Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4504. 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 13-Feb-2014 ****************************************** %chk=H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.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 -1.06738 -1.06514 0.1867 C 0.34879 -1.22671 -0.08767 C -0.5997 1.39679 -0.08759 C -1.58512 0.3671 0.18748 H -1.44067 -1.61184 -0.7165 H -1.4407 -1.61283 1.08929 H -2.22282 0.54932 -0.7148 H -2.22123 0.54891 1.09098 H -0.98079 2.45105 -0.08756 H 0.72987 -2.28096 -0.08767 C 0.62833 1.04544 1.70364 H 1.48472 1.76686 1.71649 H 0.01437 1.2362 2.62051 C 1.06753 -0.17163 1.70404 H 2.18724 -0.17958 1.71796 H 0.71621 -0.71047 2.62068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4515 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.121 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.2939 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8778 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 96.8017 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 115.0351 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2554 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 115.8705 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 96.3972 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 109.8744 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.8707 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 96.3938 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 109.8724 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 115.8643 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 110.2561 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 110.2558 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 96.8043 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 115.0468 calculate D2E/DX2 analytically ! ! A18 A(7,4,8) 107.4686 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 109.4719 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 109.4747 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.8739 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.2657 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.2481 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 109.8742 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 109.4741 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 109.4742 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 110.2484 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 110.2657 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 179.9682 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 64.2107 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -63.5839 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -179.3414 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,10) 49.3319 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) -66.4256 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0592 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 108.6773 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -132.8165 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) -108.5631 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,7) 0.0551 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 118.5613 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,3) 132.9303 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,7) -118.4515 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) 0.0547 calculate D2E/DX2 analytically ! ! D16 D(1,2,14,11) -59.5458 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) 179.245 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 61.6849 calculate D2E/DX2 analytically ! ! D19 D(10,2,14,11) 179.9627 calculate D2E/DX2 analytically ! ! D20 D(10,2,14,15) 58.7535 calculate D2E/DX2 analytically ! ! D21 D(10,2,14,16) -58.8066 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) 179.97 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,7) 63.5253 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,8) -49.395 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) -64.2769 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) 179.2784 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 66.3581 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,12) -179.299 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,13) -61.737 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,14) 59.472 calculate D2E/DX2 analytically ! ! D31 D(9,3,11,12) -58.8097 calculate D2E/DX2 analytically ! ! D32 D(9,3,11,13) 58.7523 calculate D2E/DX2 analytically ! ! D33 D(9,3,11,14) 179.9613 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,2) 0.0526 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,15) 120.7959 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,16) -120.7019 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -120.6988 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 0.0445 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 118.5467 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) 120.7962 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -118.4605 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 0.0418 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067378 -1.065142 0.186699 2 6 0 0.348793 -1.226708 -0.087668 3 6 0 -0.599699 1.396791 -0.087592 4 6 0 -1.585116 0.367100 0.187480 5 1 0 -1.440670 -1.611839 -0.716504 6 1 0 -1.440702 -1.612826 1.089286 7 1 0 -2.222823 0.549322 -0.714804 8 1 0 -2.221227 0.548909 1.090977 9 1 0 -0.980787 2.451046 -0.087560 10 1 0 0.729869 -2.280959 -0.087666 11 6 0 0.628328 1.045443 1.703639 12 1 0 1.484721 1.766856 1.716495 13 1 0 0.014366 1.236203 2.620509 14 6 0 1.067533 -0.171631 1.704042 15 1 0 2.187243 -0.179582 1.717957 16 1 0 0.716210 -0.710469 2.620679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451524 0.000000 3 C 2.520927 2.789692 0.000000 4 C 1.522948 2.521098 1.451542 0.000000 5 H 1.119821 1.935443 3.186631 2.180425 0.000000 6 H 1.119818 2.176374 3.339180 2.180417 1.805790 7 H 2.180425 3.187599 1.935492 1.119818 2.298344 8 H 2.180424 3.338716 2.176530 1.119821 2.923198 9 H 3.527930 3.910710 1.121018 2.187165 4.136919 10 H 2.187141 1.121010 3.910702 3.528041 2.356777 11 C 3.103400 2.906818 2.200000 2.767349 4.147166 12 H 4.107760 3.675154 2.781453 3.704200 5.088514 13 H 3.519913 3.675866 2.781487 3.038636 4.622134 14 C 2.767406 2.200000 2.906813 3.102698 3.771515 15 H 3.704257 2.781484 3.675868 4.107543 4.597794 16 H 3.038295 2.781482 3.675172 3.518197 4.074480 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 H 4.255766 2.356405 2.558470 0.000000 10 H 2.557928 4.137896 4.255152 5.031720 0.000000 11 C 3.424136 3.771480 2.956664 2.788075 3.779422 12 H 4.513728 4.597769 3.950787 3.130727 4.495509 13 H 3.546665 4.074448 2.794586 3.130464 4.496286 14 C 2.957399 4.146930 3.422129 3.779403 2.788099 15 H 3.951126 5.089038 4.512029 4.496277 3.130495 16 H 2.794938 4.620653 3.543241 4.495502 3.130776 11 12 13 14 15 11 C 0.000000 12 H 1.119826 0.000000 13 H 1.119817 1.805762 0.000000 14 C 1.293898 1.982911 1.982692 0.000000 15 H 1.982702 2.069339 2.745987 1.119825 0.000000 16 H 1.982906 2.746871 2.069328 1.119820 1.805737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224247 -0.761164 0.322788 2 6 0 -0.374734 -1.394783 -0.669068 3 6 0 -0.374118 1.394909 -0.669031 4 6 0 -1.223410 0.761784 0.323355 5 1 0 -2.198695 -1.148177 -0.070494 6 1 0 -1.104971 -1.149305 1.366392 7 1 0 -2.197804 1.150165 -0.068699 8 1 0 -1.102712 1.149023 1.367135 9 1 0 -0.373822 2.515927 -0.669052 10 1 0 -0.375018 -2.515793 -0.669014 11 6 0 1.534684 0.646582 0.128766 12 1 0 2.378439 1.033667 -0.497535 13 1 0 1.682477 1.034703 1.168723 14 6 0 1.534057 -0.647315 0.129562 15 1 0 2.378015 -1.035670 -0.495676 16 1 0 1.680699 -1.034624 1.169988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4119681 3.4406761 2.3135574 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 222.8610572553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.97D-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=4723764. 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) = -231.302528069 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0016 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=4699833. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 7.45D-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= 1.95D-03 1.63D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 1.26D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-07 9.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-09 6.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-12 3.63D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 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 -- -11.19128 -11.19084 -11.17614 -11.17570 -11.17470 Alpha occ. eigenvalues -- -11.17434 -1.10117 -1.06307 -0.97636 -0.80434 Alpha occ. eigenvalues -- -0.76293 -0.69340 -0.64663 -0.63110 -0.61949 Alpha occ. eigenvalues -- -0.57143 -0.52291 -0.51266 -0.49893 -0.44488 Alpha occ. eigenvalues -- -0.41152 -0.29669 -0.26704 Alpha virt. eigenvalues -- 0.03651 0.16239 0.23959 0.25939 0.27680 Alpha virt. eigenvalues -- 0.28663 0.29830 0.32675 0.34026 0.35192 Alpha virt. eigenvalues -- 0.38246 0.41636 0.43822 0.45127 0.47407 Alpha virt. eigenvalues -- 0.54316 0.58970 0.80831 0.87088 0.96074 Alpha virt. eigenvalues -- 0.98012 1.00260 1.01347 1.03461 1.07932 Alpha virt. eigenvalues -- 1.10918 1.11985 1.15929 1.16456 1.19556 Alpha virt. eigenvalues -- 1.22840 1.23646 1.26023 1.27340 1.30005 Alpha virt. eigenvalues -- 1.30717 1.32457 1.34155 1.36990 1.37306 Alpha virt. eigenvalues -- 1.39235 1.39458 1.40451 1.54035 1.66964 Alpha virt. eigenvalues -- 1.69129 1.98018 2.02499 2.15050 2.54400 Alpha virt. eigenvalues -- 2.62634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.744951 0.234478 -0.090557 0.133335 0.364061 0.360929 2 C 0.234478 5.594145 0.035116 -0.090496 -0.053466 -0.035502 3 C -0.090557 0.035116 5.594212 0.234370 0.002211 0.002833 4 C 0.133335 -0.090496 0.234370 5.745049 -0.050289 -0.057501 5 H 0.364061 -0.053466 0.002211 -0.050289 0.508245 -0.006990 6 H 0.360929 -0.035502 0.002833 -0.057501 -0.006990 0.517725 7 H -0.050305 0.002216 -0.053499 0.364081 -0.004235 0.000512 8 H -0.057482 0.002823 -0.035430 0.360969 0.000516 0.005379 9 H 0.005642 -0.000040 0.329505 -0.067614 -0.000024 -0.000071 10 H -0.067616 0.329500 -0.000040 0.005640 -0.002646 -0.004519 11 C -0.007961 -0.031043 0.082358 -0.021706 0.000116 -0.001887 12 H 0.000085 0.000704 -0.006828 0.000324 0.000002 -0.000001 13 H 0.000541 0.000911 -0.001488 -0.002762 -0.000001 0.000227 14 C -0.021693 0.082333 -0.031024 -0.007978 0.002156 -0.002000 15 H 0.000323 -0.006829 0.000705 0.000085 -0.000002 -0.000097 16 H -0.002765 -0.001493 0.000909 0.000543 0.000031 0.000458 7 8 9 10 11 12 1 C -0.050305 -0.057482 0.005642 -0.067616 -0.007961 0.000085 2 C 0.002216 0.002823 -0.000040 0.329500 -0.031043 0.000704 3 C -0.053499 -0.035430 0.329505 -0.000040 0.082358 -0.006828 4 C 0.364081 0.360969 -0.067614 0.005640 -0.021706 0.000324 5 H -0.004235 0.000516 -0.000024 -0.002646 0.000116 0.000002 6 H 0.000512 0.005379 -0.000071 -0.004519 -0.001887 -0.000001 7 H 0.508338 -0.006993 -0.002653 -0.000024 0.002158 -0.000002 8 H -0.006993 0.517505 -0.004508 -0.000071 -0.002005 -0.000096 9 H -0.002653 -0.004508 0.592386 -0.000002 -0.009374 0.000343 10 H -0.000024 -0.000071 -0.000002 0.592382 0.000743 -0.000011 11 C 0.002158 -0.002005 -0.009374 0.000743 5.499150 0.402881 12 H -0.000002 -0.000096 0.000343 -0.000011 0.402881 0.508268 13 H 0.000031 0.000455 0.000237 -0.000023 0.379358 -0.038792 14 C 0.000117 -0.001893 0.000743 -0.009369 0.267254 -0.071665 15 H 0.000002 -0.000001 -0.000011 0.000344 -0.071698 -0.013055 16 H -0.000001 0.000229 -0.000023 0.000237 -0.073260 0.006612 13 14 15 16 1 C 0.000541 -0.021693 0.000323 -0.002765 2 C 0.000911 0.082333 -0.006829 -0.001493 3 C -0.001488 -0.031024 0.000705 0.000909 4 C -0.002762 -0.007978 0.000085 0.000543 5 H -0.000001 0.002156 -0.000002 0.000031 6 H 0.000227 -0.002000 -0.000097 0.000458 7 H 0.000031 0.000117 0.000002 -0.000001 8 H 0.000455 -0.001893 -0.000001 0.000229 9 H 0.000237 0.000743 -0.000011 -0.000023 10 H -0.000023 -0.009369 0.000344 0.000237 11 C 0.379358 0.267254 -0.071698 -0.073260 12 H -0.038792 -0.071665 -0.013055 0.006612 13 H 0.542435 -0.073285 0.006619 -0.011366 14 C -0.073285 5.499132 0.402847 0.379385 15 H 0.006619 0.402847 0.508312 -0.038806 16 H -0.011366 0.379385 -0.038806 0.542440 Mulliken charges: 1 1 C -0.545966 2 C -0.063360 3 C -0.063352 4 C -0.546052 5 H 0.240315 6 H 0.220505 7 H 0.240257 8 H 0.220603 9 H 0.155462 10 H 0.155472 11 C -0.415085 12 H 0.211230 13 H 0.196902 14 C -0.415061 15 H 0.211261 16 H 0.196869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085147 2 C 0.092112 3 C 0.092110 4 C -0.085192 11 C -0.006952 14 C -0.006931 APT charges: 1 1 C -0.913793 2 C -0.424010 3 C -0.424084 4 C -0.913696 5 H 0.479558 6 H 0.390208 7 H 0.479543 8 H 0.390208 9 H 0.473961 10 H 0.473944 11 C -1.065166 12 H 0.587379 13 H 0.471827 14 C -1.065031 15 H 0.587440 16 H 0.471712 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044027 2 C 0.049934 3 C 0.049877 4 C -0.043945 11 C -0.005960 14 C -0.005879 Electronic spatial extent (au): = 619.3522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5989 Y= 0.0002 Z= 2.9722 Tot= 3.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9309 YY= -37.2645 ZZ= -43.7713 XY= -0.0005 XZ= 1.9436 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3913 YY= 1.0577 ZZ= -5.4490 XY= -0.0005 XZ= 1.9436 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2442 YYY= 0.0036 ZZZ= 13.5079 XYY= -4.3770 XXY= -0.0034 XXZ= -3.0605 XZZ= 0.8220 YZZ= -0.0006 YYZ= 0.2693 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -394.3844 YYYY= -318.0509 ZZZZ= -123.7304 XXXY= -0.0118 XXXZ= 1.3885 YYYX= -0.0053 YYYZ= -0.0045 ZZZX= 2.3820 ZZZY= 0.0032 XXYY= -120.5703 XXZZ= -86.3790 YYZZ= -77.0183 XXYZ= 0.0068 YYXZ= 5.5758 ZZXY= 0.0060 N-N= 2.228610572553D+02 E-N=-9.834414268346D+02 KE= 2.309293474594D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.127 0.005 86.661 5.101 -0.009 50.957 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 -0.018985921 -0.033729984 -0.002636354 2 6 0.042934999 0.013027999 0.020906825 3 6 0.041351202 0.017453694 0.020912721 4 6 -0.036147488 0.013775633 -0.002673821 5 1 -0.011218361 0.007827568 0.012194201 6 1 0.003980647 0.003829349 -0.019032133 7 1 -0.003618104 -0.013214907 0.012197420 8 1 0.005505456 -0.000371779 -0.019046641 9 1 -0.004060090 -0.020519041 0.006690525 10 1 -0.016250073 0.013174026 0.006667533 11 6 -0.002308752 0.124489503 0.044424565 12 1 -0.034718004 0.002389109 -0.025139364 13 1 -0.014440155 0.010166285 -0.037408931 14 6 0.077708921 -0.097219717 0.044528603 15 1 -0.025145402 -0.024072668 -0.025186079 16 1 -0.004588875 -0.017005070 -0.037399069 ------------------------------------------------------------------- Cartesian Forces: Max 0.124489503 RMS 0.033038010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.136021723 RMS 0.020265292 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10145 -0.01720 -0.00142 0.00105 0.00247 Eigenvalues --- 0.00681 0.01754 0.02290 0.02660 0.03351 Eigenvalues --- 0.04075 0.04139 0.04395 0.04698 0.04733 Eigenvalues --- 0.05074 0.05556 0.06040 0.09400 0.10068 Eigenvalues --- 0.10138 0.10244 0.11094 0.11375 0.12142 Eigenvalues --- 0.14829 0.16877 0.22802 0.28758 0.28883 Eigenvalues --- 0.29085 0.29351 0.29370 0.29488 0.29886 Eigenvalues --- 0.29896 0.30307 0.30317 0.31347 0.33426 Eigenvalues --- 0.35584 0.85825 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 R14 1 0.61165 0.61141 -0.16550 -0.16543 -0.10373 D41 D39 D24 D5 D19 1 -0.09980 0.09957 0.08955 -0.08945 0.08942 RFO step: Lambda0=1.009046955D-02 Lambda=-8.71864923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.04727012 RMS(Int)= 0.00206261 Iteration 2 RMS(Cart)= 0.00246092 RMS(Int)= 0.00098778 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00098778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74298 0.02422 0.00000 0.02086 0.02136 2.76435 R2 2.87795 0.00662 0.00000 0.01047 0.01082 2.88877 R3 2.11616 -0.00992 0.00000 -0.00825 -0.00825 2.10791 R4 2.11615 -0.01854 0.00000 -0.01827 -0.01827 2.09788 R5 2.11840 -0.01791 0.00000 -0.01053 -0.01053 2.10787 R6 4.15740 -0.01912 0.00000 0.18944 0.18960 4.34700 R7 2.74302 0.02422 0.00000 0.01926 0.01906 2.76208 R8 2.11842 -0.01792 0.00000 -0.01307 -0.01307 2.10535 R9 4.15740 -0.01913 0.00000 -0.10059 -0.10100 4.05640 R10 2.11615 -0.00992 0.00000 -0.01383 -0.01383 2.10232 R11 2.11615 -0.01855 0.00000 -0.01786 -0.01786 2.09830 R12 2.11617 -0.02530 0.00000 -0.02878 -0.02878 2.08738 R13 2.11615 -0.02098 0.00000 -0.02219 -0.02219 2.09395 R14 2.44511 0.13602 0.00000 0.02995 0.02959 2.47470 R15 2.11616 -0.02528 0.00000 -0.02635 -0.02635 2.08981 R16 2.11615 -0.02099 0.00000 -0.02459 -0.02459 2.09156 A1 2.02245 -0.00799 0.00000 -0.00288 -0.00316 2.01929 A2 1.68951 0.01350 0.00000 -0.00532 -0.00516 1.68434 A3 2.00774 0.00020 0.00000 0.01670 0.01662 2.02436 A4 1.92433 -0.00965 0.00000 -0.00963 -0.00980 1.91452 A5 1.92432 0.00788 0.00000 0.00292 0.00306 1.92738 A6 1.87569 -0.00463 0.00000 -0.00500 -0.00501 1.87069 A7 2.02232 -0.01576 0.00000 -0.03583 -0.03653 1.98579 A8 1.68245 0.03253 0.00000 -0.01602 -0.01708 1.66537 A9 1.91767 -0.01061 0.00000 -0.02927 -0.03051 1.88717 A10 2.02233 -0.01575 0.00000 -0.02234 -0.02210 2.00023 A11 1.68239 0.03255 0.00000 0.05287 0.05232 1.73471 A12 1.91763 -0.01062 0.00000 0.00031 0.00080 1.91844 A13 2.02221 -0.00798 0.00000 -0.01005 -0.01119 2.01103 A14 1.92433 -0.00966 0.00000 -0.00138 -0.00116 1.92317 A15 1.92433 0.00789 0.00000 0.00462 0.00474 1.92907 A16 1.68955 0.01352 0.00000 0.03665 0.03688 1.72643 A17 2.00794 0.00018 0.00000 -0.01524 -0.01479 1.99316 A18 1.87568 -0.00463 0.00000 -0.01119 -0.01120 1.86448 A19 1.91065 -0.01596 0.00000 -0.05359 -0.05528 1.85537 A20 1.91069 -0.01721 0.00000 -0.10332 -0.10331 1.80738 A21 1.91766 -0.01723 0.00000 0.04937 0.04862 1.96628 A22 1.87565 0.00051 0.00000 0.03260 0.02744 1.90308 A23 1.92450 0.02723 0.00000 0.04316 0.04387 1.96837 A24 1.92419 0.02261 0.00000 0.02924 0.02969 1.95388 A25 1.91767 -0.01722 0.00000 -0.06582 -0.06655 1.85112 A26 1.91068 -0.01599 0.00000 -0.04147 -0.04047 1.87022 A27 1.91069 -0.01719 0.00000 0.00226 0.00324 1.91393 A28 1.92420 0.02727 0.00000 0.03912 0.03670 1.96090 A29 1.92450 0.02257 0.00000 0.03974 0.03867 1.96317 A30 1.87561 0.00051 0.00000 0.02772 0.02582 1.90143 D1 3.14104 0.00494 0.00000 -0.04656 -0.04615 3.09489 D2 1.12069 0.00370 0.00000 0.00995 0.01005 1.13074 D3 -1.10975 -0.00125 0.00000 -0.06213 -0.06183 -1.17158 D4 -3.13010 -0.00249 0.00000 -0.00562 -0.00564 -3.13574 D5 0.86100 0.00102 0.00000 -0.06539 -0.06510 0.79590 D6 -1.15935 -0.00022 0.00000 -0.00888 -0.00891 -1.16826 D7 0.00103 -0.00002 0.00000 -0.03575 -0.03549 -0.03445 D8 1.89678 0.00622 0.00000 0.00331 0.00332 1.90009 D9 -2.31809 -0.00059 0.00000 -0.00849 -0.00828 -2.32636 D10 -1.89478 -0.00622 0.00000 -0.02143 -0.02123 -1.91602 D11 0.00096 0.00001 0.00000 0.01763 0.01757 0.01853 D12 2.06928 -0.00679 0.00000 0.00584 0.00598 2.07526 D13 2.32007 0.00058 0.00000 -0.01110 -0.01092 2.30916 D14 -2.06737 0.00681 0.00000 0.02796 0.02789 -2.03948 D15 0.00095 0.00001 0.00000 0.01617 0.01629 0.01725 D16 -1.03927 0.00097 0.00000 -0.06072 -0.05936 -1.09863 D17 3.12841 -0.01169 0.00000 -0.04108 -0.04176 3.08665 D18 1.07660 0.00705 0.00000 -0.05175 -0.05126 1.02535 D19 3.14094 0.00642 0.00000 -0.00287 -0.00203 3.13891 D20 1.02544 -0.00624 0.00000 0.01677 0.01557 1.04101 D21 -1.02637 0.01250 0.00000 0.00610 0.00608 -1.02029 D22 3.14107 -0.00493 0.00000 -0.01567 -0.01562 3.12545 D23 1.10873 0.00126 0.00000 -0.03230 -0.03216 1.07657 D24 -0.86211 -0.00102 0.00000 -0.03488 -0.03468 -0.89678 D25 -1.12184 -0.00369 0.00000 0.00801 0.00788 -1.11396 D26 3.12900 0.00249 0.00000 -0.00863 -0.00866 3.12034 D27 1.15817 0.00022 0.00000 -0.01120 -0.01118 1.14699 D28 -3.12936 0.01166 0.00000 -0.00809 -0.01118 -3.14054 D29 -1.07751 -0.00708 0.00000 -0.06018 -0.05863 -1.13614 D30 1.03798 -0.00096 0.00000 -0.05858 -0.05963 0.97836 D31 -1.02642 0.00622 0.00000 -0.00728 -0.00953 -1.03595 D32 1.02542 -0.01252 0.00000 -0.05937 -0.05698 0.96844 D33 3.14092 -0.00640 0.00000 -0.05777 -0.05798 3.08294 D34 0.00092 -0.00001 0.00000 0.06847 0.06833 0.06925 D35 2.10829 -0.01353 0.00000 -0.00046 -0.00118 2.10710 D36 -2.10664 0.01802 0.00000 0.08265 0.08376 -2.02288 D37 -2.10659 0.01351 0.00000 0.07565 0.07534 -2.03125 D38 0.00078 -0.00001 0.00000 0.00672 0.00583 0.00660 D39 2.06903 0.03153 0.00000 0.08983 0.09077 2.15980 D40 2.10829 -0.01803 0.00000 -0.00947 -0.01033 2.09796 D41 -2.06753 -0.03155 0.00000 -0.07840 -0.07985 -2.14737 D42 0.00073 -0.00001 0.00000 0.00471 0.00510 0.00583 Item Value Threshold Converged? Maximum Force 0.136022 0.000450 NO RMS Force 0.020265 0.000300 NO Maximum Displacement 0.163390 0.001800 NO RMS Displacement 0.046974 0.001200 NO Predicted change in Energy=-2.503262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069045 -1.078963 0.166058 2 6 0 0.354897 -1.231513 -0.132250 3 6 0 -0.580933 1.390898 -0.031573 4 6 0 -1.589492 0.358047 0.197303 5 1 0 -1.445717 -1.595394 -0.748086 6 1 0 -1.446017 -1.646794 1.042354 7 1 0 -2.237499 0.551006 -0.686159 8 1 0 -2.216266 0.525650 1.098406 9 1 0 -0.974150 2.433265 -0.022689 10 1 0 0.710336 -2.288326 -0.100522 11 6 0 0.655581 1.061049 1.691774 12 1 0 1.474074 1.800414 1.632278 13 1 0 -0.006849 1.322665 2.540637 14 6 0 1.090580 -0.171531 1.772151 15 1 0 2.194983 -0.228630 1.771311 16 1 0 0.704177 -0.699330 2.664980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462829 0.000000 3 C 2.525376 2.786207 0.000000 4 C 1.528672 2.532973 1.461627 0.000000 5 H 1.115457 1.937491 3.190483 2.174940 0.000000 6 H 1.110151 2.189850 3.336055 2.180387 1.791178 7 H 2.179073 3.194481 1.969292 1.112498 2.288622 8 H 2.181782 3.348584 2.167907 1.110371 2.915838 9 H 3.518575 3.899867 1.114104 2.175677 4.120518 10 H 2.167907 1.115436 3.899849 3.518693 2.355431 11 C 3.143532 2.945050 2.146554 2.787115 4.174334 12 H 4.111941 3.682214 2.675661 3.677636 5.071767 13 H 3.540438 3.714702 2.636379 2.987718 4.626134 14 C 2.840237 2.300334 2.913513 3.153313 3.848608 15 H 3.735476 2.831119 3.684966 4.140524 4.633584 16 H 3.087563 2.868747 3.645814 3.531061 4.132069 6 7 8 9 10 6 H 0.000000 7 H 2.905948 0.000000 8 H 2.305633 1.784872 0.000000 9 H 4.243096 2.362021 2.537460 0.000000 10 H 2.523408 4.134551 4.233308 5.013678 0.000000 11 C 3.488678 3.779501 2.980981 2.734664 3.799163 12 H 4.556115 4.551038 3.940641 3.022122 4.505961 13 H 3.624051 3.997934 2.756227 2.956306 4.530931 14 C 3.023794 4.200174 3.446045 3.777502 2.851721 15 H 3.974852 5.127757 4.525578 4.510823 3.154407 16 H 2.855510 4.631084 3.533231 4.455726 3.189506 11 12 13 14 15 11 C 0.000000 12 H 1.104595 0.000000 13 H 1.108072 1.801802 0.000000 14 C 1.309556 2.013752 2.006874 0.000000 15 H 2.009815 2.157790 2.801150 1.105878 0.000000 16 H 2.012070 2.812104 2.146971 1.106807 1.800751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283234 -0.709967 0.316935 2 6 0 -0.467316 -1.386629 -0.691169 3 6 0 -0.275142 1.392677 -0.652684 4 6 0 -1.197990 0.816314 0.323283 5 1 0 -2.272974 -1.029510 -0.086240 6 1 0 -1.206757 -1.106675 1.350961 7 1 0 -2.146990 1.255447 -0.056473 8 1 0 -1.060423 1.194298 1.358236 9 1 0 -0.233148 2.505986 -0.650194 10 1 0 -0.516953 -2.499635 -0.636856 11 6 0 1.570369 0.589584 0.093523 12 1 0 2.364824 0.963803 -0.576500 13 1 0 1.679516 1.068932 1.086566 14 6 0 1.553685 -0.717016 0.179870 15 1 0 2.344957 -1.189034 -0.431729 16 1 0 1.645720 -1.073390 1.223685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4007632 3.3674332 2.2768667 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 221.8247238541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.003833 0.001485 0.022890 Ang= 2.67 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=4723690. 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) = -231.327469340 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013418562 -0.025871123 -0.001593036 2 6 0.032934033 0.011164338 0.012375865 3 6 0.032435911 0.012477958 0.020868057 4 6 -0.026318834 0.010862930 -0.005937491 5 1 -0.009417346 0.005779066 0.009666920 6 1 0.003296902 0.002619684 -0.013985599 7 1 -0.003159277 -0.010421790 0.009359621 8 1 0.003661603 0.000230772 -0.013954081 9 1 -0.004327110 -0.015303234 0.005024667 10 1 -0.012579924 0.009504603 0.007539822 11 6 0.004056013 0.092105635 0.030439812 12 1 -0.025810076 -0.000462826 -0.022383567 13 1 -0.012958550 0.005461862 -0.031253502 14 6 0.056693385 -0.064260621 0.046211214 15 1 -0.019215068 -0.018800496 -0.022112701 16 1 -0.005873102 -0.015086758 -0.030266002 ------------------------------------------------------------------- Cartesian Forces: Max 0.092105635 RMS 0.024902999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095786082 RMS 0.015029393 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09984 -0.01410 -0.00143 0.00108 0.00254 Eigenvalues --- 0.00687 0.01756 0.02289 0.02647 0.03348 Eigenvalues --- 0.04072 0.04135 0.04393 0.04696 0.04728 Eigenvalues --- 0.05072 0.05547 0.06063 0.09400 0.10067 Eigenvalues --- 0.10105 0.10229 0.11081 0.11361 0.12129 Eigenvalues --- 0.14802 0.16782 0.22791 0.28757 0.28880 Eigenvalues --- 0.29085 0.29350 0.29365 0.29487 0.29886 Eigenvalues --- 0.29895 0.30304 0.30368 0.31328 0.33423 Eigenvalues --- 0.35576 0.85574 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 -0.62804 -0.59924 0.17215 0.16105 0.10054 R14 D39 D24 D19 D33 1 0.10049 -0.09741 -0.09298 -0.08753 0.08740 RFO step: Lambda0=5.745139754D-03 Lambda=-6.25976960D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.04866286 RMS(Int)= 0.00236877 Iteration 2 RMS(Cart)= 0.00281610 RMS(Int)= 0.00114118 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00114118 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76435 0.01786 0.00000 0.02210 0.02273 2.78708 R2 2.88877 0.00476 0.00000 0.01102 0.01152 2.90029 R3 2.10791 -0.00742 0.00000 -0.00801 -0.00801 2.09990 R4 2.09788 -0.01350 0.00000 -0.01574 -0.01574 2.08214 R5 2.10787 -0.01280 0.00000 -0.00794 -0.00794 2.09993 R6 4.34700 -0.01405 0.00000 0.17664 0.17673 4.52373 R7 2.76208 0.01789 0.00000 0.01643 0.01620 2.77828 R8 2.10535 -0.01275 0.00000 -0.01046 -0.01046 2.09490 R9 4.05640 -0.01642 0.00000 -0.09854 -0.09899 3.95741 R10 2.10232 -0.00740 0.00000 -0.01298 -0.01298 2.08934 R11 2.09830 -0.01336 0.00000 -0.01443 -0.01443 2.08387 R12 2.08738 -0.01823 0.00000 -0.02460 -0.02460 2.06279 R13 2.09395 -0.01491 0.00000 -0.01771 -0.01771 2.07624 R14 2.47470 0.09579 0.00000 0.02337 0.02288 2.49759 R15 2.08981 -0.01820 0.00000 -0.02170 -0.02170 2.06810 R16 2.09156 -0.01517 0.00000 -0.02120 -0.02120 2.07036 A1 2.01929 -0.00663 0.00000 -0.00423 -0.00460 2.01468 A2 1.68434 0.01109 0.00000 -0.00286 -0.00271 1.68164 A3 2.02436 -0.00019 0.00000 0.01566 0.01566 2.04001 A4 1.91452 -0.00737 0.00000 -0.00922 -0.00935 1.90518 A5 1.92738 0.00638 0.00000 0.00208 0.00227 1.92966 A6 1.87069 -0.00380 0.00000 -0.00439 -0.00443 1.86626 A7 1.98579 -0.01238 0.00000 -0.03825 -0.03954 1.94626 A8 1.66537 0.02439 0.00000 -0.01993 -0.02132 1.64405 A9 1.88717 -0.00872 0.00000 -0.04672 -0.04825 1.83892 A10 2.00023 -0.01288 0.00000 -0.02031 -0.02034 1.97989 A11 1.73471 0.02563 0.00000 0.05590 0.05485 1.78956 A12 1.91844 -0.00679 0.00000 0.01199 0.01238 1.93082 A13 2.01103 -0.00642 0.00000 -0.00987 -0.01133 1.99970 A14 1.92317 -0.00656 0.00000 0.00179 0.00200 1.92517 A15 1.92907 0.00562 0.00000 0.00325 0.00338 1.93245 A16 1.72643 0.01085 0.00000 0.04000 0.04033 1.76676 A17 1.99316 0.00007 0.00000 -0.01964 -0.01915 1.97401 A18 1.86448 -0.00375 0.00000 -0.01164 -0.01161 1.85287 A19 1.85537 -0.01325 0.00000 -0.05245 -0.05363 1.80173 A20 1.80738 -0.01556 0.00000 -0.11979 -0.11901 1.68837 A21 1.96628 -0.01223 0.00000 0.04939 0.04793 2.01421 A22 1.90308 -0.00057 0.00000 0.02995 0.02397 1.92705 A23 1.96837 0.02037 0.00000 0.04458 0.04490 2.01327 A24 1.95388 0.01702 0.00000 0.03191 0.03186 1.98574 A25 1.85112 -0.01251 0.00000 -0.06645 -0.06756 1.78356 A26 1.87022 -0.01281 0.00000 -0.04653 -0.04522 1.82500 A27 1.91393 -0.01381 0.00000 0.00246 0.00352 1.91745 A28 1.96090 0.01963 0.00000 0.03494 0.03221 1.99311 A29 1.96317 0.01651 0.00000 0.03850 0.03721 2.00038 A30 1.90143 0.00035 0.00000 0.02966 0.02759 1.92901 D1 3.09489 0.00225 0.00000 -0.05852 -0.05805 3.03684 D2 1.13074 0.00303 0.00000 0.01547 0.01544 1.14618 D3 -1.17158 -0.00219 0.00000 -0.07245 -0.07210 -1.24368 D4 -3.13574 -0.00141 0.00000 0.00153 0.00139 -3.13434 D5 0.79590 -0.00027 0.00000 -0.07406 -0.07368 0.72223 D6 -1.16826 0.00051 0.00000 -0.00007 -0.00019 -1.16844 D7 -0.03445 -0.00008 0.00000 -0.04120 -0.04096 -0.07542 D8 1.90009 0.00552 0.00000 0.00409 0.00406 1.90415 D9 -2.32636 0.00030 0.00000 -0.00714 -0.00694 -2.33330 D10 -1.91602 -0.00563 0.00000 -0.02971 -0.02952 -1.94554 D11 0.01853 -0.00003 0.00000 0.01558 0.01550 0.03403 D12 2.07526 -0.00525 0.00000 0.00434 0.00450 2.07976 D13 2.30916 -0.00031 0.00000 -0.01995 -0.01979 2.28937 D14 -2.03948 0.00529 0.00000 0.02534 0.02523 -2.01425 D15 0.01725 0.00007 0.00000 0.01411 0.01423 0.03148 D16 -1.09863 -0.00006 0.00000 -0.07232 -0.07046 -1.16910 D17 3.08665 -0.00980 0.00000 -0.05431 -0.05474 3.03192 D18 1.02535 0.00456 0.00000 -0.06447 -0.06376 0.96159 D19 3.13891 0.00562 0.00000 -0.00957 -0.00874 3.13017 D20 1.04101 -0.00411 0.00000 0.00845 0.00698 1.04800 D21 -1.02029 0.01024 0.00000 -0.00171 -0.00204 -1.02233 D22 3.12545 -0.00301 0.00000 -0.01946 -0.01943 3.10602 D23 1.07657 0.00081 0.00000 -0.04189 -0.04175 1.03482 D24 -0.89678 -0.00091 0.00000 -0.04355 -0.04331 -0.94009 D25 -1.11396 -0.00106 0.00000 0.01962 0.01940 -1.09457 D26 3.12034 0.00277 0.00000 -0.00282 -0.00293 3.11741 D27 1.14699 0.00104 0.00000 -0.00448 -0.00448 1.14250 D28 -3.14054 0.00751 0.00000 -0.03026 -0.03389 3.10876 D29 -1.13614 -0.00520 0.00000 -0.06985 -0.06844 -1.20458 D30 0.97836 -0.00102 0.00000 -0.08081 -0.08218 0.89618 D31 -1.03595 0.00338 0.00000 -0.01952 -0.02189 -1.05784 D32 0.96844 -0.00932 0.00000 -0.05911 -0.05644 0.91200 D33 3.08294 -0.00515 0.00000 -0.07007 -0.07017 3.01276 D34 0.06925 0.00087 0.00000 0.08612 0.08586 0.15511 D35 2.10710 -0.01174 0.00000 0.00835 0.00766 2.11476 D36 -2.02288 0.01639 0.00000 0.10387 0.10506 -1.91782 D37 -2.03125 0.01226 0.00000 0.08604 0.08567 -1.94558 D38 0.00660 -0.00035 0.00000 0.00828 0.00747 0.01407 D39 2.15980 0.02778 0.00000 0.10380 0.10487 2.26468 D40 2.09796 -0.01555 0.00000 -0.01203 -0.01327 2.08469 D41 -2.14737 -0.02815 0.00000 -0.08979 -0.09148 -2.23885 D42 0.00583 -0.00003 0.00000 0.00573 0.00593 0.01176 Item Value Threshold Converged? Maximum Force 0.095786 0.000450 NO RMS Force 0.015029 0.000300 NO Maximum Displacement 0.179647 0.001800 NO RMS Displacement 0.048478 0.001200 NO Predicted change in Energy=-2.111373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065932 -1.089311 0.145681 2 6 0 0.366311 -1.224360 -0.179357 3 6 0 -0.567968 1.387059 0.029872 4 6 0 -1.594964 0.350081 0.207219 5 1 0 -1.447805 -1.579116 -0.775767 6 1 0 -1.440497 -1.676100 0.999727 7 1 0 -2.256721 0.552795 -0.654988 8 1 0 -2.211100 0.501091 1.109219 9 1 0 -0.975521 2.417926 0.041838 10 1 0 0.703964 -2.280211 -0.101826 11 6 0 0.686589 1.070556 1.676525 12 1 0 1.473970 1.813637 1.537213 13 1 0 -0.023531 1.404294 2.445608 14 6 0 1.104279 -0.172606 1.840485 15 1 0 2.192764 -0.285454 1.827728 16 1 0 0.674821 -0.687764 2.706794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474859 0.000000 3 C 2.528594 2.781395 0.000000 4 C 1.534768 2.544583 1.470202 0.000000 5 H 1.111217 1.942312 3.197086 2.170189 0.000000 6 H 1.101823 2.204283 3.329394 2.181132 1.778156 7 H 2.180725 3.203872 2.004224 1.105629 2.283413 8 H 2.183848 3.358669 2.156342 1.102738 2.909133 9 H 3.509939 3.887889 1.108571 2.164958 4.107052 10 H 2.147565 1.111235 3.883816 3.506995 2.361322 11 C 3.174877 2.968756 2.094172 2.807745 4.194060 12 H 4.100558 3.661003 2.573628 3.650923 5.039586 13 H 3.548849 3.735269 2.476386 2.931067 4.615902 14 C 2.902159 2.393855 2.916725 3.197917 3.916144 15 H 3.754274 2.871561 3.694757 4.168554 4.658916 16 H 3.122621 2.951776 3.607676 3.532269 4.174720 6 7 8 9 10 6 H 0.000000 7 H 2.893488 0.000000 8 H 2.312137 1.765554 0.000000 9 H 4.230225 2.367647 2.517978 0.000000 10 H 2.485374 4.134920 4.207121 4.991373 0.000000 11 C 3.539304 3.790396 3.007113 2.692623 3.793478 12 H 4.578349 4.507053 3.935187 2.932801 4.476489 13 H 3.686081 3.914828 2.717934 2.777021 4.538088 14 C 3.072988 4.248519 3.461265 3.777771 2.893928 15 H 3.977446 5.163764 4.530886 4.531633 3.149406 16 H 2.892310 4.629741 3.506303 4.412588 3.228790 11 12 13 14 15 11 C 0.000000 12 H 1.091580 0.000000 13 H 1.098700 1.798681 0.000000 14 C 1.321666 2.042990 2.030947 0.000000 15 H 2.032287 2.237688 2.854644 1.094393 0.000000 16 H 2.037961 2.874642 2.220950 1.095589 1.799657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322799 -0.680042 0.309299 2 6 0 -0.528762 -1.376432 -0.720144 3 6 0 -0.203882 1.384411 -0.628703 4 6 0 -1.186399 0.848575 0.324730 5 1 0 -2.319649 -0.953122 -0.098769 6 1 0 -1.273978 -1.083262 1.333528 7 1 0 -2.118053 1.320566 -0.038121 8 1 0 -1.036344 1.216545 1.353376 9 1 0 -0.146326 2.491486 -0.627181 10 1 0 -0.591144 -2.479980 -0.605545 11 6 0 1.592340 0.551326 0.053286 12 1 0 2.326212 0.914726 -0.668460 13 1 0 1.655278 1.127267 0.986813 14 6 0 1.577364 -0.757726 0.234833 15 1 0 2.318960 -1.301392 -0.358598 16 1 0 1.617877 -1.073508 1.283144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992259 3.3038885 2.2501600 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 221.0841198592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.003088 0.001237 0.013722 Ang= 1.62 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=4723672. 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) = -231.348058094 A.U. after 17 cycles NFock= 17 Conv=0.34D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009193529 -0.018273043 -0.002131169 2 6 0.023417663 0.008447168 0.008858961 3 6 0.023130336 0.008559159 0.018430452 4 6 -0.017654343 0.007518011 -0.007385384 5 1 -0.007975316 0.003939580 0.007316003 6 1 0.003077817 0.001497203 -0.009508993 7 1 -0.002337480 -0.007681292 0.006546160 8 1 0.002122269 0.000317965 -0.009364745 9 1 -0.003800217 -0.010666759 0.003951837 10 1 -0.008742670 0.006813957 0.006901330 11 6 0.006609409 0.068197377 0.018762409 12 1 -0.017233625 -0.002344808 -0.018158413 13 1 -0.011096963 0.002379696 -0.024097672 14 6 0.039929783 -0.040953813 0.041932905 15 1 -0.013668059 -0.014545835 -0.018428692 16 1 -0.006585075 -0.013204566 -0.023624989 ------------------------------------------------------------------- Cartesian Forces: Max 0.068197377 RMS 0.018355739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066744590 RMS 0.010847558 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09792 -0.00714 -0.00211 0.00119 0.00316 Eigenvalues --- 0.00711 0.01763 0.02285 0.02615 0.03348 Eigenvalues --- 0.04062 0.04121 0.04386 0.04700 0.04713 Eigenvalues --- 0.05066 0.05522 0.06127 0.09395 0.10033 Eigenvalues --- 0.10069 0.10184 0.11053 0.11321 0.12098 Eigenvalues --- 0.14718 0.16638 0.22751 0.28755 0.28870 Eigenvalues --- 0.29083 0.29348 0.29358 0.29485 0.29886 Eigenvalues --- 0.29893 0.30290 0.30444 0.31296 0.33414 Eigenvalues --- 0.35555 0.85516 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.64750 0.58251 -0.17881 -0.15333 -0.09927 D24 R14 D39 A1 D19 1 0.09862 -0.09642 0.09394 0.08909 0.08425 RFO step: Lambda0=3.319536679D-03 Lambda=-4.29695318D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.05478179 RMS(Int)= 0.00327307 Iteration 2 RMS(Cart)= 0.00376888 RMS(Int)= 0.00175086 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00175085 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00175085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78708 0.01244 0.00000 0.03053 0.03166 2.81874 R2 2.90029 0.00320 0.00000 0.01297 0.01370 2.91399 R3 2.09990 -0.00506 0.00000 -0.01015 -0.01015 2.08975 R4 2.08214 -0.00921 0.00000 -0.01561 -0.01561 2.06653 R5 2.09993 -0.00865 0.00000 -0.00709 -0.00709 2.09284 R6 4.52373 -0.01085 0.00000 0.12040 0.12068 4.64441 R7 2.77828 0.01287 0.00000 0.01109 0.01053 2.78881 R8 2.09490 -0.00848 0.00000 -0.00976 -0.00976 2.08514 R9 3.95741 -0.01283 0.00000 -0.01409 -0.01494 3.94247 R10 2.08934 -0.00511 0.00000 -0.01198 -0.01198 2.07736 R11 2.08387 -0.00880 0.00000 -0.01131 -0.01131 2.07256 R12 2.06279 -0.01171 0.00000 -0.02201 -0.02201 2.04078 R13 2.07624 -0.00897 0.00000 -0.01206 -0.01206 2.06419 R14 2.49759 0.06674 0.00000 0.02442 0.02377 2.52136 R15 2.06810 -0.01188 0.00000 -0.01746 -0.01746 2.05064 R16 2.07036 -0.00989 0.00000 -0.01845 -0.01845 2.05191 A1 2.01468 -0.00504 0.00000 -0.01053 -0.01043 2.00425 A2 1.68164 0.00901 0.00000 0.00731 0.00752 1.68915 A3 2.04001 -0.00098 0.00000 0.01556 0.01524 2.05526 A4 1.90518 -0.00550 0.00000 -0.01097 -0.01093 1.89425 A5 1.92966 0.00513 0.00000 -0.00002 -0.00006 1.92960 A6 1.86626 -0.00297 0.00000 -0.00243 -0.00252 1.86373 A7 1.94626 -0.00879 0.00000 -0.04838 -0.05320 1.89306 A8 1.64405 0.01760 0.00000 -0.02578 -0.02899 1.61505 A9 1.83892 -0.00697 0.00000 -0.11406 -0.11661 1.72231 A10 1.97989 -0.00962 0.00000 -0.01638 -0.01895 1.96094 A11 1.78956 0.01932 0.00000 0.05985 0.05666 1.84622 A12 1.93082 -0.00441 0.00000 0.06151 0.06190 1.99272 A13 1.99970 -0.00458 0.00000 -0.00329 -0.00561 1.99409 A14 1.92517 -0.00415 0.00000 0.00788 0.00842 1.93358 A15 1.93245 0.00343 0.00000 0.00008 -0.00006 1.93239 A16 1.76676 0.00801 0.00000 0.04310 0.04333 1.81009 A17 1.97401 0.00006 0.00000 -0.03047 -0.02951 1.94450 A18 1.85287 -0.00269 0.00000 -0.01359 -0.01348 1.83939 A19 1.80173 -0.00923 0.00000 -0.04025 -0.04001 1.76172 A20 1.68837 -0.01263 0.00000 -0.15358 -0.15091 1.53746 A21 2.01421 -0.00896 0.00000 0.03044 0.02721 2.04142 A22 1.92705 -0.00132 0.00000 0.03248 0.02462 1.95167 A23 2.01327 0.01392 0.00000 0.05121 0.05047 2.06374 A24 1.98574 0.01179 0.00000 0.04216 0.03952 2.02526 A25 1.78356 -0.00837 0.00000 -0.05660 -0.05898 1.72458 A26 1.82500 -0.00984 0.00000 -0.06113 -0.05879 1.76621 A27 1.91745 -0.01115 0.00000 -0.00155 -0.00058 1.91687 A28 1.99311 0.01335 0.00000 0.03028 0.02708 2.02019 A29 2.00038 0.01147 0.00000 0.03652 0.03548 2.03586 A30 1.92901 0.00021 0.00000 0.03312 0.03051 1.95952 D1 3.03684 0.00046 0.00000 -0.09285 -0.09238 2.94446 D2 1.14618 0.00218 0.00000 0.05341 0.05253 1.19870 D3 -1.24368 -0.00245 0.00000 -0.10496 -0.10428 -1.34796 D4 -3.13434 -0.00073 0.00000 0.04130 0.04063 -3.09372 D5 0.72223 -0.00088 0.00000 -0.09828 -0.09746 0.62477 D6 -1.16844 0.00084 0.00000 0.04798 0.04745 -1.12099 D7 -0.07542 0.00024 0.00000 -0.07208 -0.07145 -0.14687 D8 1.90415 0.00479 0.00000 -0.01485 -0.01450 1.88965 D9 -2.33330 0.00102 0.00000 -0.02668 -0.02597 -2.35927 D10 -1.94554 -0.00485 0.00000 -0.06898 -0.06883 -2.01437 D11 0.03403 -0.00030 0.00000 -0.01175 -0.01188 0.02215 D12 2.07976 -0.00407 0.00000 -0.02358 -0.02335 2.05641 D13 2.28937 -0.00093 0.00000 -0.05941 -0.05923 2.23014 D14 -2.01425 0.00362 0.00000 -0.00218 -0.00227 -2.01652 D15 0.03148 -0.00015 0.00000 -0.01401 -0.01375 0.01773 D16 -1.16910 -0.00041 0.00000 -0.10773 -0.10496 -1.27406 D17 3.03192 -0.00779 0.00000 -0.09343 -0.09289 2.93903 D18 0.96159 0.00291 0.00000 -0.09765 -0.09639 0.86520 D19 3.13017 0.00442 0.00000 -0.02519 -0.02545 3.10472 D20 1.04800 -0.00295 0.00000 -0.01089 -0.01338 1.03462 D21 -1.02233 0.00774 0.00000 -0.01511 -0.01688 -1.03921 D22 3.10602 -0.00152 0.00000 -0.03610 -0.03531 3.07072 D23 1.03482 0.00059 0.00000 -0.07112 -0.07074 0.96408 D24 -0.94009 -0.00071 0.00000 -0.06690 -0.06626 -1.00635 D25 -1.09457 0.00042 0.00000 0.06670 0.06715 -1.02742 D26 3.11741 0.00253 0.00000 0.03168 0.03171 -3.13406 D27 1.14250 0.00122 0.00000 0.03590 0.03619 1.17870 D28 3.10876 0.00341 0.00000 -0.08192 -0.08679 3.02197 D29 -1.20458 -0.00393 0.00000 -0.10373 -0.10427 -1.30885 D30 0.89618 -0.00154 0.00000 -0.13642 -0.13833 0.75785 D31 -1.05784 0.00106 0.00000 -0.03666 -0.03812 -1.09596 D32 0.91200 -0.00627 0.00000 -0.05848 -0.05559 0.85641 D33 3.01276 -0.00388 0.00000 -0.09116 -0.08965 2.92311 D34 0.15511 0.00126 0.00000 0.12780 0.12662 0.28173 D35 2.11476 -0.00952 0.00000 0.03623 0.03503 2.14979 D36 -1.91782 0.01437 0.00000 0.14779 0.14869 -1.76913 D37 -1.94558 0.00991 0.00000 0.11584 0.11553 -1.83004 D38 0.01407 -0.00086 0.00000 0.02427 0.02395 0.03802 D39 2.26468 0.02303 0.00000 0.13583 0.13761 2.40229 D40 2.08469 -0.01283 0.00000 -0.02115 -0.02372 2.06097 D41 -2.23885 -0.02360 0.00000 -0.11272 -0.11530 -2.35415 D42 0.01176 0.00028 0.00000 -0.00117 -0.00164 0.01012 Item Value Threshold Converged? Maximum Force 0.066745 0.000450 NO RMS Force 0.010848 0.000300 NO Maximum Displacement 0.190123 0.001800 NO RMS Displacement 0.054883 0.001200 NO Predicted change in Energy=-1.860892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052492 -1.089414 0.132165 2 6 0 0.390800 -1.182091 -0.232834 3 6 0 -0.585741 1.401788 0.096097 4 6 0 -1.611004 0.346007 0.205958 5 1 0 -1.449037 -1.574445 -0.779094 6 1 0 -1.401811 -1.681575 0.982574 7 1 0 -2.283567 0.546899 -0.640058 8 1 0 -2.226207 0.477252 1.104384 9 1 0 -1.025391 2.413706 0.080627 10 1 0 0.730978 -2.221300 -0.057224 11 6 0 0.740816 1.070627 1.671878 12 1 0 1.511459 1.792731 1.446196 13 1 0 -0.014789 1.480410 2.345898 14 6 0 1.106111 -0.192207 1.899962 15 1 0 2.173511 -0.386063 1.874748 16 1 0 0.615024 -0.699812 2.724694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491611 0.000000 3 C 2.534806 2.781772 0.000000 4 C 1.542016 2.556333 1.475773 0.000000 5 H 1.105846 1.958913 3.220124 2.164416 0.000000 6 H 1.093560 2.222645 3.310429 2.181280 1.765554 7 H 2.188468 3.210525 2.038474 1.099291 2.283828 8 H 2.185694 3.374951 2.136010 1.096754 2.891529 9 H 3.503603 3.877320 1.103408 2.152679 4.101700 10 H 2.120802 1.107482 3.857982 3.484998 2.385788 11 C 3.201944 2.970720 2.086266 2.864446 4.218901 12 H 4.075203 3.595078 2.524649 3.658002 5.005430 13 H 3.547032 3.728709 2.322449 2.900709 4.599432 14 C 2.930812 2.457714 2.942297 3.246851 3.951798 15 H 3.733416 2.872912 3.738112 4.200398 4.645211 16 H 3.107025 3.004969 3.573245 3.520365 4.159550 6 7 8 9 10 6 H 0.000000 7 H 2.894222 0.000000 8 H 2.314088 1.746774 0.000000 9 H 4.210288 2.363761 2.497977 0.000000 10 H 2.433366 4.134018 4.168508 4.958540 0.000000 11 C 3.555363 3.842686 3.078533 2.730463 3.718424 12 H 4.557728 4.506304 3.977118 2.947201 4.356819 13 H 3.712227 3.864548 2.727279 2.650247 4.475916 14 C 3.057694 4.299756 3.490769 3.826756 2.844033 15 H 3.906054 5.201943 4.549318 4.614168 3.030102 16 H 2.840152 4.612773 3.476130 4.401822 3.172923 11 12 13 14 15 11 C 0.000000 12 H 1.079934 0.000000 13 H 1.092320 1.799011 0.000000 14 C 1.334246 2.076099 2.062261 0.000000 15 H 2.053221 2.317134 2.914509 1.085154 0.000000 16 H 2.063661 2.941245 2.300765 1.085824 1.802701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308320 -0.723907 0.299995 2 6 0 -0.496533 -1.372184 -0.770353 3 6 0 -0.225515 1.390154 -0.585172 4 6 0 -1.235454 0.816183 0.325041 5 1 0 -2.299509 -1.022611 -0.088870 6 1 0 -1.231524 -1.128505 1.313048 7 1 0 -2.180395 1.257155 -0.022915 8 1 0 -1.103926 1.181756 1.350675 9 1 0 -0.248744 2.493268 -0.595729 10 1 0 -0.457867 -2.460796 -0.570492 11 6 0 1.601957 0.579762 0.011582 12 1 0 2.252637 0.944418 -0.769378 13 1 0 1.579626 1.255109 0.869819 14 6 0 1.622483 -0.724337 0.292860 15 1 0 2.332627 -1.317699 -0.273862 16 1 0 1.605372 -0.996119 1.343981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802467 3.2453131 2.2260811 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 220.2584201937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.000433 0.001577 -0.013696 Ang= -1.58 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=4723713. 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) = -231.365708018 A.U. after 16 cycles NFock= 16 Conv=0.55D-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 -0.005652347 -0.009113712 -0.004878693 2 6 0.012792584 0.003569220 0.011105967 3 6 0.014321246 0.005901655 0.009241531 4 6 -0.010014953 0.003560602 -0.005688083 5 1 -0.006542562 0.001970939 0.004854771 6 1 0.003345044 0.000222666 -0.005169903 7 1 -0.001025226 -0.004952712 0.003585659 8 1 0.000644955 -0.000046357 -0.005108353 9 1 -0.002644069 -0.005929438 0.004733956 10 1 -0.003931108 0.004448724 0.003682693 11 6 0.006859404 0.041845398 0.013267380 12 1 -0.009457177 -0.002967622 -0.013724526 13 1 -0.008070928 0.000979872 -0.015769965 14 6 0.025112166 -0.018779288 0.031965965 15 1 -0.008851879 -0.010325441 -0.014647069 16 1 -0.006885150 -0.010384506 -0.017451330 ------------------------------------------------------------------- Cartesian Forces: Max 0.041845398 RMS 0.011757681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038645855 RMS 0.006770527 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09690 -0.00350 0.00034 0.00120 0.00511 Eigenvalues --- 0.00892 0.01757 0.02279 0.02613 0.03309 Eigenvalues --- 0.04040 0.04092 0.04370 0.04510 0.04682 Eigenvalues --- 0.05059 0.05471 0.06250 0.09331 0.09860 Eigenvalues --- 0.10055 0.10105 0.10995 0.11251 0.12060 Eigenvalues --- 0.14554 0.16385 0.22644 0.28753 0.28845 Eigenvalues --- 0.29080 0.29344 0.29357 0.29482 0.29884 Eigenvalues --- 0.29889 0.30258 0.30478 0.31245 0.33401 Eigenvalues --- 0.35523 0.85378 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 -0.65349 -0.57470 0.18134 0.14426 0.10135 D24 D39 R14 A1 D33 1 -0.09965 -0.09553 0.09477 -0.09436 0.08691 RFO step: Lambda0=1.138560766D-03 Lambda=-2.67044480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.08196195 RMS(Int)= 0.00445066 Iteration 2 RMS(Cart)= 0.00495900 RMS(Int)= 0.00205403 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00205398 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00205398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81874 0.00675 0.00000 0.00472 0.00474 2.82347 R2 2.91399 0.00161 0.00000 0.01126 0.01172 2.92571 R3 2.08975 -0.00252 0.00000 -0.00787 -0.00787 2.08188 R4 2.06653 -0.00521 0.00000 -0.00748 -0.00748 2.05905 R5 2.09284 -0.00480 0.00000 -0.00650 -0.00650 2.08634 R6 4.64441 -0.00849 0.00000 0.06096 0.06069 4.70510 R7 2.78881 0.00902 0.00000 0.03053 0.03090 2.81971 R8 2.08514 -0.00445 0.00000 -0.00363 -0.00363 2.08151 R9 3.94247 -0.00732 0.00000 -0.08818 -0.08818 3.85429 R10 2.07736 -0.00304 0.00000 -0.01114 -0.01114 2.06622 R11 2.07256 -0.00455 0.00000 -0.00759 -0.00759 2.06497 R12 2.04078 -0.00586 0.00000 -0.01186 -0.01186 2.02892 R13 2.06419 -0.00378 0.00000 -0.00711 -0.00711 2.05707 R14 2.52136 0.03865 0.00000 0.00958 0.00912 2.53048 R15 2.05064 -0.00652 0.00000 -0.02104 -0.02104 2.02960 R16 2.05191 -0.00529 0.00000 -0.01718 -0.01718 2.03473 A1 2.00425 -0.00289 0.00000 0.00944 0.00810 2.01235 A2 1.68915 0.00705 0.00000 0.04977 0.04985 1.73900 A3 2.05526 -0.00251 0.00000 -0.04888 -0.04844 2.00682 A4 1.89425 -0.00359 0.00000 0.00732 0.00713 1.90137 A5 1.92960 0.00392 0.00000 0.00651 0.00609 1.93569 A6 1.86373 -0.00207 0.00000 -0.01658 -0.01609 1.84764 A7 1.89306 -0.00386 0.00000 0.00790 0.00691 1.89997 A8 1.61505 0.01117 0.00000 0.01844 0.01581 1.63087 A9 1.72231 -0.00419 0.00000 0.07437 0.07499 1.79729 A10 1.96094 -0.00582 0.00000 -0.02085 -0.02108 1.93986 A11 1.84622 0.01183 0.00000 0.05309 0.05192 1.89814 A12 1.99272 -0.00326 0.00000 -0.12737 -0.12675 1.86596 A13 1.99409 -0.00260 0.00000 -0.00521 -0.00572 1.98837 A14 1.93358 -0.00205 0.00000 -0.00087 -0.00034 1.93324 A15 1.93239 0.00107 0.00000 -0.01706 -0.01725 1.91513 A16 1.81009 0.00472 0.00000 0.00440 0.00448 1.81457 A17 1.94450 0.00049 0.00000 0.02109 0.02131 1.96581 A18 1.83939 -0.00144 0.00000 -0.00059 -0.00079 1.83860 A19 1.76172 -0.00552 0.00000 0.02003 0.02151 1.78323 A20 1.53746 -0.00799 0.00000 -0.05620 -0.05545 1.48201 A21 2.04142 -0.00585 0.00000 -0.03968 -0.04287 1.99855 A22 1.95167 -0.00120 0.00000 0.03567 0.03492 1.98659 A23 2.06374 0.00761 0.00000 0.01102 0.01135 2.07508 A24 2.02526 0.00646 0.00000 0.00918 0.00695 2.03220 A25 1.72458 -0.00394 0.00000 0.01715 0.01590 1.74048 A26 1.76621 -0.00738 0.00000 -0.11277 -0.11129 1.65492 A27 1.91687 -0.00915 0.00000 -0.11586 -0.11430 1.80257 A28 2.02019 0.00800 0.00000 0.05248 0.04853 2.06871 A29 2.03586 0.00706 0.00000 0.04760 0.04318 2.07904 A30 1.95952 0.00035 0.00000 0.05569 0.04149 2.00101 D1 2.94446 -0.00047 0.00000 -0.02357 -0.02425 2.92021 D2 1.19870 0.00050 0.00000 -0.10958 -0.11054 1.08817 D3 -1.34796 -0.00162 0.00000 0.01591 0.01631 -1.33164 D4 -3.09372 -0.00066 0.00000 -0.07010 -0.06997 3.11950 D5 0.62477 -0.00057 0.00000 0.01001 0.00956 0.63432 D6 -1.12099 0.00040 0.00000 -0.07600 -0.07673 -1.19772 D7 -0.14687 0.00138 0.00000 0.09683 0.09708 -0.04979 D8 1.88965 0.00428 0.00000 0.09844 0.09883 1.98849 D9 -2.35927 0.00190 0.00000 0.08672 0.08723 -2.27205 D10 -2.01437 -0.00361 0.00000 0.02784 0.02769 -1.98669 D11 0.02215 -0.00071 0.00000 0.02945 0.02943 0.05158 D12 2.05641 -0.00308 0.00000 0.01772 0.01783 2.07424 D13 2.23014 -0.00121 0.00000 0.03987 0.03949 2.26963 D14 -2.01652 0.00169 0.00000 0.04148 0.04124 -1.97528 D15 0.01773 -0.00068 0.00000 0.02976 0.02964 0.04737 D16 -1.27406 0.00001 0.00000 -0.05599 -0.05500 -1.32906 D17 2.93903 -0.00513 0.00000 -0.08477 -0.08013 2.85890 D18 0.86520 0.00220 0.00000 -0.04065 -0.04380 0.82140 D19 3.10472 0.00237 0.00000 -0.07471 -0.07490 3.02982 D20 1.03462 -0.00277 0.00000 -0.10348 -0.10002 0.93459 D21 -1.03921 0.00456 0.00000 -0.05937 -0.06369 -1.10291 D22 3.07072 0.00053 0.00000 0.07514 0.07574 -3.13673 D23 0.96408 0.00133 0.00000 0.07614 0.07633 1.04041 D24 -1.00635 0.00029 0.00000 0.06542 0.06541 -0.94094 D25 -1.02742 0.00106 0.00000 -0.06059 -0.05969 -1.08711 D26 -3.13406 0.00185 0.00000 -0.05959 -0.05910 3.09003 D27 1.17870 0.00081 0.00000 -0.07031 -0.07002 1.10867 D28 3.02197 0.00002 0.00000 -0.09173 -0.09200 2.92997 D29 -1.30885 -0.00299 0.00000 -0.06549 -0.06681 -1.37566 D30 0.75785 -0.00145 0.00000 -0.09588 -0.09523 0.66262 D31 -1.09596 -0.00081 0.00000 -0.16144 -0.16120 -1.25716 D32 0.85641 -0.00381 0.00000 -0.13520 -0.13601 0.72040 D33 2.92311 -0.00228 0.00000 -0.16558 -0.16443 2.75868 D34 0.28173 0.00044 0.00000 0.09941 0.09893 0.38066 D35 2.14979 -0.00776 0.00000 -0.00485 -0.00701 2.14278 D36 -1.76913 0.01090 0.00000 0.20670 0.20835 -1.56078 D37 -1.83004 0.00699 0.00000 0.09709 0.09742 -1.73263 D38 0.03802 -0.00122 0.00000 -0.00717 -0.00852 0.02950 D39 2.40229 0.01744 0.00000 0.20438 0.20683 2.60912 D40 2.06097 -0.00928 0.00000 0.00935 0.00860 2.06957 D41 -2.35415 -0.01749 0.00000 -0.09491 -0.09734 -2.45149 D42 0.01012 0.00117 0.00000 0.11664 0.11801 0.12813 Item Value Threshold Converged? Maximum Force 0.038646 0.000450 NO RMS Force 0.006771 0.000300 NO Maximum Displacement 0.313027 0.001800 NO RMS Displacement 0.082718 0.001200 NO Predicted change in Energy=-1.455130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045588 -1.117292 0.087724 2 6 0 0.416957 -1.209909 -0.203432 3 6 0 -0.560797 1.384785 0.129240 4 6 0 -1.600867 0.320257 0.236370 5 1 0 -1.446299 -1.561541 -0.837358 6 1 0 -1.394442 -1.754755 0.899623 7 1 0 -2.299493 0.551541 -0.572299 8 1 0 -2.187066 0.396067 1.155444 9 1 0 -1.003868 2.386417 0.246274 10 1 0 0.743454 -2.255092 -0.062349 11 6 0 0.779286 1.147591 1.648414 12 1 0 1.576211 1.803039 1.351694 13 1 0 0.020454 1.628318 2.263257 14 6 0 1.065486 -0.127000 1.942720 15 1 0 2.090101 -0.445982 1.898743 16 1 0 0.465133 -0.643930 2.671908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494118 0.000000 3 C 2.548948 2.792688 0.000000 4 C 1.548218 2.570301 1.492126 0.000000 5 H 1.101682 1.999307 3.224789 2.172084 0.000000 6 H 1.089604 2.189693 3.338437 2.188194 1.748463 7 H 2.189272 3.258507 2.051710 1.093396 2.294191 8 H 2.175605 3.347632 2.162269 1.092737 2.890022 9 H 3.507543 3.892884 1.101489 2.150703 4.117813 10 H 2.125507 1.104043 3.871237 3.495353 2.424184 11 C 3.300851 3.019673 2.039601 2.888508 4.297870 12 H 4.123080 3.583315 2.497225 3.679187 5.024731 13 H 3.661661 3.781177 2.225126 2.906540 4.684056 14 C 2.979651 2.489829 2.866880 3.197047 4.011958 15 H 3.682797 2.793230 3.675610 4.119933 4.608345 16 H 3.030570 2.930910 3.410773 3.336144 4.100065 6 7 8 9 10 6 H 0.000000 7 H 2.881783 0.000000 8 H 2.306455 1.738363 0.000000 9 H 4.210549 2.390706 2.487577 0.000000 10 H 2.397149 4.170942 4.135167 4.969103 0.000000 11 C 3.702619 3.842618 3.099525 2.584632 3.808706 12 H 4.656935 4.504339 4.022479 2.866896 4.377377 13 H 3.912366 3.818635 2.760224 2.385827 4.583889 14 C 3.128719 4.255446 3.387108 3.671161 2.941560 15 H 3.853980 5.135137 4.422182 4.508412 2.988681 16 H 2.798740 4.426871 3.227293 4.150261 3.185822 11 12 13 14 15 11 C 0.000000 12 H 1.073659 0.000000 13 H 1.088557 1.811589 0.000000 14 C 1.339071 2.082115 2.067844 0.000000 15 H 2.078551 2.370958 2.952800 1.074020 0.000000 16 H 2.087051 2.994180 2.351138 1.076734 1.810383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443398 -0.559175 0.256828 2 6 0 -0.658805 -1.339852 -0.746839 3 6 0 -0.008304 1.371275 -0.586380 4 6 0 -1.113322 0.951938 0.324406 5 1 0 -2.454951 -0.685918 -0.160782 6 1 0 -1.476517 -0.994951 1.254947 7 1 0 -1.967448 1.550389 -0.003984 8 1 0 -0.936906 1.244924 1.362245 9 1 0 0.191359 2.450909 -0.498040 10 1 0 -0.804167 -2.417130 -0.553831 11 6 0 1.700278 0.404673 -0.032849 12 1 0 2.350956 0.601222 -0.863952 13 1 0 1.754073 1.154357 0.754575 14 6 0 1.518967 -0.862117 0.361461 15 1 0 2.053483 -1.640256 -0.150700 16 1 0 1.317621 -1.063998 1.399758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4215890 3.2062907 2.2119666 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 220.0978350679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997895 0.008070 0.006411 0.064031 Ang= 7.44 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=4723744. 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) = -231.378932139 A.U. after 17 cycles NFock= 17 Conv=0.26D-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 -0.002202338 -0.006214773 -0.001905317 2 6 0.009443056 0.006869607 0.002604883 3 6 0.008447279 0.004545108 0.002611962 4 6 -0.000864850 0.000864458 0.000937474 5 1 -0.002872599 0.001399973 0.002327544 6 1 -0.000805818 0.000395505 -0.001790589 7 1 -0.000911329 -0.002783643 0.000258674 8 1 -0.000405106 0.000604690 -0.002876624 9 1 -0.003659516 -0.004399538 0.004109886 10 1 -0.004365780 0.001192175 0.004496095 11 6 0.006704648 0.020854149 0.008779444 12 1 -0.005643969 -0.001303576 -0.009480026 13 1 -0.006765675 0.001412250 -0.011214632 14 6 0.012858216 -0.008632392 0.022898601 15 1 -0.003179410 -0.007732983 -0.011451305 16 1 -0.005776808 -0.007071010 -0.010306068 ------------------------------------------------------------------- Cartesian Forces: Max 0.022898601 RMS 0.007111613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021751298 RMS 0.004089959 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09699 0.00011 0.00062 0.00313 0.00532 Eigenvalues --- 0.00964 0.01753 0.02276 0.02655 0.03297 Eigenvalues --- 0.04011 0.04103 0.04351 0.04399 0.04671 Eigenvalues --- 0.05077 0.05450 0.06372 0.09255 0.09734 Eigenvalues --- 0.09972 0.10086 0.10982 0.11240 0.12090 Eigenvalues --- 0.14379 0.16328 0.22702 0.28747 0.28825 Eigenvalues --- 0.29087 0.29354 0.29356 0.29476 0.29881 Eigenvalues --- 0.29911 0.30259 0.30568 0.31175 0.33387 Eigenvalues --- 0.35508 0.85125 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.64879 0.57805 -0.18576 -0.14558 -0.10477 D24 D39 A1 R14 D22 1 0.10271 0.09833 0.09765 -0.09269 0.08289 RFO step: Lambda0=2.111495096D-04 Lambda=-1.56906621D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.06612484 RMS(Int)= 0.00363379 Iteration 2 RMS(Cart)= 0.00318454 RMS(Int)= 0.00200949 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00200947 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00200947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82347 0.00399 0.00000 0.01459 0.01464 2.83811 R2 2.92571 -0.00090 0.00000 -0.00176 -0.00165 2.92406 R3 2.08188 -0.00147 0.00000 -0.00791 -0.00791 2.07396 R4 2.05905 -0.00131 0.00000 -0.00195 -0.00195 2.05710 R5 2.08634 -0.00185 0.00000 -0.00033 -0.00033 2.08601 R6 4.70510 -0.00643 0.00000 -0.16211 -0.16219 4.54291 R7 2.81971 0.00283 0.00000 0.01009 0.01014 2.82985 R8 2.08151 -0.00209 0.00000 -0.00074 -0.00074 2.08077 R9 3.85429 -0.00473 0.00000 0.00420 0.00420 3.85849 R10 2.06622 -0.00020 0.00000 0.00304 0.00304 2.06926 R11 2.06497 -0.00216 0.00000 -0.00457 -0.00457 2.06040 R12 2.02892 -0.00237 0.00000 -0.01212 -0.01212 2.01680 R13 2.05707 -0.00099 0.00000 -0.00696 -0.00696 2.05011 R14 2.53048 0.02175 0.00000 0.01047 0.01038 2.54086 R15 2.02960 -0.00027 0.00000 -0.00655 -0.00655 2.02305 R16 2.03473 -0.00036 0.00000 -0.00577 -0.00577 2.02896 A1 2.01235 -0.00246 0.00000 -0.00489 -0.00547 2.00688 A2 1.73900 0.00349 0.00000 0.02454 0.02457 1.76357 A3 2.00682 0.00096 0.00000 0.00544 0.00553 2.01234 A4 1.90137 -0.00164 0.00000 0.00402 0.00433 1.90571 A5 1.93569 0.00074 0.00000 -0.01763 -0.01770 1.91799 A6 1.84764 -0.00094 0.00000 -0.00673 -0.00689 1.84075 A7 1.89997 -0.00414 0.00000 -0.04602 -0.04535 1.85462 A8 1.63087 0.00497 0.00000 0.03625 0.03579 1.66666 A9 1.79729 -0.00296 0.00000 -0.05176 -0.05101 1.74629 A10 1.93986 -0.00396 0.00000 -0.05068 -0.05054 1.88932 A11 1.89814 0.00532 0.00000 0.01678 0.01572 1.91386 A12 1.86596 -0.00077 0.00000 -0.01874 -0.01857 1.84740 A13 1.98837 0.00005 0.00000 0.02112 0.02057 2.00893 A14 1.93324 -0.00187 0.00000 -0.00136 -0.00107 1.93217 A15 1.91513 0.00056 0.00000 -0.01197 -0.01212 1.90301 A16 1.81457 0.00176 0.00000 -0.01055 -0.01033 1.80424 A17 1.96581 -0.00002 0.00000 0.00861 0.00875 1.97456 A18 1.83860 -0.00058 0.00000 -0.00800 -0.00810 1.83050 A19 1.78323 -0.00414 0.00000 -0.02848 -0.02691 1.75632 A20 1.48201 -0.00598 0.00000 -0.10868 -0.10743 1.37458 A21 1.99855 -0.00312 0.00000 -0.02885 -0.02889 1.96966 A22 1.98659 -0.00121 0.00000 0.03564 0.02983 2.01643 A23 2.07508 0.00497 0.00000 0.03041 0.02721 2.10229 A24 2.03220 0.00405 0.00000 0.03734 0.03186 2.06406 A25 1.74048 -0.00241 0.00000 0.03798 0.03767 1.77815 A26 1.65492 -0.00516 0.00000 -0.11010 -0.10924 1.54568 A27 1.80257 -0.00561 0.00000 -0.12215 -0.12107 1.68150 A28 2.06871 0.00485 0.00000 0.03687 0.03362 2.10233 A29 2.07904 0.00273 0.00000 0.01935 0.01559 2.09464 A30 2.00101 -0.00047 0.00000 0.04696 0.03429 2.03530 D1 2.92021 -0.00105 0.00000 -0.08607 -0.08649 2.83371 D2 1.08817 0.00091 0.00000 -0.03713 -0.03760 1.05057 D3 -1.33164 -0.00189 0.00000 -0.06836 -0.06855 -1.40020 D4 3.11950 0.00006 0.00000 -0.01943 -0.01966 3.09984 D5 0.63432 -0.00062 0.00000 -0.06002 -0.06003 0.57429 D6 -1.19772 0.00133 0.00000 -0.01109 -0.01114 -1.20886 D7 -0.04979 0.00071 0.00000 0.03454 0.03436 -0.01543 D8 1.98849 0.00170 0.00000 0.03387 0.03384 2.02233 D9 -2.27205 0.00023 0.00000 0.01621 0.01633 -2.25572 D10 -1.98669 -0.00120 0.00000 0.00436 0.00419 -1.98250 D11 0.05158 -0.00021 0.00000 0.00370 0.00368 0.05526 D12 2.07424 -0.00168 0.00000 -0.01397 -0.01384 2.06040 D13 2.26963 0.00049 0.00000 0.02017 0.01994 2.28958 D14 -1.97528 0.00148 0.00000 0.01951 0.01943 -1.95585 D15 0.04737 0.00001 0.00000 0.00184 0.00191 0.04928 D16 -1.32906 -0.00019 0.00000 -0.01115 -0.01123 -1.34029 D17 2.85890 -0.00346 0.00000 -0.02955 -0.02528 2.83362 D18 0.82140 -0.00018 0.00000 -0.01900 -0.02320 0.79820 D19 3.02982 0.00322 0.00000 0.03458 0.03469 3.06451 D20 0.93459 -0.00005 0.00000 0.01618 0.02064 0.95523 D21 -1.10291 0.00322 0.00000 0.02673 0.02272 -1.08019 D22 -3.13673 0.00020 0.00000 0.07977 0.07989 -3.05684 D23 1.04041 0.00129 0.00000 0.07678 0.07678 1.11719 D24 -0.94094 0.00099 0.00000 0.08821 0.08820 -0.85274 D25 -1.08711 0.00020 0.00000 0.03760 0.03796 -1.04915 D26 3.09003 0.00129 0.00000 0.03461 0.03485 3.12488 D27 1.10867 0.00099 0.00000 0.04604 0.04628 1.15495 D28 2.92997 0.00048 0.00000 -0.06725 -0.06789 2.86208 D29 -1.37566 -0.00192 0.00000 -0.05203 -0.05240 -1.42805 D30 0.66262 -0.00063 0.00000 -0.06509 -0.06415 0.59847 D31 -1.25716 -0.00176 0.00000 -0.12901 -0.12965 -1.38682 D32 0.72040 -0.00416 0.00000 -0.11379 -0.11416 0.60624 D33 2.75868 -0.00287 0.00000 -0.12685 -0.12591 2.63277 D34 0.38066 0.00017 0.00000 0.04340 0.04351 0.42417 D35 2.14278 -0.00593 0.00000 -0.05304 -0.05376 2.08902 D36 -1.56078 0.00748 0.00000 0.15856 0.15950 -1.40128 D37 -1.73263 0.00467 0.00000 0.08443 0.08535 -1.64728 D38 0.02950 -0.00143 0.00000 -0.01201 -0.01192 0.01758 D39 2.60912 0.01198 0.00000 0.19959 0.20134 2.81046 D40 2.06957 -0.00682 0.00000 -0.08706 -0.08824 1.98133 D41 -2.45149 -0.01292 0.00000 -0.18350 -0.18551 -2.63700 D42 0.12813 0.00049 0.00000 0.02810 0.02775 0.15588 Item Value Threshold Converged? Maximum Force 0.021751 0.000450 NO RMS Force 0.004090 0.000300 NO Maximum Displacement 0.293116 0.001800 NO RMS Displacement 0.065971 0.001200 NO Predicted change in Energy=-1.019817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025360 -1.114010 0.088412 2 6 0 0.457123 -1.195909 -0.137704 3 6 0 -0.563124 1.412532 0.164418 4 6 0 -1.584719 0.320425 0.242653 5 1 0 -1.404752 -1.550795 -0.844206 6 1 0 -1.410350 -1.749254 0.884171 7 1 0 -2.272490 0.557842 -0.575660 8 1 0 -2.195373 0.368899 1.144620 9 1 0 -1.065023 2.369874 0.374194 10 1 0 0.748001 -2.235527 0.092762 11 6 0 0.817175 1.169486 1.649260 12 1 0 1.598248 1.806397 1.298147 13 1 0 0.014896 1.665351 2.185373 14 6 0 1.064298 -0.122861 1.926064 15 1 0 2.050727 -0.523076 1.812616 16 1 0 0.389383 -0.676860 2.550853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501863 0.000000 3 C 2.569603 2.817117 0.000000 4 C 1.547345 2.571587 1.497490 0.000000 5 H 1.097494 2.022787 3.241445 2.171431 0.000000 6 H 1.088570 2.199517 3.351526 2.173826 1.739742 7 H 2.188930 3.273872 2.049425 1.095003 2.295961 8 H 2.164146 3.335973 2.171222 1.090318 2.875019 9 H 3.495811 3.910726 1.101096 2.118403 4.119655 10 H 2.098245 1.103871 3.877179 3.463660 2.445631 11 C 3.323483 2.986297 2.041825 2.910076 4.307465 12 H 4.107988 3.518193 2.472246 3.667897 4.987828 13 H 3.633762 3.712015 2.117140 2.853376 4.640834 14 C 2.953983 2.404003 2.847689 3.169806 3.976128 15 H 3.575528 2.606919 3.646279 4.048796 4.478308 16 H 2.873363 2.739040 3.311782 3.196786 3.938160 6 7 8 9 10 6 H 0.000000 7 H 2.863055 0.000000 8 H 2.273910 1.732342 0.000000 9 H 4.164918 2.375638 2.423871 0.000000 10 H 2.349739 4.168101 4.068525 4.957416 0.000000 11 C 3.750503 3.856217 3.157697 2.570875 3.744540 12 H 4.676077 4.478020 4.059746 2.874754 4.302676 13 H 3.922241 3.752601 2.765727 2.223274 4.487015 14 C 3.139200 4.225652 3.387911 3.627126 2.815030 15 H 3.787424 5.055933 4.389899 4.488443 2.754538 16 H 2.677106 4.287790 3.122830 4.016931 2.932620 11 12 13 14 15 11 C 0.000000 12 H 1.067245 0.000000 13 H 1.084874 1.820458 0.000000 14 C 1.344563 2.097956 2.089542 0.000000 15 H 2.100738 2.428139 3.012103 1.070554 0.000000 16 H 2.098778 3.032688 2.399952 1.073679 1.824475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454608 -0.554411 0.216585 2 6 0 -0.599935 -1.347956 -0.729678 3 6 0 0.028412 1.393224 -0.564586 4 6 0 -1.114726 0.953013 0.296765 5 1 0 -2.444606 -0.677140 -0.240946 6 1 0 -1.545119 -0.967560 1.219630 7 1 0 -1.952304 1.558508 -0.064997 8 1 0 -0.996288 1.235665 1.343127 9 1 0 0.227998 2.455827 -0.356131 10 1 0 -0.728797 -2.407511 -0.448132 11 6 0 1.722636 0.390854 -0.022450 12 1 0 2.341651 0.576771 -0.871724 13 1 0 1.697812 1.181365 0.720132 14 6 0 1.478077 -0.868557 0.379950 15 1 0 1.914581 -1.697934 -0.137431 16 1 0 1.125930 -1.054994 1.376956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4313755 3.2786872 2.2224617 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 220.8719831684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000433 0.010528 0.002928 Ang= 1.25 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=4723786. 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) = -231.388921772 A.U. after 15 cycles NFock= 15 Conv=0.99D-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 -0.001938971 0.000060119 -0.000088865 2 6 0.002828785 0.001085749 0.000406216 3 6 -0.000267284 0.002671773 -0.004330328 4 6 -0.001351389 -0.001322157 0.000890666 5 1 -0.000971079 0.000716408 -0.000005313 6 1 0.000314631 -0.000319316 -0.000677204 7 1 0.000470213 -0.001406105 0.000161223 8 1 -0.000696944 0.001063869 -0.001055921 9 1 -0.000345835 -0.001198124 0.002835648 10 1 0.000440706 0.000750345 0.002413951 11 6 0.004471809 0.003176192 0.006789984 12 1 -0.000683837 0.000226509 -0.004972572 13 1 -0.002704983 0.001164329 -0.003405262 14 6 0.003919030 0.000270874 0.011444210 15 1 -0.001019861 -0.003247071 -0.005830300 16 1 -0.002464991 -0.003693393 -0.004576135 ------------------------------------------------------------------- Cartesian Forces: Max 0.011444210 RMS 0.002961695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005599677 RMS 0.001523863 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09723 -0.00028 0.00078 0.00298 0.00874 Eigenvalues --- 0.01051 0.01748 0.02274 0.02839 0.03140 Eigenvalues --- 0.03816 0.04050 0.04217 0.04401 0.04669 Eigenvalues --- 0.05087 0.05392 0.06407 0.09044 0.09634 Eigenvalues --- 0.09827 0.10078 0.10962 0.11193 0.12085 Eigenvalues --- 0.14139 0.16037 0.22692 0.28736 0.28801 Eigenvalues --- 0.29087 0.29351 0.29355 0.29473 0.29873 Eigenvalues --- 0.29909 0.30243 0.30589 0.31116 0.33357 Eigenvalues --- 0.35497 0.84999 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.65050 0.56488 -0.18602 -0.14356 -0.11503 D39 D24 A1 R14 D33 1 0.11027 0.10730 0.09996 -0.09214 -0.08688 RFO step: Lambda0=3.947712311D-05 Lambda=-5.54497665D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.05276523 RMS(Int)= 0.00214960 Iteration 2 RMS(Cart)= 0.00273517 RMS(Int)= 0.00026962 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00026962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83811 0.00262 0.00000 0.01373 0.01382 2.85193 R2 2.92406 -0.00054 0.00000 -0.00184 -0.00178 2.92228 R3 2.07396 0.00006 0.00000 -0.00426 -0.00426 2.06970 R4 2.05710 -0.00042 0.00000 -0.00161 -0.00161 2.05549 R5 2.08601 -0.00009 0.00000 -0.00101 -0.00101 2.08500 R6 4.54291 -0.00248 0.00000 -0.21708 -0.21710 4.32580 R7 2.82985 0.00168 0.00000 -0.00633 -0.00636 2.82348 R8 2.08077 -0.00034 0.00000 -0.00025 -0.00025 2.08052 R9 3.85849 0.00238 0.00000 0.16011 0.16007 4.01856 R10 2.06926 -0.00072 0.00000 0.00038 0.00038 2.06963 R11 2.06040 -0.00044 0.00000 0.00011 0.00011 2.06051 R12 2.01680 0.00127 0.00000 -0.00085 -0.00085 2.01595 R13 2.05011 0.00085 0.00000 -0.00112 -0.00112 2.04899 R14 2.54086 0.00560 0.00000 0.00357 0.00353 2.54439 R15 2.02305 0.00089 0.00000 0.00131 0.00131 2.02436 R16 2.02896 0.00079 0.00000 0.00102 0.00102 2.02998 A1 2.00688 -0.00014 0.00000 -0.01140 -0.01086 1.99602 A2 1.76357 0.00113 0.00000 0.01354 0.01337 1.77694 A3 2.01234 -0.00060 0.00000 0.00317 0.00289 2.01523 A4 1.90571 -0.00091 0.00000 -0.00043 -0.00034 1.90536 A5 1.91799 0.00060 0.00000 -0.00579 -0.00615 1.91184 A6 1.84075 -0.00012 0.00000 0.00398 0.00401 1.84476 A7 1.85462 -0.00009 0.00000 -0.00445 -0.00411 1.85052 A8 1.66666 0.00174 0.00000 0.02520 0.02532 1.69198 A9 1.74629 -0.00207 0.00000 -0.08166 -0.08146 1.66483 A10 1.88932 -0.00059 0.00000 -0.00399 -0.00437 1.88495 A11 1.91386 0.00125 0.00000 -0.00905 -0.00924 1.90463 A12 1.84740 -0.00083 0.00000 0.05819 0.05835 1.90575 A13 2.00893 -0.00099 0.00000 0.00584 0.00625 2.01518 A14 1.93217 -0.00045 0.00000 0.00078 0.00080 1.93297 A15 1.90301 0.00088 0.00000 0.00748 0.00725 1.91027 A16 1.80424 0.00075 0.00000 -0.00056 -0.00069 1.80354 A17 1.97456 0.00017 0.00000 -0.01026 -0.01043 1.96413 A18 1.83050 -0.00037 0.00000 -0.00467 -0.00464 1.82586 A19 1.75632 -0.00179 0.00000 -0.00603 -0.00597 1.75035 A20 1.37458 -0.00189 0.00000 -0.01420 -0.01368 1.36090 A21 1.96966 -0.00067 0.00000 -0.04245 -0.04266 1.92700 A22 2.01643 -0.00051 0.00000 0.00856 0.00792 2.02434 A23 2.10229 0.00108 0.00000 0.01017 0.00913 2.11142 A24 2.06406 0.00140 0.00000 0.01251 0.01171 2.07577 A25 1.77815 -0.00113 0.00000 0.03429 0.03369 1.81184 A26 1.54568 -0.00256 0.00000 -0.03453 -0.03415 1.51153 A27 1.68150 -0.00220 0.00000 -0.01432 -0.01424 1.66726 A28 2.10233 0.00097 0.00000 -0.00310 -0.00299 2.09934 A29 2.09464 0.00165 0.00000 0.00147 0.00173 2.09636 A30 2.03530 -0.00068 0.00000 0.00595 0.00555 2.04085 D1 2.83371 -0.00085 0.00000 -0.03494 -0.03507 2.79864 D2 1.05057 0.00079 0.00000 0.04381 0.04349 1.09405 D3 -1.40020 -0.00130 0.00000 -0.03223 -0.03223 -1.43242 D4 3.09984 0.00035 0.00000 0.04652 0.04633 -3.13701 D5 0.57429 -0.00101 0.00000 -0.01813 -0.01815 0.55614 D6 -1.20886 0.00064 0.00000 0.06062 0.06041 -1.14845 D7 -0.01543 0.00065 0.00000 -0.01216 -0.01221 -0.02764 D8 2.02233 0.00064 0.00000 -0.00847 -0.00838 2.01395 D9 -2.25572 0.00045 0.00000 -0.00935 -0.00933 -2.26505 D10 -1.98250 -0.00009 0.00000 -0.02219 -0.02235 -2.00484 D11 0.05526 -0.00009 0.00000 -0.01850 -0.01852 0.03674 D12 2.06040 -0.00028 0.00000 -0.01938 -0.01947 2.04093 D13 2.28958 0.00023 0.00000 -0.02350 -0.02354 2.26603 D14 -1.95585 0.00023 0.00000 -0.01982 -0.01972 -1.97557 D15 0.04928 0.00003 0.00000 -0.02069 -0.02067 0.02861 D16 -1.34029 -0.00015 0.00000 -0.04349 -0.04411 -1.38440 D17 2.83362 -0.00044 0.00000 -0.03567 -0.03572 2.79790 D18 0.79820 0.00059 0.00000 -0.03741 -0.03799 0.76021 D19 3.06451 -0.00011 0.00000 -0.03154 -0.03163 3.03288 D20 0.95523 -0.00040 0.00000 -0.02371 -0.02324 0.93199 D21 -1.08019 0.00063 0.00000 -0.02545 -0.02551 -1.10569 D22 -3.05684 0.00088 0.00000 0.00416 0.00439 -3.05245 D23 1.11719 0.00147 0.00000 0.00032 0.00038 1.11757 D24 -0.85274 0.00141 0.00000 0.01061 0.01069 -0.84205 D25 -1.04915 0.00024 0.00000 0.06625 0.06647 -0.98269 D26 3.12488 0.00083 0.00000 0.06241 0.06245 -3.09585 D27 1.15495 0.00077 0.00000 0.07270 0.07277 1.22771 D28 2.86208 -0.00025 0.00000 -0.05696 -0.05673 2.80535 D29 -1.42805 -0.00076 0.00000 -0.04902 -0.04925 -1.47730 D30 0.59847 0.00007 0.00000 -0.04009 -0.03988 0.55859 D31 -1.38682 -0.00077 0.00000 -0.03462 -0.03430 -1.42112 D32 0.60624 -0.00128 0.00000 -0.02669 -0.02682 0.57942 D33 2.63277 -0.00045 0.00000 -0.01776 -0.01746 2.61531 D34 0.42417 0.00022 0.00000 0.03368 0.03363 0.45780 D35 2.08902 -0.00326 0.00000 0.01268 0.01255 2.10157 D36 -1.40128 0.00301 0.00000 0.02815 0.02813 -1.37315 D37 -1.64728 0.00248 0.00000 0.07226 0.07244 -1.57483 D38 0.01758 -0.00100 0.00000 0.05126 0.05136 0.06894 D39 2.81046 0.00527 0.00000 0.06673 0.06694 2.87740 D40 1.98133 -0.00184 0.00000 -0.00088 -0.00110 1.98022 D41 -2.63700 -0.00532 0.00000 -0.02187 -0.02218 -2.65919 D42 0.15588 0.00095 0.00000 -0.00640 -0.00660 0.14928 Item Value Threshold Converged? Maximum Force 0.005600 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.185052 0.001800 NO RMS Displacement 0.054395 0.001200 NO Predicted change in Energy=-2.208807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015471 -1.099202 0.106650 2 6 0 0.479364 -1.139241 -0.097018 3 6 0 -0.611310 1.439293 0.161980 4 6 0 -1.604938 0.325357 0.227173 5 1 0 -1.379985 -1.562325 -0.816495 6 1 0 -1.393917 -1.719220 0.916274 7 1 0 -2.278711 0.538571 -0.609508 8 1 0 -2.239013 0.382226 1.112401 9 1 0 -1.145472 2.383172 0.351416 10 1 0 0.798885 -2.155352 0.190687 11 6 0 0.857614 1.152026 1.672569 12 1 0 1.641263 1.770397 1.296329 13 1 0 0.070316 1.661393 2.216972 14 6 0 1.055795 -0.161705 1.890997 15 1 0 2.026119 -0.592669 1.748496 16 1 0 0.358121 -0.720206 2.487048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509177 0.000000 3 C 2.571063 2.811670 0.000000 4 C 1.546404 2.567968 1.494122 0.000000 5 H 1.095240 2.038094 3.249306 2.168684 0.000000 6 H 1.087720 2.207333 3.340305 2.167875 1.739914 7 H 2.188827 3.268743 2.046148 1.095202 2.294410 8 H 2.168691 3.341726 2.161044 1.090374 2.870514 9 H 3.493385 3.904943 1.100964 2.112143 4.121403 10 H 2.101047 1.103335 3.861469 3.454506 2.472564 11 C 3.320930 2.919661 2.126532 2.972661 4.309292 12 H 4.087563 3.428910 2.543710 3.710668 4.969809 13 H 3.640505 3.655875 2.176451 2.924170 4.658074 14 C 2.890145 2.289116 2.886509 3.175695 3.901958 15 H 3.493351 2.469234 3.688080 4.042495 4.372752 16 H 2.774290 2.620627 3.318007 3.170778 3.826692 6 7 8 9 10 6 H 0.000000 7 H 2.865047 0.000000 8 H 2.273484 1.729449 0.000000 9 H 4.148543 2.368578 2.403896 0.000000 10 H 2.350547 4.167629 4.064195 4.940096 0.000000 11 C 3.726316 3.926925 3.239673 2.696946 3.624661 12 H 4.640494 4.529438 4.125214 3.005702 4.164558 13 H 3.906960 3.842870 2.861704 2.340813 4.382257 14 C 3.062193 4.226328 3.428970 3.700309 2.632809 15 H 3.695722 5.037009 4.421130 4.567981 2.524846 16 H 2.556364 4.257471 3.138489 4.056189 2.743572 11 12 13 14 15 11 C 0.000000 12 H 1.066792 0.000000 13 H 1.084281 1.824100 0.000000 14 C 1.346431 2.104619 2.097883 0.000000 15 H 2.101221 2.436524 3.020832 1.071244 0.000000 16 H 2.101933 3.044235 2.414080 1.074220 1.828645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373428 -0.695935 0.202709 2 6 0 -0.396071 -1.360997 -0.735417 3 6 0 -0.137814 1.432118 -0.542285 4 6 0 -1.233891 0.842013 0.284028 5 1 0 -2.334036 -0.945912 -0.260209 6 1 0 -1.413926 -1.111181 1.207231 7 1 0 -2.133387 1.334150 -0.100907 8 1 0 -1.179526 1.146879 1.329502 9 1 0 -0.089376 2.510020 -0.323415 10 1 0 -0.357679 -2.421554 -0.433602 11 6 0 1.708048 0.525320 -0.001311 12 1 0 2.294879 0.760450 -0.860607 13 1 0 1.616138 1.310661 0.740617 14 6 0 1.511035 -0.752408 0.374817 15 1 0 1.995270 -1.550850 -0.150132 16 1 0 1.134364 -0.973336 1.356274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4198708 3.3206824 2.2281746 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 221.0741534252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998727 -0.005329 0.005877 -0.049815 Ang= -5.78 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=4723785. 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) = -231.390371882 A.U. after 15 cycles NFock= 15 Conv=0.86D-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 -0.000722060 0.000747292 0.000645841 2 6 0.000943966 -0.000582699 -0.001459294 3 6 0.001164824 0.002980349 -0.006018688 4 6 -0.001401765 -0.000702317 0.001088040 5 1 -0.000544661 0.000416597 -0.000439432 6 1 0.000185238 -0.000726505 -0.000352176 7 1 0.000356190 -0.000851350 -0.000228371 8 1 -0.000670853 0.000537821 -0.000751363 9 1 0.000101392 -0.000518652 0.004114757 10 1 0.000484726 0.000278212 0.001330371 11 6 0.000925268 -0.001877739 0.007592105 12 1 -0.000894790 0.000518542 -0.004413566 13 1 -0.002097137 0.001211432 -0.004060222 14 6 0.003906631 0.002307009 0.009665635 15 1 -0.001302303 -0.002173671 -0.004652962 16 1 -0.000434667 -0.001564321 -0.002060676 ------------------------------------------------------------------- Cartesian Forces: Max 0.009665635 RMS 0.002628755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004317725 RMS 0.001174104 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09648 -0.00033 0.00276 0.00713 0.00888 Eigenvalues --- 0.01133 0.01809 0.02282 0.02872 0.03463 Eigenvalues --- 0.03874 0.04178 0.04211 0.04393 0.04664 Eigenvalues --- 0.05093 0.05441 0.06406 0.09032 0.09633 Eigenvalues --- 0.09781 0.10077 0.10970 0.11217 0.12081 Eigenvalues --- 0.14136 0.15838 0.22678 0.28732 0.28792 Eigenvalues --- 0.29087 0.29354 0.29362 0.29474 0.29870 Eigenvalues --- 0.29911 0.30233 0.30591 0.31128 0.33342 Eigenvalues --- 0.35498 0.85130 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D39 1 0.67453 0.53642 -0.18589 -0.13955 0.11699 D41 D24 A1 D33 R14 1 -0.11488 0.10498 0.09760 -0.09192 -0.09091 RFO step: Lambda0=1.017198509D-04 Lambda=-2.76242892D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.09969802 RMS(Int)= 0.02222718 Iteration 2 RMS(Cart)= 0.01872287 RMS(Int)= 0.00177296 Iteration 3 RMS(Cart)= 0.00038611 RMS(Int)= 0.00172840 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00172840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85193 0.00166 0.00000 0.01956 0.02027 2.87220 R2 2.92228 0.00046 0.00000 0.00603 0.00549 2.92777 R3 2.06970 0.00038 0.00000 -0.00864 -0.00864 2.06107 R4 2.05549 0.00009 0.00000 -0.00001 -0.00001 2.05549 R5 2.08500 0.00023 0.00000 -0.00263 -0.00263 2.08237 R6 4.32580 0.00094 0.00000 -0.10951 -0.10902 4.21678 R7 2.82348 0.00167 0.00000 -0.01237 -0.01351 2.80998 R8 2.08052 0.00021 0.00000 -0.00151 -0.00151 2.07901 R9 4.01856 0.00061 0.00000 -0.05230 -0.05262 3.96595 R10 2.06963 -0.00021 0.00000 0.00977 0.00977 2.07940 R11 2.06051 -0.00019 0.00000 0.00312 0.00312 2.06362 R12 2.01595 0.00120 0.00000 0.00286 0.00286 2.01881 R13 2.04899 0.00005 0.00000 -0.00091 -0.00091 2.04808 R14 2.54439 0.00155 0.00000 0.00165 0.00239 2.54678 R15 2.02436 0.00031 0.00000 -0.00040 -0.00040 2.02396 R16 2.02998 -0.00005 0.00000 -0.00198 -0.00198 2.02800 A1 1.99602 0.00022 0.00000 -0.02508 -0.02937 1.96664 A2 1.77694 0.00064 0.00000 0.05710 0.05860 1.83555 A3 2.01523 -0.00076 0.00000 -0.02519 -0.02475 1.99048 A4 1.90536 -0.00077 0.00000 0.00320 0.00455 1.90991 A5 1.91184 0.00065 0.00000 -0.00359 -0.00358 1.90826 A6 1.84476 -0.00006 0.00000 0.00194 0.00176 1.84651 A7 1.85052 0.00047 0.00000 0.02538 0.02574 1.87626 A8 1.69198 0.00106 0.00000 0.01496 0.01300 1.70498 A9 1.66483 -0.00121 0.00000 -0.11410 -0.11326 1.55157 A10 1.88495 0.00030 0.00000 0.01772 0.01896 1.90391 A11 1.90463 -0.00006 0.00000 0.04482 0.04001 1.94464 A12 1.90575 -0.00151 0.00000 0.00909 0.00906 1.91481 A13 2.01518 -0.00103 0.00000 0.01575 0.00926 2.02444 A14 1.93297 0.00015 0.00000 -0.00796 -0.00666 1.92631 A15 1.91027 0.00025 0.00000 0.00891 0.00995 1.92022 A16 1.80354 0.00031 0.00000 -0.04818 -0.04642 1.75712 A17 1.96413 0.00064 0.00000 0.02963 0.03135 1.99547 A18 1.82586 -0.00024 0.00000 -0.00401 -0.00432 1.82155 A19 1.75035 -0.00323 0.00000 -0.11734 -0.11592 1.63443 A20 1.36090 -0.00247 0.00000 -0.08303 -0.08192 1.27897 A21 1.92700 0.00212 0.00000 0.07192 0.07002 1.99701 A22 2.02434 -0.00068 0.00000 -0.01525 -0.02317 2.00117 A23 2.11142 0.00036 0.00000 0.01616 0.01675 2.12816 A24 2.07577 0.00168 0.00000 0.04812 0.04640 2.12217 A25 1.81184 -0.00247 0.00000 -0.06669 -0.06633 1.74550 A26 1.51153 -0.00136 0.00000 -0.02944 -0.03011 1.48142 A27 1.66726 -0.00008 0.00000 0.07179 0.07084 1.73810 A28 2.09934 0.00105 0.00000 -0.01111 -0.01242 2.08692 A29 2.09636 0.00088 0.00000 -0.00173 -0.00121 2.09515 A30 2.04085 -0.00068 0.00000 0.02195 0.02223 2.06308 D1 2.79864 -0.00026 0.00000 0.01516 0.01497 2.81361 D2 1.09405 0.00062 0.00000 0.12661 0.12653 1.22059 D3 -1.43242 -0.00068 0.00000 0.04255 0.04212 -1.39030 D4 -3.13701 0.00020 0.00000 0.15400 0.15368 -2.98333 D5 0.55614 -0.00070 0.00000 0.06882 0.06867 0.62481 D6 -1.14845 0.00018 0.00000 0.18027 0.18023 -0.96822 D7 -0.02764 0.00064 0.00000 -0.17455 -0.17415 -0.20179 D8 2.01395 0.00046 0.00000 -0.23213 -0.23248 1.78147 D9 -2.26505 0.00039 0.00000 -0.23629 -0.23573 -2.50078 D10 -2.00484 0.00021 0.00000 -0.23294 -0.23242 -2.23726 D11 0.03674 0.00003 0.00000 -0.29052 -0.29075 -0.25400 D12 2.04093 -0.00003 0.00000 -0.29469 -0.29400 1.74693 D13 2.26603 0.00035 0.00000 -0.23506 -0.23507 2.03096 D14 -1.97557 0.00017 0.00000 -0.29264 -0.29340 -2.26897 D15 0.02861 0.00011 0.00000 -0.29681 -0.29665 -0.26803 D16 -1.38440 0.00060 0.00000 -0.02106 -0.01875 -1.40315 D17 2.79790 0.00004 0.00000 0.00280 0.00231 2.80021 D18 0.76021 0.00083 0.00000 -0.01568 -0.01570 0.74451 D19 3.03288 0.00017 0.00000 -0.03109 -0.02930 3.00358 D20 0.93199 -0.00040 0.00000 -0.00723 -0.00823 0.92376 D21 -1.10569 0.00039 0.00000 -0.02571 -0.02625 -1.13194 D22 -3.05245 0.00183 0.00000 0.15618 0.15588 -2.89657 D23 1.11757 0.00201 0.00000 0.19086 0.19077 1.30834 D24 -0.84205 0.00185 0.00000 0.20919 0.20880 -0.63325 D25 -0.98269 0.00017 0.00000 0.20226 0.20271 -0.77998 D26 -3.09585 0.00035 0.00000 0.23694 0.23760 -2.85825 D27 1.22771 0.00019 0.00000 0.25527 0.25563 1.48334 D28 2.80535 -0.00027 0.00000 -0.11901 -0.12393 2.68141 D29 -1.47730 -0.00073 0.00000 -0.12541 -0.12312 -1.60042 D30 0.55859 0.00019 0.00000 -0.10341 -0.10534 0.45325 D31 -1.42112 -0.00081 0.00000 -0.06656 -0.07043 -1.49155 D32 0.57942 -0.00127 0.00000 -0.07296 -0.06962 0.50980 D33 2.61531 -0.00035 0.00000 -0.05096 -0.05184 2.56348 D34 0.45780 -0.00028 0.00000 0.03416 0.03242 0.49021 D35 2.10157 -0.00308 0.00000 -0.04444 -0.04462 2.05695 D36 -1.37315 0.00111 0.00000 -0.00877 -0.00943 -1.38258 D37 -1.57483 0.00207 0.00000 0.12157 0.12030 -1.45453 D38 0.06894 -0.00074 0.00000 0.04297 0.04327 0.11221 D39 2.87740 0.00346 0.00000 0.07864 0.07845 2.95586 D40 1.98022 -0.00151 0.00000 -0.00981 -0.01104 1.96919 D41 -2.65919 -0.00432 0.00000 -0.08841 -0.08808 -2.74726 D42 0.14928 -0.00012 0.00000 -0.05274 -0.05289 0.09639 Item Value Threshold Converged? Maximum Force 0.004318 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.362915 0.001800 NO RMS Displacement 0.110695 0.001200 NO Predicted change in Energy=-2.168713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020274 -1.076880 0.147127 2 6 0 0.482032 -1.071988 -0.083450 3 6 0 -0.648668 1.469005 0.252426 4 6 0 -1.624466 0.349415 0.178728 5 1 0 -1.436690 -1.628693 -0.696473 6 1 0 -1.330233 -1.619111 1.037653 7 1 0 -2.122530 0.575630 -0.776039 8 1 0 -2.424418 0.400224 0.920355 9 1 0 -1.181407 2.393449 0.520666 10 1 0 0.870393 -2.050632 0.241688 11 6 0 0.855030 1.083385 1.664759 12 1 0 1.570918 1.705796 1.173444 13 1 0 0.069797 1.620364 2.184069 14 6 0 1.084377 -0.225201 1.891235 15 1 0 2.046284 -0.639691 1.667536 16 1 0 0.428514 -0.782556 2.532248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519905 0.000000 3 C 2.575017 2.801418 0.000000 4 C 1.549311 2.554693 1.486976 0.000000 5 H 1.090670 2.089787 3.334235 2.171209 0.000000 6 H 1.087716 2.200118 3.258462 2.167815 1.737417 7 H 2.190433 3.158808 2.007020 1.100373 2.309924 8 H 2.179757 3.409176 2.177547 1.092023 2.776012 9 H 3.494093 3.891175 1.100164 2.119269 4.210015 10 H 2.128792 1.101945 3.833472 3.462443 2.526026 11 C 3.238320 2.800178 2.098688 2.982432 4.264125 12 H 3.938387 3.237520 2.414727 3.611054 4.864269 13 H 3.551410 3.544057 2.066481 2.916716 4.596019 14 C 2.863010 2.231423 2.925658 3.255871 3.875797 15 H 3.450588 2.387409 3.702959 4.082804 4.324092 16 H 2.806139 2.632207 3.380450 3.321919 3.823555 6 7 8 9 10 6 H 0.000000 7 H 2.955352 0.000000 8 H 2.299720 1.731951 0.000000 9 H 4.048465 2.423143 2.382808 0.000000 10 H 2.379606 4.109819 4.162098 4.902813 0.000000 11 C 3.531589 3.883448 3.431563 2.678114 3.442009 12 H 4.414762 4.326582 4.210853 2.911062 3.933148 13 H 3.710600 3.828838 3.050709 2.220379 4.229658 14 C 2.915806 4.247344 3.693969 3.724187 2.469614 15 H 3.571678 4.982678 4.650471 4.575286 2.325192 16 H 2.454960 4.392864 3.483732 4.089660 2.655172 11 12 13 14 15 11 C 0.000000 12 H 1.068308 0.000000 13 H 1.083798 1.811636 0.000000 14 C 1.347698 2.116766 2.126319 0.000000 15 H 2.094776 2.443647 3.046498 1.071032 0.000000 16 H 2.101473 3.056687 2.454370 1.073172 1.839923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221479 -0.888344 0.217921 2 6 0 -0.144080 -1.345885 -0.751604 3 6 0 -0.343507 1.433781 -0.465901 4 6 0 -1.396911 0.650928 0.233084 5 1 0 -2.141340 -1.354867 -0.136722 6 1 0 -1.082022 -1.244965 1.236008 7 1 0 -2.285464 0.940890 -0.347619 8 1 0 -1.612836 0.992627 1.247545 9 1 0 -0.431616 2.492120 -0.178644 10 1 0 0.149646 -2.367836 -0.462426 11 6 0 1.575934 0.729328 0.007367 12 1 0 2.002389 1.072610 -0.910007 13 1 0 1.346660 1.512619 0.720465 14 6 0 1.619265 -0.567245 0.372488 15 1 0 2.181059 -1.263644 -0.216175 16 1 0 1.338189 -0.854929 1.367441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4654292 3.3778872 2.2474452 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 221.9969626020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996967 -0.005925 0.003459 -0.077527 Ang= -8.93 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=4723915. 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) = -231.390146589 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003573256 0.003160038 0.005058917 2 6 0.000974674 -0.003043578 -0.004999981 3 6 -0.003160244 0.001537676 -0.006494360 4 6 -0.007181080 -0.002057678 0.001521551 5 1 0.001410494 -0.000006923 -0.001894406 6 1 -0.001549026 -0.000087721 -0.000609239 7 1 0.001479810 -0.001118500 0.000084775 8 1 0.001381530 -0.000246384 -0.001147128 9 1 -0.000374225 -0.000442437 0.000735236 10 1 -0.003623036 -0.001585483 -0.001045731 11 6 0.003250831 0.004707669 -0.002356053 12 1 0.002854989 -0.002420557 0.002295637 13 1 -0.000158864 -0.002217838 0.004392697 14 6 0.001527066 0.007728688 0.006334166 15 1 -0.000964740 -0.001603197 -0.000341204 16 1 0.000558566 -0.002303775 -0.001534875 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728688 RMS 0.002973791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007978117 RMS 0.001649447 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09495 -0.00116 0.00280 0.00784 0.00902 Eigenvalues --- 0.01130 0.01804 0.02281 0.02922 0.03465 Eigenvalues --- 0.03857 0.04195 0.04299 0.04400 0.04645 Eigenvalues --- 0.05111 0.05597 0.06382 0.08954 0.09594 Eigenvalues --- 0.09731 0.10069 0.10904 0.11179 0.12043 Eigenvalues --- 0.13999 0.15356 0.22444 0.28729 0.28772 Eigenvalues --- 0.29083 0.29353 0.29363 0.29475 0.29861 Eigenvalues --- 0.29908 0.30161 0.30590 0.31113 0.33298 Eigenvalues --- 0.35463 0.84992 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D39 1 -0.67683 -0.52100 0.18276 0.13181 -0.12310 D41 D24 D31 D33 A1 1 0.12204 -0.12107 0.09923 0.09771 -0.09493 RFO step: Lambda0=6.912990395D-04 Lambda=-3.10641723D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.07910789 RMS(Int)= 0.00489801 Iteration 2 RMS(Cart)= 0.00466620 RMS(Int)= 0.00130253 Iteration 3 RMS(Cart)= 0.00001620 RMS(Int)= 0.00130238 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87220 -0.00151 0.00000 -0.01158 -0.01180 2.86040 R2 2.92777 -0.00143 0.00000 -0.01863 -0.01867 2.90911 R3 2.06107 0.00093 0.00000 0.00372 0.00372 2.06478 R4 2.05549 -0.00001 0.00000 -0.00139 -0.00139 2.05409 R5 2.08237 -0.00018 0.00000 0.00053 0.00053 2.08291 R6 4.21678 0.00484 0.00000 -0.01675 -0.01669 4.20009 R7 2.80998 0.00272 0.00000 0.00883 0.00898 2.81896 R8 2.07901 -0.00001 0.00000 -0.00149 -0.00149 2.07751 R9 3.96595 0.00798 0.00000 -0.09205 -0.09201 3.87393 R10 2.07940 -0.00097 0.00000 -0.00078 -0.00078 2.07862 R11 2.06362 -0.00180 0.00000 -0.00905 -0.00905 2.05457 R12 2.01881 -0.00055 0.00000 -0.00321 -0.00321 2.01560 R13 2.04808 0.00112 0.00000 0.00489 0.00489 2.05298 R14 2.54678 0.00014 0.00000 0.01428 0.01427 2.56105 R15 2.02396 -0.00017 0.00000 -0.00550 -0.00550 2.01846 R16 2.02800 -0.00006 0.00000 -0.00458 -0.00458 2.02342 A1 1.96664 0.00305 0.00000 -0.00566 -0.00698 1.95967 A2 1.83555 -0.00254 0.00000 0.02066 0.02118 1.85672 A3 1.99048 0.00051 0.00000 -0.01586 -0.01547 1.97501 A4 1.90991 -0.00054 0.00000 -0.00207 -0.00186 1.90805 A5 1.90826 -0.00135 0.00000 0.01468 0.01516 1.92342 A6 1.84651 0.00063 0.00000 -0.01191 -0.01202 1.83450 A7 1.87626 -0.00211 0.00000 -0.02607 -0.02610 1.85015 A8 1.70498 -0.00093 0.00000 -0.01216 -0.01293 1.69205 A9 1.55157 0.00211 0.00000 0.12738 0.12773 1.67930 A10 1.90391 -0.00056 0.00000 -0.02008 -0.01916 1.88475 A11 1.94464 0.00073 0.00000 0.07044 0.07046 2.01509 A12 1.91481 -0.00017 0.00000 -0.03830 -0.03798 1.87683 A13 2.02444 -0.00145 0.00000 -0.01393 -0.01581 2.00863 A14 1.92631 -0.00067 0.00000 -0.02132 -0.02265 1.90367 A15 1.92022 0.00048 0.00000 0.01197 0.01173 1.93195 A16 1.75712 0.00052 0.00000 -0.05423 -0.05500 1.70212 A17 1.99547 0.00086 0.00000 0.05285 0.05319 2.04866 A18 1.82155 0.00037 0.00000 0.01860 0.01946 1.84101 A19 1.63443 0.00349 0.00000 0.10237 0.10334 1.73776 A20 1.27897 0.00283 0.00000 0.10381 0.10386 1.38283 A21 1.99701 -0.00306 0.00000 -0.06055 -0.06072 1.93629 A22 2.00117 0.00291 0.00000 0.06141 0.05291 2.05408 A23 2.12816 -0.00097 0.00000 -0.04070 -0.04158 2.08659 A24 2.12217 -0.00257 0.00000 -0.05351 -0.05452 2.06765 A25 1.74550 0.00234 0.00000 0.06529 0.06478 1.81028 A26 1.48142 -0.00156 0.00000 -0.00414 -0.00523 1.47618 A27 1.73810 -0.00192 0.00000 -0.06578 -0.06603 1.67208 A28 2.08692 0.00139 0.00000 0.01933 0.01926 2.10617 A29 2.09515 0.00029 0.00000 0.01676 0.01736 2.11251 A30 2.06308 -0.00138 0.00000 -0.03583 -0.03645 2.02663 D1 2.81361 0.00149 0.00000 0.15058 0.15051 2.96412 D2 1.22059 -0.00014 0.00000 0.02337 0.02374 1.24433 D3 -1.39030 0.00089 0.00000 0.15800 0.15778 -1.23252 D4 -2.98333 -0.00074 0.00000 0.03079 0.03101 -2.95231 D5 0.62481 0.00033 0.00000 0.14835 0.14830 0.77310 D6 -0.96822 -0.00130 0.00000 0.02113 0.02153 -0.94669 D7 -0.20179 -0.00073 0.00000 -0.10729 -0.10732 -0.30911 D8 1.78147 -0.00143 0.00000 -0.19975 -0.19950 1.58197 D9 -2.50078 -0.00110 0.00000 -0.18253 -0.18237 -2.68315 D10 -2.23726 0.00092 0.00000 -0.12818 -0.12817 -2.36543 D11 -0.25400 0.00022 0.00000 -0.22064 -0.22035 -0.47435 D12 1.74693 0.00055 0.00000 -0.20342 -0.20322 1.54371 D13 2.03096 0.00122 0.00000 -0.12095 -0.12116 1.90980 D14 -2.26897 0.00052 0.00000 -0.21341 -0.21334 -2.48231 D15 -0.26803 0.00085 0.00000 -0.19619 -0.19621 -0.46425 D16 -1.40315 0.00005 0.00000 0.02255 0.02416 -1.37899 D17 2.80021 -0.00111 0.00000 0.00382 0.00457 2.80478 D18 0.74451 0.00049 0.00000 0.03995 0.03963 0.78414 D19 3.00358 0.00192 0.00000 0.03188 0.03278 3.03635 D20 0.92376 0.00075 0.00000 0.01315 0.01318 0.93694 D21 -1.13194 0.00235 0.00000 0.04927 0.04824 -1.08370 D22 -2.89657 -0.00014 0.00000 0.06692 0.06702 -2.82955 D23 1.30834 0.00104 0.00000 0.13553 0.13470 1.44304 D24 -0.63325 0.00000 0.00000 0.12424 0.12474 -0.50851 D25 -0.77998 -0.00025 0.00000 0.05084 0.05105 -0.72893 D26 -2.85825 0.00092 0.00000 0.11945 0.11873 -2.73952 D27 1.48334 -0.00012 0.00000 0.10816 0.10877 1.59211 D28 2.68141 -0.00062 0.00000 0.01879 0.01525 2.69667 D29 -1.60042 0.00119 0.00000 0.04516 0.04882 -1.55160 D30 0.45325 -0.00033 0.00000 0.02915 0.02905 0.48231 D31 -1.49155 -0.00096 0.00000 0.01379 0.00996 -1.48158 D32 0.50980 0.00084 0.00000 0.04017 0.04353 0.55333 D33 2.56348 -0.00068 0.00000 0.02415 0.02376 2.58724 D34 0.49021 0.00027 0.00000 -0.04080 -0.04042 0.44979 D35 2.05695 0.00003 0.00000 -0.00525 -0.00459 2.05236 D36 -1.38258 0.00095 0.00000 -0.01037 -0.01016 -1.39274 D37 -1.45453 -0.00127 0.00000 -0.10170 -0.10162 -1.55615 D38 0.11221 -0.00152 0.00000 -0.06615 -0.06579 0.04642 D39 2.95586 -0.00060 0.00000 -0.07126 -0.07135 2.88451 D40 1.96919 0.00099 0.00000 0.03170 0.03131 2.00050 D41 -2.74726 0.00075 0.00000 0.06725 0.06714 -2.68012 D42 0.09639 0.00167 0.00000 0.06213 0.06158 0.15796 Item Value Threshold Converged? Maximum Force 0.007978 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.290487 0.001800 NO RMS Displacement 0.079564 0.001200 NO Predicted change in Energy=-1.720541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035275 -1.082823 0.192973 2 6 0 0.452761 -1.087993 -0.084314 3 6 0 -0.635119 1.441718 0.287505 4 6 0 -1.629666 0.336911 0.162872 5 1 0 -1.497315 -1.684964 -0.593030 6 1 0 -1.298603 -1.580406 1.122809 7 1 0 -1.968811 0.562986 -0.858785 8 1 0 -2.520476 0.393687 0.783607 9 1 0 -1.176058 2.354675 0.574758 10 1 0 0.800791 -2.108760 0.143321 11 6 0 0.847237 1.140935 1.671211 12 1 0 1.606406 1.764647 1.256114 13 1 0 0.087102 1.612915 2.287383 14 6 0 1.088504 -0.181568 1.842894 15 1 0 2.043967 -0.596368 1.606429 16 1 0 0.453214 -0.783079 2.460225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513660 0.000000 3 C 2.557805 2.778699 0.000000 4 C 1.539432 2.535342 1.491728 0.000000 5 H 1.092637 2.101895 3.360783 2.162611 0.000000 6 H 1.086980 2.183321 3.204867 2.169605 1.730469 7 H 2.164802 3.031427 1.965931 1.099960 2.312188 8 H 2.175948 3.433482 2.213381 1.087234 2.694954 9 H 3.461499 3.865151 1.099373 2.108739 4.217300 10 H 2.103842 1.102228 3.832560 3.448015 2.450123 11 C 3.267130 2.864542 2.049998 3.009416 4.313863 12 H 4.027013 3.356367 2.463112 3.702130 4.995221 13 H 3.593507 3.612971 2.133173 3.014801 4.656519 14 C 2.836360 2.222590 2.832872 3.237242 3.857510 15 H 3.422898 2.373235 3.615364 4.055915 4.308519 16 H 2.728714 2.562742 3.294677 3.297058 3.733674 6 7 8 9 10 6 H 0.000000 7 H 2.994999 0.000000 8 H 2.346289 1.740818 0.000000 9 H 3.974951 2.427685 2.386745 0.000000 10 H 2.376133 3.976573 4.207495 4.900645 0.000000 11 C 3.508713 3.829495 3.561981 2.601749 3.591256 12 H 4.432407 4.324230 4.374237 2.924806 4.109819 13 H 3.670656 3.902244 3.247665 2.253634 4.353989 14 C 2.858941 4.147361 3.804962 3.628903 2.585613 15 H 3.517810 4.850131 4.742508 4.487935 2.444075 16 H 2.343773 4.323646 3.610908 4.006871 2.691892 11 12 13 14 15 11 C 0.000000 12 H 1.066612 0.000000 13 H 1.086388 1.842504 0.000000 14 C 1.355249 2.097686 2.102509 0.000000 15 H 2.110588 2.426638 3.028853 1.068122 0.000000 16 H 2.116513 3.044773 2.429959 1.070750 1.815026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298633 -0.757311 0.249517 2 6 0 -0.302420 -1.337986 -0.731067 3 6 0 -0.161664 1.423267 -0.453867 4 6 0 -1.339438 0.780726 0.198240 5 1 0 -2.276506 -1.154557 -0.032997 6 1 0 -1.139929 -1.094803 1.270516 7 1 0 -2.098553 1.095963 -0.532705 8 1 0 -1.667377 1.188324 1.151339 9 1 0 -0.140832 2.480062 -0.151590 10 1 0 -0.220329 -2.408736 -0.482745 11 6 0 1.659738 0.609740 0.018531 12 1 0 2.208642 0.885707 -0.853367 13 1 0 1.557841 1.350685 0.806475 14 6 0 1.535592 -0.700098 0.343510 15 1 0 2.016576 -1.454313 -0.240184 16 1 0 1.201415 -0.998351 1.316071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338870 3.3816181 2.2497741 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 222.4892582819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998692 0.004261 0.002783 0.050872 Ang= 5.86 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=4723837. 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) = -231.389681977 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046887 0.000952603 -0.000057453 2 6 -0.000090168 -0.001349920 -0.002867759 3 6 -0.003691081 0.002882067 0.005453998 4 6 0.001345277 -0.002044508 -0.002953298 5 1 0.002025103 0.000168879 -0.001474832 6 1 -0.002083340 0.000349072 0.000331453 7 1 -0.001846295 -0.002360501 -0.001006898 8 1 0.001075467 0.002775534 0.001987481 9 1 0.001339963 0.001642186 -0.001189427 10 1 0.000767795 -0.000128073 0.002038871 11 6 -0.001808611 -0.005401894 0.000973990 12 1 -0.001581403 0.003197832 -0.000907887 13 1 0.001144080 0.002324034 -0.001953987 14 6 0.002529743 -0.003151643 0.001658518 15 1 0.002784206 0.000107205 -0.001263606 16 1 -0.001957623 0.000037129 0.001230836 ------------------------------------------------------------------- Cartesian Forces: Max 0.005453998 RMS 0.002106431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002772068 RMS 0.001234749 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09529 -0.00201 0.00275 0.00896 0.01070 Eigenvalues --- 0.01268 0.01813 0.02301 0.02941 0.03457 Eigenvalues --- 0.03936 0.04201 0.04386 0.04615 0.04638 Eigenvalues --- 0.05110 0.05928 0.06520 0.09097 0.09633 Eigenvalues --- 0.09813 0.10076 0.10960 0.11196 0.12070 Eigenvalues --- 0.14150 0.15610 0.22170 0.28736 0.28802 Eigenvalues --- 0.29086 0.29353 0.29371 0.29489 0.29870 Eigenvalues --- 0.29943 0.30126 0.30618 0.31151 0.33298 Eigenvalues --- 0.35451 0.85231 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D39 1 0.67715 0.52114 -0.18522 -0.12807 0.12283 D41 D24 D33 D31 A1 1 -0.12172 0.12067 -0.09909 -0.09737 0.09442 RFO step: Lambda0=2.233417353D-06 Lambda=-2.34910855D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09502861 RMS(Int)= 0.00639744 Iteration 2 RMS(Cart)= 0.00726542 RMS(Int)= 0.00196441 Iteration 3 RMS(Cart)= 0.00004963 RMS(Int)= 0.00196403 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00196403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86040 0.00094 0.00000 0.00706 0.00757 2.86798 R2 2.90911 0.00108 0.00000 0.00027 -0.00103 2.90807 R3 2.06478 0.00011 0.00000 0.00297 0.00297 2.06776 R4 2.05409 0.00063 0.00000 0.00215 0.00215 2.05625 R5 2.08291 0.00078 0.00000 -0.00078 -0.00078 2.08213 R6 4.20009 0.00098 0.00000 -0.02673 -0.02782 4.17227 R7 2.81896 0.00091 0.00000 -0.02028 -0.02100 2.79796 R8 2.07751 0.00039 0.00000 -0.00609 -0.00609 2.07143 R9 3.87393 -0.00025 0.00000 0.00571 0.00706 3.88100 R10 2.07862 0.00102 0.00000 0.00282 0.00282 2.08144 R11 2.05457 0.00040 0.00000 0.00374 0.00374 2.05831 R12 2.01560 0.00110 0.00000 0.00202 0.00202 2.01762 R13 2.05298 -0.00090 0.00000 -0.00041 -0.00041 2.05257 R14 2.56105 0.00277 0.00000 0.00749 0.00890 2.56995 R15 2.01846 0.00273 0.00000 0.00783 0.00783 2.02629 R16 2.02342 0.00185 0.00000 0.00494 0.00494 2.02837 A1 1.95967 0.00148 0.00000 0.00375 -0.00126 1.95840 A2 1.85672 -0.00138 0.00000 -0.02351 -0.02280 1.83392 A3 1.97501 0.00056 0.00000 0.03414 0.03663 2.01164 A4 1.90805 0.00056 0.00000 -0.00206 0.00024 1.90830 A5 1.92342 -0.00182 0.00000 -0.01676 -0.01648 1.90694 A6 1.83450 0.00059 0.00000 0.00321 0.00270 1.83719 A7 1.85015 0.00120 0.00000 -0.00297 -0.00390 1.84625 A8 1.69205 -0.00032 0.00000 0.00811 0.00628 1.69833 A9 1.67930 -0.00155 0.00000 -0.13707 -0.13549 1.54381 A10 1.88475 0.00170 0.00000 0.05069 0.04572 1.93047 A11 2.01509 -0.00108 0.00000 0.02372 0.01526 2.03035 A12 1.87683 0.00079 0.00000 0.10889 0.10400 1.98083 A13 2.00863 0.00026 0.00000 -0.00175 -0.00820 2.00043 A14 1.90367 -0.00128 0.00000 -0.00782 -0.00760 1.89607 A15 1.93195 0.00157 0.00000 0.02038 0.02334 1.95529 A16 1.70212 0.00177 0.00000 0.01836 0.02082 1.72294 A17 2.04866 -0.00245 0.00000 -0.03129 -0.02942 2.01924 A18 1.84101 0.00008 0.00000 0.00300 0.00232 1.84332 A19 1.73776 -0.00250 0.00000 -0.07657 -0.07805 1.65972 A20 1.38283 -0.00163 0.00000 -0.02948 -0.03039 1.35244 A21 1.93629 0.00247 0.00000 0.09311 0.09242 2.02871 A22 2.05408 -0.00242 0.00000 -0.04426 -0.04574 2.00834 A23 2.08659 0.00123 0.00000 0.01796 0.02024 2.10682 A24 2.06765 0.00162 0.00000 0.02683 0.02571 2.09336 A25 1.81028 -0.00133 0.00000 -0.04962 -0.05036 1.75992 A26 1.47618 0.00037 0.00000 0.07082 0.07172 1.54790 A27 1.67208 0.00113 0.00000 0.05455 0.05365 1.72573 A28 2.10617 0.00037 0.00000 -0.01263 -0.01213 2.09404 A29 2.11251 -0.00139 0.00000 -0.02773 -0.02784 2.08467 A30 2.02663 0.00106 0.00000 0.02079 0.01760 2.04423 D1 2.96412 -0.00129 0.00000 -0.01304 -0.01428 2.94984 D2 1.24433 0.00024 0.00000 0.12936 0.12674 1.37107 D3 -1.23252 -0.00064 0.00000 -0.02841 -0.02894 -1.26146 D4 -2.95231 0.00089 0.00000 0.11399 0.11208 -2.84023 D5 0.77310 -0.00048 0.00000 -0.02099 -0.02087 0.75223 D6 -0.94669 0.00105 0.00000 0.12141 0.12015 -0.82654 D7 -0.30911 -0.00045 0.00000 -0.21155 -0.21235 -0.52145 D8 1.58197 0.00108 0.00000 -0.19481 -0.19585 1.38612 D9 -2.68315 0.00131 0.00000 -0.18425 -0.18429 -2.86745 D10 -2.36543 0.00000 0.00000 -0.18330 -0.18354 -2.54897 D11 -0.47435 0.00152 0.00000 -0.16656 -0.16704 -0.64139 D12 1.54371 0.00175 0.00000 -0.15600 -0.15548 1.38823 D13 1.90980 -0.00001 0.00000 -0.17661 -0.17779 1.73202 D14 -2.48231 0.00151 0.00000 -0.15987 -0.16129 -2.64360 D15 -0.46425 0.00174 0.00000 -0.14931 -0.14973 -0.61398 D16 -1.37899 0.00191 0.00000 0.07999 0.08094 -1.29806 D17 2.80478 0.00148 0.00000 0.07852 0.08074 2.88551 D18 0.78414 0.00045 0.00000 0.05591 0.05481 0.83895 D19 3.03635 0.00099 0.00000 0.10382 0.10370 3.14006 D20 0.93694 0.00056 0.00000 0.10236 0.10350 1.04044 D21 -1.08370 -0.00046 0.00000 0.07975 0.07758 -1.00612 D22 -2.82955 -0.00018 0.00000 0.03611 0.03524 -2.79431 D23 1.44304 0.00019 0.00000 0.03521 0.03512 1.47816 D24 -0.50851 -0.00013 0.00000 0.03140 0.03044 -0.47807 D25 -0.72893 0.00139 0.00000 0.22937 0.22795 -0.50098 D26 -2.73952 0.00176 0.00000 0.22847 0.22782 -2.51170 D27 1.59211 0.00144 0.00000 0.22466 0.22314 1.81526 D28 2.69667 0.00021 0.00000 -0.04379 -0.04834 2.64833 D29 -1.55160 -0.00209 0.00000 -0.08195 -0.08346 -1.63507 D30 0.48231 -0.00096 0.00000 -0.06503 -0.06790 0.41441 D31 -1.48158 0.00228 0.00000 0.11724 0.11635 -1.36523 D32 0.55333 -0.00003 0.00000 0.07908 0.08123 0.63456 D33 2.58724 0.00111 0.00000 0.09600 0.09679 2.68403 D34 0.44979 0.00003 0.00000 -0.04246 -0.04353 0.40626 D35 2.05236 -0.00023 0.00000 0.00881 0.00831 2.06067 D36 -1.39274 0.00013 0.00000 -0.06409 -0.06441 -1.45716 D37 -1.55615 0.00055 0.00000 -0.02706 -0.02857 -1.58472 D38 0.04642 0.00030 0.00000 0.02420 0.02326 0.06969 D39 2.88451 0.00066 0.00000 -0.04869 -0.04946 2.83505 D40 2.00050 0.00000 0.00000 -0.01798 -0.01827 1.98223 D41 -2.68012 -0.00026 0.00000 0.03329 0.03357 -2.64655 D42 0.15796 0.00010 0.00000 -0.03961 -0.03915 0.11881 Item Value Threshold Converged? Maximum Force 0.002772 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.356685 0.001800 NO RMS Displacement 0.098310 0.001200 NO Predicted change in Energy=-1.876506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050805 -1.045884 0.239023 2 6 0 0.428634 -1.074017 -0.098296 3 6 0 -0.701735 1.468271 0.364341 4 6 0 -1.652143 0.363910 0.101033 5 1 0 -1.521471 -1.713413 -0.489106 6 1 0 -1.312788 -1.454072 1.213061 7 1 0 -1.845946 0.561103 -0.965153 8 1 0 -2.619537 0.445568 0.594857 9 1 0 -1.240765 2.393938 0.597011 10 1 0 0.790649 -2.063602 0.223686 11 6 0 0.828285 1.060961 1.672382 12 1 0 1.511158 1.758364 1.239652 13 1 0 0.074125 1.497265 2.320960 14 6 0 1.167819 -0.248570 1.811398 15 1 0 2.152622 -0.578025 1.544235 16 1 0 0.610556 -0.869283 2.486889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517668 0.000000 3 C 2.541363 2.820460 0.000000 4 C 1.538885 2.537125 1.480614 0.000000 5 H 1.094209 2.089131 3.394621 2.163472 0.000000 6 H 1.088119 2.212837 3.103835 2.157968 1.734410 7 H 2.159790 2.932367 1.974773 1.101452 2.346344 8 H 2.193619 3.475766 2.185640 1.089212 2.653662 9 H 3.463613 3.911146 1.096152 2.129845 4.257791 10 H 2.104028 1.101818 3.836810 3.446025 2.444708 11 C 3.166116 2.802348 2.053736 3.017870 4.229721 12 H 3.927940 3.314264 2.397335 3.639701 4.923279 13 H 3.473836 3.548234 2.105031 3.031925 4.555310 14 C 2.833790 2.207869 2.921771 3.354499 3.830191 15 H 3.490618 2.432293 3.704974 4.176878 4.350005 16 H 2.800752 2.599652 3.419280 3.511820 3.756945 6 7 8 9 10 6 H 0.000000 7 H 3.014929 0.000000 8 H 2.387132 1.745114 0.000000 9 H 3.897677 2.483120 2.386873 0.000000 10 H 2.403088 3.905643 4.250066 4.912807 0.000000 11 C 3.334750 3.789190 3.664320 2.685930 3.444275 12 H 4.277279 4.191032 4.381990 2.896554 4.019794 13 H 3.444032 3.919389 3.367686 2.346266 4.194250 14 C 2.822171 4.177031 4.038052 3.776091 2.440784 15 H 3.589736 4.856253 4.972179 4.609217 2.409515 16 H 2.379888 4.471800 3.967633 4.200910 2.565330 11 12 13 14 15 11 C 0.000000 12 H 1.067680 0.000000 13 H 1.086173 1.817268 0.000000 14 C 1.359957 2.114843 2.122206 0.000000 15 H 2.111058 2.441917 3.038137 1.072266 0.000000 16 H 2.106341 3.044867 2.432250 1.073366 1.830682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116986 -0.931174 0.286351 2 6 0 -0.075842 -1.354142 -0.733665 3 6 0 -0.421414 1.421989 -0.374957 4 6 0 -1.501159 0.552223 0.144540 5 1 0 -1.991671 -1.553768 0.075172 6 1 0 -0.861690 -1.138234 1.323632 7 1 0 -2.212942 0.653261 -0.689937 8 1 0 -2.025446 0.924326 1.023769 9 1 0 -0.618217 2.471361 -0.126688 10 1 0 0.265897 -2.352527 -0.416734 11 6 0 1.501898 0.830337 0.035713 12 1 0 1.927930 1.283964 -0.831846 13 1 0 1.286055 1.512597 0.852845 14 6 0 1.682864 -0.493906 0.286939 15 1 0 2.311047 -1.080024 -0.354626 16 1 0 1.502861 -0.872923 1.274896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5447194 3.3773717 2.2278825 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 222.3076748353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996333 -0.003847 -0.002593 -0.085431 Ang= -9.82 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=4723816. 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) = -231.389689762 A.U. after 16 cycles NFock= 16 Conv=0.58D-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 -0.004133689 -0.001863674 -0.001407824 2 6 0.003820859 -0.001318264 0.008491252 3 6 -0.001985323 -0.000555489 -0.001389556 4 6 -0.002589302 0.000084990 -0.000719125 5 1 0.000310947 0.001980834 -0.000820373 6 1 0.000678239 -0.000281620 -0.000682293 7 1 0.000015721 -0.000850931 -0.000224773 8 1 0.001191924 -0.000551661 0.000833753 9 1 0.000966233 0.000975576 0.000021107 10 1 -0.000489092 -0.000655681 -0.002534232 11 6 0.002188340 0.004503894 -0.001559422 12 1 0.001260585 0.000010182 0.000956373 13 1 0.000005045 -0.000264182 0.001597997 14 6 0.000098739 0.000043245 0.000432993 15 1 -0.001329351 0.000459915 -0.001139113 16 1 -0.000009875 -0.001717132 -0.001856766 ------------------------------------------------------------------- Cartesian Forces: Max 0.008491252 RMS 0.001961959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002796780 RMS 0.001114500 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09448 -0.00135 0.00341 0.00949 0.01063 Eigenvalues --- 0.01460 0.01809 0.02313 0.02941 0.03561 Eigenvalues --- 0.03927 0.04201 0.04373 0.04566 0.04643 Eigenvalues --- 0.05107 0.06220 0.06447 0.09089 0.09635 Eigenvalues --- 0.09834 0.10074 0.10920 0.11215 0.12058 Eigenvalues --- 0.14166 0.15074 0.21494 0.28734 0.28816 Eigenvalues --- 0.29083 0.29353 0.29372 0.29492 0.29868 Eigenvalues --- 0.29952 0.30021 0.30619 0.31121 0.33252 Eigenvalues --- 0.35431 0.85370 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D39 D41 1 -0.68313 -0.51224 0.17538 -0.12410 0.12311 D24 A8 D31 D33 D32 1 -0.11715 0.11545 0.10883 0.10813 0.09673 RFO step: Lambda0=7.605556642D-06 Lambda=-2.50781127D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.07710843 RMS(Int)= 0.00458698 Iteration 2 RMS(Cart)= 0.00639249 RMS(Int)= 0.00105396 Iteration 3 RMS(Cart)= 0.00001331 RMS(Int)= 0.00105390 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86798 0.00205 0.00000 0.00277 0.00410 2.87208 R2 2.90807 0.00015 0.00000 -0.00257 -0.00225 2.90582 R3 2.06776 -0.00080 0.00000 -0.00432 -0.00432 2.06344 R4 2.05625 -0.00067 0.00000 -0.00072 -0.00072 2.05553 R5 2.08213 -0.00031 0.00000 -0.00123 -0.00123 2.08091 R6 4.17227 -0.00218 0.00000 -0.22135 -0.22226 3.95001 R7 2.79796 0.00239 0.00000 -0.00760 -0.00788 2.79008 R8 2.07143 0.00035 0.00000 -0.00076 -0.00076 2.07067 R9 3.88100 0.00279 0.00000 0.11388 0.11403 3.99503 R10 2.08144 0.00006 0.00000 0.00456 0.00456 2.08600 R11 2.05831 -0.00072 0.00000 -0.00206 -0.00206 2.05625 R12 2.01762 0.00043 0.00000 -0.00231 -0.00231 2.01531 R13 2.05257 0.00084 0.00000 -0.00610 -0.00610 2.04647 R14 2.56995 0.00280 0.00000 -0.00208 -0.00246 2.56749 R15 2.02629 -0.00108 0.00000 -0.00772 -0.00772 2.01857 R16 2.02837 -0.00017 0.00000 -0.00320 -0.00320 2.02517 A1 1.95840 -0.00019 0.00000 0.01031 0.00953 1.96793 A2 1.83392 0.00109 0.00000 0.00316 0.00284 1.83676 A3 2.01164 -0.00113 0.00000 -0.00724 -0.00646 2.00519 A4 1.90830 -0.00101 0.00000 -0.00082 -0.00005 1.90825 A5 1.90694 0.00077 0.00000 -0.00940 -0.00974 1.89720 A6 1.83719 0.00048 0.00000 0.00447 0.00440 1.84159 A7 1.84625 0.00046 0.00000 0.01197 0.00990 1.85614 A8 1.69833 0.00223 0.00000 0.08574 0.08422 1.78255 A9 1.54381 0.00214 0.00000 0.02199 0.02206 1.56587 A10 1.93047 0.00041 0.00000 0.01751 0.01943 1.94990 A11 2.03035 0.00168 0.00000 -0.00273 -0.00516 2.02520 A12 1.98083 -0.00114 0.00000 -0.01968 -0.01967 1.96116 A13 2.00043 0.00013 0.00000 0.01128 0.00864 2.00906 A14 1.89607 -0.00039 0.00000 -0.01666 -0.01703 1.87903 A15 1.95529 -0.00075 0.00000 0.00066 0.00176 1.95705 A16 1.72294 -0.00017 0.00000 -0.03219 -0.03106 1.69187 A17 2.01924 0.00067 0.00000 0.02032 0.02055 2.03979 A18 1.84332 0.00056 0.00000 0.00875 0.00864 1.85196 A19 1.65972 0.00201 0.00000 -0.02247 -0.02284 1.63687 A20 1.35244 0.00161 0.00000 0.04887 0.05100 1.40344 A21 2.02871 -0.00272 0.00000 -0.02268 -0.02545 2.00325 A22 2.00834 0.00046 0.00000 0.00253 0.00266 2.01100 A23 2.10682 -0.00001 0.00000 -0.00282 -0.00201 2.10482 A24 2.09336 -0.00069 0.00000 0.00179 0.00100 2.09437 A25 1.75992 0.00195 0.00000 0.07702 0.07373 1.83365 A26 1.54790 -0.00114 0.00000 -0.00316 -0.00116 1.54674 A27 1.72573 -0.00207 0.00000 -0.07342 -0.07302 1.65271 A28 2.09404 -0.00055 0.00000 -0.00173 -0.00227 2.09176 A29 2.08467 0.00114 0.00000 -0.00033 0.00130 2.08597 A30 2.04423 -0.00020 0.00000 0.00105 0.00022 2.04446 D1 2.94984 0.00127 0.00000 0.03236 0.03188 2.98172 D2 1.37107 -0.00166 0.00000 -0.01654 -0.01799 1.35308 D3 -1.26146 0.00062 0.00000 0.03879 0.03872 -1.22273 D4 -2.84023 -0.00231 0.00000 -0.01012 -0.01115 -2.85138 D5 0.75223 0.00132 0.00000 0.04253 0.04256 0.79479 D6 -0.82654 -0.00161 0.00000 -0.00638 -0.00731 -0.83385 D7 -0.52145 0.00152 0.00000 -0.01959 -0.02019 -0.54164 D8 1.38612 0.00114 0.00000 -0.06294 -0.06358 1.32255 D9 -2.86745 0.00116 0.00000 -0.06215 -0.06252 -2.92997 D10 -2.54897 0.00092 0.00000 -0.02906 -0.02937 -2.57834 D11 -0.64139 0.00055 0.00000 -0.07241 -0.07276 -0.71415 D12 1.38823 0.00057 0.00000 -0.07162 -0.07170 1.31652 D13 1.73202 0.00048 0.00000 -0.02881 -0.02927 1.70274 D14 -2.64360 0.00010 0.00000 -0.07215 -0.07266 -2.71626 D15 -0.61398 0.00013 0.00000 -0.07136 -0.07161 -0.68558 D16 -1.29806 0.00009 0.00000 0.11715 0.11873 -1.17933 D17 2.88551 0.00072 0.00000 0.11301 0.11341 2.99892 D18 0.83895 0.00122 0.00000 0.11648 0.11586 0.95481 D19 3.14006 -0.00066 0.00000 0.10164 0.10205 -3.04108 D20 1.04044 -0.00002 0.00000 0.09749 0.09673 1.13717 D21 -1.00612 0.00048 0.00000 0.10097 0.09918 -0.90694 D22 -2.79431 -0.00002 0.00000 0.09051 0.08958 -2.70473 D23 1.47816 0.00049 0.00000 0.12420 0.12393 1.60209 D24 -0.47807 -0.00032 0.00000 0.12537 0.12496 -0.35311 D25 -0.50098 0.00031 0.00000 0.07662 0.07524 -0.42574 D26 -2.51170 0.00081 0.00000 0.11032 0.10960 -2.40210 D27 1.81526 0.00001 0.00000 0.11149 0.11063 1.92588 D28 2.64833 -0.00048 0.00000 0.02374 0.02293 2.67126 D29 -1.63507 -0.00043 0.00000 0.03073 0.02951 -1.60556 D30 0.41441 -0.00051 0.00000 0.05410 0.05205 0.46645 D31 -1.36523 0.00063 0.00000 0.02719 0.02695 -1.33829 D32 0.63456 0.00068 0.00000 0.03418 0.03352 0.66808 D33 2.68403 0.00060 0.00000 0.05755 0.05606 2.74009 D34 0.40626 -0.00003 0.00000 -0.11024 -0.11205 0.29420 D35 2.06067 -0.00036 0.00000 -0.06857 -0.06963 1.99103 D36 -1.45716 0.00078 0.00000 -0.07138 -0.07182 -1.52898 D37 -1.58472 -0.00049 0.00000 -0.05643 -0.05740 -1.64212 D38 0.06969 -0.00082 0.00000 -0.01475 -0.01498 0.05471 D39 2.83505 0.00032 0.00000 -0.01757 -0.01717 2.81788 D40 1.98223 0.00007 0.00000 -0.06109 -0.06256 1.91967 D41 -2.64655 -0.00025 0.00000 -0.01942 -0.02014 -2.66669 D42 0.11881 0.00088 0.00000 -0.02223 -0.02233 0.09648 Item Value Threshold Converged? Maximum Force 0.002797 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.267571 0.001800 NO RMS Displacement 0.077408 0.001200 NO Predicted change in Energy=-1.478487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076279 -1.033844 0.271024 2 6 0 0.418268 -1.092521 0.001215 3 6 0 -0.738265 1.485901 0.360066 4 6 0 -1.662789 0.372811 0.066506 5 1 0 -1.525142 -1.720914 -0.449221 6 1 0 -1.379482 -1.399235 1.249663 7 1 0 -1.741505 0.548031 -1.020516 8 1 0 -2.673879 0.456517 0.459821 9 1 0 -1.277744 2.401091 0.628499 10 1 0 0.754857 -2.086197 0.335710 11 6 0 0.834748 1.055414 1.705294 12 1 0 1.482629 1.796881 1.295649 13 1 0 0.095050 1.424506 2.404857 14 6 0 1.212247 -0.249251 1.741230 15 1 0 2.185486 -0.530631 1.402643 16 1 0 0.710460 -0.926046 2.403531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519839 0.000000 3 C 2.543874 2.848614 0.000000 4 C 1.537693 2.546028 1.476445 0.000000 5 H 1.091924 2.091558 3.399674 2.160696 0.000000 6 H 1.087739 2.210113 3.086511 2.149481 1.735195 7 H 2.147773 2.898269 1.947331 1.103864 2.349746 8 H 2.192976 3.488726 2.194580 1.088120 2.624340 9 H 3.459357 3.933861 1.095749 2.139629 4.267741 10 H 2.112981 1.101168 3.871678 3.458931 2.438840 11 C 3.173980 2.773259 2.114078 3.064190 4.233086 12 H 3.951059 3.340219 2.429896 3.665027 4.946326 13 H 3.459586 3.495338 2.208926 3.108689 4.545817 14 C 2.830979 2.090254 2.953449 3.384892 3.802258 15 H 3.488967 2.324388 3.701579 4.172612 4.314502 16 H 2.784177 2.425740 3.477362 3.575056 3.710516 6 7 8 9 10 6 H 0.000000 7 H 3.012743 0.000000 8 H 2.396482 1.751883 0.000000 9 H 3.852099 2.523521 2.399794 0.000000 10 H 2.421287 3.874316 4.270483 4.934870 0.000000 11 C 3.337022 3.784780 3.770987 2.726345 3.428099 12 H 4.290565 4.161645 4.446542 2.903415 4.065639 13 H 3.388544 3.984260 3.519537 2.448210 4.128165 14 C 2.877701 4.121596 4.152360 3.802964 2.357767 15 H 3.672447 4.738825 5.047454 4.603070 2.367452 16 H 2.433758 4.461965 4.140439 4.263043 2.371457 11 12 13 14 15 11 C 0.000000 12 H 1.066458 0.000000 13 H 1.082945 1.815043 0.000000 14 C 1.358657 2.111469 2.118960 0.000000 15 H 2.105144 2.433673 3.032642 1.068181 0.000000 16 H 2.104559 3.039404 2.429779 1.071674 1.825878 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074444 -0.974139 0.288607 2 6 0 0.045412 -1.349896 -0.667761 3 6 0 -0.522342 1.424065 -0.355674 4 6 0 -1.556265 0.473967 0.100623 5 1 0 -1.891871 -1.660062 0.057047 6 1 0 -0.850348 -1.133299 1.341045 7 1 0 -2.177281 0.504543 -0.811475 8 1 0 -2.199602 0.800904 0.915015 9 1 0 -0.759233 2.452904 -0.062350 10 1 0 0.419480 -2.331265 -0.336764 11 6 0 1.477884 0.901752 0.086606 12 1 0 1.876655 1.442625 -0.741507 13 1 0 1.249768 1.498668 0.960919 14 6 0 1.703148 -0.431976 0.214562 15 1 0 2.325904 -0.936156 -0.491829 16 1 0 1.566166 -0.901496 1.168120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955556 3.3656839 2.1981824 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 222.3551822923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 -0.004051 0.004085 -0.026259 Ang= -3.08 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=4723770. 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) = -231.389866312 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343754 -0.002555942 0.002176066 2 6 0.002635739 0.001231945 0.001180064 3 6 0.002004269 -0.002681297 0.008871116 4 6 -0.001836988 0.002724655 -0.006341760 5 1 0.000039380 0.001395024 -0.000830311 6 1 -0.000619560 -0.000745244 0.000608358 7 1 -0.001744611 -0.001837162 -0.000551146 8 1 0.001301297 0.000416861 0.001824118 9 1 -0.000809031 0.000795994 -0.003146976 10 1 -0.001760047 -0.001062432 -0.002548067 11 6 0.000761102 0.006695587 -0.000753691 12 1 0.001260426 0.000943583 0.000025403 13 1 -0.001836434 0.000196734 -0.001184629 14 6 -0.001669996 -0.005444514 -0.002188835 15 1 0.002265114 0.000704554 0.000813953 16 1 0.000353094 -0.000778346 0.002046336 ------------------------------------------------------------------- Cartesian Forces: Max 0.008871116 RMS 0.002506824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006264098 RMS 0.001229118 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09408 -0.00159 0.00399 0.01060 0.01171 Eigenvalues --- 0.01694 0.01812 0.02328 0.02959 0.03750 Eigenvalues --- 0.04023 0.04199 0.04410 0.04584 0.04809 Eigenvalues --- 0.05115 0.06247 0.06580 0.09116 0.09678 Eigenvalues --- 0.09842 0.10073 0.11000 0.11254 0.12102 Eigenvalues --- 0.14216 0.15050 0.21351 0.28735 0.28826 Eigenvalues --- 0.29086 0.29359 0.29370 0.29499 0.29871 Eigenvalues --- 0.29950 0.29993 0.30670 0.31109 0.33218 Eigenvalues --- 0.35457 0.85629 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D39 A8 1 -0.67324 -0.53564 0.16986 -0.12597 0.12431 D41 D33 D31 D24 D32 1 0.12091 0.11032 0.10729 -0.10543 0.09836 RFO step: Lambda0=1.208397359D-04 Lambda=-1.68342927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09624218 RMS(Int)= 0.00518016 Iteration 2 RMS(Cart)= 0.00624837 RMS(Int)= 0.00115165 Iteration 3 RMS(Cart)= 0.00001280 RMS(Int)= 0.00115157 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87208 0.00194 0.00000 -0.00739 -0.00628 2.86580 R2 2.90582 0.00126 0.00000 0.00505 0.00508 2.91090 R3 2.06344 -0.00035 0.00000 0.00261 0.00261 2.06604 R4 2.05553 0.00097 0.00000 -0.00008 -0.00008 2.05545 R5 2.08091 -0.00035 0.00000 0.00115 0.00115 2.08206 R6 3.95001 0.00186 0.00000 0.13570 0.13495 4.08496 R7 2.79008 0.00093 0.00000 0.01644 0.01584 2.80592 R8 2.07067 0.00029 0.00000 0.00291 0.00291 2.07358 R9 3.99503 -0.00180 0.00000 -0.05067 -0.05040 3.94463 R10 2.08600 0.00038 0.00000 -0.00546 -0.00546 2.08054 R11 2.05625 -0.00052 0.00000 0.00057 0.00057 2.05682 R12 2.01531 0.00141 0.00000 0.00162 0.00162 2.01693 R13 2.04647 0.00056 0.00000 0.00343 0.00343 2.04990 R14 2.56749 0.00626 0.00000 -0.00456 -0.00440 2.56309 R15 2.01857 0.00162 0.00000 0.00241 0.00241 2.02098 R16 2.02517 0.00159 0.00000 0.00110 0.00110 2.02627 A1 1.96793 -0.00068 0.00000 0.00861 0.00621 1.97414 A2 1.83676 0.00080 0.00000 -0.01068 -0.01049 1.82627 A3 2.00519 -0.00001 0.00000 -0.00338 -0.00220 2.00299 A4 1.90825 -0.00168 0.00000 -0.00594 -0.00463 1.90362 A5 1.89720 0.00127 0.00000 0.00927 0.00936 1.90656 A6 1.84159 0.00019 0.00000 0.00037 0.00008 1.84167 A7 1.85614 -0.00106 0.00000 -0.00203 -0.00145 1.85469 A8 1.78255 0.00050 0.00000 -0.03638 -0.03802 1.74453 A9 1.56587 0.00187 0.00000 0.02542 0.02658 1.59245 A10 1.94990 -0.00173 0.00000 -0.02584 -0.02446 1.92544 A11 2.02520 0.00255 0.00000 -0.00850 -0.01292 2.01227 A12 1.96116 0.00092 0.00000 -0.02506 -0.02564 1.93552 A13 2.00906 -0.00082 0.00000 0.00990 0.00532 2.01438 A14 1.87903 -0.00133 0.00000 0.01571 0.01554 1.89457 A15 1.95705 0.00085 0.00000 -0.01656 -0.01463 1.94241 A16 1.69187 0.00206 0.00000 0.02613 0.02739 1.71926 A17 2.03979 -0.00070 0.00000 -0.01886 -0.01777 2.02202 A18 1.85196 0.00006 0.00000 -0.00715 -0.00743 1.84453 A19 1.63687 0.00126 0.00000 0.03405 0.03406 1.67093 A20 1.40344 -0.00094 0.00000 -0.03187 -0.03026 1.37318 A21 2.00325 -0.00121 0.00000 -0.01259 -0.01486 1.98839 A22 2.01100 -0.00006 0.00000 0.00805 0.00823 2.01924 A23 2.10482 -0.00002 0.00000 -0.00345 -0.00196 2.10286 A24 2.09437 0.00044 0.00000 -0.00023 -0.00182 2.09255 A25 1.83365 -0.00075 0.00000 -0.02259 -0.02505 1.80861 A26 1.54674 0.00139 0.00000 -0.03528 -0.03340 1.51334 A27 1.65271 0.00065 0.00000 0.02252 0.02274 1.67545 A28 2.09176 -0.00091 0.00000 0.00470 0.00421 2.09597 A29 2.08597 0.00037 0.00000 0.00877 0.00881 2.09478 A30 2.04446 0.00007 0.00000 -0.00061 -0.00071 2.04374 D1 2.98172 0.00253 0.00000 -0.04945 -0.05021 2.93152 D2 1.35308 0.00063 0.00000 -0.06498 -0.06653 1.28655 D3 -1.22273 0.00063 0.00000 -0.05872 -0.05908 -1.28182 D4 -2.85138 -0.00127 0.00000 -0.07425 -0.07541 -2.92679 D5 0.79479 0.00136 0.00000 -0.06692 -0.06682 0.72798 D6 -0.83385 -0.00053 0.00000 -0.08245 -0.08314 -0.91699 D7 -0.54164 -0.00067 0.00000 0.14757 0.14695 -0.39469 D8 1.32255 0.00064 0.00000 0.19288 0.19221 1.51475 D9 -2.92997 0.00037 0.00000 0.18458 0.18439 -2.74558 D10 -2.57834 -0.00017 0.00000 0.15947 0.15922 -2.41911 D11 -0.71415 0.00114 0.00000 0.20478 0.20448 -0.50967 D12 1.31652 0.00087 0.00000 0.19649 0.19666 1.51318 D13 1.70274 -0.00019 0.00000 0.15717 0.15655 1.85929 D14 -2.71626 0.00112 0.00000 0.20248 0.20181 -2.51445 D15 -0.68558 0.00085 0.00000 0.19419 0.19398 -0.49160 D16 -1.17933 -0.00066 0.00000 -0.10122 -0.10037 -1.27969 D17 2.99892 -0.00003 0.00000 -0.09263 -0.09306 2.90587 D18 0.95481 -0.00022 0.00000 -0.08954 -0.08957 0.86524 D19 -3.04108 -0.00002 0.00000 -0.10265 -0.10181 3.14030 D20 1.13717 0.00062 0.00000 -0.09406 -0.09450 1.04268 D21 -0.90694 0.00042 0.00000 -0.09097 -0.09101 -0.99795 D22 -2.70473 -0.00170 0.00000 -0.09428 -0.09490 -2.79963 D23 1.60209 -0.00105 0.00000 -0.13040 -0.13076 1.47133 D24 -0.35311 -0.00211 0.00000 -0.13127 -0.13206 -0.48516 D25 -0.42574 0.00035 0.00000 -0.16429 -0.16497 -0.59071 D26 -2.40210 0.00099 0.00000 -0.20041 -0.20083 -2.60293 D27 1.92588 -0.00007 0.00000 -0.20128 -0.20213 1.72376 D28 2.67126 -0.00026 0.00000 0.01424 0.01302 2.68428 D29 -1.60556 -0.00051 0.00000 0.01729 0.01561 -1.58995 D30 0.46645 -0.00050 0.00000 0.00245 0.00056 0.46701 D31 -1.33829 0.00055 0.00000 -0.05651 -0.05683 -1.39512 D32 0.66808 0.00030 0.00000 -0.05346 -0.05425 0.61384 D33 2.74009 0.00031 0.00000 -0.06830 -0.06930 2.67080 D34 0.29420 0.00055 0.00000 0.09253 0.09066 0.38487 D35 1.99103 0.00144 0.00000 0.03786 0.03686 2.02789 D36 -1.52898 0.00009 0.00000 0.07600 0.07566 -1.45332 D37 -1.64212 -0.00017 0.00000 0.05867 0.05762 -1.58451 D38 0.05471 0.00072 0.00000 0.00400 0.00382 0.05852 D39 2.81788 -0.00063 0.00000 0.04214 0.04261 2.86050 D40 1.91967 -0.00114 0.00000 0.04479 0.04331 1.96298 D41 -2.66669 -0.00025 0.00000 -0.00988 -0.01049 -2.67718 D42 0.09648 -0.00160 0.00000 0.02826 0.02831 0.12480 Item Value Threshold Converged? Maximum Force 0.006264 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.402730 0.001800 NO RMS Displacement 0.096852 0.001200 NO Predicted change in Energy=-1.226559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052075 -1.058855 0.217939 2 6 0 0.442272 -1.093055 -0.038135 3 6 0 -0.688465 1.470576 0.320437 4 6 0 -1.650129 0.357259 0.119330 5 1 0 -1.481722 -1.683690 -0.569650 6 1 0 -1.364389 -1.515366 1.154496 7 1 0 -1.910698 0.555024 -0.931927 8 1 0 -2.584325 0.431189 0.672936 9 1 0 -1.222635 2.393358 0.579630 10 1 0 0.785614 -2.093154 0.271429 11 6 0 0.844585 1.089407 1.684892 12 1 0 1.541804 1.774379 1.256105 13 1 0 0.090118 1.527903 2.329258 14 6 0 1.157646 -0.224579 1.807617 15 1 0 2.127951 -0.573381 1.523745 16 1 0 0.583108 -0.854503 2.457870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516514 0.000000 3 C 2.557487 2.824773 0.000000 4 C 1.540381 2.550755 1.484829 0.000000 5 H 1.093303 2.081613 3.372077 2.160678 0.000000 6 H 1.087695 2.205615 3.173071 2.158690 1.736311 7 H 2.159637 3.008571 1.974969 1.100976 2.308053 8 H 2.185187 3.462547 2.190631 1.088424 2.689324 9 H 3.475296 3.912624 1.097290 2.130804 4.243853 10 H 2.109440 1.101777 3.856874 3.458396 2.452731 11 C 3.219363 2.809594 2.087407 3.034901 4.264356 12 H 3.979097 3.332597 2.437595 3.672727 4.943008 13 H 3.528964 3.549364 2.155189 3.046744 4.603116 14 C 2.847097 2.161668 2.914340 3.327529 3.840139 15 H 3.471798 2.356065 3.682106 4.136709 4.317966 16 H 2.780805 2.511331 3.404631 3.453185 3.757253 6 7 8 9 10 6 H 0.000000 7 H 2.989670 0.000000 8 H 2.347173 1.744905 0.000000 9 H 3.953313 2.477439 2.390190 0.000000 10 H 2.395027 3.966234 4.229657 4.925123 0.000000 11 C 3.456259 3.837302 3.635206 2.682404 3.482822 12 H 4.390752 4.265452 4.378262 2.912538 4.061923 13 H 3.571714 3.947794 3.331490 2.352345 4.222609 14 C 2.907466 4.186599 3.964830 3.745301 2.447418 15 H 3.635948 4.859455 4.892707 4.573764 2.383248 16 H 2.434803 4.438080 3.856374 4.163783 2.521069 11 12 13 14 15 11 C 0.000000 12 H 1.067314 0.000000 13 H 1.084761 1.822032 0.000000 14 C 1.356329 2.108927 2.117290 0.000000 15 H 2.106623 2.434579 3.035953 1.069457 0.000000 16 H 2.108234 3.045383 2.436275 1.072253 1.827063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173840 -0.904257 0.256761 2 6 0 -0.089776 -1.358962 -0.701292 3 6 0 -0.379881 1.435171 -0.404637 4 6 0 -1.473034 0.603659 0.159563 5 1 0 -2.062486 -1.464939 -0.045321 6 1 0 -1.002422 -1.169247 1.297664 7 1 0 -2.222630 0.761773 -0.631166 8 1 0 -1.928355 0.976083 1.075341 9 1 0 -0.518350 2.487218 -0.125229 10 1 0 0.186564 -2.379862 -0.392567 11 6 0 1.553919 0.792845 0.048248 12 1 0 2.013860 1.223358 -0.813304 13 1 0 1.358903 1.475889 0.868082 14 6 0 1.649579 -0.539016 0.286202 15 1 0 2.233014 -1.158823 -0.361240 16 1 0 1.420095 -0.928095 1.258664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5312160 3.3719350 2.2123653 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 222.0650432500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999045 0.002748 -0.001123 0.043593 Ang= 5.01 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=4723759. 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) = -231.390760938 A.U. after 16 cycles NFock= 16 Conv=0.52D-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 -0.000388075 -0.001061215 0.001060622 2 6 0.001263014 0.000540604 -0.000051407 3 6 0.000326421 -0.001482743 0.002633783 4 6 -0.000727030 0.001458960 -0.002028685 5 1 0.000465427 0.000636395 -0.000282484 6 1 -0.000470529 -0.000370841 0.000214631 7 1 -0.000928694 -0.000562300 -0.000357622 8 1 0.000653176 0.000253643 0.000561210 9 1 -0.000340819 0.000291402 -0.000987469 10 1 -0.000935859 -0.000454630 -0.000718504 11 6 0.000864854 0.002771169 -0.000627111 12 1 0.000357955 0.000642610 0.000011066 13 1 -0.000706264 0.000124272 -0.000484111 14 6 -0.000305897 -0.002197385 0.000487841 15 1 0.001100024 0.000341884 0.000011871 16 1 -0.000227705 -0.000931825 0.000556368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771169 RMS 0.000958813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011366 RMS 0.000545909 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09422 0.00058 0.00397 0.01069 0.01157 Eigenvalues --- 0.01721 0.01815 0.02307 0.02952 0.03714 Eigenvalues --- 0.04077 0.04195 0.04398 0.04591 0.04899 Eigenvalues --- 0.05111 0.06247 0.06616 0.09111 0.09662 Eigenvalues --- 0.09823 0.10078 0.11002 0.11231 0.12115 Eigenvalues --- 0.14208 0.15420 0.21948 0.28742 0.28818 Eigenvalues --- 0.29087 0.29363 0.29375 0.29499 0.29871 Eigenvalues --- 0.29968 0.30080 0.30683 0.31151 0.33269 Eigenvalues --- 0.35485 0.85607 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D39 1 -0.67203 -0.53894 0.17643 0.13032 -0.12396 D41 D33 D24 D31 D32 1 0.12103 0.10608 -0.10445 0.10287 0.09493 RFO step: Lambda0=7.033531484D-06 Lambda=-3.81951285D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04159659 RMS(Int)= 0.00118909 Iteration 2 RMS(Cart)= 0.00132090 RMS(Int)= 0.00018334 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00018333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86580 0.00092 0.00000 -0.00016 -0.00006 2.86574 R2 2.91090 0.00065 0.00000 0.00340 0.00334 2.91423 R3 2.06604 -0.00034 0.00000 0.00044 0.00044 2.06649 R4 2.05545 0.00048 0.00000 0.00048 0.00048 2.05593 R5 2.08206 -0.00008 0.00000 0.00142 0.00142 2.08348 R6 4.08496 0.00085 0.00000 0.05453 0.05447 4.13943 R7 2.80592 -0.00011 0.00000 0.00388 0.00377 2.80969 R8 2.07358 0.00018 0.00000 0.00209 0.00209 2.07566 R9 3.94463 -0.00017 0.00000 -0.01577 -0.01571 3.92892 R10 2.08054 0.00046 0.00000 -0.00187 -0.00187 2.07867 R11 2.05682 -0.00026 0.00000 0.00002 0.00002 2.05684 R12 2.01693 0.00064 0.00000 0.00081 0.00081 2.01774 R13 2.04990 0.00025 0.00000 0.00118 0.00118 2.05108 R14 2.56309 0.00301 0.00000 -0.00145 -0.00136 2.56173 R15 2.02098 0.00088 0.00000 0.00201 0.00201 2.02300 R16 2.02627 0.00101 0.00000 0.00191 0.00191 2.02818 A1 1.97414 -0.00022 0.00000 0.00407 0.00347 1.97762 A2 1.82627 0.00004 0.00000 -0.01570 -0.01562 1.81066 A3 2.00299 0.00011 0.00000 0.00505 0.00525 2.00824 A4 1.90362 -0.00054 0.00000 -0.00263 -0.00241 1.90121 A5 1.90656 0.00045 0.00000 0.00655 0.00659 1.91314 A6 1.84167 0.00010 0.00000 0.00089 0.00084 1.84251 A7 1.85469 -0.00048 0.00000 -0.00887 -0.00879 1.84591 A8 1.74453 0.00043 0.00000 -0.00438 -0.00455 1.73998 A9 1.59245 0.00050 0.00000 0.01193 0.01207 1.60452 A10 1.92544 -0.00074 0.00000 -0.01274 -0.01265 1.91279 A11 2.01227 0.00136 0.00000 -0.00622 -0.00704 2.00523 A12 1.93552 0.00017 0.00000 -0.01302 -0.01317 1.92234 A13 2.01438 -0.00053 0.00000 -0.00303 -0.00395 2.01043 A14 1.89457 -0.00033 0.00000 0.01068 0.01071 1.90528 A15 1.94241 0.00042 0.00000 -0.00536 -0.00515 1.93727 A16 1.71926 0.00076 0.00000 0.01996 0.02021 1.73947 A17 2.02202 -0.00020 0.00000 -0.01169 -0.01156 2.01047 A18 1.84453 -0.00007 0.00000 -0.00539 -0.00540 1.83913 A19 1.67093 0.00044 0.00000 0.01241 0.01239 1.68333 A20 1.37318 -0.00040 0.00000 -0.01920 -0.01908 1.35410 A21 1.98839 -0.00052 0.00000 -0.00233 -0.00257 1.98582 A22 2.01924 -0.00016 0.00000 0.00262 0.00266 2.02190 A23 2.10286 0.00020 0.00000 0.00251 0.00267 2.10553 A24 2.09255 0.00012 0.00000 -0.00211 -0.00234 2.09021 A25 1.80861 -0.00061 0.00000 -0.01159 -0.01177 1.79683 A26 1.51334 0.00063 0.00000 0.00131 0.00145 1.51479 A27 1.67545 0.00006 0.00000 -0.00959 -0.00955 1.66590 A28 2.09597 -0.00044 0.00000 -0.00303 -0.00302 2.09295 A29 2.09478 0.00042 0.00000 0.00728 0.00713 2.10191 A30 2.04374 -0.00001 0.00000 0.00235 0.00229 2.04603 D1 2.93152 0.00098 0.00000 -0.02521 -0.02531 2.90621 D2 1.28655 0.00042 0.00000 -0.03477 -0.03499 1.25155 D3 -1.28182 0.00024 0.00000 -0.03609 -0.03614 -1.31796 D4 -2.92679 -0.00032 0.00000 -0.04565 -0.04582 -2.97261 D5 0.72798 0.00045 0.00000 -0.04239 -0.04237 0.68561 D6 -0.91699 -0.00011 0.00000 -0.05194 -0.05205 -0.96904 D7 -0.39469 -0.00028 0.00000 0.06939 0.06928 -0.32541 D8 1.51475 0.00016 0.00000 0.09888 0.09876 1.61351 D9 -2.74558 0.00011 0.00000 0.09571 0.09567 -2.64991 D10 -2.41911 0.00014 0.00000 0.08810 0.08808 -2.33103 D11 -0.50967 0.00058 0.00000 0.11760 0.11756 -0.39211 D12 1.51318 0.00053 0.00000 0.11442 0.11447 1.62765 D13 1.85929 0.00007 0.00000 0.08492 0.08482 1.94411 D14 -2.51445 0.00051 0.00000 0.11441 0.11430 -2.40015 D15 -0.49160 0.00046 0.00000 0.11124 0.11121 -0.38039 D16 -1.27969 -0.00021 0.00000 -0.01986 -0.01975 -1.29945 D17 2.90587 0.00014 0.00000 -0.01619 -0.01614 2.88972 D18 0.86524 0.00009 0.00000 -0.01878 -0.01869 0.84656 D19 3.14030 0.00015 0.00000 -0.01276 -0.01272 3.12758 D20 1.04268 0.00050 0.00000 -0.00910 -0.00911 1.03356 D21 -0.99795 0.00046 0.00000 -0.01168 -0.01166 -1.00961 D22 -2.79963 -0.00053 0.00000 -0.04327 -0.04337 -2.84300 D23 1.47133 -0.00039 0.00000 -0.06652 -0.06659 1.40475 D24 -0.48516 -0.00067 0.00000 -0.06769 -0.06778 -0.55294 D25 -0.59071 0.00017 0.00000 -0.07718 -0.07727 -0.66798 D26 -2.60293 0.00031 0.00000 -0.10044 -0.10049 -2.70342 D27 1.72376 0.00003 0.00000 -0.10161 -0.10168 1.62208 D28 2.68428 0.00010 0.00000 0.03205 0.03190 2.71618 D29 -1.58995 -0.00015 0.00000 0.03223 0.03199 -1.55795 D30 0.46701 -0.00018 0.00000 0.02230 0.02203 0.48904 D31 -1.39512 0.00034 0.00000 -0.00188 -0.00189 -1.39701 D32 0.61384 0.00009 0.00000 -0.00170 -0.00179 0.61205 D33 2.67080 0.00006 0.00000 -0.01163 -0.01176 2.65904 D34 0.38487 0.00022 0.00000 0.01406 0.01387 0.39873 D35 2.02789 0.00047 0.00000 0.00781 0.00774 2.03564 D36 -1.45332 0.00038 0.00000 0.03054 0.03054 -1.42277 D37 -1.58451 -0.00010 0.00000 -0.00286 -0.00300 -1.58751 D38 0.05852 0.00016 0.00000 -0.00911 -0.00912 0.04940 D39 2.86050 0.00006 0.00000 0.01362 0.01368 2.87417 D40 1.96298 -0.00052 0.00000 -0.01199 -0.01216 1.95082 D41 -2.67718 -0.00027 0.00000 -0.01824 -0.01828 -2.69546 D42 0.12480 -0.00036 0.00000 0.00449 0.00452 0.12932 Item Value Threshold Converged? Maximum Force 0.003011 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.177211 0.001800 NO RMS Displacement 0.041688 0.001200 NO Predicted change in Energy=-2.163235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046840 -1.067449 0.197588 2 6 0 0.449753 -1.098652 -0.045236 3 6 0 -0.663954 1.459291 0.295650 4 6 0 -1.644884 0.352849 0.140060 5 1 0 -1.456113 -1.658383 -0.626498 6 1 0 -1.376779 -1.566118 1.106490 7 1 0 -1.992748 0.557009 -0.883307 8 1 0 -2.531620 0.428321 0.766712 9 1 0 -1.193411 2.388460 0.546229 10 1 0 0.782240 -2.103752 0.262660 11 6 0 0.847099 1.101179 1.678076 12 1 0 1.558772 1.775547 1.255201 13 1 0 0.072963 1.552828 2.290276 14 6 0 1.146647 -0.211863 1.832582 15 1 0 2.120418 -0.571696 1.571223 16 1 0 0.547118 -0.835054 2.468266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516485 0.000000 3 C 2.557466 2.810626 0.000000 4 C 1.542146 2.555131 1.486824 0.000000 5 H 1.093538 2.069659 3.346306 2.160625 0.000000 6 H 1.087949 2.209347 3.212270 2.165248 1.737254 7 H 2.168395 3.067472 1.992422 1.099986 2.293881 8 H 2.183072 3.446664 2.184714 1.088434 2.729850 9 H 3.476542 3.899970 1.098394 2.124268 4.221521 10 H 2.103257 1.102530 3.845495 3.455553 2.449322 11 C 3.237561 2.822579 2.079093 3.022495 4.269782 12 H 3.998798 3.343962 2.441570 3.678454 4.941882 13 H 3.535415 3.553440 2.128457 3.002396 4.599731 14 C 2.866464 2.190492 2.903995 3.313031 3.861846 15 H 3.487717 2.383641 3.674877 4.132858 4.336179 16 H 2.784006 2.529162 3.383929 3.411236 3.777350 6 7 8 9 10 6 H 0.000000 7 H 2.974285 0.000000 8 H 2.329569 1.740548 0.000000 9 H 3.998275 2.456975 2.383603 0.000000 10 H 2.379592 4.011663 4.200848 4.915645 0.000000 11 C 3.519492 3.862840 3.563575 2.664930 3.504168 12 H 4.450427 4.321035 4.334160 2.907372 4.078860 13 H 3.637434 3.915411 3.220189 2.311641 4.240858 14 C 2.954470 4.221730 3.882726 3.727231 2.485295 15 H 3.665411 4.921059 4.825840 4.560109 2.418730 16 H 2.467848 4.429650 3.737651 4.136993 2.555303 11 12 13 14 15 11 C 0.000000 12 H 1.067742 0.000000 13 H 1.085385 1.824448 0.000000 14 C 1.355611 2.110216 2.115754 0.000000 15 H 2.105058 2.434105 3.036892 1.070523 0.000000 16 H 2.112674 3.051263 2.441001 1.073264 1.830114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214219 -0.873464 0.243569 2 6 0 -0.139078 -1.360232 -0.708721 3 6 0 -0.329577 1.429945 -0.429001 4 6 0 -1.438482 0.651079 0.182836 5 1 0 -2.118753 -1.379306 -0.105383 6 1 0 -1.087490 -1.183020 1.278822 7 1 0 -2.238456 0.869891 -0.539751 8 1 0 -1.799707 1.030462 1.136919 9 1 0 -0.430798 2.489702 -0.158560 10 1 0 0.092146 -2.392223 -0.397110 11 6 0 1.578937 0.750790 0.038916 12 1 0 2.063981 1.152838 -0.823152 13 1 0 1.378638 1.454601 0.840535 14 6 0 1.636121 -0.576689 0.307638 15 1 0 2.209217 -1.224856 -0.322807 16 1 0 1.369013 -0.946667 1.279062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200766 3.3608682 2.2150271 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 221.8966604726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.000723 -0.000333 0.016166 Ang= 1.85 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=4723816. 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) = -231.391007758 A.U. after 15 cycles NFock= 15 Conv=0.98D-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 -0.000209614 -0.000139028 -0.000260734 2 6 0.000246501 -0.000680098 0.000116405 3 6 -0.000387312 0.000533819 -0.000207082 4 6 -0.000382515 0.000047295 -0.000070503 5 1 0.000108132 0.000029818 -0.000161671 6 1 -0.000085806 0.000096540 0.000068535 7 1 -0.000081646 -0.000260710 0.000060935 8 1 0.000150260 -0.000003323 0.000285634 9 1 0.000251418 0.000231644 -0.000206850 10 1 0.000072906 -0.000074848 -0.000380068 11 6 -0.000165671 0.000762729 0.000224249 12 1 0.000054010 0.000239547 -0.000079086 13 1 -0.000143917 0.000299507 0.000140667 14 6 0.000471793 -0.000612733 0.000608100 15 1 0.000095359 -0.000191536 -0.000046475 16 1 0.000006102 -0.000278623 -0.000092054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762729 RMS 0.000281930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524856 RMS 0.000239395 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09443 0.00033 0.00350 0.01068 0.01243 Eigenvalues --- 0.01710 0.01819 0.02288 0.02956 0.03689 Eigenvalues --- 0.04054 0.04193 0.04387 0.04570 0.04890 Eigenvalues --- 0.05110 0.06297 0.06613 0.09101 0.09659 Eigenvalues --- 0.09809 0.10082 0.10998 0.11228 0.12111 Eigenvalues --- 0.14200 0.15586 0.22188 0.28744 0.28814 Eigenvalues --- 0.29087 0.29363 0.29377 0.29498 0.29871 Eigenvalues --- 0.29970 0.30122 0.30675 0.31163 0.33289 Eigenvalues --- 0.35493 0.85513 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D39 1 0.67284 0.53921 -0.17974 -0.13204 0.12326 D41 D33 D24 D31 A1 1 -0.12206 -0.10155 0.10026 -0.09837 0.09282 RFO step: Lambda0=3.644625026D-06 Lambda=-1.78015457D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06169699 RMS(Int)= 0.00231753 Iteration 2 RMS(Cart)= 0.00277027 RMS(Int)= 0.00049987 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00049987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86574 0.00034 0.00000 -0.00516 -0.00490 2.86084 R2 2.91423 0.00043 0.00000 0.00418 0.00403 2.91826 R3 2.06649 0.00007 0.00000 0.00181 0.00181 2.06830 R4 2.05593 0.00004 0.00000 0.00043 0.00043 2.05635 R5 2.08348 -0.00002 0.00000 0.00025 0.00025 2.08373 R6 4.13943 0.00051 0.00000 0.05570 0.05563 4.19506 R7 2.80969 0.00055 0.00000 0.01042 0.01009 2.81978 R8 2.07566 0.00003 0.00000 0.00053 0.00053 2.07620 R9 3.92892 0.00046 0.00000 -0.05120 -0.05113 3.87778 R10 2.07867 -0.00008 0.00000 -0.00377 -0.00377 2.07490 R11 2.05684 0.00004 0.00000 0.00104 0.00104 2.05788 R12 2.01774 0.00022 0.00000 0.00130 0.00130 2.01904 R13 2.05108 0.00031 0.00000 0.00254 0.00254 2.05362 R14 2.56173 0.00152 0.00000 -0.00138 -0.00113 2.56060 R15 2.02300 0.00016 0.00000 0.00026 0.00026 2.02325 R16 2.02818 0.00010 0.00000 -0.00007 -0.00007 2.02811 A1 1.97762 0.00030 0.00000 0.00455 0.00310 1.98072 A2 1.81066 -0.00007 0.00000 -0.00710 -0.00681 1.80385 A3 2.00824 -0.00010 0.00000 -0.00154 -0.00094 2.00730 A4 1.90121 -0.00009 0.00000 0.00313 0.00371 1.90493 A5 1.91314 -0.00015 0.00000 0.00139 0.00165 1.91480 A6 1.84251 0.00011 0.00000 -0.00102 -0.00121 1.84130 A7 1.84591 0.00021 0.00000 0.00634 0.00668 1.85258 A8 1.73998 -0.00033 0.00000 -0.01473 -0.01550 1.72448 A9 1.60452 0.00024 0.00000 0.02350 0.02396 1.62849 A10 1.91279 0.00036 0.00000 -0.00435 -0.00470 1.90809 A11 2.00523 -0.00043 0.00000 -0.02145 -0.02370 1.98153 A12 1.92234 0.00001 0.00000 -0.03478 -0.03505 1.88730 A13 2.01043 0.00028 0.00000 -0.00185 -0.00410 2.00634 A14 1.90528 -0.00028 0.00000 0.00801 0.00834 1.91362 A15 1.93727 -0.00006 0.00000 -0.00864 -0.00794 1.92933 A16 1.73947 0.00007 0.00000 0.01943 0.02010 1.75957 A17 2.01047 -0.00015 0.00000 -0.00796 -0.00735 2.00311 A18 1.83913 0.00012 0.00000 -0.00476 -0.00497 1.83416 A19 1.68333 -0.00002 0.00000 0.01150 0.01153 1.69486 A20 1.35410 -0.00005 0.00000 -0.00198 -0.00144 1.35266 A21 1.98582 0.00002 0.00000 -0.00491 -0.00563 1.98020 A22 2.02190 -0.00013 0.00000 0.00048 0.00045 2.02235 A23 2.10553 -0.00001 0.00000 -0.00191 -0.00142 2.10411 A24 2.09021 0.00015 0.00000 -0.00032 -0.00075 2.08945 A25 1.79683 0.00010 0.00000 -0.01217 -0.01259 1.78425 A26 1.51479 -0.00010 0.00000 -0.01498 -0.01444 1.50035 A27 1.66590 -0.00012 0.00000 -0.00675 -0.00678 1.65912 A28 2.09295 0.00010 0.00000 0.00699 0.00690 2.09985 A29 2.10191 0.00007 0.00000 0.00472 0.00441 2.10631 A30 2.04603 -0.00014 0.00000 -0.00132 -0.00155 2.04448 D1 2.90621 0.00015 0.00000 -0.03739 -0.03770 2.86850 D2 1.25155 -0.00005 0.00000 -0.05909 -0.05963 1.19192 D3 -1.31796 0.00015 0.00000 -0.03572 -0.03590 -1.35386 D4 -2.97261 -0.00005 0.00000 -0.05742 -0.05782 -3.03044 D5 0.68561 0.00019 0.00000 -0.04215 -0.04206 0.64355 D6 -0.96904 -0.00001 0.00000 -0.06385 -0.06398 -1.03302 D7 -0.32541 0.00009 0.00000 0.11172 0.11161 -0.21380 D8 1.61351 0.00015 0.00000 0.13983 0.13962 1.75314 D9 -2.64991 0.00009 0.00000 0.13388 0.13397 -2.51594 D10 -2.33103 0.00006 0.00000 0.11586 0.11586 -2.21518 D11 -0.39211 0.00013 0.00000 0.14397 0.14387 -0.24824 D12 1.62765 0.00007 0.00000 0.13801 0.13821 1.76586 D13 1.94411 0.00007 0.00000 0.11458 0.11433 2.05844 D14 -2.40015 0.00013 0.00000 0.14269 0.14234 -2.25781 D15 -0.38039 0.00007 0.00000 0.13673 0.13669 -0.24370 D16 -1.29945 0.00019 0.00000 -0.03709 -0.03672 -1.33617 D17 2.88972 0.00010 0.00000 -0.03996 -0.03990 2.84982 D18 0.84656 0.00025 0.00000 -0.03756 -0.03748 0.80908 D19 3.12758 -0.00003 0.00000 -0.04671 -0.04643 3.08115 D20 1.03356 -0.00013 0.00000 -0.04958 -0.04961 0.98395 D21 -1.00961 0.00002 0.00000 -0.04718 -0.04718 -1.05679 D22 -2.84300 -0.00014 0.00000 -0.05585 -0.05580 -2.89880 D23 1.40475 0.00003 0.00000 -0.07643 -0.07635 1.32840 D24 -0.55294 -0.00010 0.00000 -0.07910 -0.07931 -0.63225 D25 -0.66798 -0.00017 0.00000 -0.12194 -0.12196 -0.78994 D26 -2.70342 0.00000 0.00000 -0.14252 -0.14251 -2.84592 D27 1.62208 -0.00012 0.00000 -0.14519 -0.14547 1.47662 D28 2.71618 0.00001 0.00000 0.03081 0.03006 2.74624 D29 -1.55795 -0.00012 0.00000 0.02907 0.02831 -1.52965 D30 0.48904 0.00002 0.00000 0.02806 0.02707 0.51611 D31 -1.39701 0.00017 0.00000 -0.01958 -0.01942 -1.41642 D32 0.61205 0.00004 0.00000 -0.02132 -0.02117 0.59088 D33 2.65904 0.00018 0.00000 -0.02233 -0.02241 2.63663 D34 0.39873 0.00001 0.00000 0.02966 0.02913 0.42786 D35 2.03564 -0.00002 0.00000 0.00659 0.00633 2.04197 D36 -1.42277 0.00007 0.00000 0.04419 0.04411 -1.37866 D37 -1.58751 0.00003 0.00000 0.01935 0.01903 -1.56848 D38 0.04940 0.00000 0.00000 -0.00372 -0.00378 0.04562 D39 2.87417 0.00009 0.00000 0.03388 0.03400 2.90818 D40 1.95082 0.00002 0.00000 0.02432 0.02387 1.97470 D41 -2.69546 -0.00001 0.00000 0.00126 0.00107 -2.69439 D42 0.12932 0.00008 0.00000 0.03885 0.03885 0.16817 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.252592 0.001800 NO RMS Displacement 0.062117 0.001200 NO Predicted change in Energy=-1.092034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032823 -1.080816 0.165872 2 6 0 0.464466 -1.105655 -0.056332 3 6 0 -0.626986 1.445495 0.259573 4 6 0 -1.629652 0.343417 0.178115 5 1 0 -1.425574 -1.627170 -0.697361 6 1 0 -1.377469 -1.630675 1.039370 7 1 0 -2.092971 0.557815 -0.793974 8 1 0 -2.441826 0.411195 0.900378 9 1 0 -1.138568 2.384594 0.511500 10 1 0 0.801299 -2.113795 0.237034 11 6 0 0.836583 1.119748 1.660538 12 1 0 1.572504 1.767633 1.236027 13 1 0 0.057367 1.604319 2.242766 14 6 0 1.107902 -0.192442 1.862030 15 1 0 2.078208 -0.584534 1.636020 16 1 0 0.466202 -0.796615 2.474417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513891 0.000000 3 C 2.560416 2.792746 0.000000 4 C 1.544277 2.557363 1.492164 0.000000 5 H 1.094498 2.062800 3.315831 2.165944 0.000000 6 H 1.088175 2.206566 3.261002 2.168500 1.737401 7 H 2.174931 3.138746 2.011728 1.097992 2.286681 8 H 2.179652 3.415063 2.184961 1.088983 2.782170 9 H 3.484208 3.882524 1.098677 2.125727 4.199758 10 H 2.106209 1.102663 3.835239 3.457005 2.463506 11 C 3.251336 2.835231 2.052035 2.980367 4.268793 12 H 4.005823 3.339719 2.427960 3.660789 4.924545 13 H 3.565382 3.577086 2.103953 2.949355 4.613673 14 C 2.872083 2.219928 2.874116 3.258361 3.876522 15 H 3.476513 2.395785 3.651534 4.090819 4.336847 16 H 2.767169 2.549549 3.335814 3.311386 3.785342 6 7 8 9 10 6 H 0.000000 7 H 2.943226 0.000000 8 H 2.306817 1.736095 0.000000 9 H 4.056859 2.439728 2.396667 0.000000 10 H 2.371536 4.071520 4.163347 4.906519 0.000000 11 C 3.585067 3.862989 3.439165 2.611770 3.533187 12 H 4.504388 4.361223 4.250580 2.873237 4.081450 13 H 3.737928 3.865348 3.077583 2.244186 4.289612 14 C 2.987030 4.226444 3.726891 3.675823 2.534998 15 H 3.659523 4.960701 4.686507 4.519725 2.434399 16 H 2.480754 4.366488 3.520373 4.067975 2.617850 11 12 13 14 15 11 C 0.000000 12 H 1.068431 0.000000 13 H 1.086727 1.826427 0.000000 14 C 1.355012 2.109415 2.115877 0.000000 15 H 2.108746 2.438938 3.040233 1.070659 0.000000 16 H 2.114717 3.054977 2.446486 1.073229 1.829331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280668 -0.805588 0.222954 2 6 0 -0.231853 -1.357655 -0.718893 3 6 0 -0.228904 1.423895 -0.469092 4 6 0 -1.360221 0.736635 0.219637 5 1 0 -2.215833 -1.214092 -0.172669 6 1 0 -1.215524 -1.167506 1.247110 7 1 0 -2.206469 1.061229 -0.400113 8 1 0 -1.580718 1.110041 1.218553 9 1 0 -0.239026 2.491163 -0.208464 10 1 0 -0.075416 -2.407980 -0.421890 11 6 0 1.612724 0.663855 0.022433 12 1 0 2.131070 0.998869 -0.849706 13 1 0 1.452728 1.410935 0.795252 14 6 0 1.584746 -0.652093 0.344230 15 1 0 2.117680 -1.365271 -0.250470 16 1 0 1.256563 -0.971689 1.314785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4994102 3.3855722 2.2403219 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 222.1741263438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999480 0.002086 -0.000510 0.032161 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=4723916. 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) = -231.391076028 A.U. after 15 cycles NFock= 15 Conv=0.83D-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 -0.000084674 -0.000348086 0.000222468 2 6 0.000474266 -0.000468527 -0.000471253 3 6 -0.001091520 -0.000192089 0.000526786 4 6 0.000275183 0.000238730 -0.000252216 5 1 0.000155825 0.000398802 -0.000092602 6 1 -0.000099734 0.000036547 -0.000098405 7 1 -0.000010275 -0.000186279 -0.000062239 8 1 0.000258179 0.000325938 0.000083478 9 1 -0.000458893 0.000036864 -0.000351084 10 1 -0.000391895 -0.000247882 0.000060571 11 6 0.000666261 0.000807804 -0.000472879 12 1 0.000262309 -0.000174367 0.000699262 13 1 0.000077864 -0.000238974 -0.000113286 14 6 -0.000174992 -0.000019693 0.000275130 15 1 0.000111936 0.000073128 -0.000208119 16 1 0.000030161 -0.000041918 0.000254388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091520 RMS 0.000346149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812818 RMS 0.000230930 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08805 0.00045 0.00366 0.00962 0.01247 Eigenvalues --- 0.01723 0.01818 0.02233 0.02973 0.03654 Eigenvalues --- 0.04031 0.04205 0.04336 0.04580 0.04828 Eigenvalues --- 0.05119 0.06148 0.06646 0.09101 0.09650 Eigenvalues --- 0.09772 0.10086 0.11013 0.11225 0.12105 Eigenvalues --- 0.14195 0.15798 0.22461 0.28749 0.28812 Eigenvalues --- 0.29088 0.29363 0.29379 0.29496 0.29871 Eigenvalues --- 0.29973 0.30179 0.30675 0.31172 0.33323 Eigenvalues --- 0.35515 0.85447 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.65858 0.55886 -0.17931 -0.13447 -0.11734 D39 D24 A1 R14 A13 1 0.11479 0.10112 0.09666 -0.09011 0.08630 RFO step: Lambda0=5.639689954D-06 Lambda=-8.53369542D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01016678 RMS(Int)= 0.00006995 Iteration 2 RMS(Cart)= 0.00007466 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86084 0.00014 0.00000 0.00007 0.00007 2.86090 R2 2.91826 0.00013 0.00000 -0.00032 -0.00033 2.91793 R3 2.06830 -0.00018 0.00000 -0.00047 -0.00047 2.06783 R4 2.05635 -0.00007 0.00000 -0.00026 -0.00026 2.05609 R5 2.08373 0.00012 0.00000 0.00046 0.00046 2.08419 R6 4.19506 0.00045 0.00000 -0.00710 -0.00710 4.18796 R7 2.81978 -0.00060 0.00000 -0.00221 -0.00221 2.81757 R8 2.07620 0.00016 0.00000 0.00057 0.00057 2.07676 R9 3.87778 0.00081 0.00000 0.00214 0.00214 3.87993 R10 2.07490 0.00002 0.00000 -0.00070 -0.00070 2.07421 R11 2.05788 -0.00012 0.00000 0.00027 0.00027 2.05815 R12 2.01904 -0.00020 0.00000 -0.00084 -0.00084 2.01820 R13 2.05362 -0.00022 0.00000 -0.00026 -0.00026 2.05336 R14 2.56060 0.00050 0.00000 0.00252 0.00252 2.56312 R15 2.02325 0.00012 0.00000 0.00020 0.00020 2.02345 R16 2.02811 0.00015 0.00000 0.00048 0.00048 2.02859 A1 1.98072 0.00020 0.00000 0.00273 0.00269 1.98341 A2 1.80385 -0.00009 0.00000 -0.00632 -0.00630 1.79755 A3 2.00730 0.00005 0.00000 0.00356 0.00356 2.01086 A4 1.90493 -0.00016 0.00000 -0.00303 -0.00303 1.90190 A5 1.91480 -0.00014 0.00000 0.00009 0.00009 1.91488 A6 1.84130 0.00014 0.00000 0.00212 0.00213 1.84343 A7 1.85258 -0.00016 0.00000 -0.00299 -0.00299 1.84959 A8 1.72448 -0.00026 0.00000 0.00390 0.00387 1.72835 A9 1.62849 0.00031 0.00000 0.00183 0.00184 1.63033 A10 1.90809 -0.00026 0.00000 -0.00522 -0.00523 1.90286 A11 1.98153 0.00003 0.00000 -0.00068 -0.00068 1.98085 A12 1.88730 0.00046 0.00000 0.01213 0.01214 1.89943 A13 2.00634 0.00031 0.00000 0.00244 0.00241 2.00875 A14 1.91362 -0.00025 0.00000 0.00128 0.00127 1.91489 A15 1.92933 0.00018 0.00000 -0.00026 -0.00026 1.92907 A16 1.75957 0.00008 0.00000 0.00625 0.00625 1.76582 A17 2.00311 -0.00043 0.00000 -0.00775 -0.00773 1.99538 A18 1.83416 0.00008 0.00000 -0.00126 -0.00125 1.83291 A19 1.69486 0.00057 0.00000 0.01540 0.01540 1.71026 A20 1.35266 0.00007 0.00000 -0.00161 -0.00162 1.35104 A21 1.98020 -0.00038 0.00000 -0.00535 -0.00535 1.97484 A22 2.02235 0.00012 0.00000 0.00074 0.00072 2.02307 A23 2.10411 0.00000 0.00000 -0.00089 -0.00090 2.10321 A24 2.08945 -0.00021 0.00000 -0.00331 -0.00333 2.08612 A25 1.78425 0.00039 0.00000 0.00745 0.00745 1.79169 A26 1.50035 -0.00017 0.00000 -0.00034 -0.00033 1.50002 A27 1.65912 -0.00010 0.00000 -0.00433 -0.00435 1.65477 A28 2.09985 0.00006 0.00000 -0.00251 -0.00251 2.09734 A29 2.10631 -0.00016 0.00000 0.00239 0.00239 2.10870 A30 2.04448 0.00007 0.00000 -0.00080 -0.00080 2.04367 D1 2.86850 0.00006 0.00000 -0.01040 -0.01041 2.85810 D2 1.19192 -0.00016 0.00000 -0.01297 -0.01297 1.17895 D3 -1.35386 -0.00010 0.00000 -0.01658 -0.01659 -1.37045 D4 -3.03044 -0.00031 0.00000 -0.01916 -0.01915 -3.04959 D5 0.64355 0.00003 0.00000 -0.01627 -0.01628 0.62728 D6 -1.03302 -0.00018 0.00000 -0.01884 -0.01884 -1.05187 D7 -0.21380 -0.00013 0.00000 0.01338 0.01338 -0.20041 D8 1.75314 -0.00002 0.00000 0.02344 0.02344 1.77658 D9 -2.51594 0.00004 0.00000 0.02251 0.02252 -2.49342 D10 -2.21518 -0.00003 0.00000 0.02153 0.02153 -2.19365 D11 -0.24824 0.00008 0.00000 0.03159 0.03159 -0.21665 D12 1.76586 0.00014 0.00000 0.03066 0.03067 1.79653 D13 2.05844 -0.00002 0.00000 0.02063 0.02063 2.07907 D14 -2.25781 0.00009 0.00000 0.03069 0.03069 -2.22712 D15 -0.24370 0.00014 0.00000 0.02976 0.02976 -0.21394 D16 -1.33617 0.00015 0.00000 0.00555 0.00556 -1.33061 D17 2.84982 0.00011 0.00000 0.00785 0.00786 2.85768 D18 0.80908 0.00004 0.00000 0.00853 0.00853 0.81760 D19 3.08115 0.00029 0.00000 0.00785 0.00785 3.08901 D20 0.98395 0.00025 0.00000 0.01015 0.01015 0.99411 D21 -1.05679 0.00018 0.00000 0.01083 0.01082 -1.04597 D22 -2.89880 -0.00029 0.00000 -0.01969 -0.01968 -2.91848 D23 1.32840 -0.00018 0.00000 -0.02627 -0.02627 1.30213 D24 -0.63225 -0.00015 0.00000 -0.02533 -0.02532 -0.65757 D25 -0.78994 0.00013 0.00000 -0.00837 -0.00836 -0.79831 D26 -2.84592 0.00024 0.00000 -0.01495 -0.01496 -2.86088 D27 1.47662 0.00027 0.00000 -0.01401 -0.01401 1.46261 D28 2.74624 -0.00007 0.00000 0.00923 0.00922 2.75546 D29 -1.52965 -0.00004 0.00000 0.00707 0.00706 -1.52258 D30 0.51611 -0.00024 0.00000 0.00300 0.00300 0.51910 D31 -1.41642 -0.00005 0.00000 0.01079 0.01079 -1.40564 D32 0.59088 -0.00003 0.00000 0.00862 0.00863 0.59951 D33 2.63663 -0.00023 0.00000 0.00455 0.00456 2.64119 D34 0.42786 0.00017 0.00000 -0.00145 -0.00145 0.42641 D35 2.04197 0.00022 0.00000 0.00197 0.00196 2.04393 D36 -1.37866 0.00009 0.00000 -0.00197 -0.00198 -1.38065 D37 -1.56848 -0.00029 0.00000 -0.01750 -0.01750 -1.58598 D38 0.04562 -0.00024 0.00000 -0.01408 -0.01408 0.03154 D39 2.90818 -0.00037 0.00000 -0.01803 -0.01803 2.89015 D40 1.97470 -0.00005 0.00000 -0.00781 -0.00780 1.96690 D41 -2.69439 -0.00001 0.00000 -0.00439 -0.00439 -2.69877 D42 0.16817 -0.00013 0.00000 -0.00833 -0.00833 0.15984 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.032564 0.001800 NO RMS Displacement 0.010162 0.001200 NO Predicted change in Energy=-4.037167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032949 -1.082424 0.162932 2 6 0 0.465469 -1.112302 -0.051125 3 6 0 -0.626124 1.444551 0.257295 4 6 0 -1.627511 0.342502 0.181322 5 1 0 -1.417037 -1.616883 -0.711258 6 1 0 -1.388946 -1.639848 1.026859 7 1 0 -2.106423 0.556358 -0.782880 8 1 0 -2.428474 0.412663 0.915986 9 1 0 -1.144658 2.384080 0.494267 10 1 0 0.794881 -2.121176 0.248982 11 6 0 0.838765 1.124163 1.659776 12 1 0 1.581062 1.773618 1.250151 13 1 0 0.055866 1.604350 2.240438 14 6 0 1.108029 -0.190188 1.858910 15 1 0 2.079061 -0.580797 1.632961 16 1 0 0.467650 -0.796152 2.471356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513925 0.000000 3 C 2.561252 2.797177 0.000000 4 C 1.544103 2.559503 1.490993 0.000000 5 H 1.094248 2.057719 3.306965 2.163374 0.000000 6 H 1.088037 2.208893 3.269196 2.168307 1.738496 7 H 2.175434 3.151908 2.015473 1.097623 2.281087 8 H 2.179419 3.411119 2.178791 1.089126 2.791055 9 H 3.484094 3.887757 1.098976 2.121114 4.187504 10 H 2.104133 1.102906 3.838455 3.455759 2.463525 11 C 3.257742 2.840477 2.053169 2.979822 4.268932 12 H 4.021452 3.356547 2.442483 3.672252 4.932670 13 H 3.566553 3.577602 2.103213 2.943803 4.610672 14 C 2.873363 2.216171 2.871381 3.252882 3.875201 15 H 3.478106 2.392138 3.648633 4.086370 4.334921 16 H 2.768135 2.542217 3.334540 3.306129 3.788757 6 7 8 9 10 6 H 0.000000 7 H 2.934833 0.000000 8 H 2.303413 1.735082 0.000000 9 H 4.066365 2.428305 2.390087 0.000000 10 H 2.367672 4.080624 4.153945 4.911142 0.000000 11 C 3.605972 3.868217 3.425537 2.622932 3.538996 12 H 4.530183 4.383205 4.247381 2.893713 4.097542 13 H 3.753009 3.861895 3.057161 2.257953 4.288541 14 C 3.004781 4.227184 3.709365 3.682894 2.533505 15 H 3.676415 4.964644 4.671070 4.525427 2.436655 16 H 2.499068 4.364079 3.502562 4.077045 2.608010 11 12 13 14 15 11 C 0.000000 12 H 1.067985 0.000000 13 H 1.086590 1.826347 0.000000 14 C 1.356346 2.109712 2.114941 0.000000 15 H 2.108540 2.436764 3.039279 1.070763 0.000000 16 H 2.117545 3.055282 2.446487 1.073484 1.829189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288180 -0.799168 0.219293 2 6 0 -0.237499 -1.361669 -0.714320 3 6 0 -0.221236 1.424800 -0.470350 4 6 0 -1.353315 0.743561 0.220569 5 1 0 -2.221249 -1.194263 -0.193819 6 1 0 -1.242661 -1.165453 1.242810 7 1 0 -2.204953 1.078708 -0.385373 8 1 0 -1.556458 1.116404 1.223522 9 1 0 -0.239040 2.494293 -0.218125 10 1 0 -0.089866 -2.410902 -0.408187 11 6 0 1.618680 0.658307 0.022295 12 1 0 2.153693 0.990510 -0.840256 13 1 0 1.457190 1.403016 0.796896 14 6 0 1.579100 -0.659016 0.342873 15 1 0 2.109557 -1.373835 -0.252259 16 1 0 1.248491 -0.979368 1.312635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4957155 3.3864463 2.2374437 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 222.1345962942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000149 0.000339 0.002718 Ang= 0.31 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=4723918. 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) = -231.391103228 A.U. after 14 cycles NFock= 14 Conv=0.75D-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 -0.000063496 -0.000184844 -0.000057041 2 6 0.000228222 -0.000049401 0.000276195 3 6 -0.000260361 0.000321237 -0.000184603 4 6 0.000210802 -0.000157669 0.000161237 5 1 -0.000180679 0.000020292 -0.000091257 6 1 0.000013432 -0.000072193 -0.000030379 7 1 0.000071854 0.000028986 -0.000049445 8 1 0.000025690 0.000043699 -0.000034025 9 1 0.000282434 0.000105733 0.000171944 10 1 -0.000047237 -0.000046832 -0.000141516 11 6 -0.000658041 -0.000833669 0.000265795 12 1 -0.000109621 0.000170546 -0.000357583 13 1 0.000221803 0.000194216 0.000143498 14 6 0.000272391 0.000084957 -0.000249715 15 1 0.000140597 0.000118444 0.000163689 16 1 -0.000147791 0.000256499 0.000013206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833669 RMS 0.000225683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359489 RMS 0.000124695 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08818 -0.00154 0.00279 0.01014 0.01253 Eigenvalues --- 0.01784 0.01816 0.02346 0.02968 0.03655 Eigenvalues --- 0.04041 0.04207 0.04337 0.04597 0.04859 Eigenvalues --- 0.05133 0.06287 0.06710 0.09118 0.09652 Eigenvalues --- 0.09805 0.10092 0.11003 0.11233 0.12106 Eigenvalues --- 0.14211 0.15842 0.22515 0.28750 0.28814 Eigenvalues --- 0.29088 0.29364 0.29379 0.29500 0.29873 Eigenvalues --- 0.29976 0.30192 0.30677 0.31179 0.33324 Eigenvalues --- 0.35526 0.85471 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.65965 0.55776 -0.17784 -0.13521 -0.11885 D39 D24 A1 R14 A27 1 0.11466 0.10044 0.09666 -0.08995 -0.08614 RFO step: Lambda0=2.528072995D-08 Lambda=-1.55798186D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08122276 RMS(Int)= 0.00400680 Iteration 2 RMS(Cart)= 0.00457117 RMS(Int)= 0.00092338 Iteration 3 RMS(Cart)= 0.00001121 RMS(Int)= 0.00092329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86090 0.00014 0.00000 -0.00822 -0.00807 2.85283 R2 2.91793 0.00016 0.00000 0.00705 0.00668 2.92461 R3 2.06783 0.00013 0.00000 0.00415 0.00415 2.07198 R4 2.05609 0.00001 0.00000 0.00084 0.00084 2.05693 R5 2.08419 -0.00001 0.00000 0.00204 0.00204 2.08623 R6 4.18796 0.00011 0.00000 0.09777 0.09830 4.28625 R7 2.81757 0.00004 0.00000 0.00267 0.00220 2.81977 R8 2.07676 -0.00001 0.00000 -0.00191 -0.00191 2.07486 R9 3.87993 -0.00023 0.00000 -0.11169 -0.11199 3.76794 R10 2.07421 0.00002 0.00000 -0.00075 -0.00075 2.07346 R11 2.05815 -0.00004 0.00000 0.00077 0.00077 2.05892 R12 2.01820 0.00016 0.00000 0.00451 0.00451 2.02271 R13 2.05336 0.00000 0.00000 0.00269 0.00269 2.05605 R14 2.56312 -0.00029 0.00000 -0.00122 -0.00088 2.56224 R15 2.02345 0.00005 0.00000 0.00063 0.00063 2.02407 R16 2.02859 -0.00005 0.00000 0.00159 0.00159 2.03018 A1 1.98341 -0.00012 0.00000 0.01602 0.01282 1.99623 A2 1.79755 0.00019 0.00000 -0.02422 -0.02307 1.77448 A3 2.01086 -0.00004 0.00000 0.00715 0.00781 2.01868 A4 1.90190 -0.00007 0.00000 -0.00446 -0.00372 1.89817 A5 1.91488 0.00008 0.00000 0.00368 0.00457 1.91945 A6 1.84343 -0.00003 0.00000 -0.00228 -0.00265 1.84077 A7 1.84959 -0.00001 0.00000 -0.00345 -0.00335 1.84624 A8 1.72835 0.00003 0.00000 0.00437 0.00215 1.73050 A9 1.63033 0.00018 0.00000 0.06453 0.06483 1.69515 A10 1.90286 0.00032 0.00000 0.01490 0.01314 1.91600 A11 1.98085 -0.00023 0.00000 -0.03253 -0.03557 1.94527 A12 1.89943 -0.00014 0.00000 -0.06850 -0.06822 1.83121 A13 2.00875 0.00021 0.00000 0.00345 -0.00044 2.00830 A14 1.91489 0.00002 0.00000 0.00620 0.00722 1.92211 A15 1.92907 -0.00009 0.00000 -0.01009 -0.00911 1.91996 A16 1.76582 -0.00014 0.00000 0.01515 0.01594 1.78177 A17 1.99538 -0.00006 0.00000 -0.00555 -0.00396 1.99141 A18 1.83291 0.00005 0.00000 -0.00703 -0.00746 1.82545 A19 1.71026 -0.00036 0.00000 -0.00465 -0.00445 1.70581 A20 1.35104 0.00000 0.00000 0.02002 0.02072 1.37176 A21 1.97484 0.00034 0.00000 0.02297 0.02160 1.99645 A22 2.02307 -0.00012 0.00000 -0.01660 -0.01686 2.00621 A23 2.10321 0.00003 0.00000 -0.00119 -0.00065 2.10256 A24 2.08612 0.00009 0.00000 0.00116 0.00007 2.08619 A25 1.79169 -0.00009 0.00000 -0.01154 -0.01148 1.78021 A26 1.50002 0.00008 0.00000 0.00864 0.00901 1.50903 A27 1.65477 0.00016 0.00000 -0.03605 -0.03670 1.61807 A28 2.09734 0.00004 0.00000 0.01012 0.01044 2.10778 A29 2.10870 -0.00022 0.00000 -0.00592 -0.00702 2.10169 A30 2.04367 0.00015 0.00000 0.00715 0.00696 2.05064 D1 2.85810 0.00005 0.00000 -0.05313 -0.05332 2.80477 D2 1.17895 -0.00015 0.00000 -0.12205 -0.12198 1.05697 D3 -1.37045 0.00002 0.00000 -0.06553 -0.06585 -1.43629 D4 -3.04959 -0.00017 0.00000 -0.13445 -0.13450 3.09909 D5 0.62728 0.00008 0.00000 -0.07999 -0.07976 0.54752 D6 -1.05187 -0.00012 0.00000 -0.14891 -0.14841 -1.20028 D7 -0.20041 0.00012 0.00000 0.16004 0.16046 -0.03996 D8 1.77658 0.00008 0.00000 0.18517 0.18513 1.96170 D9 -2.49342 0.00009 0.00000 0.17447 0.17505 -2.31837 D10 -2.19365 0.00000 0.00000 0.18355 0.18400 -2.00965 D11 -0.21665 -0.00004 0.00000 0.20868 0.20867 -0.00798 D12 1.79653 -0.00003 0.00000 0.19798 0.19859 1.99512 D13 2.07907 0.00003 0.00000 0.18674 0.18675 2.26583 D14 -2.22712 -0.00001 0.00000 0.21187 0.21142 -2.01570 D15 -0.21394 0.00001 0.00000 0.20118 0.20134 -0.01259 D16 -1.33061 0.00012 0.00000 0.03353 0.03444 -1.29616 D17 2.85768 0.00006 0.00000 0.02182 0.02240 2.88008 D18 0.81760 -0.00008 0.00000 0.01280 0.01356 0.83116 D19 3.08901 0.00009 0.00000 0.02469 0.02487 3.11388 D20 0.99411 0.00003 0.00000 0.01298 0.01283 1.00693 D21 -1.04597 -0.00011 0.00000 0.00397 0.00399 -1.04198 D22 -2.91848 0.00013 0.00000 -0.06097 -0.06031 -2.97880 D23 1.30213 0.00010 0.00000 -0.07971 -0.07913 1.22299 D24 -0.65757 0.00015 0.00000 -0.07791 -0.07789 -0.73545 D25 -0.79831 0.00003 0.00000 -0.15972 -0.15929 -0.95760 D26 -2.86088 0.00000 0.00000 -0.17846 -0.17811 -3.03899 D27 1.46261 0.00005 0.00000 -0.17666 -0.17686 1.28575 D28 2.75546 -0.00006 0.00000 0.07122 0.06958 2.82504 D29 -1.52258 -0.00012 0.00000 0.05605 0.05422 -1.46836 D30 0.51910 -0.00003 0.00000 0.06389 0.06202 0.58112 D31 -1.40564 0.00009 0.00000 0.01924 0.02008 -1.38556 D32 0.59951 0.00003 0.00000 0.00407 0.00472 0.60423 D33 2.64119 0.00012 0.00000 0.01191 0.01252 2.65371 D34 0.42641 -0.00007 0.00000 -0.01470 -0.01534 0.41107 D35 2.04393 -0.00001 0.00000 -0.00876 -0.00895 2.03498 D36 -1.38065 -0.00012 0.00000 0.03932 0.03912 -1.34153 D37 -1.58598 0.00012 0.00000 -0.02698 -0.02732 -1.61330 D38 0.03154 0.00017 0.00000 -0.02104 -0.02093 0.01061 D39 2.89015 0.00007 0.00000 0.02705 0.02714 2.91729 D40 1.96690 0.00015 0.00000 0.02292 0.02227 1.98917 D41 -2.69877 0.00021 0.00000 0.02886 0.02866 -2.67011 D42 0.15984 0.00010 0.00000 0.07694 0.07673 0.23657 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.284598 0.001800 NO RMS Displacement 0.081852 0.001200 NO Predicted change in Energy=-5.539902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026534 -1.103370 0.121594 2 6 0 0.472871 -1.166096 -0.042418 3 6 0 -0.577891 1.420194 0.215892 4 6 0 -1.597402 0.330778 0.233427 5 1 0 -1.371373 -1.547716 -0.819593 6 1 0 -1.441353 -1.731111 0.908141 7 1 0 -2.201242 0.566914 -0.651743 8 1 0 -2.297023 0.389565 1.066589 9 1 0 -1.053268 2.377976 0.465299 10 1 0 0.763556 -2.191990 0.243636 11 6 0 0.803249 1.149382 1.628260 12 1 0 1.551488 1.799720 1.224662 13 1 0 0.016152 1.648204 2.189888 14 6 0 1.089836 -0.149908 1.889262 15 1 0 2.069241 -0.542593 1.705393 16 1 0 0.418352 -0.747436 2.477683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509653 0.000000 3 C 2.564868 2.803520 0.000000 4 C 1.547636 2.569582 1.492159 0.000000 5 H 1.096445 2.037368 3.241965 2.165336 0.000000 6 H 1.088480 2.210669 3.339985 2.175081 1.738849 7 H 2.183538 3.244300 2.028829 1.097228 2.277832 8 H 2.176238 3.364861 2.177452 1.089534 2.857896 9 H 3.498374 3.891957 1.097968 2.130931 4.142849 10 H 2.098669 1.103985 3.853326 3.455225 2.470519 11 C 3.270022 2.874327 1.993908 2.894615 4.242087 12 H 4.036198 3.400731 2.386611 3.613287 4.891567 13 H 3.596692 3.621059 2.074014 2.857780 4.603923 14 C 2.917664 2.268187 2.836671 3.192819 3.917820 15 H 3.522317 2.447856 3.616415 4.046447 4.384479 16 H 2.786672 2.555222 3.287373 3.203513 3.836091 6 7 8 9 10 6 H 0.000000 7 H 2.879512 0.000000 8 H 2.292279 1.730113 0.000000 9 H 4.151062 2.417762 2.421209 0.000000 10 H 2.348531 4.147684 4.087642 4.922862 0.000000 11 C 3.722103 3.816366 3.241062 2.511688 3.617115 12 H 4.639402 4.373064 4.101776 2.774125 4.185331 13 H 3.897046 3.763096 2.862997 2.156486 4.369622 14 C 3.141611 4.219211 3.526845 3.607044 2.642847 15 H 3.791102 5.002412 4.510128 4.451699 2.561651 16 H 2.624801 4.287552 3.264540 3.997944 2.682698 11 12 13 14 15 11 C 0.000000 12 H 1.070370 0.000000 13 H 1.088012 1.819856 0.000000 14 C 1.355880 2.110892 2.115746 0.000000 15 H 2.114584 2.446548 3.041299 1.071094 0.000000 16 H 2.113667 3.056480 2.446157 1.074324 1.834075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398600 -0.656438 0.193489 2 6 0 -0.408987 -1.368460 -0.696872 3 6 0 -0.050347 1.406259 -0.517881 4 6 0 -1.208534 0.878014 0.260641 5 1 0 -2.347228 -0.872412 -0.312130 6 1 0 -1.505989 -1.062144 1.197809 7 1 0 -2.056588 1.384788 -0.216742 8 1 0 -1.237291 1.212158 1.297273 9 1 0 0.104596 2.466857 -0.279852 10 1 0 -0.427652 -2.426104 -0.380926 11 6 0 1.651121 0.508559 0.006340 12 1 0 2.226307 0.775099 -0.856104 13 1 0 1.574837 1.284784 0.764909 14 6 0 1.510921 -0.791694 0.364244 15 1 0 1.980061 -1.569768 -0.202988 16 1 0 1.115507 -1.050706 1.328988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4735516 3.4105524 2.2540799 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 222.3962933164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998426 0.004030 -0.001659 0.055913 Ang= 6.43 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=4723879. 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) = -231.390533714 A.U. after 16 cycles NFock= 16 Conv=0.45D-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 -0.000749102 0.000925559 -0.000937864 2 6 -0.000234545 0.000687496 0.001452314 3 6 0.002310430 -0.001828680 0.004386636 4 6 -0.002576458 0.000769769 -0.002917435 5 1 -0.000365739 0.000312855 0.000292256 6 1 0.000411868 0.000416659 0.000235329 7 1 -0.000024529 -0.001346774 0.000539866 8 1 0.000367857 0.000062991 0.000275075 9 1 -0.002319072 -0.000557966 -0.001651247 10 1 0.001000695 0.000661597 0.000381148 11 6 0.004697269 0.004644381 -0.001512106 12 1 0.000965190 -0.001767824 0.001690734 13 1 -0.000746554 -0.001642383 -0.000667283 14 6 -0.002816868 -0.000776619 -0.001582821 15 1 -0.000677444 -0.000019721 -0.000161663 16 1 0.000757001 -0.000541340 0.000177060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697269 RMS 0.001649499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002799966 RMS 0.000884134 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07651 -0.00075 0.00237 0.00859 0.01136 Eigenvalues --- 0.01805 0.01971 0.02223 0.02971 0.03601 Eigenvalues --- 0.04043 0.04201 0.04360 0.04626 0.04938 Eigenvalues --- 0.05185 0.06460 0.06809 0.09178 0.09637 Eigenvalues --- 0.09950 0.10096 0.10999 0.11297 0.12119 Eigenvalues --- 0.14243 0.16113 0.22734 0.28762 0.28819 Eigenvalues --- 0.29090 0.29365 0.29381 0.29511 0.29879 Eigenvalues --- 0.29978 0.30257 0.30697 0.31184 0.33397 Eigenvalues --- 0.35562 0.85367 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D39 D24 1 -0.62603 -0.51489 0.16933 -0.15679 -0.15396 D41 D23 D22 A8 D19 1 0.13696 -0.12980 -0.12091 0.12032 -0.11512 RFO step: Lambda0=7.162235935D-05 Lambda=-1.41953655D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.09950505 RMS(Int)= 0.00558646 Iteration 2 RMS(Cart)= 0.00671956 RMS(Int)= 0.00178393 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00178388 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00178388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85283 0.00068 0.00000 0.00471 0.00636 2.85919 R2 2.92461 -0.00180 0.00000 -0.00160 -0.00119 2.92341 R3 2.07198 -0.00026 0.00000 -0.00136 -0.00136 2.07062 R4 2.05693 -0.00023 0.00000 -0.00091 -0.00091 2.05602 R5 2.08623 -0.00025 0.00000 -0.00215 -0.00215 2.08408 R6 4.28625 -0.00199 0.00000 -0.00264 -0.00360 4.28265 R7 2.81977 0.00043 0.00000 0.01967 0.01825 2.83803 R8 2.07486 0.00014 0.00000 0.00957 0.00957 2.08443 R9 3.76794 0.00122 0.00000 0.20087 0.20105 3.96899 R10 2.07346 -0.00071 0.00000 -0.01034 -0.01034 2.06312 R11 2.05892 -0.00002 0.00000 0.00096 0.00096 2.05988 R12 2.02271 -0.00104 0.00000 -0.00474 -0.00474 2.01797 R13 2.05605 -0.00056 0.00000 -0.00807 -0.00807 2.04798 R14 2.56224 -0.00024 0.00000 -0.01811 -0.01752 2.54472 R15 2.02407 -0.00058 0.00000 0.00083 0.00083 2.02490 R16 2.03018 -0.00008 0.00000 -0.00089 -0.00089 2.02929 A1 1.99623 0.00006 0.00000 -0.01686 -0.01687 1.97935 A2 1.77448 0.00019 0.00000 0.01651 0.01624 1.79072 A3 2.01868 -0.00002 0.00000 -0.00612 -0.00584 2.01284 A4 1.89817 -0.00027 0.00000 0.00371 0.00552 1.90369 A5 1.91945 -0.00012 0.00000 0.00289 0.00116 1.92061 A6 1.84077 0.00017 0.00000 0.00353 0.00354 1.84432 A7 1.84624 0.00032 0.00000 0.02857 0.02693 1.87317 A8 1.73050 0.00127 0.00000 -0.02673 -0.03074 1.69976 A9 1.69515 -0.00090 0.00000 -0.04209 -0.03878 1.65637 A10 1.91600 -0.00234 0.00000 -0.05796 -0.05599 1.86001 A11 1.94527 0.00280 0.00000 -0.04551 -0.04908 1.89619 A12 1.83121 0.00126 0.00000 0.04303 0.04261 1.87382 A13 2.00830 -0.00168 0.00000 -0.01280 -0.01630 1.99201 A14 1.92211 -0.00081 0.00000 0.01789 0.01916 1.94127 A15 1.91996 0.00095 0.00000 -0.00563 -0.00643 1.91353 A16 1.78177 0.00186 0.00000 0.04851 0.04973 1.83149 A17 1.99141 -0.00008 0.00000 -0.03550 -0.03530 1.95611 A18 1.82545 -0.00011 0.00000 -0.00505 -0.00487 1.82058 A19 1.70581 0.00249 0.00000 0.02222 0.02193 1.72774 A20 1.37176 0.00032 0.00000 -0.07072 -0.06865 1.30311 A21 1.99645 -0.00230 0.00000 -0.07227 -0.07443 1.92202 A22 2.00621 0.00119 0.00000 0.03072 0.02892 2.03514 A23 2.10256 -0.00052 0.00000 0.01707 0.01647 2.11903 A24 2.08619 -0.00072 0.00000 0.00745 0.00128 2.08747 A25 1.78021 0.00061 0.00000 -0.00473 -0.00970 1.77051 A26 1.50903 -0.00015 0.00000 -0.07316 -0.06959 1.43944 A27 1.61807 -0.00055 0.00000 0.10008 0.09935 1.71742 A28 2.10778 -0.00064 0.00000 -0.00739 -0.00935 2.09843 A29 2.10169 0.00103 0.00000 0.00684 0.00711 2.10880 A30 2.05064 -0.00040 0.00000 -0.00491 -0.00340 2.04723 D1 2.80477 -0.00027 0.00000 -0.04990 -0.05222 2.75255 D2 1.05697 0.00022 0.00000 -0.00292 -0.00633 1.05064 D3 -1.43629 -0.00044 0.00000 -0.04315 -0.04370 -1.47999 D4 3.09909 0.00005 0.00000 0.00384 0.00220 3.10129 D5 0.54752 -0.00013 0.00000 -0.03146 -0.03205 0.51548 D6 -1.20028 0.00036 0.00000 0.01553 0.01385 -1.18643 D7 -0.03996 -0.00066 0.00000 0.11286 0.11250 0.07254 D8 1.96170 0.00010 0.00000 0.17855 0.17889 2.14059 D9 -2.31837 0.00005 0.00000 0.17944 0.18018 -2.13819 D10 -2.00965 -0.00076 0.00000 0.09959 0.09855 -1.91109 D11 -0.00798 0.00000 0.00000 0.16528 0.16494 0.15696 D12 1.99512 -0.00005 0.00000 0.16617 0.16624 2.16136 D13 2.26583 -0.00075 0.00000 0.09172 0.09056 2.35638 D14 -2.01570 0.00001 0.00000 0.15742 0.15694 -1.85875 D15 -0.01259 -0.00003 0.00000 0.15830 0.15824 0.14565 D16 -1.29616 -0.00075 0.00000 -0.16511 -0.16646 -1.46262 D17 2.88008 -0.00010 0.00000 -0.14188 -0.14403 2.73605 D18 0.83116 0.00029 0.00000 -0.13089 -0.13056 0.70061 D19 3.11388 -0.00112 0.00000 -0.18091 -0.18194 2.93194 D20 1.00693 -0.00047 0.00000 -0.15769 -0.15952 0.84742 D21 -1.04198 -0.00008 0.00000 -0.14670 -0.14604 -1.18802 D22 -2.97880 -0.00130 0.00000 -0.08097 -0.08080 -3.05960 D23 1.22299 -0.00068 0.00000 -0.12803 -0.12895 1.09404 D24 -0.73545 -0.00159 0.00000 -0.13511 -0.13573 -0.87118 D25 -0.95760 0.00047 0.00000 -0.09045 -0.08786 -1.04545 D26 -3.03899 0.00109 0.00000 -0.13751 -0.13600 3.10819 D27 1.28575 0.00018 0.00000 -0.14459 -0.14278 1.14297 D28 2.82504 -0.00029 0.00000 -0.07510 -0.07573 2.74931 D29 -1.46836 0.00054 0.00000 -0.05143 -0.05382 -1.52218 D30 0.58112 -0.00014 0.00000 -0.07255 -0.07129 0.50983 D31 -1.38556 -0.00088 0.00000 -0.14234 -0.14315 -1.52870 D32 0.60423 -0.00004 0.00000 -0.11867 -0.12124 0.48299 D33 2.65371 -0.00073 0.00000 -0.13979 -0.13871 2.51500 D34 0.41107 0.00052 0.00000 0.13048 0.12596 0.53703 D35 2.03498 0.00056 0.00000 0.03879 0.03612 2.07110 D36 -1.34153 0.00045 0.00000 0.01077 0.00897 -1.33256 D37 -1.61330 -0.00055 0.00000 0.14905 0.14740 -1.46590 D38 0.01061 -0.00051 0.00000 0.05736 0.05756 0.06818 D39 2.91729 -0.00062 0.00000 0.02934 0.03041 2.94770 D40 1.98917 -0.00073 0.00000 0.00522 0.00258 1.99175 D41 -2.67011 -0.00069 0.00000 -0.08646 -0.08725 -2.75736 D42 0.23657 -0.00080 0.00000 -0.11449 -0.11441 0.12216 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.284481 0.001800 NO RMS Displacement 0.100109 0.001200 NO Predicted change in Energy=-1.136268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001776 -1.101028 0.079913 2 6 0 0.503769 -1.104517 -0.070254 3 6 0 -0.590622 1.423629 0.154643 4 6 0 -1.598155 0.314952 0.260339 5 1 0 -1.338533 -1.511948 -0.878393 6 1 0 -1.395106 -1.771118 0.841502 7 1 0 -2.338770 0.533225 -0.511524 8 1 0 -2.160112 0.359610 1.193293 9 1 0 -1.127097 2.359317 0.385648 10 1 0 0.859552 -2.109754 0.211147 11 6 0 0.865375 1.151952 1.643776 12 1 0 1.662053 1.709048 1.201869 13 1 0 0.075956 1.725042 2.115885 14 6 0 0.998221 -0.157507 1.928428 15 1 0 1.936094 -0.651337 1.771251 16 1 0 0.267811 -0.667052 2.528449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513020 0.000000 3 C 2.559009 2.764017 0.000000 4 C 1.547004 2.557785 1.501818 0.000000 5 H 1.095724 2.052600 3.200648 2.168335 0.000000 6 H 1.088001 2.209385 3.365320 2.175010 1.740233 7 H 2.192746 3.310128 2.071864 1.091754 2.306035 8 H 2.171364 3.291881 2.161996 1.090043 2.910258 9 H 3.476086 3.855608 1.103033 2.101672 4.077892 10 H 2.121153 1.102846 3.819816 3.452816 2.525084 11 C 3.317807 2.856625 2.100298 2.946769 4.279592 12 H 4.031290 3.297888 2.500537 3.668642 4.868862 13 H 3.646006 3.601198 2.093238 2.869504 4.630830 14 C 2.882226 2.266283 2.858448 3.122004 3.895276 15 H 3.419639 2.376567 3.647356 3.963267 4.299355 16 H 2.792045 2.645809 3.277622 3.096851 3.860151 6 7 8 9 10 6 H 0.000000 7 H 2.833934 0.000000 8 H 2.291068 1.722923 0.000000 9 H 4.164148 2.368055 2.391284 0.000000 10 H 2.365482 4.211515 4.022529 4.893855 0.000000 11 C 3.781237 3.910843 3.159796 2.647747 3.562468 12 H 4.646249 4.508310 4.053393 2.977989 4.026013 13 H 4.001401 3.762261 2.777693 2.200764 4.352896 14 C 3.084341 4.191180 3.283733 3.637520 2.603757 15 H 3.635277 4.988860 4.258516 4.512990 2.391620 16 H 2.613435 4.180475 2.954909 3.961852 2.793105 11 12 13 14 15 11 C 0.000000 12 H 1.067863 0.000000 13 H 1.083744 1.830678 0.000000 14 C 1.346610 2.110116 2.104686 0.000000 15 H 2.101081 2.443504 3.037444 1.071531 0.000000 16 H 2.109148 3.057707 2.434980 1.073853 1.832148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394989 -0.679381 0.170935 2 6 0 -0.377263 -1.333263 -0.737856 3 6 0 -0.111536 1.411906 -0.555564 4 6 0 -1.203025 0.849432 0.309152 5 1 0 -2.339918 -0.876164 -0.347714 6 1 0 -1.499714 -1.132476 1.154542 7 1 0 -2.104079 1.389435 0.011788 8 1 0 -1.068059 1.108216 1.359394 9 1 0 -0.025565 2.480992 -0.297992 10 1 0 -0.330248 -2.400545 -0.464055 11 6 0 1.702355 0.492772 -0.029975 12 1 0 2.242732 0.659858 -0.935738 13 1 0 1.604983 1.338865 0.640209 14 6 0 1.474487 -0.751426 0.431984 15 1 0 1.889358 -1.599490 -0.074818 16 1 0 1.090336 -0.908924 1.422329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4759672 3.3626433 2.2816612 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 222.1738470265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000576 -0.002189 -0.004852 Ang= -0.61 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=4723887. 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) = -231.390738334 A.U. after 17 cycles NFock= 17 Conv=0.27D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122477 -0.001525610 0.001712608 2 6 0.001149035 -0.002745386 -0.005909424 3 6 -0.006775103 0.004487466 -0.005412128 4 6 0.001923506 -0.002214098 0.002123916 5 1 0.001208582 0.000725874 0.000014089 6 1 -0.000594777 0.000218608 -0.000136169 7 1 0.000543000 -0.000118996 -0.001765500 8 1 -0.000003121 0.000164427 -0.000268649 9 1 0.001609927 0.000809099 0.001697951 10 1 -0.002097779 -0.000731260 0.001212586 11 6 -0.000995019 -0.002161792 0.002833398 12 1 -0.000485765 -0.000486972 -0.000974621 13 1 0.001282180 0.001171764 0.001384638 14 6 0.004410572 0.004170393 0.005567466 15 1 -0.000469250 -0.000862213 -0.000399804 16 1 -0.000583513 -0.000901304 -0.001680357 ------------------------------------------------------------------- Cartesian Forces: Max 0.006775103 RMS 0.002367123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004506791 RMS 0.001125248 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07252 -0.00023 0.00350 0.00785 0.01137 Eigenvalues --- 0.01800 0.01961 0.02294 0.02989 0.03620 Eigenvalues --- 0.04078 0.04205 0.04410 0.04627 0.04903 Eigenvalues --- 0.05185 0.06567 0.06789 0.09143 0.09616 Eigenvalues --- 0.09854 0.10078 0.10986 0.11227 0.12105 Eigenvalues --- 0.14133 0.15917 0.22704 0.28739 0.28788 Eigenvalues --- 0.29091 0.29364 0.29381 0.29504 0.29869 Eigenvalues --- 0.29976 0.30250 0.30697 0.31090 0.33398 Eigenvalues --- 0.35530 0.85126 Eigenvectors required to have negative eigenvalues: R9 R6 D39 A11 D41 1 -0.61270 -0.50919 -0.17404 0.17340 0.16447 D24 D23 A8 D22 D35 1 -0.14186 -0.11995 0.11978 -0.11600 0.11335 RFO step: Lambda0=8.290358235D-04 Lambda=-1.23558403D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09293149 RMS(Int)= 0.00892078 Iteration 2 RMS(Cart)= 0.00851332 RMS(Int)= 0.00106891 Iteration 3 RMS(Cart)= 0.00007572 RMS(Int)= 0.00106617 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00106617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85919 -0.00053 0.00000 0.00121 0.00174 2.86094 R2 2.92341 0.00121 0.00000 -0.00264 -0.00290 2.92052 R3 2.07062 -0.00066 0.00000 -0.00259 -0.00259 2.06803 R4 2.05602 -0.00001 0.00000 -0.00007 -0.00007 2.05595 R5 2.08408 0.00030 0.00000 0.00013 0.00013 2.08420 R6 4.28265 0.00423 0.00000 -0.05167 -0.05184 4.23082 R7 2.83803 0.00115 0.00000 -0.00995 -0.01064 2.82738 R8 2.08443 0.00026 0.00000 -0.00430 -0.00430 2.08013 R9 3.96899 0.00451 0.00000 -0.03121 -0.03107 3.93792 R10 2.06312 0.00086 0.00000 0.00647 0.00647 2.06959 R11 2.05988 -0.00022 0.00000 -0.00115 -0.00115 2.05873 R12 2.01797 -0.00021 0.00000 0.00005 0.00005 2.01802 R13 2.04798 0.00029 0.00000 0.00203 0.00203 2.05001 R14 2.54472 0.00051 0.00000 0.00810 0.00862 2.55334 R15 2.02490 0.00005 0.00000 -0.00071 -0.00071 2.02419 R16 2.02929 -0.00011 0.00000 -0.00044 -0.00044 2.02885 A1 1.97935 0.00094 0.00000 0.00467 0.00160 1.98095 A2 1.79072 -0.00103 0.00000 0.00980 0.01052 1.80124 A3 2.01284 0.00036 0.00000 -0.00774 -0.00653 2.00631 A4 1.90369 0.00021 0.00000 -0.00117 0.00000 1.90370 A5 1.92061 -0.00092 0.00000 -0.00453 -0.00400 1.91661 A6 1.84432 0.00041 0.00000 -0.00001 -0.00038 1.84394 A7 1.87317 -0.00079 0.00000 -0.01425 -0.01372 1.85945 A8 1.69976 -0.00169 0.00000 0.01652 0.01394 1.71370 A9 1.65637 0.00045 0.00000 -0.01600 -0.01482 1.64155 A10 1.86001 0.00251 0.00000 0.02592 0.02572 1.88572 A11 1.89619 -0.00302 0.00000 0.05280 0.04859 1.94478 A12 1.87382 -0.00036 0.00000 0.02238 0.02121 1.89503 A13 1.99201 0.00264 0.00000 0.01725 0.01236 2.00436 A14 1.94127 -0.00055 0.00000 -0.01693 -0.01582 1.92545 A15 1.91353 -0.00120 0.00000 0.00878 0.00958 1.92311 A16 1.83149 -0.00129 0.00000 -0.04034 -0.03884 1.79265 A17 1.95611 -0.00058 0.00000 0.01980 0.02085 1.97697 A18 1.82058 0.00081 0.00000 0.00800 0.00771 1.82829 A19 1.72774 -0.00087 0.00000 -0.01719 -0.01717 1.71057 A20 1.30311 0.00059 0.00000 0.02443 0.02546 1.32857 A21 1.92202 0.00083 0.00000 0.03270 0.03118 1.95320 A22 2.03514 -0.00026 0.00000 -0.00763 -0.00775 2.02738 A23 2.11903 -0.00011 0.00000 -0.00882 -0.00782 2.11120 A24 2.08747 0.00021 0.00000 0.00442 0.00274 2.09021 A25 1.77051 0.00137 0.00000 0.01181 0.01076 1.78127 A26 1.43944 -0.00117 0.00000 0.03887 0.04001 1.47945 A27 1.71742 -0.00109 0.00000 -0.02499 -0.02526 1.69216 A28 2.09843 0.00161 0.00000 -0.00116 -0.00134 2.09709 A29 2.10880 -0.00095 0.00000 -0.00362 -0.00383 2.10497 A30 2.04723 -0.00041 0.00000 -0.00144 -0.00134 2.04589 D1 2.75255 -0.00047 0.00000 0.07824 0.07742 2.82997 D2 1.05064 -0.00026 0.00000 0.09220 0.09103 1.14167 D3 -1.47999 -0.00039 0.00000 0.08500 0.08462 -1.39537 D4 3.10129 -0.00018 0.00000 0.09896 0.09823 -3.08366 D5 0.51548 -0.00037 0.00000 0.08751 0.08765 0.60312 D6 -1.18643 -0.00016 0.00000 0.10147 0.10126 -1.08518 D7 0.07254 -0.00009 0.00000 -0.17057 -0.17059 -0.09805 D8 2.14059 -0.00035 0.00000 -0.22309 -0.22335 1.91724 D9 -2.13819 -0.00038 0.00000 -0.21785 -0.21747 -2.35566 D10 -1.91109 0.00051 0.00000 -0.18453 -0.18446 -2.09556 D11 0.15696 0.00025 0.00000 -0.23704 -0.23722 -0.08027 D12 2.16136 0.00022 0.00000 -0.23180 -0.23134 1.93002 D13 2.35638 0.00040 0.00000 -0.18132 -0.18179 2.17459 D14 -1.85875 0.00015 0.00000 -0.23384 -0.23455 -2.09330 D15 0.14565 0.00011 0.00000 -0.22860 -0.22866 -0.08302 D16 -1.46262 0.00123 0.00000 0.06854 0.06946 -1.39316 D17 2.73605 -0.00018 0.00000 0.06404 0.06391 2.79996 D18 0.70061 0.00027 0.00000 0.05980 0.06003 0.76064 D19 2.93194 0.00219 0.00000 0.08347 0.08416 3.01610 D20 0.84742 0.00077 0.00000 0.07897 0.07861 0.92603 D21 -1.18802 0.00123 0.00000 0.07473 0.07473 -1.11329 D22 -3.05960 0.00124 0.00000 0.08309 0.08281 -2.97679 D23 1.09404 0.00125 0.00000 0.12198 0.12175 1.21579 D24 -0.87118 0.00128 0.00000 0.12574 0.12509 -0.74609 D25 -1.04545 0.00064 0.00000 0.14832 0.14902 -0.89644 D26 3.10819 0.00065 0.00000 0.18721 0.18795 -2.98704 D27 1.14297 0.00067 0.00000 0.19097 0.19129 1.33426 D28 2.74931 -0.00110 0.00000 0.00536 0.00406 2.75336 D29 -1.52218 -0.00114 0.00000 0.00248 0.00086 -1.52132 D30 0.50983 -0.00086 0.00000 0.00982 0.00834 0.51817 D31 -1.52870 0.00014 0.00000 0.07367 0.07369 -1.45502 D32 0.48299 0.00009 0.00000 0.07079 0.07049 0.55348 D33 2.51500 0.00037 0.00000 0.07813 0.07797 2.59298 D34 0.53703 -0.00038 0.00000 -0.06301 -0.06460 0.47242 D35 2.07110 -0.00067 0.00000 -0.01089 -0.01164 2.05946 D36 -1.33256 0.00039 0.00000 -0.03896 -0.03943 -1.37199 D37 -1.46590 0.00017 0.00000 -0.06116 -0.06199 -1.52789 D38 0.06818 -0.00011 0.00000 -0.00903 -0.00903 0.05915 D39 2.94770 0.00095 0.00000 -0.03710 -0.03681 2.91089 D40 1.99175 0.00082 0.00000 -0.01531 -0.01643 1.97532 D41 -2.75736 0.00053 0.00000 0.03681 0.03653 -2.72083 D42 0.12216 0.00159 0.00000 0.00875 0.00875 0.13091 Item Value Threshold Converged? Maximum Force 0.004507 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.334272 0.001800 NO RMS Displacement 0.095084 0.001200 NO Predicted change in Energy=-5.155625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020142 -1.089387 0.130463 2 6 0 0.481031 -1.102114 -0.065344 3 6 0 -0.612703 1.439908 0.211518 4 6 0 -1.619377 0.333031 0.208714 5 1 0 -1.393930 -1.585858 -0.770321 6 1 0 -1.379175 -1.687254 0.965518 7 1 0 -2.210051 0.546765 -0.688414 8 1 0 -2.331094 0.396415 1.031093 9 1 0 -1.139256 2.379092 0.440309 10 1 0 0.825872 -2.111098 0.216530 11 6 0 0.853960 1.131396 1.659334 12 1 0 1.616918 1.743650 1.231041 13 1 0 0.066452 1.652231 2.193555 14 6 0 1.065517 -0.182909 1.890646 15 1 0 2.025605 -0.615901 1.695395 16 1 0 0.389035 -0.745452 2.505934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513943 0.000000 3 C 2.563183 2.781147 0.000000 4 C 1.545470 2.558606 1.496187 0.000000 5 H 1.094355 2.060699 3.275604 2.165980 0.000000 6 H 1.087964 2.205772 3.306831 2.170714 1.738860 7 H 2.182530 3.216977 2.039387 1.095179 2.284917 8 H 2.176542 3.369839 2.171047 1.089434 2.837741 9 H 3.484328 3.872959 1.100759 2.114360 4.153470 10 H 2.111650 1.102913 3.831340 3.457321 2.485412 11 C 3.283532 2.846429 2.083855 2.976421 4.282488 12 H 4.023860 3.327044 2.470404 3.675405 4.914904 13 H 3.599097 3.586212 2.105898 2.919230 4.626283 14 C 2.875746 2.238853 2.875662 3.209945 3.885601 15 H 3.456844 2.392136 3.659086 4.049270 4.325944 16 H 2.783331 2.597526 3.323195 3.236366 3.823492 6 7 8 9 10 6 H 0.000000 7 H 2.901153 0.000000 8 H 2.291752 1.730306 0.000000 9 H 4.107137 2.403755 2.387574 0.000000 10 H 2.367035 4.135213 4.113097 4.906487 0.000000 11 C 3.662384 3.904085 3.328581 2.648712 3.549119 12 H 4.562694 4.445507 4.176340 2.936927 4.063751 13 H 3.840582 3.835396 2.945610 2.248540 4.318332 14 C 3.015863 4.232413 3.551255 3.678091 2.564763 15 H 3.643218 4.997511 4.521826 4.534487 2.421160 16 H 2.527140 4.316125 3.298199 4.045400 2.701330 11 12 13 14 15 11 C 0.000000 12 H 1.067892 0.000000 13 H 1.084817 1.827220 0.000000 14 C 1.351170 2.109680 2.111308 0.000000 15 H 2.104068 2.439289 3.038234 1.071156 0.000000 16 H 2.110793 3.054288 2.439370 1.073621 1.830879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321808 -0.768597 0.202267 2 6 0 -0.280457 -1.348397 -0.731244 3 6 0 -0.195950 1.422352 -0.506318 4 6 0 -1.307779 0.775800 0.258130 5 1 0 -2.266225 -1.101929 -0.238844 6 1 0 -1.310036 -1.174247 1.211710 7 1 0 -2.201752 1.182046 -0.226836 8 1 0 -1.374088 1.115230 1.291211 9 1 0 -0.187871 2.494108 -0.255429 10 1 0 -0.162532 -2.408435 -0.450479 11 6 0 1.652923 0.607260 0.003335 12 1 0 2.184968 0.880590 -0.881318 13 1 0 1.505013 1.394463 0.734952 14 6 0 1.547302 -0.686245 0.379301 15 1 0 2.045161 -1.451719 -0.180664 16 1 0 1.201971 -0.943144 1.362871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4795228 3.3659867 2.2502155 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 221.9508221589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999343 -0.003126 0.001952 -0.036053 Ang= -4.15 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=4723860. 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) = -231.391016307 A.U. after 15 cycles NFock= 15 Conv=0.92D-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 0.000513357 -0.000253275 0.001476125 2 6 0.000313699 -0.001557092 -0.003365370 3 6 -0.002745938 0.001682535 -0.003596480 4 6 0.000828965 -0.000392349 0.001659204 5 1 0.000718034 0.000138294 -0.000298539 6 1 -0.000449851 -0.000145881 -0.000268863 7 1 0.000410510 0.000236218 -0.000627283 8 1 -0.000325819 -0.000010869 -0.000247028 9 1 0.000516310 0.000138194 0.001254242 10 1 -0.000991246 -0.000248514 0.000911754 11 6 -0.000354279 -0.001044595 0.001154376 12 1 -0.000287041 -0.000183682 -0.000751760 13 1 0.000379373 0.000471612 0.000781264 14 6 0.002250166 0.002482099 0.003687441 15 1 -0.000354011 -0.000573602 -0.000608508 16 1 -0.000422228 -0.000739093 -0.001160574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687441 RMS 0.001295980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001967500 RMS 0.000539324 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06913 0.00043 0.00331 0.00850 0.01148 Eigenvalues --- 0.01789 0.01960 0.02375 0.03026 0.03609 Eigenvalues --- 0.04090 0.04214 0.04468 0.04672 0.04892 Eigenvalues --- 0.05185 0.06626 0.06791 0.09154 0.09641 Eigenvalues --- 0.09902 0.10085 0.11011 0.11264 0.12158 Eigenvalues --- 0.14197 0.16036 0.22692 0.28763 0.28805 Eigenvalues --- 0.29095 0.29365 0.29381 0.29509 0.29876 Eigenvalues --- 0.29979 0.30242 0.30700 0.31186 0.33406 Eigenvalues --- 0.35551 0.85362 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 -0.62364 -0.48181 0.18697 -0.17852 0.16442 D24 D31 D23 D33 D22 1 -0.15823 0.13790 -0.13576 0.12888 -0.12848 RFO step: Lambda0=2.184325894D-04 Lambda=-3.54154523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02657249 RMS(Int)= 0.00042927 Iteration 2 RMS(Cart)= 0.00051667 RMS(Int)= 0.00014323 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86094 -0.00047 0.00000 -0.00257 -0.00245 2.85849 R2 2.92052 0.00090 0.00000 -0.00026 -0.00024 2.92028 R3 2.06803 -0.00006 0.00000 0.00197 0.00197 2.07000 R4 2.05595 0.00002 0.00000 0.00027 0.00027 2.05622 R5 2.08420 0.00015 0.00000 0.00014 0.00014 2.08434 R6 4.23082 0.00188 0.00000 -0.02505 -0.02513 4.20569 R7 2.82738 0.00004 0.00000 -0.00630 -0.00639 2.82100 R8 2.08013 0.00013 0.00000 -0.00268 -0.00268 2.07745 R9 3.93792 0.00197 0.00000 -0.07192 -0.07190 3.86601 R10 2.06959 0.00034 0.00000 0.00247 0.00247 2.07206 R11 2.05873 0.00003 0.00000 0.00015 0.00015 2.05888 R12 2.01802 -0.00001 0.00000 0.00096 0.00096 2.01898 R13 2.05001 0.00034 0.00000 0.00372 0.00372 2.05373 R14 2.55334 0.00028 0.00000 0.00836 0.00839 2.56173 R15 2.02419 0.00003 0.00000 -0.00060 -0.00060 2.02359 R16 2.02885 -0.00001 0.00000 0.00022 0.00022 2.02907 A1 1.98095 0.00061 0.00000 0.00583 0.00575 1.98670 A2 1.80124 -0.00080 0.00000 -0.01335 -0.01334 1.78790 A3 2.00631 0.00024 0.00000 0.00944 0.00942 2.01573 A4 1.90370 0.00027 0.00000 -0.00451 -0.00440 1.89930 A5 1.91661 -0.00047 0.00000 0.00092 0.00076 1.91736 A6 1.84394 0.00012 0.00000 -0.00058 -0.00055 1.84339 A7 1.85945 -0.00038 0.00000 -0.00742 -0.00748 1.85197 A8 1.71370 -0.00089 0.00000 0.01459 0.01422 1.72792 A9 1.64155 0.00011 0.00000 -0.00009 0.00016 1.64171 A10 1.88572 0.00098 0.00000 0.01317 0.01326 1.89899 A11 1.94478 -0.00139 0.00000 0.01994 0.01967 1.96445 A12 1.89503 -0.00032 0.00000 -0.00704 -0.00724 1.88780 A13 2.00436 0.00091 0.00000 0.00319 0.00285 2.00722 A14 1.92545 0.00007 0.00000 -0.00528 -0.00522 1.92024 A15 1.92311 -0.00052 0.00000 0.00110 0.00110 1.92422 A16 1.79265 -0.00076 0.00000 -0.01257 -0.01247 1.78018 A17 1.97697 0.00003 0.00000 0.01052 0.01058 1.98755 A18 1.82829 0.00021 0.00000 0.00133 0.00134 1.82963 A19 1.71057 -0.00055 0.00000 0.00567 0.00569 1.71625 A20 1.32857 0.00025 0.00000 0.02438 0.02461 1.35318 A21 1.95320 0.00044 0.00000 0.01439 0.01427 1.96747 A22 2.02738 -0.00005 0.00000 -0.00376 -0.00414 2.02324 A23 2.11120 0.00004 0.00000 -0.00785 -0.00803 2.10317 A24 2.09021 -0.00004 0.00000 -0.00382 -0.00438 2.08583 A25 1.78127 0.00045 0.00000 0.00845 0.00813 1.78940 A26 1.47945 -0.00075 0.00000 0.00985 0.01008 1.48953 A27 1.69216 -0.00061 0.00000 -0.03562 -0.03564 1.65653 A28 2.09709 0.00077 0.00000 0.00429 0.00413 2.10122 A29 2.10497 -0.00025 0.00000 0.00316 0.00319 2.10815 A30 2.04589 -0.00027 0.00000 -0.00257 -0.00260 2.04329 D1 2.82997 -0.00037 0.00000 -0.00829 -0.00842 2.82155 D2 1.14167 -0.00014 0.00000 -0.01147 -0.01163 1.13003 D3 -1.39537 -0.00024 0.00000 -0.01903 -0.01906 -1.41443 D4 -3.08366 -0.00001 0.00000 -0.02221 -0.02228 -3.10594 D5 0.60312 -0.00047 0.00000 -0.02354 -0.02363 0.57950 D6 -1.08518 -0.00024 0.00000 -0.02672 -0.02684 -1.11202 D7 -0.09805 -0.00003 0.00000 -0.02185 -0.02185 -0.11990 D8 1.91724 -0.00038 0.00000 -0.03944 -0.03943 1.87781 D9 -2.35566 -0.00038 0.00000 -0.04025 -0.04019 -2.39585 D10 -2.09556 0.00043 0.00000 -0.00588 -0.00592 -2.10148 D11 -0.08027 0.00009 0.00000 -0.02347 -0.02350 -0.10377 D12 1.93002 0.00009 0.00000 -0.02427 -0.02426 1.90576 D13 2.17459 0.00040 0.00000 -0.00316 -0.00322 2.17138 D14 -2.09330 0.00005 0.00000 -0.02075 -0.02079 -2.11409 D15 -0.08302 0.00005 0.00000 -0.02155 -0.02155 -0.10457 D16 -1.39316 0.00056 0.00000 0.04554 0.04546 -1.34770 D17 2.79996 -0.00010 0.00000 0.03911 0.03899 2.83895 D18 0.76064 0.00022 0.00000 0.03934 0.03929 0.79993 D19 3.01610 0.00103 0.00000 0.05136 0.05133 3.06742 D20 0.92603 0.00038 0.00000 0.04493 0.04486 0.97089 D21 -1.11329 0.00070 0.00000 0.04517 0.04516 -1.06813 D22 -2.97679 0.00070 0.00000 0.01538 0.01531 -2.96149 D23 1.21579 0.00064 0.00000 0.02848 0.02838 1.24416 D24 -0.74609 0.00081 0.00000 0.02951 0.02942 -0.71668 D25 -0.89644 0.00010 0.00000 0.02687 0.02703 -0.86941 D26 -2.98704 0.00004 0.00000 0.03998 0.04010 -2.94695 D27 1.33426 0.00021 0.00000 0.04100 0.04114 1.37540 D28 2.75336 -0.00031 0.00000 0.00893 0.00882 2.76219 D29 -1.52132 -0.00024 0.00000 0.00485 0.00469 -1.51663 D30 0.51817 -0.00023 0.00000 0.00761 0.00759 0.52576 D31 -1.45502 -0.00014 0.00000 0.03264 0.03256 -1.42246 D32 0.55348 -0.00007 0.00000 0.02856 0.02843 0.58191 D33 2.59298 -0.00006 0.00000 0.03132 0.03132 2.62430 D34 0.47242 -0.00011 0.00000 -0.02485 -0.02520 0.44722 D35 2.05946 -0.00055 0.00000 -0.00735 -0.00754 2.05192 D36 -1.37199 0.00042 0.00000 0.01185 0.01174 -1.36025 D37 -1.52789 0.00025 0.00000 -0.03913 -0.03925 -1.56714 D38 0.05915 -0.00019 0.00000 -0.02163 -0.02159 0.03756 D39 2.91089 0.00078 0.00000 -0.00243 -0.00231 2.90858 D40 1.97532 0.00042 0.00000 0.01107 0.01080 1.98612 D41 -2.72083 -0.00003 0.00000 0.02856 0.02846 -2.69237 D42 0.13091 0.00095 0.00000 0.04777 0.04774 0.17865 Item Value Threshold Converged? Maximum Force 0.001967 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.074854 0.001800 NO RMS Displacement 0.026493 0.001200 NO Predicted change in Energy=-7.465767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026369 -1.090762 0.141759 2 6 0 0.474129 -1.121028 -0.047176 3 6 0 -0.611343 1.436239 0.235705 4 6 0 -1.618801 0.335025 0.206927 5 1 0 -1.388634 -1.582772 -0.767409 6 1 0 -1.406366 -1.687045 0.968815 7 1 0 -2.170440 0.554826 -0.714845 8 1 0 -2.363749 0.397975 0.999474 9 1 0 -1.124828 2.380315 0.467224 10 1 0 0.800287 -2.130585 0.254471 11 6 0 0.838914 1.136317 1.647132 12 1 0 1.594114 1.766154 1.229455 13 1 0 0.060337 1.639863 2.214022 14 6 0 1.086036 -0.177260 1.873231 15 1 0 2.052474 -0.589946 1.667366 16 1 0 0.422899 -0.764805 2.479821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512648 0.000000 3 C 2.562578 2.792469 0.000000 4 C 1.545345 2.562228 1.492807 0.000000 5 H 1.095399 2.049836 3.274882 2.163390 0.000000 6 H 1.088105 2.211079 3.305210 2.171260 1.739443 7 H 2.179594 3.201252 2.027614 1.096486 2.276689 8 H 2.177292 3.384730 2.175376 1.089515 2.827736 9 H 3.487692 3.883384 1.099339 2.120136 4.159324 10 H 2.104900 1.102985 3.836050 3.454486 2.477037 11 C 3.271896 2.845936 2.045806 2.959159 4.264437 12 H 4.026410 3.349623 2.441398 3.662857 4.909130 13 H 3.596042 3.592598 2.099132 2.924131 4.623184 14 C 2.880058 2.225554 2.857615 3.217942 3.882324 15 H 3.472400 2.390162 3.640192 4.057920 4.330711 16 H 2.770047 2.552496 3.309125 3.247186 3.807260 6 7 8 9 10 6 H 0.000000 7 H 2.905944 0.000000 8 H 2.294522 1.732299 0.000000 9 H 4.107831 2.413089 2.397476 0.000000 10 H 2.361425 4.120221 4.118224 4.909129 0.000000 11 C 3.670527 3.869532 3.349875 2.606913 3.551569 12 H 4.582073 4.406754 4.193982 2.889781 4.094549 13 H 3.843186 3.838220 2.982215 2.237005 4.313194 14 C 3.051145 4.223591 3.604909 3.661416 2.552942 15 H 3.695290 4.981810 4.574395 4.511989 2.436762 16 H 2.545560 4.321195 3.362870 4.042003 2.638173 11 12 13 14 15 11 C 0.000000 12 H 1.068398 0.000000 13 H 1.086787 1.826963 0.000000 14 C 1.355609 2.109372 2.114269 0.000000 15 H 2.110242 2.439892 3.039653 1.070837 0.000000 16 H 2.116768 3.056291 2.446330 1.073737 1.829254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329078 -0.755484 0.202358 2 6 0 -0.287427 -1.360036 -0.712838 3 6 0 -0.167367 1.420986 -0.490615 4 6 0 -1.303727 0.789124 0.242807 5 1 0 -2.267104 -1.081557 -0.259898 6 1 0 -1.348682 -1.151470 1.215661 7 1 0 -2.172204 1.192940 -0.291011 8 1 0 -1.417662 1.141430 1.267473 9 1 0 -0.139310 2.492272 -0.245448 10 1 0 -0.184044 -2.414067 -0.404769 11 6 0 1.640486 0.604660 0.009986 12 1 0 2.187115 0.892623 -0.861650 13 1 0 1.512960 1.374289 0.766633 14 6 0 1.545985 -0.700802 0.362849 15 1 0 2.047238 -1.454342 -0.209527 16 1 0 1.188468 -0.982808 1.335251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890025 3.3943970 2.2483377 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 222.2441812484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000498 0.002073 0.003952 Ang= 0.51 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=4723850. 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) = -231.391086180 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 -0.000292427 -0.000391823 -0.000597547 2 6 0.000228979 -0.000008969 0.000206794 3 6 -0.000333477 0.000233787 0.000148640 4 6 0.000266126 -0.000135107 0.000040311 5 1 -0.000057932 0.000119095 0.000292195 6 1 0.000137941 0.000125728 0.000106696 7 1 0.000068236 -0.000057217 -0.000077192 8 1 0.000079828 0.000160762 -0.000103597 9 1 0.000135088 -0.000013730 0.000255515 10 1 -0.000092586 -0.000134904 -0.000222868 11 6 -0.000197157 -0.000292298 -0.000159146 12 1 -0.000087417 -0.000064916 0.000020695 13 1 0.000172827 0.000003986 -0.000139853 14 6 -0.000059184 0.000000286 0.000150953 15 1 0.000073363 0.000243507 -0.000002526 16 1 -0.000042207 0.000211814 0.000080931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597547 RMS 0.000187734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276853 RMS 0.000110262 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06803 -0.00049 0.00331 0.00845 0.01244 Eigenvalues --- 0.01780 0.01992 0.02400 0.03032 0.03617 Eigenvalues --- 0.04095 0.04219 0.04484 0.04692 0.04896 Eigenvalues --- 0.05188 0.06647 0.06809 0.09167 0.09645 Eigenvalues --- 0.09941 0.10101 0.11017 0.11277 0.12168 Eigenvalues --- 0.14224 0.16111 0.22686 0.28765 0.28818 Eigenvalues --- 0.29096 0.29367 0.29381 0.29512 0.29879 Eigenvalues --- 0.29981 0.30237 0.30702 0.31219 0.33405 Eigenvalues --- 0.35565 0.85421 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.62836 0.47291 -0.19019 0.17985 -0.16194 D24 D31 D23 D33 D22 1 0.15490 -0.13955 0.13300 -0.12940 0.12613 RFO step: Lambda0=5.780946478D-09 Lambda=-5.68468847D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07189933 RMS(Int)= 0.00639097 Iteration 2 RMS(Cart)= 0.00585045 RMS(Int)= 0.00065990 Iteration 3 RMS(Cart)= 0.00003743 RMS(Int)= 0.00065876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85849 0.00012 0.00000 0.00288 0.00302 2.86151 R2 2.92028 0.00008 0.00000 -0.00377 -0.00414 2.91614 R3 2.07000 -0.00028 0.00000 -0.00456 -0.00456 2.06544 R4 2.05622 -0.00004 0.00000 -0.00014 -0.00014 2.05608 R5 2.08434 0.00004 0.00000 0.00037 0.00037 2.08471 R6 4.20569 0.00025 0.00000 0.00873 0.00888 4.21457 R7 2.82100 -0.00012 0.00000 -0.00907 -0.00949 2.81151 R8 2.07745 -0.00002 0.00000 -0.00353 -0.00353 2.07392 R9 3.86601 -0.00027 0.00000 -0.04878 -0.04874 3.81727 R10 2.07206 0.00002 0.00000 0.00640 0.00640 2.07846 R11 2.05888 -0.00012 0.00000 -0.00186 -0.00186 2.05703 R12 2.01898 -0.00011 0.00000 -0.00058 -0.00058 2.01840 R13 2.05373 -0.00019 0.00000 0.00125 0.00125 2.05497 R14 2.56173 -0.00027 0.00000 0.00372 0.00414 2.56587 R15 2.02359 -0.00003 0.00000 0.00072 0.00072 2.02430 R16 2.02907 -0.00004 0.00000 -0.00068 -0.00068 2.02839 A1 1.98670 -0.00009 0.00000 -0.00414 -0.00666 1.98003 A2 1.78790 0.00017 0.00000 0.02220 0.02291 1.81081 A3 2.01573 -0.00006 0.00000 -0.01194 -0.01124 2.00449 A4 1.89930 -0.00002 0.00000 0.00476 0.00544 1.90474 A5 1.91736 0.00001 0.00000 -0.00636 -0.00586 1.91150 A6 1.84339 0.00002 0.00000 -0.00094 -0.00117 1.84222 A7 1.85197 -0.00002 0.00000 -0.00616 -0.00579 1.84618 A8 1.72792 -0.00009 0.00000 -0.01342 -0.01481 1.71310 A9 1.64171 0.00021 0.00000 0.00036 0.00072 1.64243 A10 1.89899 0.00020 0.00000 0.01822 0.01887 1.91786 A11 1.96445 -0.00014 0.00000 0.04253 0.04009 2.00454 A12 1.88780 -0.00011 0.00000 -0.00714 -0.00753 1.88026 A13 2.00722 0.00021 0.00000 0.00770 0.00412 2.01134 A14 1.92024 -0.00007 0.00000 -0.01384 -0.01344 1.90680 A15 1.92422 0.00003 0.00000 0.01121 0.01179 1.93601 A16 1.78018 -0.00002 0.00000 -0.04077 -0.04000 1.74019 A17 1.98755 -0.00021 0.00000 0.02386 0.02470 2.01225 A18 1.82963 0.00004 0.00000 0.00560 0.00556 1.83519 A19 1.71625 -0.00009 0.00000 -0.00990 -0.00992 1.70633 A20 1.35318 -0.00011 0.00000 0.00031 0.00082 1.35399 A21 1.96747 0.00021 0.00000 0.02515 0.02447 1.99194 A22 2.02324 -0.00003 0.00000 -0.00410 -0.00416 2.01908 A23 2.10317 0.00000 0.00000 -0.00200 -0.00146 2.10171 A24 2.08583 0.00002 0.00000 -0.00087 -0.00147 2.08436 A25 1.78940 -0.00004 0.00000 -0.01364 -0.01358 1.77582 A26 1.48953 0.00005 0.00000 0.00591 0.00612 1.49565 A27 1.65653 0.00012 0.00000 0.01947 0.01920 1.67573 A28 2.10122 -0.00009 0.00000 -0.00627 -0.00595 2.09526 A29 2.10815 -0.00011 0.00000 -0.00064 -0.00092 2.10723 A30 2.04329 0.00017 0.00000 0.00404 0.00393 2.04722 D1 2.82155 0.00006 0.00000 0.07115 0.07086 2.89241 D2 1.13003 -0.00012 0.00000 0.07613 0.07571 1.20574 D3 -1.41443 0.00009 0.00000 0.08841 0.08824 -1.32619 D4 -3.10594 -0.00010 0.00000 0.09339 0.09308 -3.01286 D5 0.57950 0.00019 0.00000 0.09564 0.09581 0.67531 D6 -1.11202 0.00000 0.00000 0.10062 0.10065 -1.01136 D7 -0.11990 0.00003 0.00000 -0.14625 -0.14607 -0.26598 D8 1.87781 0.00009 0.00000 -0.20236 -0.20251 1.67530 D9 -2.39585 0.00011 0.00000 -0.19713 -0.19686 -2.59272 D10 -2.10148 -0.00011 0.00000 -0.17422 -0.17397 -2.27545 D11 -0.10377 -0.00005 0.00000 -0.23034 -0.23041 -0.33417 D12 1.90576 -0.00003 0.00000 -0.22510 -0.22476 1.68100 D13 2.17138 -0.00012 0.00000 -0.17227 -0.17239 1.99899 D14 -2.11409 -0.00006 0.00000 -0.22839 -0.22882 -2.34292 D15 -0.10457 -0.00004 0.00000 -0.22315 -0.22318 -0.32775 D16 -1.34770 0.00004 0.00000 0.01153 0.01224 -1.33547 D17 2.83895 0.00012 0.00000 0.01719 0.01754 2.85649 D18 0.79993 -0.00005 0.00000 0.01373 0.01394 0.81386 D19 3.06742 0.00003 0.00000 0.01940 0.01979 3.08721 D20 0.97089 0.00011 0.00000 0.02506 0.02509 0.99598 D21 -1.06813 -0.00006 0.00000 0.02160 0.02149 -1.04665 D22 -2.96149 0.00013 0.00000 0.10096 0.10067 -2.86082 D23 1.24416 0.00012 0.00000 0.14043 0.14015 1.38431 D24 -0.71668 0.00017 0.00000 0.14713 0.14681 -0.56986 D25 -0.86941 0.00003 0.00000 0.13114 0.13144 -0.73797 D26 -2.94695 0.00002 0.00000 0.17060 0.17092 -2.77603 D27 1.37540 0.00007 0.00000 0.17730 0.17759 1.55298 D28 2.76219 -0.00008 0.00000 -0.04737 -0.04785 2.71433 D29 -1.51663 -0.00011 0.00000 -0.04981 -0.05031 -1.56694 D30 0.52576 -0.00013 0.00000 -0.05151 -0.05228 0.47349 D31 -1.42246 0.00000 0.00000 -0.00298 -0.00322 -1.42568 D32 0.58191 -0.00002 0.00000 -0.00542 -0.00568 0.57623 D33 2.62430 -0.00004 0.00000 -0.00712 -0.00765 2.61666 D34 0.44722 0.00006 0.00000 -0.00008 -0.00061 0.44661 D35 2.05192 0.00008 0.00000 -0.00270 -0.00279 2.04913 D36 -1.36025 -0.00002 0.00000 -0.01455 -0.01466 -1.37491 D37 -1.56714 0.00001 0.00000 -0.00636 -0.00676 -1.57389 D38 0.03756 0.00002 0.00000 -0.00898 -0.00894 0.02862 D39 2.90858 -0.00008 0.00000 -0.02083 -0.02081 2.88777 D40 1.98612 0.00005 0.00000 0.01385 0.01334 1.99946 D41 -2.69237 0.00006 0.00000 0.01123 0.01115 -2.68122 D42 0.17865 -0.00003 0.00000 -0.00062 -0.00071 0.17794 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.290922 0.001800 NO RMS Displacement 0.073551 0.001200 NO Predicted change in Energy=-3.027246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034458 -1.081890 0.175751 2 6 0 0.460143 -1.112400 -0.065460 3 6 0 -0.634994 1.443893 0.293049 4 6 0 -1.627995 0.342552 0.172622 5 1 0 -1.445235 -1.643013 -0.667470 6 1 0 -1.364643 -1.611383 1.067055 7 1 0 -2.031505 0.565092 -0.826064 8 1 0 -2.480980 0.409777 0.845525 9 1 0 -1.143630 2.376698 0.568006 10 1 0 0.789085 -2.126555 0.217898 11 6 0 0.831063 1.121093 1.644688 12 1 0 1.566129 1.767617 1.217488 13 1 0 0.064815 1.608756 2.242673 14 6 0 1.109942 -0.190438 1.858538 15 1 0 2.080535 -0.577778 1.623124 16 1 0 0.480389 -0.789508 2.488550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514247 0.000000 3 C 2.559865 2.804012 0.000000 4 C 1.543157 2.556147 1.487785 0.000000 5 H 1.092986 2.067469 3.332877 2.163706 0.000000 6 H 1.088029 2.204862 3.235148 2.165000 1.736684 7 H 2.170320 3.098517 1.993727 1.099872 2.290107 8 H 2.183138 3.434693 2.186845 1.088531 2.752429 9 H 3.482472 3.891936 1.097469 2.128071 4.216093 10 H 2.102002 1.103180 3.844704 3.455549 2.451505 11 C 3.238994 2.837372 2.020012 2.969861 4.262381 12 H 3.995993 3.341206 2.409217 3.650341 4.924812 13 H 3.566531 3.590049 2.077967 2.958714 4.617703 14 C 2.867911 2.230252 2.857726 3.259248 3.875516 15 H 3.471628 2.400585 3.637354 4.087072 4.337349 16 H 2.780160 2.574420 3.324512 3.330221 3.794333 6 7 8 9 10 6 H 0.000000 7 H 2.960683 0.000000 8 H 2.319562 1.737919 0.000000 9 H 4.025256 2.452278 2.394640 0.000000 10 H 2.371712 4.036155 4.185716 4.912968 0.000000 11 C 3.552634 3.822047 3.480555 2.575888 3.547494 12 H 4.475455 4.308729 4.284994 2.852297 4.094821 13 H 3.714124 3.860173 3.141758 2.203312 4.310085 14 C 2.961268 4.200786 3.779044 3.651609 2.557968 15 H 3.639616 4.920726 4.731526 4.498604 2.457888 16 H 2.469873 4.373925 3.592704 4.043611 2.653083 11 12 13 14 15 11 C 0.000000 12 H 1.068089 0.000000 13 H 1.087445 1.824879 0.000000 14 C 1.357799 2.110221 2.115880 0.000000 15 H 2.108982 2.435166 3.037745 1.071215 0.000000 16 H 2.117893 3.055048 2.446390 1.073376 1.831463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285525 -0.789670 0.231224 2 6 0 -0.254625 -1.364027 -0.717619 3 6 0 -0.198561 1.426373 -0.447428 4 6 0 -1.353332 0.751763 0.204423 5 1 0 -2.231393 -1.196308 -0.135651 6 1 0 -1.200502 -1.132010 1.260486 7 1 0 -2.159556 1.067556 -0.473806 8 1 0 -1.631841 1.145680 1.180212 9 1 0 -0.183973 2.489076 -0.173770 10 1 0 -0.124426 -2.417496 -0.417191 11 6 0 1.608398 0.648269 0.010726 12 1 0 2.130453 0.971319 -0.863294 13 1 0 1.474502 1.400320 0.784696 14 6 0 1.577455 -0.667066 0.346218 15 1 0 2.100260 -1.385664 -0.251941 16 1 0 1.263615 -0.976322 1.324994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5005809 3.4043835 2.2435286 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 222.4056644670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.000411 -0.000034 -0.015814 Ang= 1.81 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=4723904. 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) = -231.390949061 A.U. after 16 cycles NFock= 16 Conv=0.36D-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 -0.000228503 0.000782852 0.000925409 2 6 0.000118157 -0.000019460 0.001041888 3 6 0.000711992 -0.000593115 0.002857250 4 6 -0.000859052 0.000272924 -0.002199314 5 1 -0.000245039 -0.000032063 -0.000765459 6 1 -0.000063422 -0.000224990 -0.000180435 7 1 -0.000417156 -0.000679044 0.000274837 8 1 0.000464362 -0.000092643 0.000609160 9 1 -0.000556959 0.000321179 -0.001592860 10 1 0.000382090 0.000425511 0.000365365 11 6 -0.000135638 0.001180688 -0.001270762 12 1 0.000608140 0.000003783 0.000641662 13 1 0.000295906 -0.000167691 0.000816503 14 6 0.000112157 -0.001052342 -0.001684828 15 1 -0.000174184 -0.000082233 0.000497938 16 1 -0.000012851 -0.000043355 -0.000336353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857250 RMS 0.000812592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001348401 RMS 0.000408481 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 13 14 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06638 0.00041 0.00315 0.00640 0.01317 Eigenvalues --- 0.01761 0.01947 0.02439 0.03025 0.03627 Eigenvalues --- 0.04032 0.04209 0.04454 0.04694 0.04901 Eigenvalues --- 0.05171 0.06549 0.06857 0.09149 0.09644 Eigenvalues --- 0.09949 0.10098 0.10987 0.11252 0.12151 Eigenvalues --- 0.14206 0.15896 0.22388 0.28757 0.28811 Eigenvalues --- 0.29095 0.29366 0.29380 0.29513 0.29878 Eigenvalues --- 0.29983 0.30173 0.30698 0.31195 0.33330 Eigenvalues --- 0.35509 0.85430 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.62894 0.48274 -0.19357 0.17494 -0.15926 D24 D31 D23 D33 D22 1 0.15287 -0.13390 0.13120 -0.12323 0.12080 RFO step: Lambda0=3.369454262D-05 Lambda=-3.60296853D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02790455 RMS(Int)= 0.00059299 Iteration 2 RMS(Cart)= 0.00064461 RMS(Int)= 0.00009108 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00009108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86151 0.00039 0.00000 0.00052 0.00054 2.86205 R2 2.91614 -0.00052 0.00000 0.00196 0.00195 2.91809 R3 2.06544 0.00070 0.00000 0.00240 0.00240 2.06784 R4 2.05608 -0.00002 0.00000 -0.00001 -0.00001 2.05606 R5 2.08471 -0.00018 0.00000 -0.00061 -0.00061 2.08410 R6 4.21457 -0.00135 0.00000 -0.02484 -0.02480 4.18976 R7 2.81151 0.00072 0.00000 0.00473 0.00470 2.81621 R8 2.07392 0.00013 0.00000 0.00243 0.00243 2.07634 R9 3.81727 0.00052 0.00000 0.06749 0.06746 3.88473 R10 2.07846 -0.00023 0.00000 -0.00375 -0.00375 2.07470 R11 2.05703 0.00001 0.00000 0.00071 0.00071 2.05774 R12 2.01840 0.00016 0.00000 0.00033 0.00033 2.01873 R13 2.05497 0.00017 0.00000 -0.00175 -0.00175 2.05322 R14 2.56587 0.00070 0.00000 -0.00334 -0.00333 2.56253 R15 2.02430 -0.00024 0.00000 -0.00108 -0.00108 2.02323 R16 2.02839 -0.00017 0.00000 -0.00010 -0.00010 2.02829 A1 1.98003 0.00001 0.00000 0.00444 0.00414 1.98417 A2 1.81081 0.00005 0.00000 -0.01019 -0.01008 1.80073 A3 2.00449 -0.00004 0.00000 0.00467 0.00471 2.00920 A4 1.90474 -0.00020 0.00000 -0.00417 -0.00412 1.90062 A5 1.91150 0.00012 0.00000 0.00254 0.00261 1.91411 A6 1.84222 0.00004 0.00000 0.00116 0.00114 1.84335 A7 1.84618 0.00018 0.00000 0.00236 0.00252 1.84870 A8 1.71310 0.00054 0.00000 0.01504 0.01487 1.72797 A9 1.64243 -0.00040 0.00000 -0.01202 -0.01202 1.63041 A10 1.91786 -0.00075 0.00000 -0.01163 -0.01139 1.90647 A11 2.00454 0.00080 0.00000 -0.01951 -0.01972 1.98482 A12 1.88026 0.00086 0.00000 0.02062 0.02056 1.90082 A13 2.01134 -0.00034 0.00000 0.00078 0.00031 2.01165 A14 1.90680 -0.00039 0.00000 0.00507 0.00504 1.91184 A15 1.93601 0.00010 0.00000 -0.00608 -0.00610 1.92991 A16 1.74019 0.00078 0.00000 0.02129 0.02133 1.76152 A17 2.01225 -0.00014 0.00000 -0.01571 -0.01563 1.99662 A18 1.83519 0.00007 0.00000 -0.00091 -0.00084 1.83435 A19 1.70633 0.00088 0.00000 -0.00231 -0.00231 1.70402 A20 1.35399 0.00074 0.00000 0.00097 0.00109 1.35508 A21 1.99194 -0.00096 0.00000 -0.01371 -0.01386 1.97808 A22 2.01908 0.00020 0.00000 0.00244 0.00240 2.02148 A23 2.10171 -0.00013 0.00000 0.00141 0.00141 2.10312 A24 2.08436 -0.00029 0.00000 0.00319 0.00308 2.08744 A25 1.77582 0.00061 0.00000 0.01530 0.01529 1.79111 A26 1.49565 -0.00001 0.00000 0.00334 0.00332 1.49897 A27 1.67573 -0.00050 0.00000 -0.01585 -0.01586 1.65987 A28 2.09526 0.00010 0.00000 0.00186 0.00187 2.09713 A29 2.10723 0.00000 0.00000 -0.00129 -0.00130 2.10593 A30 2.04722 -0.00013 0.00000 -0.00141 -0.00141 2.04581 D1 2.89241 -0.00015 0.00000 -0.02722 -0.02720 2.86521 D2 1.20574 0.00008 0.00000 -0.01950 -0.01948 1.18627 D3 -1.32619 -0.00035 0.00000 -0.03633 -0.03634 -1.36253 D4 -3.01286 -0.00011 0.00000 -0.02861 -0.02861 -3.04147 D5 0.67531 -0.00029 0.00000 -0.03902 -0.03899 0.63631 D6 -1.01136 -0.00005 0.00000 -0.03130 -0.03127 -1.04263 D7 -0.26598 -0.00028 0.00000 0.04818 0.04822 -0.21776 D8 1.67530 0.00024 0.00000 0.07824 0.07823 1.75353 D9 -2.59272 0.00015 0.00000 0.07666 0.07670 -2.51602 D10 -2.27545 -0.00023 0.00000 0.06086 0.06091 -2.21454 D11 -0.33417 0.00029 0.00000 0.09092 0.09092 -0.24325 D12 1.68100 0.00020 0.00000 0.08934 0.08939 1.77038 D13 1.99899 -0.00023 0.00000 0.06039 0.06041 2.05940 D14 -2.34292 0.00029 0.00000 0.09045 0.09042 -2.25250 D15 -0.32775 0.00020 0.00000 0.08888 0.08889 -0.23886 D16 -1.33547 0.00003 0.00000 0.00694 0.00709 -1.32838 D17 2.85649 -0.00009 0.00000 0.00388 0.00389 2.86038 D18 0.81386 0.00003 0.00000 0.00455 0.00455 0.81841 D19 3.08721 -0.00014 0.00000 0.00482 0.00497 3.09217 D20 0.99598 -0.00026 0.00000 0.00176 0.00177 0.99775 D21 -1.04665 -0.00014 0.00000 0.00243 0.00242 -1.04422 D22 -2.86082 -0.00067 0.00000 -0.04385 -0.04393 -2.90475 D23 1.38431 -0.00054 0.00000 -0.06328 -0.06342 1.32089 D24 -0.56986 -0.00102 0.00000 -0.06865 -0.06866 -0.63853 D25 -0.73797 0.00044 0.00000 -0.03958 -0.03950 -0.77747 D26 -2.77603 0.00058 0.00000 -0.05901 -0.05898 -2.83501 D27 1.55298 0.00009 0.00000 -0.06437 -0.06423 1.48875 D28 2.71433 -0.00005 0.00000 0.02552 0.02554 2.73987 D29 -1.56694 0.00003 0.00000 0.02848 0.02846 -1.53848 D30 0.47349 0.00002 0.00000 0.03262 0.03255 0.50604 D31 -1.42568 0.00017 0.00000 0.01284 0.01278 -1.41290 D32 0.57623 0.00026 0.00000 0.01580 0.01570 0.59193 D33 2.61666 0.00024 0.00000 0.01994 0.01979 2.63645 D34 0.44661 -0.00015 0.00000 -0.01729 -0.01734 0.42927 D35 2.04913 0.00022 0.00000 -0.00399 -0.00398 2.04515 D36 -1.37491 0.00005 0.00000 -0.00769 -0.00768 -1.38259 D37 -1.57389 -0.00044 0.00000 -0.00326 -0.00330 -1.57720 D38 0.02862 -0.00008 0.00000 0.01004 0.01006 0.03868 D39 2.88777 -0.00025 0.00000 0.00634 0.00636 2.89413 D40 1.99946 0.00009 0.00000 -0.02233 -0.02242 1.97704 D41 -2.68122 0.00046 0.00000 -0.00902 -0.00905 -2.69026 D42 0.17794 0.00029 0.00000 -0.01272 -0.01275 0.16518 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.113577 0.001800 NO RMS Displacement 0.027907 0.001200 NO Predicted change in Energy=-1.798839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034521 -1.081692 0.166742 2 6 0 0.463851 -1.113652 -0.051590 3 6 0 -0.633387 1.447909 0.264662 4 6 0 -1.629704 0.343151 0.176490 5 1 0 -1.424549 -1.622770 -0.700732 6 1 0 -1.386243 -1.631484 1.037266 7 1 0 -2.090207 0.555420 -0.797282 8 1 0 -2.443638 0.412971 0.896459 9 1 0 -1.152749 2.385114 0.507904 10 1 0 0.791819 -2.123037 0.248192 11 6 0 0.841384 1.122194 1.659262 12 1 0 1.579259 1.770748 1.239611 13 1 0 0.066734 1.605220 2.248439 14 6 0 1.112482 -0.191589 1.857527 15 1 0 2.082634 -0.581352 1.626937 16 1 0 0.475495 -0.794636 2.476083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514533 0.000000 3 C 2.563080 2.804558 0.000000 4 C 1.544188 2.560717 1.490273 0.000000 5 H 1.094256 2.060738 3.314663 2.162510 0.000000 6 H 1.088022 2.208304 3.262877 2.167808 1.738442 7 H 2.173465 3.140871 2.011613 1.097885 2.279678 8 H 2.179935 3.418021 2.178824 1.088907 2.780972 9 H 3.485559 3.894586 1.098752 2.122955 4.194974 10 H 2.103937 1.102856 3.844885 3.457022 2.462319 11 C 3.256341 2.840520 2.055711 2.985264 4.270697 12 H 4.014886 3.351283 2.439376 3.669565 4.929884 13 H 3.572915 3.583308 2.109570 2.960353 4.619680 14 C 2.874137 2.217127 2.876323 3.260586 3.876789 15 H 3.478385 2.391914 3.653828 4.091449 4.336234 16 H 2.774096 2.547751 3.339013 3.318817 3.793168 6 7 8 9 10 6 H 0.000000 7 H 2.940014 0.000000 8 H 2.306015 1.736077 0.000000 9 H 4.058054 2.435183 2.388874 0.000000 10 H 2.368167 4.071023 4.161703 4.916526 0.000000 11 C 3.596101 3.866531 3.446191 2.626245 3.539082 12 H 4.517779 4.369317 4.259696 2.894255 4.094452 13 H 3.748910 3.876968 3.090513 2.263810 4.292625 14 C 2.998291 4.226494 3.732979 3.686755 2.534418 15 H 3.672001 4.957992 4.691419 4.529885 2.438018 16 H 2.497314 4.372687 3.531977 4.078691 2.613084 11 12 13 14 15 11 C 0.000000 12 H 1.068265 0.000000 13 H 1.086519 1.825614 0.000000 14 C 1.356035 2.109613 2.115401 0.000000 15 H 2.108036 2.436346 3.038291 1.070645 0.000000 16 H 2.115492 3.054235 2.445038 1.073325 1.830145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281936 -0.806030 0.222060 2 6 0 -0.230004 -1.364578 -0.713501 3 6 0 -0.230448 1.428776 -0.463063 4 6 0 -1.362153 0.736058 0.215391 5 1 0 -2.214934 -1.211196 -0.181366 6 1 0 -1.225747 -1.165410 1.247477 7 1 0 -2.206676 1.057140 -0.408339 8 1 0 -1.586817 1.111892 1.212383 9 1 0 -0.253029 2.496655 -0.205417 10 1 0 -0.077389 -2.412638 -0.405979 11 6 0 1.615942 0.665579 0.021008 12 1 0 2.140173 1.000895 -0.847286 13 1 0 1.461156 1.409893 0.797257 14 6 0 1.585613 -0.651892 0.340665 15 1 0 2.117984 -1.362811 -0.257212 16 1 0 1.263193 -0.971894 1.313121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4911108 3.3821443 2.2320853 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 222.0267132168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001548 -0.000031 -0.006128 Ang= -0.72 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=4723875. 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) = -231.391106919 A.U. after 15 cycles NFock= 15 Conv=0.64D-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 0.000033664 0.000061908 0.000102370 2 6 -0.000108208 0.000078088 -0.000109148 3 6 0.000135480 -0.000106941 -0.000257207 4 6 0.000038971 -0.000016775 0.000194229 5 1 0.000047039 -0.000040888 -0.000023180 6 1 -0.000050025 -0.000053348 -0.000036130 7 1 -0.000062778 0.000152589 -0.000037889 8 1 -0.000103175 -0.000096240 -0.000006090 9 1 0.000079674 -0.000008155 0.000077511 10 1 0.000058213 0.000046143 0.000048296 11 6 0.000118416 0.000053185 0.000192234 12 1 -0.000097178 -0.000008857 -0.000040562 13 1 -0.000077628 -0.000010536 -0.000160880 14 6 -0.000095634 0.000111501 -0.000009260 15 1 0.000070434 -0.000091784 -0.000044989 16 1 0.000012733 -0.000069890 0.000110693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257207 RMS 0.000092641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171129 RMS 0.000059488 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 13 14 15 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06451 0.00047 0.00256 0.00644 0.01203 Eigenvalues --- 0.01740 0.01904 0.02523 0.03006 0.03631 Eigenvalues --- 0.04017 0.04151 0.04449 0.04677 0.04907 Eigenvalues --- 0.05179 0.06501 0.07023 0.09023 0.09631 Eigenvalues --- 0.09966 0.10103 0.10866 0.11258 0.12151 Eigenvalues --- 0.14216 0.15958 0.22509 0.28754 0.28792 Eigenvalues --- 0.29094 0.29367 0.29381 0.29510 0.29879 Eigenvalues --- 0.29977 0.30200 0.30685 0.31188 0.33314 Eigenvalues --- 0.35512 0.85392 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.61987 0.48984 -0.20070 0.17855 -0.15980 D24 D23 D35 D31 D22 1 0.15389 0.13552 -0.12571 -0.12384 0.12254 RFO step: Lambda0=6.171847602D-09 Lambda=-1.61465363D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01820626 RMS(Int)= 0.00018787 Iteration 2 RMS(Cart)= 0.00022402 RMS(Int)= 0.00003929 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00001 0.00000 -0.00172 -0.00171 2.86034 R2 2.91809 -0.00001 0.00000 0.00055 0.00054 2.91863 R3 2.06784 0.00002 0.00000 0.00074 0.00074 2.06858 R4 2.05606 0.00001 0.00000 0.00007 0.00007 2.05613 R5 2.08410 -0.00001 0.00000 0.00011 0.00011 2.08420 R6 4.18976 0.00002 0.00000 0.01215 0.01214 4.20190 R7 2.81621 0.00002 0.00000 0.00140 0.00138 2.81759 R8 2.07634 -0.00003 0.00000 0.00003 0.00003 2.07637 R9 3.88473 -0.00008 0.00000 -0.01743 -0.01742 3.86731 R10 2.07470 0.00009 0.00000 -0.00014 -0.00014 2.07457 R11 2.05774 0.00007 0.00000 0.00052 0.00052 2.05825 R12 2.01873 -0.00006 0.00000 -0.00025 -0.00025 2.01847 R13 2.05322 -0.00004 0.00000 0.00030 0.00030 2.05352 R14 2.56253 -0.00003 0.00000 -0.00010 -0.00008 2.56245 R15 2.02323 0.00011 0.00000 0.00068 0.00068 2.02390 R16 2.02829 0.00010 0.00000 0.00065 0.00065 2.02894 A1 1.98417 -0.00004 0.00000 0.00106 0.00092 1.98509 A2 1.80073 -0.00003 0.00000 -0.00549 -0.00546 1.79527 A3 2.00920 0.00003 0.00000 0.00274 0.00279 2.01199 A4 1.90062 0.00004 0.00000 0.00007 0.00011 1.90074 A5 1.91411 0.00002 0.00000 0.00112 0.00114 1.91525 A6 1.84335 -0.00003 0.00000 -0.00016 -0.00018 1.84318 A7 1.84870 0.00001 0.00000 0.00126 0.00128 1.84998 A8 1.72797 0.00010 0.00000 -0.00123 -0.00130 1.72667 A9 1.63041 -0.00008 0.00000 0.00444 0.00447 1.63488 A10 1.90647 0.00002 0.00000 -0.00119 -0.00119 1.90528 A11 1.98482 0.00010 0.00000 -0.00428 -0.00444 1.98038 A12 1.90082 -0.00014 0.00000 -0.00974 -0.00975 1.89107 A13 2.01165 -0.00012 0.00000 -0.00165 -0.00183 2.00982 A14 1.91184 0.00014 0.00000 0.00338 0.00341 1.91525 A15 1.92991 -0.00004 0.00000 -0.00206 -0.00200 1.92791 A16 1.76152 -0.00009 0.00000 0.00361 0.00366 1.76518 A17 1.99662 0.00017 0.00000 -0.00027 -0.00022 1.99640 A18 1.83435 -0.00005 0.00000 -0.00221 -0.00223 1.83213 A19 1.70402 -0.00007 0.00000 0.00606 0.00606 1.71008 A20 1.35508 -0.00009 0.00000 -0.00387 -0.00383 1.35124 A21 1.97808 0.00005 0.00000 -0.00203 -0.00209 1.97600 A22 2.02148 -0.00003 0.00000 0.00049 0.00050 2.02198 A23 2.10312 0.00001 0.00000 0.00018 0.00022 2.10335 A24 2.08744 0.00005 0.00000 -0.00091 -0.00095 2.08649 A25 1.79111 -0.00014 0.00000 -0.00347 -0.00351 1.78761 A26 1.49897 0.00004 0.00000 -0.00424 -0.00421 1.49476 A27 1.65987 0.00007 0.00000 0.00093 0.00094 1.66080 A28 2.09713 -0.00001 0.00000 0.00100 0.00100 2.09813 A29 2.10593 0.00006 0.00000 0.00201 0.00199 2.10792 A30 2.04581 -0.00004 0.00000 -0.00118 -0.00119 2.04462 D1 2.86521 -0.00002 0.00000 -0.01628 -0.01631 2.84890 D2 1.18627 0.00003 0.00000 -0.02084 -0.02088 1.16539 D3 -1.36253 -0.00001 0.00000 -0.01908 -0.01909 -1.38161 D4 -3.04147 0.00004 0.00000 -0.02363 -0.02366 -3.06513 D5 0.63631 -0.00005 0.00000 -0.02139 -0.02139 0.61492 D6 -1.04263 0.00000 0.00000 -0.02595 -0.02596 -1.06859 D7 -0.21776 0.00006 0.00000 0.03401 0.03400 -0.18376 D8 1.75353 -0.00004 0.00000 0.03980 0.03977 1.79331 D9 -2.51602 -0.00004 0.00000 0.03792 0.03792 -2.47810 D10 -2.21454 0.00009 0.00000 0.04013 0.04014 -2.17440 D11 -0.24325 0.00000 0.00000 0.04592 0.04591 -0.19734 D12 1.77038 0.00000 0.00000 0.04404 0.04406 1.81444 D13 2.05940 0.00009 0.00000 0.03968 0.03966 2.09906 D14 -2.25250 -0.00001 0.00000 0.04546 0.04543 -2.20706 D15 -0.23886 -0.00001 0.00000 0.04358 0.04358 -0.19529 D16 -1.32838 -0.00005 0.00000 -0.00889 -0.00884 -1.33721 D17 2.86038 -0.00004 0.00000 -0.00883 -0.00881 2.85156 D18 0.81841 0.00000 0.00000 -0.00734 -0.00732 0.81109 D19 3.09217 -0.00005 0.00000 -0.01085 -0.01082 3.08136 D20 0.99775 -0.00004 0.00000 -0.01079 -0.01080 0.98695 D21 -1.04422 0.00000 0.00000 -0.00930 -0.00930 -1.05352 D22 -2.90475 0.00005 0.00000 -0.01641 -0.01641 -2.92116 D23 1.32089 0.00000 0.00000 -0.02199 -0.02198 1.29891 D24 -0.63853 0.00003 0.00000 -0.02136 -0.02138 -0.65991 D25 -0.77747 -0.00005 0.00000 -0.03277 -0.03278 -0.81025 D26 -2.83501 -0.00010 0.00000 -0.03834 -0.03834 -2.87336 D27 1.48875 -0.00006 0.00000 -0.03772 -0.03775 1.45101 D28 2.73987 0.00002 0.00000 0.00683 0.00678 2.74666 D29 -1.53848 0.00000 0.00000 0.00607 0.00601 -1.53247 D30 0.50604 0.00003 0.00000 0.00369 0.00362 0.50966 D31 -1.41290 0.00001 0.00000 -0.00474 -0.00473 -1.41764 D32 0.59193 0.00000 0.00000 -0.00550 -0.00550 0.58643 D33 2.63645 0.00002 0.00000 -0.00788 -0.00790 2.62855 D34 0.42927 0.00000 0.00000 0.00990 0.00987 0.43914 D35 2.04515 -0.00004 0.00000 0.00307 0.00306 2.04821 D36 -1.38259 -0.00002 0.00000 0.01032 0.01032 -1.37227 D37 -1.57720 0.00005 0.00000 0.00312 0.00310 -1.57410 D38 0.03868 0.00001 0.00000 -0.00371 -0.00371 0.03497 D39 2.89413 0.00003 0.00000 0.00354 0.00355 2.89767 D40 1.97704 -0.00006 0.00000 0.00365 0.00362 1.98066 D41 -2.69026 -0.00010 0.00000 -0.00317 -0.00318 -2.69345 D42 0.16518 -0.00008 0.00000 0.00407 0.00407 0.16925 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.068316 0.001800 NO RMS Displacement 0.018233 0.001200 NO Predicted change in Energy=-8.271432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031753 -1.085664 0.157537 2 6 0 0.467031 -1.116753 -0.051623 3 6 0 -0.624293 1.442224 0.257059 4 6 0 -1.625711 0.339690 0.188726 5 1 0 -1.411917 -1.609048 -0.725522 6 1 0 -1.393440 -1.653218 1.012484 7 1 0 -2.116328 0.557886 -0.768811 8 1 0 -2.418558 0.405588 0.932611 9 1 0 -1.138592 2.382034 0.501083 10 1 0 0.794903 -2.126158 0.248405 11 6 0 0.839867 1.128017 1.651924 12 1 0 1.584340 1.768845 1.232397 13 1 0 0.062959 1.619908 2.230997 14 6 0 1.102400 -0.185176 1.864790 15 1 0 2.071338 -0.583947 1.643002 16 1 0 0.456412 -0.781713 2.480912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513628 0.000000 3 C 2.562449 2.799042 0.000000 4 C 1.544472 2.560969 1.491002 0.000000 5 H 1.094646 2.055953 3.300921 2.163131 0.000000 6 H 1.088058 2.209406 3.277807 2.168919 1.738666 7 H 2.176162 3.161094 2.015101 1.097813 2.278962 8 H 2.178945 3.407765 2.179535 1.089180 2.796692 9 H 3.486311 3.889090 1.098769 2.122739 4.184256 10 H 2.104176 1.102913 3.840253 3.455914 2.466981 11 C 3.261370 2.842547 2.046494 2.973463 4.267822 12 H 4.018393 3.350188 2.436395 3.665536 4.921500 13 H 3.580189 3.586495 2.097693 2.943031 4.619786 14 C 2.877534 2.223549 2.866129 3.244574 3.880583 15 H 3.476708 2.393624 3.645906 4.078749 4.335182 16 H 2.775805 2.554624 3.325559 3.293463 3.802152 6 7 8 9 10 6 H 0.000000 7 H 2.929942 0.000000 8 H 2.301289 1.734755 0.000000 9 H 4.075505 2.428192 2.393923 0.000000 10 H 2.365657 4.088286 4.147796 4.911827 0.000000 11 C 3.623784 3.863172 3.414184 2.609846 3.544227 12 H 4.541591 4.377921 4.239284 2.885339 4.094203 13 H 3.784076 3.856946 3.052590 2.239902 4.301097 14 C 3.018409 4.224714 3.689866 3.670464 2.544537 15 H 3.680432 4.965599 4.652204 4.517153 2.439796 16 H 2.517489 4.355941 3.474532 4.058701 2.627965 11 12 13 14 15 11 C 0.000000 12 H 1.068130 0.000000 13 H 1.086678 1.825920 0.000000 14 C 1.355990 2.109593 2.114917 0.000000 15 H 2.108891 2.437497 3.039129 1.071004 0.000000 16 H 2.116914 3.055545 2.446436 1.073669 1.830080 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302439 -0.783874 0.214790 2 6 0 -0.256642 -1.362904 -0.713705 3 6 0 -0.200196 1.425107 -0.471950 4 6 0 -1.338096 0.760151 0.225262 5 1 0 -2.239421 -1.157381 -0.210423 6 1 0 -1.275001 -1.157697 1.236247 7 1 0 -2.188782 1.115363 -0.370852 8 1 0 -1.526291 1.129828 1.232355 9 1 0 -0.195741 2.493828 -0.216785 10 1 0 -0.125410 -2.413851 -0.405963 11 6 0 1.625434 0.638849 0.014889 12 1 0 2.159285 0.953794 -0.855004 13 1 0 1.481222 1.394962 0.781939 14 6 0 1.569761 -0.673671 0.350899 15 1 0 2.088714 -1.403033 -0.237121 16 1 0 1.234499 -0.977760 1.324497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4921088 3.3881572 2.2392165 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 222.1449742676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000645 0.000118 0.009667 Ang= 1.11 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=4723891. 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) = -231.391112804 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.000072658 -0.000137524 -0.000173342 2 6 0.000104761 0.000004622 0.000178579 3 6 -0.000030564 0.000072592 0.000117257 4 6 -0.000072049 0.000037267 -0.000132149 5 1 -0.000075003 0.000019665 0.000047607 6 1 0.000073083 0.000023871 0.000022003 7 1 0.000041969 -0.000079017 0.000081157 8 1 0.000124561 0.000071196 -0.000001483 9 1 -0.000048788 0.000020066 -0.000059449 10 1 -0.000009493 -0.000024661 -0.000065962 11 6 -0.000209967 -0.000209121 -0.000052123 12 1 0.000058151 0.000014474 -0.000045017 13 1 0.000103007 0.000007307 0.000177284 14 6 0.000147259 -0.000065403 -0.000072165 15 1 -0.000095217 0.000090287 0.000101307 16 1 -0.000039051 0.000154381 -0.000123504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209967 RMS 0.000095726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140740 RMS 0.000055478 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06473 0.00034 0.00202 0.00838 0.01241 Eigenvalues --- 0.01736 0.01915 0.02570 0.03032 0.03623 Eigenvalues --- 0.04011 0.04150 0.04454 0.04699 0.04903 Eigenvalues --- 0.05179 0.06509 0.06966 0.09028 0.09628 Eigenvalues --- 0.09961 0.10099 0.10861 0.11259 0.12158 Eigenvalues --- 0.14209 0.16019 0.22566 0.28752 0.28788 Eigenvalues --- 0.29094 0.29366 0.29381 0.29510 0.29878 Eigenvalues --- 0.29978 0.30213 0.30691 0.31182 0.33303 Eigenvalues --- 0.35514 0.85404 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.63152 0.48536 -0.20604 0.17552 -0.16361 D24 D23 D35 D22 D31 1 0.14698 0.12945 -0.12697 0.11950 -0.11830 RFO step: Lambda0=3.565626829D-08 Lambda=-3.55825781D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318412 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86034 0.00004 0.00000 0.00011 0.00011 2.86045 R2 2.91863 0.00006 0.00000 0.00018 0.00018 2.91881 R3 2.06858 -0.00002 0.00000 -0.00024 -0.00024 2.06834 R4 2.05613 -0.00002 0.00000 -0.00003 -0.00003 2.05610 R5 2.08420 0.00000 0.00000 0.00012 0.00012 2.08432 R6 4.20190 -0.00003 0.00000 0.00229 0.00229 4.20419 R7 2.81759 -0.00001 0.00000 0.00051 0.00051 2.81810 R8 2.07637 0.00003 0.00000 0.00023 0.00023 2.07660 R9 3.86731 0.00003 0.00000 0.00090 0.00090 3.86822 R10 2.07457 -0.00011 0.00000 -0.00065 -0.00065 2.07391 R11 2.05825 -0.00009 0.00000 -0.00021 -0.00021 2.05804 R12 2.01847 0.00007 0.00000 0.00035 0.00035 2.01882 R13 2.05352 0.00002 0.00000 0.00012 0.00012 2.05364 R14 2.56245 -0.00013 0.00000 -0.00029 -0.00029 2.56216 R15 2.02390 -0.00014 0.00000 -0.00055 -0.00055 2.02336 R16 2.02894 -0.00013 0.00000 -0.00043 -0.00043 2.02851 A1 1.98509 -0.00002 0.00000 0.00011 0.00011 1.98520 A2 1.79527 0.00009 0.00000 0.00130 0.00130 1.79657 A3 2.01199 -0.00005 0.00000 -0.00124 -0.00124 2.01075 A4 1.90074 -0.00003 0.00000 -0.00006 -0.00006 1.90067 A5 1.91525 0.00003 0.00000 0.00002 0.00002 1.91528 A6 1.84318 0.00000 0.00000 0.00001 0.00001 1.84318 A7 1.84998 -0.00001 0.00000 -0.00037 -0.00037 1.84961 A8 1.72667 -0.00007 0.00000 -0.00134 -0.00134 1.72532 A9 1.63488 0.00007 0.00000 0.00167 0.00168 1.63655 A10 1.90528 0.00000 0.00000 -0.00130 -0.00130 1.90398 A11 1.98038 -0.00011 0.00000 -0.00203 -0.00203 1.97835 A12 1.89107 0.00009 0.00000 0.00063 0.00063 1.89170 A13 2.00982 0.00010 0.00000 0.00056 0.00056 2.01038 A14 1.91525 -0.00007 0.00000 0.00006 0.00006 1.91530 A15 1.92791 0.00003 0.00000 -0.00011 -0.00011 1.92780 A16 1.76518 0.00004 0.00000 0.00178 0.00179 1.76697 A17 1.99640 -0.00014 0.00000 -0.00210 -0.00210 1.99430 A18 1.83213 0.00003 0.00000 0.00002 0.00002 1.83215 A19 1.71008 0.00000 0.00000 0.00003 0.00003 1.71012 A20 1.35124 0.00009 0.00000 0.00250 0.00250 1.35375 A21 1.97600 0.00002 0.00000 -0.00088 -0.00088 1.97511 A22 2.02198 0.00002 0.00000 -0.00020 -0.00021 2.02177 A23 2.10335 -0.00002 0.00000 -0.00042 -0.00042 2.10292 A24 2.08649 -0.00004 0.00000 0.00008 0.00008 2.08656 A25 1.78761 0.00010 0.00000 0.00013 0.00013 1.78774 A26 1.49476 -0.00002 0.00000 -0.00170 -0.00170 1.49306 A27 1.66080 -0.00003 0.00000 0.00050 0.00050 1.66130 A28 2.09813 0.00002 0.00000 0.00054 0.00054 2.09868 A29 2.10792 -0.00009 0.00000 -0.00076 -0.00076 2.10716 A30 2.04462 0.00006 0.00000 0.00053 0.00053 2.04514 D1 2.84890 0.00001 0.00000 -0.00114 -0.00114 2.84776 D2 1.16539 -0.00004 0.00000 -0.00243 -0.00243 1.16296 D3 -1.38161 0.00002 0.00000 -0.00036 -0.00036 -1.38197 D4 -3.06513 -0.00003 0.00000 -0.00165 -0.00165 -3.06678 D5 0.61492 0.00005 0.00000 -0.00012 -0.00012 0.61480 D6 -1.06859 -0.00001 0.00000 -0.00141 -0.00141 -1.07001 D7 -0.18376 0.00000 0.00000 0.00476 0.00476 -0.17900 D8 1.79331 0.00006 0.00000 0.00736 0.00736 1.80067 D9 -2.47810 0.00007 0.00000 0.00736 0.00736 -2.47074 D10 -2.17440 -0.00008 0.00000 0.00313 0.00313 -2.17127 D11 -0.19734 -0.00001 0.00000 0.00574 0.00574 -0.19160 D12 1.81444 0.00000 0.00000 0.00574 0.00574 1.82017 D13 2.09906 -0.00007 0.00000 0.00315 0.00315 2.10221 D14 -2.20706 -0.00001 0.00000 0.00576 0.00576 -2.20131 D15 -0.19529 0.00000 0.00000 0.00575 0.00575 -0.18954 D16 -1.33721 0.00002 0.00000 -0.00248 -0.00248 -1.33970 D17 2.85156 0.00000 0.00000 -0.00269 -0.00269 2.84888 D18 0.81109 -0.00006 0.00000 -0.00309 -0.00309 0.80800 D19 3.08136 0.00003 0.00000 -0.00226 -0.00226 3.07910 D20 0.98695 0.00001 0.00000 -0.00246 -0.00246 0.98449 D21 -1.05352 -0.00006 0.00000 -0.00287 -0.00287 -1.05639 D22 -2.92116 -0.00003 0.00000 -0.00318 -0.00318 -2.92434 D23 1.29891 -0.00002 0.00000 -0.00466 -0.00466 1.29426 D24 -0.65991 -0.00002 0.00000 -0.00486 -0.00486 -0.66477 D25 -0.81025 0.00001 0.00000 -0.00465 -0.00465 -0.81490 D26 -2.87336 0.00002 0.00000 -0.00613 -0.00613 -2.87948 D27 1.45101 0.00002 0.00000 -0.00633 -0.00633 1.44468 D28 2.74666 0.00000 0.00000 -0.00118 -0.00118 2.74547 D29 -1.53247 0.00002 0.00000 -0.00127 -0.00127 -1.53374 D30 0.50966 0.00001 0.00000 -0.00024 -0.00024 0.50942 D31 -1.41764 -0.00002 0.00000 -0.00371 -0.00372 -1.42135 D32 0.58643 0.00001 0.00000 -0.00380 -0.00380 0.58262 D33 2.62855 0.00000 0.00000 -0.00277 -0.00277 2.62578 D34 0.43914 -0.00002 0.00000 0.00231 0.00231 0.44144 D35 2.04821 0.00003 0.00000 0.00050 0.00050 2.04871 D36 -1.37227 -0.00001 0.00000 0.00189 0.00189 -1.37038 D37 -1.57410 -0.00001 0.00000 0.00334 0.00334 -1.57076 D38 0.03497 0.00003 0.00000 0.00153 0.00153 0.03651 D39 2.89767 0.00000 0.00000 0.00292 0.00292 2.90059 D40 1.98066 0.00008 0.00000 0.00490 0.00490 1.98557 D41 -2.69345 0.00012 0.00000 0.00310 0.00310 -2.69035 D42 0.16925 0.00009 0.00000 0.00449 0.00449 0.17374 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.010952 0.001800 NO RMS Displacement 0.003185 0.001200 NO Predicted change in Energy=-1.760979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030559 -1.086223 0.155533 2 6 0 0.468430 -1.116955 -0.052634 3 6 0 -0.623479 1.442494 0.255147 4 6 0 -1.624588 0.339133 0.189793 5 1 0 -1.411384 -1.607893 -0.728101 6 1 0 -1.391545 -1.655373 1.009696 7 1 0 -2.120913 0.556870 -0.764505 8 1 0 -2.412817 0.405064 0.938406 9 1 0 -1.139259 2.381813 0.498471 10 1 0 0.795785 -2.126889 0.246407 11 6 0 0.839710 1.128771 1.651840 12 1 0 1.585680 1.767460 1.231245 13 1 0 0.064899 1.623270 2.231622 14 6 0 1.099779 -0.184525 1.866099 15 1 0 2.067870 -0.585513 1.646010 16 1 0 0.451051 -0.778991 2.480943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513686 0.000000 3 C 2.563211 2.799602 0.000000 4 C 1.544566 2.561188 1.491274 0.000000 5 H 1.094521 2.056933 3.300369 2.163075 0.000000 6 H 1.088043 2.208607 3.279641 2.169009 1.738558 7 H 2.176028 3.164355 2.016514 1.097466 2.278367 8 H 2.178869 3.405919 2.178264 1.089070 2.798591 9 H 3.486646 3.889699 1.098889 2.122115 4.182857 10 H 2.103990 1.102975 3.841209 3.455818 2.467917 11 C 3.262367 2.843653 2.046972 2.972183 4.268591 12 H 4.018130 3.349096 2.436956 3.664773 4.920817 13 H 3.584903 3.590194 2.100713 2.944901 4.623828 14 C 2.877053 2.224762 2.865654 3.241357 3.880952 15 H 3.474550 2.392913 3.645638 4.075511 4.334383 16 H 2.774363 2.556078 3.323218 3.287529 3.801803 6 7 8 9 10 6 H 0.000000 7 H 2.928102 0.000000 8 H 2.300756 1.734405 0.000000 9 H 4.077238 2.426762 2.392286 0.000000 10 H 2.364181 4.090432 4.145453 4.912874 0.000000 11 C 3.625231 3.864076 3.407590 2.610879 3.546335 12 H 4.541887 4.380340 4.234366 2.887850 4.093873 13 H 3.789964 3.858984 3.048853 2.242586 4.305690 14 C 3.017203 4.224050 3.680565 3.670121 2.547272 15 H 3.676554 4.966038 4.643114 4.517471 2.439863 16 H 2.515506 4.351144 3.461668 4.055855 2.632266 11 12 13 14 15 11 C 0.000000 12 H 1.068315 0.000000 13 H 1.086742 1.826012 0.000000 14 C 1.355835 2.109357 2.114878 0.000000 15 H 2.108834 2.437421 3.038677 1.070715 0.000000 16 H 2.116133 3.055085 2.445840 1.073439 1.829932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305260 -0.780428 0.214010 2 6 0 -0.261229 -1.362848 -0.714445 3 6 0 -0.196081 1.425631 -0.473795 4 6 0 -1.334081 0.763816 0.226815 5 1 0 -2.244113 -1.149044 -0.211024 6 1 0 -1.278737 -1.155917 1.234862 7 1 0 -2.186760 1.123519 -0.363088 8 1 0 -1.514119 1.132767 1.235545 9 1 0 -0.189551 2.494445 -0.218547 10 1 0 -0.134419 -2.414502 -0.407042 11 6 0 1.627627 0.634191 0.013857 12 1 0 2.161895 0.944621 -0.857629 13 1 0 1.489263 1.392598 0.779808 14 6 0 1.566601 -0.677233 0.352577 15 1 0 2.082341 -1.410147 -0.233323 16 1 0 1.228739 -0.977123 1.326326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4895563 3.3888284 2.2399924 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 222.1416238135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000134 -0.000156 0.001577 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=4723891. 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) = -231.391114366 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.000026441 -0.000011015 0.000046027 2 6 0.000012975 -0.000019357 0.000022750 3 6 -0.000061535 -0.000023245 0.000094855 4 6 0.000035577 0.000033585 -0.000041821 5 1 0.000004357 -0.000014943 -0.000024672 6 1 -0.000010100 0.000011534 0.000003902 7 1 -0.000027100 0.000002162 -0.000034261 8 1 -0.000010765 -0.000007320 0.000020780 9 1 0.000025701 0.000008051 -0.000015523 10 1 0.000036664 0.000016744 -0.000029381 11 6 0.000086863 0.000074592 -0.000014530 12 1 -0.000034768 -0.000050249 0.000029009 13 1 0.000026161 -0.000062908 -0.000052592 14 6 -0.000083699 0.000053451 -0.000038496 15 1 0.000075522 -0.000010724 -0.000007219 16 1 -0.000049412 -0.000000358 0.000041171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094855 RMS 0.000039579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075335 RMS 0.000021167 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06457 -0.00066 0.00173 0.00879 0.01276 Eigenvalues --- 0.01780 0.01946 0.02649 0.03044 0.03624 Eigenvalues --- 0.04004 0.04149 0.04465 0.04706 0.04923 Eigenvalues --- 0.05191 0.06505 0.06959 0.09030 0.09626 Eigenvalues --- 0.09962 0.10100 0.10882 0.11261 0.12165 Eigenvalues --- 0.14211 0.16045 0.22574 0.28753 0.28790 Eigenvalues --- 0.29095 0.29368 0.29381 0.29509 0.29879 Eigenvalues --- 0.30039 0.30223 0.30695 0.31183 0.33304 Eigenvalues --- 0.35519 0.85425 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.63608 0.48204 -0.21009 0.17134 -0.16441 D24 D23 D35 D22 D40 1 0.14657 0.12950 -0.12840 0.11942 -0.11405 RFO step: Lambda0=1.264029657D-08 Lambda=-6.62342032D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09699056 RMS(Int)= 0.00454722 Iteration 2 RMS(Cart)= 0.00592039 RMS(Int)= 0.00103294 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00103289 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86045 0.00004 0.00000 -0.00216 -0.00140 2.85905 R2 2.91881 0.00002 0.00000 0.00593 0.00638 2.92518 R3 2.06834 0.00003 0.00000 0.00619 0.00619 2.07453 R4 2.05610 0.00000 0.00000 -0.00070 -0.00070 2.05540 R5 2.08432 -0.00001 0.00000 -0.00144 -0.00144 2.08288 R6 4.20419 -0.00001 0.00000 0.08088 0.08059 4.28478 R7 2.81810 -0.00001 0.00000 0.00153 0.00115 2.81925 R8 2.07660 -0.00001 0.00000 -0.00101 -0.00101 2.07559 R9 3.86822 -0.00001 0.00000 -0.04106 -0.04128 3.82693 R10 2.07391 0.00004 0.00000 -0.00058 -0.00058 2.07333 R11 2.05804 0.00002 0.00000 0.00320 0.00320 2.06125 R12 2.01882 -0.00007 0.00000 -0.00498 -0.00498 2.01384 R13 2.05364 -0.00008 0.00000 -0.00306 -0.00306 2.05059 R14 2.56216 -0.00005 0.00000 -0.00466 -0.00478 2.55738 R15 2.02336 0.00007 0.00000 0.00684 0.00684 2.03020 R16 2.02851 0.00005 0.00000 0.00395 0.00395 2.03245 A1 1.98520 0.00000 0.00000 0.00563 0.00387 1.98907 A2 1.79657 -0.00001 0.00000 -0.01923 -0.01883 1.77774 A3 2.01075 0.00001 0.00000 0.01286 0.01352 2.02427 A4 1.90067 0.00001 0.00000 -0.00373 -0.00280 1.89788 A5 1.91528 -0.00001 0.00000 0.00013 0.00007 1.91535 A6 1.84318 0.00000 0.00000 0.00180 0.00165 1.84484 A7 1.84961 0.00002 0.00000 0.01306 0.01364 1.86325 A8 1.72532 0.00001 0.00000 -0.03176 -0.03434 1.69099 A9 1.63655 0.00000 0.00000 0.01606 0.01742 1.65397 A10 1.90398 0.00001 0.00000 0.00066 0.00157 1.90556 A11 1.97835 0.00003 0.00000 -0.01519 -0.01862 1.95973 A12 1.89170 -0.00001 0.00000 -0.02513 -0.02420 1.86750 A13 2.01038 -0.00002 0.00000 0.00068 -0.00248 2.00790 A14 1.91530 0.00001 0.00000 0.01224 0.01310 1.92840 A15 1.92780 -0.00001 0.00000 -0.01192 -0.01133 1.91647 A16 1.76697 0.00001 0.00000 0.02186 0.02269 1.78966 A17 1.99430 0.00001 0.00000 -0.01164 -0.01074 1.98356 A18 1.83215 0.00000 0.00000 -0.00736 -0.00761 1.82454 A19 1.71012 0.00002 0.00000 0.04377 0.04447 1.75459 A20 1.35375 -0.00002 0.00000 -0.01878 -0.01707 1.33667 A21 1.97511 0.00000 0.00000 -0.02432 -0.02786 1.94726 A22 2.02177 0.00002 0.00000 0.00764 0.00767 2.02944 A23 2.10292 0.00000 0.00000 0.00250 0.00387 2.10679 A24 2.08656 -0.00001 0.00000 -0.01100 -0.01218 2.07438 A25 1.78774 0.00000 0.00000 -0.02234 -0.02525 1.76248 A26 1.49306 0.00000 0.00000 -0.04637 -0.04433 1.44873 A27 1.66130 0.00001 0.00000 0.04446 0.04486 1.70617 A28 2.09868 -0.00002 0.00000 0.00406 0.00337 2.10204 A29 2.10716 -0.00001 0.00000 0.00056 0.00073 2.10789 A30 2.04514 0.00002 0.00000 0.00183 0.00215 2.04730 D1 2.84776 0.00000 0.00000 -0.07449 -0.07535 2.77241 D2 1.16296 -0.00001 0.00000 -0.08423 -0.08542 1.07754 D3 -1.38197 0.00001 0.00000 -0.08807 -0.08835 -1.47033 D4 -3.06678 0.00000 0.00000 -0.09780 -0.09842 3.11799 D5 0.61480 0.00001 0.00000 -0.09186 -0.09195 0.52285 D6 -1.07001 0.00000 0.00000 -0.10160 -0.10202 -1.17203 D7 -0.17900 -0.00001 0.00000 0.13757 0.13751 -0.04149 D8 1.80067 0.00000 0.00000 0.17359 0.17360 1.97427 D9 -2.47074 0.00000 0.00000 0.16498 0.16541 -2.30533 D10 -2.17127 0.00000 0.00000 0.16044 0.16025 -2.01101 D11 -0.19160 0.00001 0.00000 0.19646 0.19635 0.00475 D12 1.82017 0.00001 0.00000 0.18785 0.18816 2.00833 D13 2.10221 -0.00001 0.00000 0.16030 0.15980 2.26200 D14 -2.20131 0.00001 0.00000 0.19632 0.19589 -2.00542 D15 -0.18954 0.00000 0.00000 0.18770 0.18770 -0.00183 D16 -1.33970 -0.00001 0.00000 -0.10081 -0.09971 -1.43941 D17 2.84888 0.00001 0.00000 -0.09441 -0.09502 2.75386 D18 0.80800 -0.00001 0.00000 -0.09153 -0.09134 0.71666 D19 3.07910 -0.00003 0.00000 -0.11336 -0.11236 2.96674 D20 0.98449 -0.00001 0.00000 -0.10696 -0.10767 0.87682 D21 -1.05639 -0.00003 0.00000 -0.10408 -0.10399 -1.16038 D22 -2.92434 0.00001 0.00000 -0.07205 -0.07149 -2.99583 D23 1.29426 0.00000 0.00000 -0.10113 -0.10098 1.19328 D24 -0.66477 -0.00001 0.00000 -0.10032 -0.10054 -0.76531 D25 -0.81490 0.00002 0.00000 -0.11365 -0.11279 -0.92769 D26 -2.87948 0.00001 0.00000 -0.14273 -0.14228 -3.02177 D27 1.44468 0.00000 0.00000 -0.14192 -0.14185 1.30283 D28 2.74547 -0.00001 0.00000 -0.05348 -0.05449 2.69098 D29 -1.53374 0.00000 0.00000 -0.05443 -0.05575 -1.58949 D30 0.50942 -0.00002 0.00000 -0.07260 -0.07342 0.43599 D31 -1.42135 0.00001 0.00000 -0.08029 -0.08041 -1.50176 D32 0.58262 0.00003 0.00000 -0.08124 -0.08167 0.50095 D33 2.62578 0.00001 0.00000 -0.09942 -0.09934 2.52644 D34 0.44144 0.00002 0.00000 0.12345 0.12146 0.56291 D35 2.04871 0.00003 0.00000 0.05638 0.05516 2.10387 D36 -1.37038 0.00001 0.00000 0.08381 0.08332 -1.28707 D37 -1.57076 0.00000 0.00000 0.08182 0.08105 -1.48971 D38 0.03651 0.00000 0.00000 0.01475 0.01475 0.05125 D39 2.90059 -0.00001 0.00000 0.04218 0.04290 2.94350 D40 1.98557 -0.00001 0.00000 0.08245 0.08107 2.06664 D41 -2.69035 0.00000 0.00000 0.01538 0.01476 -2.67558 D42 0.17374 -0.00002 0.00000 0.04281 0.04292 0.21666 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.302411 0.001800 NO RMS Displacement 0.097673 0.001200 NO Predicted change in Energy=-2.062195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005205 -1.104304 0.106918 2 6 0 0.496813 -1.120523 -0.073845 3 6 0 -0.610786 1.426356 0.238161 4 6 0 -1.606296 0.315232 0.247364 5 1 0 -1.350937 -1.541741 -0.838742 6 1 0 -1.397855 -1.748695 0.890251 7 1 0 -2.236498 0.552844 -0.618744 8 1 0 -2.287862 0.345439 1.098436 9 1 0 -1.117753 2.367183 0.491555 10 1 0 0.841466 -2.125254 0.220440 11 6 0 0.854867 1.155648 1.609187 12 1 0 1.644478 1.715432 1.163290 13 1 0 0.106919 1.726586 2.149646 14 6 0 1.019757 -0.153623 1.909277 15 1 0 1.966147 -0.634723 1.744716 16 1 0 0.301404 -0.673344 2.518061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512943 0.000000 3 C 2.564571 2.794766 0.000000 4 C 1.547940 2.566639 1.491884 0.000000 5 H 1.097795 2.043691 3.243014 2.166376 0.000000 6 H 1.087670 2.216721 3.335513 2.171762 1.741967 7 H 2.188335 3.250856 2.034760 1.097159 2.284711 8 H 2.174872 3.358229 2.172794 1.090765 2.862155 9 H 3.494543 3.884662 1.098353 2.123395 4.135668 10 H 2.113154 1.102212 3.837093 3.456622 2.503794 11 C 3.289993 2.853376 2.025125 2.935674 4.258383 12 H 4.010941 3.300042 2.454718 3.656092 4.856935 13 H 3.663809 3.633451 2.063738 2.923304 4.662378 14 C 2.872762 2.267408 2.819154 3.142918 3.885700 15 H 3.425174 2.387909 3.627443 3.988336 4.301161 16 H 2.776070 2.637448 3.230909 3.126126 3.840894 6 7 8 9 10 6 H 0.000000 7 H 2.877060 0.000000 8 H 2.284918 1.730423 0.000000 9 H 4.144619 2.403368 2.413484 0.000000 10 H 2.367489 4.165370 4.082633 4.908567 0.000000 11 C 3.745241 3.857925 3.285429 2.570631 3.562739 12 H 4.618497 4.425972 4.164658 2.916492 4.035425 13 H 3.990990 3.812252 2.957632 2.158577 4.370133 14 C 3.070426 4.182485 3.441928 3.596296 2.602169 15 H 3.645210 4.965731 4.413047 4.482443 2.410395 16 H 2.587204 4.217112 3.123708 3.919890 2.771060 11 12 13 14 15 11 C 0.000000 12 H 1.065677 0.000000 13 H 1.085123 1.826776 0.000000 14 C 1.353305 2.107164 2.103862 0.000000 15 H 2.111573 2.442285 3.032569 1.074333 0.000000 16 H 2.116031 3.057042 2.435820 1.075528 1.836008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394391 -0.661596 0.180807 2 6 0 -0.398235 -1.349055 -0.726975 3 6 0 -0.053024 1.415101 -0.501169 4 6 0 -1.208709 0.872537 0.270670 5 1 0 -2.344844 -0.872724 -0.326359 6 1 0 -1.495095 -1.078651 1.180282 7 1 0 -2.062736 1.390022 -0.183871 8 1 0 -1.223014 1.185987 1.315329 9 1 0 0.079690 2.476916 -0.253547 10 1 0 -0.369445 -2.408123 -0.422972 11 6 0 1.683430 0.478897 -0.043588 12 1 0 2.231171 0.633150 -0.944617 13 1 0 1.656218 1.312340 0.650763 14 6 0 1.465671 -0.770945 0.427487 15 1 0 1.883008 -1.622965 -0.076580 16 1 0 1.076598 -0.925591 1.418177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4813313 3.4030418 2.2764816 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 222.5194546080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998748 0.005798 -0.000349 0.049683 Ang= 5.73 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=4723904. 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) = -231.390908758 A.U. after 16 cycles NFock= 16 Conv=0.57D-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 -0.000194351 -0.000551956 -0.002236553 2 6 -0.000178662 0.000613339 0.000294844 3 6 0.001405617 0.001645750 -0.001206327 4 6 -0.001539965 -0.000588399 0.000248960 5 1 0.000102656 0.000717588 0.001262176 6 1 0.000575676 -0.000097673 0.000199681 7 1 0.000834484 -0.000722363 0.000501769 8 1 0.000621974 0.000136481 -0.000569521 9 1 -0.000955467 -0.000088355 0.000070726 10 1 -0.000951342 -0.000694693 0.000156961 11 6 -0.002000764 -0.002298775 0.000922303 12 1 0.001099960 0.001046534 -0.001087500 13 1 -0.000400533 0.001364114 0.001025288 14 6 0.002712620 -0.001394317 0.001465839 15 1 -0.002336693 0.000483511 -0.000044722 16 1 0.001204793 0.000429212 -0.001003924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712620 RMS 0.001101939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268086 RMS 0.000582905 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 16 17 18 19 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06239 0.00035 0.00132 0.00881 0.01322 Eigenvalues --- 0.01799 0.01961 0.02670 0.03026 0.03597 Eigenvalues --- 0.04008 0.04144 0.04478 0.04698 0.04910 Eigenvalues --- 0.05213 0.06520 0.06928 0.09003 0.09600 Eigenvalues --- 0.09955 0.10096 0.10871 0.11229 0.12165 Eigenvalues --- 0.14143 0.16025 0.22711 0.28744 0.28756 Eigenvalues --- 0.29095 0.29372 0.29382 0.29505 0.29872 Eigenvalues --- 0.30069 0.30251 0.30696 0.31118 0.33316 Eigenvalues --- 0.35521 0.85088 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.62027 0.48054 -0.21533 0.18000 -0.16145 D24 D23 D22 D35 D31 1 0.15746 0.14134 0.13069 -0.12965 -0.12779 RFO step: Lambda0=1.258222517D-05 Lambda=-3.69466055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05176672 RMS(Int)= 0.00122616 Iteration 2 RMS(Cart)= 0.00162788 RMS(Int)= 0.00033560 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00033560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85905 -0.00096 0.00000 -0.00017 0.00014 2.85918 R2 2.92518 -0.00033 0.00000 -0.00457 -0.00440 2.92078 R3 2.07453 -0.00141 0.00000 -0.00599 -0.00599 2.06855 R4 2.05540 -0.00001 0.00000 0.00060 0.00060 2.05599 R5 2.08288 0.00038 0.00000 0.00168 0.00168 2.08456 R6 4.28478 0.00036 0.00000 -0.05193 -0.05203 4.23275 R7 2.81925 0.00105 0.00000 0.00299 0.00285 2.82210 R8 2.07559 0.00038 0.00000 0.00164 0.00164 2.07723 R9 3.82693 0.00081 0.00000 0.02656 0.02646 3.85339 R10 2.07333 -0.00103 0.00000 -0.00194 -0.00194 2.07139 R11 2.06125 -0.00083 0.00000 -0.00279 -0.00279 2.05845 R12 2.01384 0.00182 0.00000 0.00520 0.00520 2.01904 R13 2.05059 0.00150 0.00000 0.00320 0.00320 2.05378 R14 2.55738 0.00087 0.00000 0.00345 0.00339 2.56076 R15 2.03020 -0.00227 0.00000 -0.00718 -0.00718 2.02301 R16 2.03245 -0.00158 0.00000 -0.00402 -0.00402 2.02844 A1 1.98907 0.00005 0.00000 -0.00144 -0.00170 1.98737 A2 1.77774 0.00040 0.00000 0.01248 0.01253 1.79027 A3 2.02427 -0.00058 0.00000 -0.01121 -0.01111 2.01316 A4 1.89788 -0.00039 0.00000 0.00031 0.00057 1.89844 A5 1.91535 0.00042 0.00000 0.00144 0.00127 1.91662 A6 1.84484 0.00006 0.00000 0.00004 0.00005 1.84488 A7 1.86325 -0.00058 0.00000 -0.01100 -0.01093 1.85233 A8 1.69099 0.00026 0.00000 0.02595 0.02520 1.71619 A9 1.65397 0.00014 0.00000 -0.00678 -0.00624 1.64773 A10 1.90556 -0.00035 0.00000 -0.00792 -0.00764 1.89791 A11 1.95973 -0.00077 0.00000 0.00718 0.00616 1.96589 A12 1.86750 0.00075 0.00000 0.02000 0.02037 1.88787 A13 2.00790 0.00046 0.00000 0.00394 0.00312 2.01103 A14 1.92840 -0.00064 0.00000 -0.00844 -0.00814 1.92026 A15 1.91647 0.00008 0.00000 0.00551 0.00565 1.92212 A16 1.78966 0.00014 0.00000 -0.00698 -0.00674 1.78292 A17 1.98356 -0.00032 0.00000 -0.00040 -0.00016 1.98339 A18 1.82454 0.00023 0.00000 0.00502 0.00494 1.82948 A19 1.75459 -0.00071 0.00000 -0.03140 -0.03117 1.72342 A20 1.33667 0.00051 0.00000 0.01703 0.01748 1.35415 A21 1.94726 0.00030 0.00000 0.01838 0.01713 1.96439 A22 2.02944 -0.00031 0.00000 -0.00671 -0.00663 2.02281 A23 2.10679 0.00012 0.00000 -0.00474 -0.00429 2.10250 A24 2.07438 0.00014 0.00000 0.01093 0.01047 2.08485 A25 1.76248 -0.00005 0.00000 0.01764 0.01652 1.77901 A26 1.44873 -0.00018 0.00000 0.01960 0.02034 1.46907 A27 1.70617 -0.00013 0.00000 -0.02351 -0.02333 1.68284 A28 2.10204 0.00061 0.00000 -0.00090 -0.00119 2.10085 A29 2.10789 -0.00021 0.00000 -0.00120 -0.00101 2.10688 A30 2.04730 -0.00030 0.00000 -0.00122 -0.00117 2.04613 D1 2.77241 0.00026 0.00000 0.03971 0.03937 2.81179 D2 1.07754 0.00012 0.00000 0.04035 0.03993 1.11747 D3 -1.47033 0.00007 0.00000 0.04697 0.04688 -1.42344 D4 3.11799 -0.00007 0.00000 0.04761 0.04744 -3.11776 D5 0.52285 0.00014 0.00000 0.04982 0.04972 0.57257 D6 -1.17203 0.00000 0.00000 0.05046 0.05028 -1.12175 D7 -0.04149 0.00022 0.00000 -0.06290 -0.06289 -0.10438 D8 1.97427 0.00024 0.00000 -0.07516 -0.07512 1.89916 D9 -2.30533 0.00021 0.00000 -0.07070 -0.07054 -2.37587 D10 -2.01101 -0.00006 0.00000 -0.07761 -0.07770 -2.08871 D11 0.00475 -0.00004 0.00000 -0.08987 -0.08993 -0.08518 D12 2.00833 -0.00008 0.00000 -0.08541 -0.08535 1.92298 D13 2.26200 -0.00016 0.00000 -0.07861 -0.07876 2.18324 D14 -2.00542 -0.00013 0.00000 -0.09087 -0.09099 -2.09640 D15 -0.00183 -0.00017 0.00000 -0.08641 -0.08641 -0.08825 D16 -1.43941 0.00034 0.00000 0.05990 0.06010 -1.37931 D17 2.75386 -0.00025 0.00000 0.05835 0.05810 2.81195 D18 0.71666 0.00006 0.00000 0.05618 0.05612 0.77279 D19 2.96674 0.00087 0.00000 0.06884 0.06907 3.03581 D20 0.87682 0.00028 0.00000 0.06729 0.06707 0.94389 D21 -1.16038 0.00059 0.00000 0.06513 0.06510 -1.09528 D22 -2.99583 -0.00030 0.00000 0.02881 0.02903 -2.96680 D23 1.19328 0.00015 0.00000 0.04172 0.04181 1.23509 D24 -0.76531 -0.00007 0.00000 0.03995 0.03990 -0.72541 D25 -0.92769 -0.00007 0.00000 0.05296 0.05324 -0.87445 D26 -3.02177 0.00038 0.00000 0.06587 0.06603 -2.95574 D27 1.30283 0.00016 0.00000 0.06410 0.06412 1.36695 D28 2.69098 -0.00001 0.00000 0.03185 0.03157 2.72255 D29 -1.58949 -0.00016 0.00000 0.03209 0.03160 -1.55789 D30 0.43599 0.00014 0.00000 0.04805 0.04789 0.48389 D31 -1.50176 -0.00040 0.00000 0.03927 0.03927 -1.46249 D32 0.50095 -0.00055 0.00000 0.03951 0.03930 0.54025 D33 2.52644 -0.00026 0.00000 0.05546 0.05559 2.58203 D34 0.56291 -0.00066 0.00000 -0.07162 -0.07233 0.49057 D35 2.10387 -0.00079 0.00000 -0.03852 -0.03900 2.06487 D36 -1.28707 -0.00038 0.00000 -0.05435 -0.05456 -1.34163 D37 -1.48971 -0.00004 0.00000 -0.04058 -0.04083 -1.53054 D38 0.05125 -0.00018 0.00000 -0.00748 -0.00749 0.04376 D39 2.94350 0.00024 0.00000 -0.02331 -0.02305 2.92044 D40 2.06664 0.00017 0.00000 -0.03765 -0.03808 2.02856 D41 -2.67558 0.00003 0.00000 -0.00455 -0.00475 -2.68033 D42 0.21666 0.00044 0.00000 -0.02038 -0.02031 0.19635 Item Value Threshold Converged? Maximum Force 0.002268 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.163286 0.001800 NO RMS Displacement 0.051558 0.001200 NO Predicted change in Energy=-2.044913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019098 -1.094822 0.129010 2 6 0 0.482305 -1.119566 -0.056440 3 6 0 -0.614795 1.436964 0.242990 4 6 0 -1.615267 0.328593 0.214944 5 1 0 -1.380272 -1.573308 -0.786859 6 1 0 -1.397318 -1.703132 0.947924 7 1 0 -2.183109 0.553247 -0.695328 8 1 0 -2.347284 0.380457 1.019933 9 1 0 -1.133935 2.375345 0.484292 10 1 0 0.811110 -2.129930 0.240005 11 6 0 0.844917 1.141595 1.635843 12 1 0 1.610694 1.745260 1.199131 13 1 0 0.085747 1.674343 2.202417 14 6 0 1.065057 -0.171609 1.887479 15 1 0 2.022098 -0.607891 1.688059 16 1 0 0.387811 -0.733031 2.502570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513015 0.000000 3 C 2.566397 2.798059 0.000000 4 C 1.545611 2.563322 1.493391 0.000000 5 H 1.094628 2.051484 3.272351 2.162420 0.000000 6 H 1.087985 2.209588 3.312020 2.170868 1.739718 7 H 2.179584 3.211061 2.030026 1.096134 2.274898 8 H 2.175838 3.378642 2.172871 1.089287 2.831396 9 H 3.490196 3.888319 1.099223 2.119769 4.155522 10 H 2.105571 1.103099 3.841347 3.454312 2.483230 11 C 3.278210 2.847483 2.039127 2.955068 4.265167 12 H 4.015847 3.325199 2.441731 3.658195 4.889061 13 H 3.631525 3.614640 2.094388 2.941859 4.651045 14 C 2.878930 2.239876 2.848465 3.198704 3.885419 15 H 3.452044 2.382447 3.636325 4.034537 4.316639 16 H 2.782817 2.589763 3.289345 3.220651 3.827861 6 7 8 9 10 6 H 0.000000 7 H 2.899826 0.000000 8 H 2.291061 1.731742 0.000000 9 H 4.113185 2.410873 2.395560 0.000000 10 H 2.358063 4.127910 4.109231 4.913286 0.000000 11 C 3.686912 3.866452 3.338985 2.600781 3.557019 12 H 4.582864 4.404862 4.190512 2.905338 4.071407 13 H 3.896225 3.847271 2.998675 2.220582 4.341625 14 C 3.048216 4.212706 3.563914 3.645747 2.571708 15 H 3.666028 4.971171 4.529318 4.506584 2.424862 16 H 2.558262 4.300080 3.304362 4.006389 2.692528 11 12 13 14 15 11 C 0.000000 12 H 1.068430 0.000000 13 H 1.086814 1.826766 0.000000 14 C 1.355097 2.108536 2.113237 0.000000 15 H 2.109309 2.438365 3.036875 1.070531 0.000000 16 H 2.115274 3.055539 2.444745 1.073403 1.830295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349041 -0.729596 0.196015 2 6 0 -0.319894 -1.358188 -0.717738 3 6 0 -0.132932 1.424196 -0.488568 4 6 0 -1.278857 0.813509 0.249086 5 1 0 -2.294110 -1.023365 -0.271697 6 1 0 -1.382748 -1.132204 1.206204 7 1 0 -2.143077 1.246510 -0.267773 8 1 0 -1.368747 1.157668 1.278659 9 1 0 -0.079498 2.492681 -0.236030 10 1 0 -0.242035 -2.414810 -0.410631 11 6 0 1.654554 0.567591 -0.009860 12 1 0 2.194390 0.810299 -0.899361 13 1 0 1.571603 1.362306 0.726830 14 6 0 1.523736 -0.722388 0.384002 15 1 0 1.994047 -1.507998 -0.170672 16 1 0 1.164774 -0.961836 1.366857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4814655 3.3953044 2.2535165 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 222.2537503701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 -0.003801 -0.000044 -0.027684 Ang= -3.20 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=4723905. 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) = -231.391088914 A.U. after 15 cycles NFock= 15 Conv=0.38D-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 0.000301507 0.000192851 0.000271445 2 6 -0.000087483 -0.000087811 -0.000335905 3 6 -0.000362766 -0.000295378 -0.000413404 4 6 0.000167527 -0.000014695 0.000278546 5 1 0.000017281 -0.000188062 -0.000113257 6 1 -0.000060398 0.000067167 0.000001211 7 1 0.000010201 0.000136769 -0.000101055 8 1 -0.000184476 0.000048449 -0.000041658 9 1 0.000189761 0.000023411 0.000212192 10 1 -0.000054286 0.000013860 0.000021337 11 6 0.000188517 0.000344324 0.000038984 12 1 -0.000143263 -0.000071256 0.000093215 13 1 0.000006977 -0.000107487 -0.000121419 14 6 -0.000151064 0.000339783 0.000320742 15 1 0.000230461 -0.000174688 -0.000120939 16 1 -0.000068496 -0.000227237 0.000009966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413404 RMS 0.000185216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299750 RMS 0.000085429 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 14 15 16 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06262 -0.00012 0.00184 0.00910 0.01289 Eigenvalues --- 0.01826 0.01984 0.02691 0.03039 0.03591 Eigenvalues --- 0.03997 0.04150 0.04480 0.04727 0.04911 Eigenvalues --- 0.05241 0.06532 0.06937 0.09007 0.09614 Eigenvalues --- 0.09962 0.10102 0.10917 0.11253 0.12188 Eigenvalues --- 0.14186 0.16116 0.22678 0.28756 0.28777 Eigenvalues --- 0.29097 0.29378 0.29382 0.29509 0.29879 Eigenvalues --- 0.30106 0.30251 0.30700 0.31175 0.33324 Eigenvalues --- 0.35531 0.85298 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.63035 0.46860 -0.22123 0.17933 -0.16251 D24 D23 D35 D31 D22 1 0.15230 0.13660 -0.13250 -0.12790 0.12708 RFO step: Lambda0=1.106234693D-06 Lambda=-2.15136523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09979461 RMS(Int)= 0.02288986 Iteration 2 RMS(Cart)= 0.01975061 RMS(Int)= 0.00142803 Iteration 3 RMS(Cart)= 0.00043113 RMS(Int)= 0.00135801 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00135801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85918 -0.00011 0.00000 0.00172 0.00220 2.86139 R2 2.92078 0.00004 0.00000 -0.00424 -0.00460 2.91618 R3 2.06855 0.00017 0.00000 0.00332 0.00332 2.07187 R4 2.05599 -0.00002 0.00000 -0.00037 -0.00037 2.05562 R5 2.08456 -0.00002 0.00000 -0.00159 -0.00159 2.08297 R6 4.23275 0.00014 0.00000 -0.05568 -0.05572 4.17703 R7 2.82210 -0.00022 0.00000 -0.01393 -0.01459 2.80751 R8 2.07723 -0.00002 0.00000 -0.00411 -0.00411 2.07312 R9 3.85339 0.00007 0.00000 -0.00202 -0.00193 3.85146 R10 2.07139 0.00011 0.00000 0.00983 0.00983 2.08122 R11 2.05845 0.00010 0.00000 0.00030 0.00030 2.05875 R12 2.01904 -0.00018 0.00000 -0.00384 -0.00384 2.01520 R13 2.05378 -0.00012 0.00000 -0.00141 -0.00141 2.05237 R14 2.56076 0.00008 0.00000 0.00502 0.00553 2.56630 R15 2.02301 0.00030 0.00000 0.00662 0.00662 2.02963 R16 2.02844 0.00017 0.00000 0.00238 0.00238 2.03082 A1 1.98737 0.00010 0.00000 -0.00368 -0.00834 1.97903 A2 1.79027 -0.00014 0.00000 0.01098 0.01233 1.80260 A3 2.01316 0.00007 0.00000 -0.00016 0.00135 2.01451 A4 1.89844 0.00008 0.00000 0.00642 0.00780 1.90624 A5 1.91662 -0.00011 0.00000 -0.00716 -0.00590 1.91073 A6 1.84488 0.00000 0.00000 -0.00446 -0.00505 1.83983 A7 1.85233 -0.00001 0.00000 -0.00531 -0.00444 1.84788 A8 1.71619 -0.00009 0.00000 0.00492 0.00143 1.71761 A9 1.64773 -0.00003 0.00000 -0.03151 -0.03058 1.61715 A10 1.89791 0.00010 0.00000 0.02953 0.03102 1.92893 A11 1.96589 0.00005 0.00000 0.05070 0.04601 2.01190 A12 1.88787 -0.00022 0.00000 -0.00506 -0.00599 1.88188 A13 2.01103 -0.00010 0.00000 0.00090 -0.00580 2.00523 A14 1.92026 0.00011 0.00000 -0.01336 -0.01303 1.90723 A15 1.92212 0.00006 0.00000 0.01637 0.01798 1.94010 A16 1.78292 -0.00007 0.00000 -0.05080 -0.04947 1.73345 A17 1.98339 0.00006 0.00000 0.03361 0.03552 2.01891 A18 1.82948 -0.00005 0.00000 0.00654 0.00640 1.83588 A19 1.72342 0.00004 0.00000 -0.01205 -0.01200 1.71142 A20 1.35415 -0.00005 0.00000 -0.00656 -0.00505 1.34910 A21 1.96439 -0.00005 0.00000 0.02372 0.02172 1.98611 A22 2.02281 0.00000 0.00000 0.00027 0.00015 2.02296 A23 2.10250 0.00001 0.00000 -0.00113 0.00039 2.10289 A24 2.08485 0.00001 0.00000 -0.00181 -0.00310 2.08175 A25 1.77901 -0.00004 0.00000 0.01032 0.00954 1.78854 A26 1.46907 -0.00003 0.00000 0.04063 0.04172 1.51079 A27 1.68284 -0.00004 0.00000 -0.03316 -0.03352 1.64932 A28 2.10085 0.00001 0.00000 -0.00384 -0.00352 2.09733 A29 2.10688 0.00009 0.00000 0.00388 0.00320 2.11008 A30 2.04613 -0.00007 0.00000 -0.00462 -0.00438 2.04175 D1 2.81179 -0.00001 0.00000 0.08860 0.08793 2.89971 D2 1.11747 0.00005 0.00000 0.12135 0.12056 1.23803 D3 -1.42344 0.00004 0.00000 0.10123 0.10075 -1.32269 D4 -3.11776 0.00011 0.00000 0.13399 0.13339 -2.98437 D5 0.57257 -0.00002 0.00000 0.10263 0.10303 0.67560 D6 -1.12175 0.00005 0.00000 0.13539 0.13566 -0.98608 D7 -0.10438 -0.00003 0.00000 -0.20848 -0.20809 -0.31247 D8 1.89916 -0.00011 0.00000 -0.28147 -0.28177 1.61739 D9 -2.37587 -0.00008 0.00000 -0.27184 -0.27133 -2.64720 D10 -2.08871 0.00003 0.00000 -0.22398 -0.22345 -2.31216 D11 -0.08518 -0.00005 0.00000 -0.29697 -0.29713 -0.38230 D12 1.92298 -0.00002 0.00000 -0.28734 -0.28669 1.63630 D13 2.18324 0.00005 0.00000 -0.21833 -0.21852 1.96472 D14 -2.09640 -0.00003 0.00000 -0.29131 -0.29220 -2.38860 D15 -0.08825 0.00000 0.00000 -0.28169 -0.28176 -0.37001 D16 -1.37931 -0.00001 0.00000 0.05913 0.06096 -1.31835 D17 2.81195 -0.00001 0.00000 0.05550 0.05579 2.86774 D18 0.77279 0.00006 0.00000 0.05523 0.05602 0.82880 D19 3.03581 0.00001 0.00000 0.06949 0.07059 3.10640 D20 0.94389 0.00001 0.00000 0.06586 0.06542 1.00931 D21 -1.09528 0.00008 0.00000 0.06559 0.06565 -1.02963 D22 -2.96680 0.00011 0.00000 0.13000 0.12930 -2.83750 D23 1.23509 0.00008 0.00000 0.17936 0.17868 1.41377 D24 -0.72541 0.00016 0.00000 0.18639 0.18564 -0.53976 D25 -0.87445 -0.00006 0.00000 0.17561 0.17596 -0.69849 D26 -2.95574 -0.00009 0.00000 0.22497 0.22535 -2.73039 D27 1.36695 -0.00001 0.00000 0.23200 0.23231 1.59925 D28 2.72255 0.00005 0.00000 0.00744 0.00610 2.72865 D29 -1.55789 0.00004 0.00000 0.00934 0.00808 -1.54981 D30 0.48389 0.00003 0.00000 0.00421 0.00213 0.48602 D31 -1.46249 0.00006 0.00000 0.07249 0.07191 -1.39059 D32 0.54025 0.00005 0.00000 0.07440 0.07389 0.61413 D33 2.58203 0.00004 0.00000 0.06927 0.06793 2.64996 D34 0.49057 0.00004 0.00000 -0.06789 -0.06936 0.42121 D35 2.06487 -0.00001 0.00000 -0.01478 -0.01526 2.04960 D36 -1.34163 0.00009 0.00000 -0.03573 -0.03596 -1.37759 D37 -1.53054 0.00002 0.00000 -0.07069 -0.07172 -1.60225 D38 0.04376 -0.00004 0.00000 -0.01758 -0.01762 0.02614 D39 2.92044 0.00006 0.00000 -0.03853 -0.03832 2.88212 D40 2.02856 -0.00004 0.00000 -0.06350 -0.06485 1.96371 D41 -2.68033 -0.00009 0.00000 -0.01038 -0.01075 -2.69108 D42 0.19635 0.00001 0.00000 -0.03134 -0.03145 0.16491 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.420127 0.001800 NO RMS Displacement 0.111912 0.001200 NO Predicted change in Energy=-2.069563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040329 -1.074439 0.197394 2 6 0 0.451289 -1.106405 -0.061055 3 6 0 -0.648099 1.446428 0.297119 4 6 0 -1.638413 0.347607 0.158946 5 1 0 -1.452258 -1.661761 -0.631717 6 1 0 -1.368504 -1.581589 1.102040 7 1 0 -2.001733 0.561844 -0.858424 8 1 0 -2.517901 0.421736 0.797612 9 1 0 -1.149125 2.383694 0.569191 10 1 0 0.788051 -2.111759 0.240325 11 6 0 0.835438 1.115156 1.654785 12 1 0 1.562715 1.779742 1.246618 13 1 0 0.058034 1.574917 2.257948 14 6 0 1.127911 -0.198391 1.837237 15 1 0 2.104538 -0.572851 1.593244 16 1 0 0.507046 -0.821413 2.454710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514181 0.000000 3 C 2.553147 2.802481 0.000000 4 C 1.543178 2.555271 1.485672 0.000000 5 H 1.096384 2.063387 3.342192 2.167340 0.000000 6 H 1.087788 2.211388 3.214929 2.164273 1.737629 7 H 2.171744 3.071835 1.987484 1.101336 2.301682 8 H 2.186782 3.447987 2.190125 1.089444 2.742177 9 H 3.479763 3.890929 1.097050 2.133858 4.230812 10 H 2.102582 1.102259 3.837505 3.455840 2.445801 11 C 3.230606 2.833198 2.038107 2.991087 4.262969 12 H 4.002882 3.357845 2.429063 3.671684 4.945922 13 H 3.531483 3.566779 2.088057 2.964799 4.594260 14 C 2.856189 2.210390 2.869077 3.281360 3.859334 15 H 3.477094 2.398879 3.651635 4.112680 4.334394 16 H 2.748430 2.532470 3.336564 3.352631 3.751145 6 7 8 9 10 6 H 0.000000 7 H 2.972996 0.000000 8 H 2.329614 1.740263 0.000000 9 H 4.006935 2.466609 2.403123 0.000000 10 H 2.382092 4.017250 4.202200 4.906108 0.000000 11 C 3.526375 3.830393 3.529937 2.593491 3.523623 12 H 4.462230 4.315063 4.324027 2.859675 4.093471 13 H 3.651666 3.870495 3.177711 2.227837 4.265595 14 C 2.947175 4.199907 3.841526 3.668787 2.515276 15 H 3.649775 4.915249 4.794703 4.513997 2.435521 16 H 2.434188 4.379981 3.666292 4.070724 2.578266 11 12 13 14 15 11 C 0.000000 12 H 1.066400 0.000000 13 H 1.086067 1.824502 0.000000 14 C 1.358026 2.109714 2.113351 0.000000 15 H 2.112764 2.438938 3.040217 1.074036 0.000000 16 H 2.120854 3.056131 2.445961 1.074665 1.831909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248500 -0.825634 0.241389 2 6 0 -0.205650 -1.363106 -0.715863 3 6 0 -0.252626 1.425121 -0.437504 4 6 0 -1.393378 0.709883 0.190461 5 1 0 -2.177505 -1.287748 -0.112811 6 1 0 -1.142292 -1.145815 1.275549 7 1 0 -2.186870 0.976674 -0.525174 8 1 0 -1.728517 1.105263 1.148712 9 1 0 -0.270824 2.488650 -0.169004 10 1 0 -0.022038 -2.405334 -0.407604 11 6 0 1.593181 0.696041 0.026521 12 1 0 2.116723 1.059501 -0.828469 13 1 0 1.416258 1.419059 0.817397 14 6 0 1.599588 -0.628361 0.326773 15 1 0 2.153439 -1.317409 -0.283158 16 1 0 1.285930 -0.976496 1.293895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5141321 3.3983387 2.2370296 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 222.3668730113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999036 -0.002773 0.001571 -0.043777 Ang= -5.03 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=4723861. 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) = -231.390874374 A.U. after 16 cycles NFock= 16 Conv=0.33D-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 -0.001971559 -0.001120744 -0.002469230 2 6 0.000704663 0.000366714 0.002407294 3 6 0.002081109 0.001275715 0.002589821 4 6 -0.001185088 0.000385368 -0.001991036 5 1 -0.000160777 0.001406356 0.000802979 6 1 0.000493000 -0.000192233 0.000107524 7 1 -0.000058146 -0.001121344 0.000694263 8 1 0.001248169 -0.000168172 0.000443060 9 1 -0.001297980 0.000014567 -0.001447889 10 1 0.000022759 -0.000322126 -0.000367373 11 6 -0.001389603 -0.002218457 -0.000330275 12 1 0.000872583 0.001034803 -0.000562235 13 1 -0.000197003 0.000706613 0.000932012 14 6 0.002063306 -0.002565079 -0.001453485 15 1 -0.001930341 0.001193649 0.000852778 16 1 0.000704908 0.001324368 -0.000208206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589821 RMS 0.001274540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365162 RMS 0.000596407 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 12 13 14 15 20 21 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06330 0.00042 0.00188 0.00853 0.01256 Eigenvalues --- 0.01826 0.02013 0.02713 0.03032 0.03570 Eigenvalues --- 0.03950 0.04157 0.04473 0.04755 0.04942 Eigenvalues --- 0.05274 0.06531 0.07121 0.08962 0.09614 Eigenvalues --- 0.09966 0.10105 0.10878 0.11271 0.12185 Eigenvalues --- 0.14200 0.15946 0.22278 0.28760 0.28804 Eigenvalues --- 0.29099 0.29378 0.29398 0.29513 0.29887 Eigenvalues --- 0.30143 0.30214 0.30727 0.31200 0.33296 Eigenvalues --- 0.35500 0.85487 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.64676 0.45719 -0.22030 0.17744 -0.16071 D24 D31 D35 D23 D22 1 0.14549 -0.13317 -0.13152 0.12981 0.12105 RFO step: Lambda0=2.795268223D-05 Lambda=-4.94523502D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03706896 RMS(Int)= 0.00102596 Iteration 2 RMS(Cart)= 0.00112887 RMS(Int)= 0.00018563 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00018563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86139 0.00070 0.00000 0.00096 0.00100 2.86239 R2 2.91618 -0.00051 0.00000 0.00133 0.00129 2.91748 R3 2.07187 -0.00130 0.00000 -0.00462 -0.00462 2.06724 R4 2.05562 0.00003 0.00000 0.00052 0.00052 2.05614 R5 2.08297 0.00020 0.00000 0.00085 0.00085 2.08382 R6 4.17703 -0.00041 0.00000 0.00557 0.00556 4.18260 R7 2.80751 0.00101 0.00000 0.00854 0.00848 2.81599 R8 2.07312 0.00025 0.00000 0.00305 0.00305 2.07618 R9 3.85146 -0.00007 0.00000 0.04066 0.04068 3.89214 R10 2.08122 -0.00084 0.00000 -0.00585 -0.00585 2.07538 R11 2.05875 -0.00076 0.00000 -0.00111 -0.00111 2.05764 R12 2.01520 0.00146 0.00000 0.00346 0.00346 2.01866 R13 2.05237 0.00096 0.00000 0.00051 0.00051 2.05288 R14 2.56630 0.00027 0.00000 -0.00376 -0.00371 2.56259 R15 2.02963 -0.00237 0.00000 -0.00661 -0.00661 2.02302 R16 2.03082 -0.00129 0.00000 -0.00243 -0.00243 2.02839 A1 1.97903 -0.00042 0.00000 0.00505 0.00440 1.98343 A2 1.80260 0.00102 0.00000 -0.00054 -0.00034 1.80226 A3 2.01451 -0.00058 0.00000 -0.00564 -0.00544 2.00908 A4 1.90624 -0.00069 0.00000 -0.00590 -0.00576 1.90048 A5 1.91073 0.00058 0.00000 0.00259 0.00283 1.91356 A6 1.83983 0.00009 0.00000 0.00384 0.00376 1.84359 A7 1.84788 0.00012 0.00000 0.00188 0.00190 1.84979 A8 1.71761 0.00083 0.00000 0.01486 0.01441 1.73203 A9 1.61715 0.00034 0.00000 0.01080 0.01081 1.62796 A10 1.92893 -0.00094 0.00000 -0.02139 -0.02097 1.90796 A11 2.01190 -0.00009 0.00000 -0.02265 -0.02305 1.98885 A12 1.88188 0.00150 0.00000 0.02379 0.02350 1.90539 A13 2.00523 0.00048 0.00000 0.00734 0.00645 2.01168 A14 1.90723 -0.00083 0.00000 0.00241 0.00227 1.90950 A15 1.94010 -0.00021 0.00000 -0.00922 -0.00903 1.93107 A16 1.73345 0.00063 0.00000 0.02439 0.02450 1.75795 A17 2.01891 -0.00042 0.00000 -0.01989 -0.01964 1.99928 A18 1.83588 0.00037 0.00000 -0.00018 -0.00012 1.83576 A19 1.71142 -0.00048 0.00000 -0.01267 -0.01274 1.69868 A20 1.34910 0.00040 0.00000 0.00455 0.00469 1.35379 A21 1.98611 0.00034 0.00000 -0.00493 -0.00507 1.98105 A22 2.02296 -0.00017 0.00000 -0.00206 -0.00208 2.02088 A23 2.10289 0.00014 0.00000 0.00061 0.00071 2.10360 A24 2.08175 -0.00009 0.00000 0.00743 0.00723 2.08898 A25 1.78854 -0.00012 0.00000 0.00291 0.00299 1.79153 A26 1.51079 0.00037 0.00000 -0.00794 -0.00789 1.50290 A27 1.64932 0.00029 0.00000 0.01200 0.01191 1.66123 A28 2.09733 0.00008 0.00000 -0.00106 -0.00093 2.09640 A29 2.11008 -0.00051 0.00000 -0.00438 -0.00455 2.10552 A30 2.04175 0.00030 0.00000 0.00358 0.00359 2.04534 D1 2.89971 0.00030 0.00000 -0.02506 -0.02508 2.87463 D2 1.23803 -0.00033 0.00000 -0.04122 -0.04121 1.19682 D3 -1.32269 -0.00011 0.00000 -0.02995 -0.03001 -1.35270 D4 -2.98437 -0.00073 0.00000 -0.04611 -0.04613 -3.03050 D5 0.67560 0.00038 0.00000 -0.02834 -0.02827 0.64732 D6 -0.98608 -0.00024 0.00000 -0.04450 -0.04440 -1.03048 D7 -0.31247 0.00029 0.00000 0.07625 0.07629 -0.23618 D8 1.61739 0.00081 0.00000 0.11180 0.11174 1.72913 D9 -2.64720 0.00065 0.00000 0.10773 0.10777 -2.53943 D10 -2.31216 -0.00029 0.00000 0.07773 0.07783 -2.23433 D11 -0.38230 0.00023 0.00000 0.11328 0.11327 -0.26903 D12 1.63630 0.00006 0.00000 0.10921 0.10931 1.74560 D13 1.96472 -0.00034 0.00000 0.07498 0.07498 2.03970 D14 -2.38860 0.00018 0.00000 0.11053 0.11042 -2.27818 D15 -0.37001 0.00001 0.00000 0.10646 0.10646 -0.26355 D16 -1.31835 0.00046 0.00000 -0.00244 -0.00214 -1.32050 D17 2.86774 0.00030 0.00000 0.00023 0.00039 2.86813 D18 0.82880 -0.00002 0.00000 -0.00257 -0.00238 0.82642 D19 3.10640 0.00020 0.00000 -0.00753 -0.00745 3.09895 D20 1.00931 0.00005 0.00000 -0.00487 -0.00492 1.00439 D21 -1.02963 -0.00027 0.00000 -0.00767 -0.00769 -1.03732 D22 -2.83750 -0.00080 0.00000 -0.05758 -0.05778 -2.89528 D23 1.41377 -0.00041 0.00000 -0.07808 -0.07836 1.33541 D24 -0.53976 -0.00105 0.00000 -0.08475 -0.08489 -0.62465 D25 -0.69849 0.00038 0.00000 -0.05983 -0.05972 -0.75821 D26 -2.73039 0.00078 0.00000 -0.08032 -0.08030 -2.81070 D27 1.59925 0.00014 0.00000 -0.08700 -0.08683 1.51242 D28 2.72865 -0.00007 0.00000 0.00848 0.00844 2.73709 D29 -1.54981 -0.00014 0.00000 0.00892 0.00885 -1.54096 D30 0.48602 -0.00009 0.00000 0.01892 0.01866 0.50468 D31 -1.39059 -0.00018 0.00000 -0.01687 -0.01702 -1.40761 D32 0.61413 -0.00025 0.00000 -0.01644 -0.01661 0.59752 D33 2.64996 -0.00021 0.00000 -0.00644 -0.00680 2.64316 D34 0.42121 -0.00049 0.00000 0.00032 0.00017 0.42138 D35 2.04960 -0.00010 0.00000 -0.00763 -0.00764 2.04197 D36 -1.37759 -0.00058 0.00000 -0.01467 -0.01468 -1.39228 D37 -1.60225 -0.00022 0.00000 0.02182 0.02168 -1.58057 D38 0.02614 0.00016 0.00000 0.01387 0.01387 0.04001 D39 2.88212 -0.00031 0.00000 0.00683 0.00683 2.88895 D40 1.96371 0.00014 0.00000 0.00633 0.00617 1.96988 D41 -2.69108 0.00053 0.00000 -0.00162 -0.00164 -2.69272 D42 0.16491 0.00005 0.00000 -0.00866 -0.00868 0.15623 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.144364 0.001800 NO RMS Displacement 0.037038 0.001200 NO Predicted change in Energy=-2.677333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037961 -1.079324 0.172320 2 6 0 0.460087 -1.112046 -0.049323 3 6 0 -0.638418 1.450168 0.270506 4 6 0 -1.633170 0.345187 0.170200 5 1 0 -1.431018 -1.628662 -0.688164 6 1 0 -1.386865 -1.620128 1.049632 7 1 0 -2.073406 0.555257 -0.813770 8 1 0 -2.460940 0.416381 0.874006 9 1 0 -1.158818 2.386734 0.513598 10 1 0 0.789275 -2.121215 0.249307 11 6 0 0.842507 1.118227 1.662903 12 1 0 1.574490 1.772480 1.241871 13 1 0 0.067078 1.595456 2.255430 14 6 0 1.120941 -0.195161 1.853687 15 1 0 2.092034 -0.578317 1.616586 16 1 0 0.492843 -0.802521 2.477182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514710 0.000000 3 C 2.562734 2.806055 0.000000 4 C 1.543861 2.559970 1.490160 0.000000 5 H 1.093938 2.061866 3.320611 2.161882 0.000000 6 H 1.088062 2.208412 3.254831 2.167147 1.738378 7 H 2.171721 3.127757 2.008908 1.098241 2.279899 8 H 2.180450 3.423598 2.180484 1.088859 2.771879 9 H 3.484915 3.896048 1.098665 2.123875 4.200206 10 H 2.104817 1.102709 3.846237 3.457982 2.459911 11 C 3.253801 2.837619 2.059634 2.992445 4.271045 12 H 4.012682 3.351054 2.438113 3.670794 4.932127 13 H 3.565796 3.577277 2.111577 2.966850 4.615623 14 C 2.875690 2.213335 2.882518 3.272801 3.876651 15 H 3.483357 2.392356 3.658149 4.101468 4.339008 16 H 2.780714 2.545606 3.350191 3.340558 3.795151 6 7 8 9 10 6 H 0.000000 7 H 2.945489 0.000000 8 H 2.309080 1.737255 0.000000 9 H 4.048984 2.439812 2.389080 0.000000 10 H 2.372170 4.060613 4.170556 4.917979 0.000000 11 C 3.583962 3.866961 3.468098 2.633498 3.534837 12 H 4.507367 4.360554 4.273058 2.894592 4.094216 13 H 3.729326 3.883771 3.112784 2.272206 4.284827 14 C 2.994348 4.228747 3.763459 3.695851 2.528581 15 H 3.675533 4.954039 4.719155 4.536093 2.438681 16 H 2.497936 4.388571 3.575015 4.093286 2.605811 11 12 13 14 15 11 C 0.000000 12 H 1.068229 0.000000 13 H 1.086336 1.825084 0.000000 14 C 1.356065 2.109890 2.116207 0.000000 15 H 2.107540 2.436084 3.038726 1.070536 0.000000 16 H 2.115322 3.053945 2.445555 1.073377 1.829837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270268 -0.819714 0.225763 2 6 0 -0.212617 -1.364740 -0.711609 3 6 0 -0.249135 1.429489 -0.456862 4 6 0 -1.377571 0.720330 0.209700 5 1 0 -2.198184 -1.243517 -0.169284 6 1 0 -1.201784 -1.170817 1.253340 7 1 0 -2.215932 1.021026 -0.432847 8 1 0 -1.627476 1.098055 1.199894 9 1 0 -0.287129 2.496636 -0.198371 10 1 0 -0.045962 -2.411040 -0.405912 11 6 0 1.608918 0.682656 0.024774 12 1 0 2.125326 1.032439 -0.842456 13 1 0 1.443449 1.419578 0.805603 14 6 0 1.597611 -0.637638 0.333977 15 1 0 2.138651 -1.335654 -0.271083 16 1 0 1.287415 -0.969007 1.306660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4950469 3.3759573 2.2270764 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 221.9553454100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000470 -0.001112 0.004316 Ang= -0.51 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=4723888. 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) = -231.391098298 A.U. after 15 cycles NFock= 15 Conv=0.64D-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 0.000142682 0.000026828 0.000385061 2 6 0.000044949 0.000180548 -0.000333291 3 6 -0.000074929 -0.000343759 -0.000477738 4 6 0.000142709 0.000126178 0.000147963 5 1 0.000007845 -0.000133987 -0.000101202 6 1 -0.000037440 -0.000082209 -0.000051960 7 1 -0.000085797 0.000223935 0.000038826 8 1 -0.000052731 -0.000045169 -0.000022337 9 1 0.000086507 -0.000004864 0.000119377 10 1 -0.000052667 0.000037652 0.000176209 11 6 0.000103964 0.000256701 0.000070506 12 1 -0.000044653 -0.000031464 -0.000001536 13 1 -0.000054156 -0.000043726 0.000035950 14 6 -0.000194162 0.000028371 0.000111093 15 1 0.000137993 -0.000098732 -0.000073210 16 1 -0.000070114 -0.000096303 -0.000023708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477738 RMS 0.000149739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219875 RMS 0.000073617 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 13 14 15 19 20 21 22 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06058 0.00048 0.00224 0.00849 0.01268 Eigenvalues --- 0.01818 0.02013 0.02740 0.03033 0.03584 Eigenvalues --- 0.04013 0.04195 0.04474 0.04746 0.04947 Eigenvalues --- 0.05336 0.06511 0.07118 0.08965 0.09620 Eigenvalues --- 0.09974 0.10102 0.10904 0.11279 0.12191 Eigenvalues --- 0.14220 0.16061 0.22483 0.28762 0.28802 Eigenvalues --- 0.29100 0.29380 0.29401 0.29515 0.29890 Eigenvalues --- 0.30170 0.30239 0.30735 0.31219 0.33302 Eigenvalues --- 0.35525 0.85510 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 -0.63816 -0.47121 0.21981 -0.17255 0.15819 D24 D35 D23 D31 D22 1 -0.14446 0.13557 -0.12915 0.12823 -0.11828 RFO step: Lambda0=1.761300872D-07 Lambda=-2.89291537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02448633 RMS(Int)= 0.00035759 Iteration 2 RMS(Cart)= 0.00042470 RMS(Int)= 0.00006772 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86239 -0.00005 0.00000 -0.00140 -0.00137 2.86102 R2 2.91748 0.00009 0.00000 0.00132 0.00130 2.91878 R3 2.06724 0.00014 0.00000 0.00148 0.00148 2.06872 R4 2.05614 0.00001 0.00000 -0.00009 -0.00009 2.05605 R5 2.08382 0.00000 0.00000 0.00051 0.00051 2.08433 R6 4.18260 -0.00007 0.00000 0.01296 0.01295 4.19555 R7 2.81599 -0.00021 0.00000 0.00110 0.00106 2.81705 R8 2.07618 -0.00002 0.00000 0.00016 0.00016 2.07633 R9 3.89214 0.00002 0.00000 -0.01989 -0.01988 3.87226 R10 2.07538 0.00004 0.00000 -0.00084 -0.00084 2.07453 R11 2.05764 0.00002 0.00000 0.00046 0.00046 2.05810 R12 2.01866 -0.00005 0.00000 -0.00014 -0.00014 2.01852 R13 2.05288 0.00004 0.00000 0.00059 0.00059 2.05347 R14 2.56259 0.00004 0.00000 0.00001 0.00004 2.56263 R15 2.02302 0.00018 0.00000 0.00102 0.00102 2.02404 R16 2.02839 0.00008 0.00000 0.00038 0.00038 2.02877 A1 1.98343 -0.00004 0.00000 0.00128 0.00107 1.98450 A2 1.80226 -0.00006 0.00000 -0.00560 -0.00555 1.79671 A3 2.00908 0.00003 0.00000 0.00198 0.00206 2.01114 A4 1.90048 0.00006 0.00000 0.00042 0.00050 1.90098 A5 1.91356 0.00005 0.00000 0.00169 0.00173 1.91528 A6 1.84359 -0.00005 0.00000 -0.00047 -0.00049 1.84310 A7 1.84979 -0.00010 0.00000 -0.00182 -0.00178 1.84801 A8 1.73203 -0.00007 0.00000 -0.00553 -0.00566 1.72637 A9 1.62796 -0.00010 0.00000 0.00455 0.00461 1.63257 A10 1.90796 0.00003 0.00000 -0.00137 -0.00140 1.90656 A11 1.98885 0.00002 0.00000 -0.00735 -0.00765 1.98120 A12 1.90539 -0.00017 0.00000 -0.01301 -0.01303 1.89236 A13 2.01168 -0.00005 0.00000 -0.00153 -0.00184 2.00984 A14 1.90950 0.00018 0.00000 0.00551 0.00556 1.91506 A15 1.93107 -0.00002 0.00000 -0.00269 -0.00260 1.92847 A16 1.75795 -0.00012 0.00000 0.00681 0.00690 1.76485 A17 1.99928 0.00008 0.00000 -0.00359 -0.00351 1.99577 A18 1.83576 -0.00007 0.00000 -0.00305 -0.00307 1.83268 A19 1.69868 0.00005 0.00000 0.01065 0.01066 1.70934 A20 1.35379 0.00002 0.00000 0.00008 0.00014 1.35394 A21 1.98105 -0.00008 0.00000 -0.00558 -0.00570 1.97535 A22 2.02088 0.00002 0.00000 0.00144 0.00142 2.02230 A23 2.10360 0.00000 0.00000 -0.00072 -0.00065 2.10294 A24 2.08898 -0.00001 0.00000 -0.00271 -0.00278 2.08620 A25 1.79153 -0.00001 0.00000 -0.00194 -0.00201 1.78953 A26 1.50290 -0.00004 0.00000 -0.00719 -0.00712 1.49578 A27 1.66123 -0.00002 0.00000 -0.00228 -0.00227 1.65896 A28 2.09640 -0.00002 0.00000 0.00181 0.00181 2.09822 A29 2.10552 0.00006 0.00000 0.00180 0.00177 2.10729 A30 2.04534 -0.00002 0.00000 -0.00043 -0.00046 2.04488 D1 2.87463 -0.00006 0.00000 -0.02206 -0.02210 2.85252 D2 1.19682 0.00009 0.00000 -0.02483 -0.02491 1.17191 D3 -1.35270 -0.00004 0.00000 -0.02439 -0.02441 -1.37710 D4 -3.03050 0.00011 0.00000 -0.02716 -0.02721 -3.05772 D5 0.64732 -0.00012 0.00000 -0.02749 -0.02748 0.61984 D6 -1.03048 0.00003 0.00000 -0.03027 -0.03029 -1.06077 D7 -0.23618 0.00000 0.00000 0.04325 0.04323 -0.19294 D8 1.72913 -0.00006 0.00000 0.05449 0.05446 1.78359 D9 -2.53943 -0.00004 0.00000 0.05248 0.05249 -2.48694 D10 -2.23433 0.00006 0.00000 0.04915 0.04915 -2.18518 D11 -0.26903 0.00000 0.00000 0.06039 0.06038 -0.20865 D12 1.74560 0.00001 0.00000 0.05838 0.05841 1.80401 D13 2.03970 0.00005 0.00000 0.04855 0.04851 2.08822 D14 -2.27818 -0.00001 0.00000 0.05979 0.05974 -2.21844 D15 -0.26355 0.00000 0.00000 0.05778 0.05777 -0.20578 D16 -1.32050 -0.00012 0.00000 -0.01524 -0.01519 -1.33568 D17 2.86813 -0.00009 0.00000 -0.01543 -0.01541 2.85272 D18 0.82642 -0.00007 0.00000 -0.01458 -0.01457 0.81185 D19 3.09895 0.00000 0.00000 -0.01364 -0.01360 3.08535 D20 1.00439 0.00003 0.00000 -0.01382 -0.01382 0.99057 D21 -1.03732 0.00006 0.00000 -0.01297 -0.01298 -1.05030 D22 -2.89528 0.00008 0.00000 -0.02122 -0.02121 -2.91649 D23 1.33541 -0.00003 0.00000 -0.03141 -0.03139 1.30402 D24 -0.62465 0.00008 0.00000 -0.03033 -0.03036 -0.65501 D25 -0.75821 -0.00010 0.00000 -0.04426 -0.04426 -0.80247 D26 -2.81070 -0.00022 0.00000 -0.05445 -0.05445 -2.86515 D27 1.51242 -0.00011 0.00000 -0.05338 -0.05341 1.45901 D28 2.73709 0.00007 0.00000 0.00922 0.00911 2.74621 D29 -1.54096 0.00009 0.00000 0.00874 0.00865 -1.53231 D30 0.50468 0.00008 0.00000 0.00595 0.00583 0.51051 D31 -1.40761 0.00000 0.00000 -0.00742 -0.00741 -1.41501 D32 0.59752 0.00001 0.00000 -0.00789 -0.00787 0.58965 D33 2.64316 0.00001 0.00000 -0.01068 -0.01069 2.63247 D34 0.42138 0.00004 0.00000 0.01476 0.01469 0.43607 D35 2.04197 -0.00001 0.00000 0.00557 0.00553 2.04750 D36 -1.39228 0.00005 0.00000 0.01815 0.01814 -1.37414 D37 -1.58057 0.00005 0.00000 0.00533 0.00529 -1.57528 D38 0.04001 -0.00001 0.00000 -0.00386 -0.00387 0.03614 D39 2.88895 0.00006 0.00000 0.00872 0.00874 2.89770 D40 1.96988 0.00001 0.00000 0.01058 0.01052 1.98041 D41 -2.69272 -0.00004 0.00000 0.00139 0.00137 -2.69135 D42 0.15623 0.00002 0.00000 0.01397 0.01398 0.17020 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.095322 0.001800 NO RMS Displacement 0.024544 0.001200 NO Predicted change in Energy=-1.500179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032057 -1.084610 0.160505 2 6 0 0.466626 -1.115035 -0.052038 3 6 0 -0.626526 1.443504 0.258101 4 6 0 -1.626830 0.340610 0.185535 5 1 0 -1.415107 -1.613676 -0.718001 6 1 0 -1.390073 -1.647317 1.020134 7 1 0 -2.111087 0.556927 -0.775639 8 1 0 -2.424069 0.408141 0.924448 9 1 0 -1.140881 2.383294 0.501991 10 1 0 0.793823 -2.124318 0.249385 11 6 0 0.839882 1.126703 1.653862 12 1 0 1.583176 1.769659 1.235443 13 1 0 0.063911 1.615446 2.236788 14 6 0 1.104356 -0.187045 1.861432 15 1 0 2.073760 -0.583710 1.637575 16 1 0 0.459757 -0.786056 2.476453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513985 0.000000 3 C 2.562292 2.799516 0.000000 4 C 1.544549 2.560840 1.490721 0.000000 5 H 1.094719 2.057442 3.304691 2.163432 0.000000 6 H 1.088014 2.209119 3.273663 2.168977 1.738640 7 H 2.176078 3.156527 2.014587 1.097795 2.280182 8 H 2.179360 3.410236 2.178796 1.089102 2.793455 9 H 3.486375 3.889644 1.098748 2.123405 4.188001 10 H 2.103029 1.102980 3.840159 3.455359 2.464946 11 C 3.259475 2.841620 2.049113 2.976340 4.268534 12 H 4.017685 3.350486 2.438106 3.667238 4.924693 13 H 3.578044 3.585587 2.102729 2.948127 4.620119 14 C 2.874550 2.220188 2.867980 3.247527 3.877685 15 H 3.475447 2.391647 3.647477 4.081318 4.333792 16 H 2.770967 2.549812 3.327466 3.297200 3.795340 6 7 8 9 10 6 H 0.000000 7 H 2.933148 0.000000 8 H 2.302871 1.735048 0.000000 9 H 4.071412 2.430896 2.392962 0.000000 10 H 2.364527 4.083902 4.150167 4.911766 0.000000 11 C 3.615176 3.864627 3.420782 2.613283 3.541724 12 H 4.534567 4.377528 4.243638 2.887038 4.093708 13 H 3.773585 3.863392 3.061024 2.247362 4.297485 14 C 3.010374 4.224537 3.698914 3.673664 2.539321 15 H 3.675681 4.963627 4.660770 4.519577 2.436961 16 H 2.506892 4.357631 3.485868 4.062674 2.619614 11 12 13 14 15 11 C 0.000000 12 H 1.068154 0.000000 13 H 1.086648 1.826099 0.000000 14 C 1.356084 2.109459 2.114803 0.000000 15 H 2.109083 2.437360 3.038887 1.071074 0.000000 16 H 2.116554 3.055136 2.445679 1.073580 1.830209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296494 -0.789754 0.216830 2 6 0 -0.249205 -1.362725 -0.714320 3 6 0 -0.208141 1.425826 -0.470218 4 6 0 -1.344308 0.754044 0.222663 5 1 0 -2.232749 -1.172264 -0.202125 6 1 0 -1.260532 -1.160120 1.239234 7 1 0 -2.194245 1.100682 -0.379502 8 1 0 -1.540424 1.125647 1.227447 9 1 0 -0.209460 2.494544 -0.215094 10 1 0 -0.112285 -2.412584 -0.405104 11 6 0 1.622965 0.645901 0.017256 12 1 0 2.155688 0.966103 -0.851438 13 1 0 1.476578 1.398065 0.787726 14 6 0 1.572494 -0.668278 0.347937 15 1 0 2.095222 -1.393164 -0.242398 16 1 0 1.238345 -0.976990 1.320365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4923139 3.3885869 2.2385654 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 222.1409644650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.000893 0.000115 0.013401 Ang= 1.54 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=4723891. 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) = -231.391112180 A.U. after 15 cycles NFock= 15 Conv=0.61D-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 -0.000152683 0.000013854 -0.000376541 2 6 -0.000041668 -0.000146411 0.000333694 3 6 0.000234532 0.000127937 0.000209581 4 6 -0.000059109 0.000025393 0.000035004 5 1 -0.000027577 0.000094293 0.000109967 6 1 0.000022442 0.000034277 0.000022020 7 1 0.000028711 -0.000068992 0.000038462 8 1 0.000023797 -0.000001709 -0.000005903 9 1 -0.000121330 -0.000042762 -0.000084771 10 1 0.000139445 -0.000008314 -0.000180876 11 6 -0.000141163 -0.000257291 -0.000011578 12 1 -0.000007019 0.000061030 -0.000055320 13 1 0.000021372 0.000044467 -0.000050935 14 6 0.000187517 -0.000143359 -0.000119277 15 1 -0.000151109 0.000127113 0.000107068 16 1 0.000043840 0.000140474 0.000029405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376541 RMS 0.000126578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206218 RMS 0.000061819 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 18 19 20 21 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06050 0.00027 0.00161 0.00924 0.01281 Eigenvalues --- 0.01831 0.02022 0.02811 0.03050 0.03600 Eigenvalues --- 0.04005 0.04188 0.04485 0.04821 0.04944 Eigenvalues --- 0.05341 0.06526 0.07172 0.08968 0.09617 Eigenvalues --- 0.09967 0.10107 0.10902 0.11276 0.12198 Eigenvalues --- 0.14222 0.16144 0.22574 0.28770 0.28799 Eigenvalues --- 0.29101 0.29380 0.29403 0.29514 0.29891 Eigenvalues --- 0.30181 0.30259 0.30747 0.31223 0.33318 Eigenvalues --- 0.35530 0.85497 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.64223 0.46845 -0.22886 0.16629 -0.16088 D24 D35 D40 D23 D31 1 0.13988 -0.13876 -0.12723 0.12502 -0.11888 RFO step: Lambda0=3.231365877D-07 Lambda=-7.84158893D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01423373 RMS(Int)= 0.00009771 Iteration 2 RMS(Cart)= 0.00012582 RMS(Int)= 0.00002224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86102 0.00012 0.00000 -0.00085 -0.00083 2.86018 R2 2.91878 -0.00004 0.00000 0.00029 0.00029 2.91907 R3 2.06872 -0.00012 0.00000 -0.00014 -0.00014 2.06858 R4 2.05605 -0.00001 0.00000 0.00003 0.00003 2.05608 R5 2.08433 0.00000 0.00000 -0.00019 -0.00019 2.08414 R6 4.19555 0.00005 0.00000 0.01724 0.01724 4.21278 R7 2.81705 0.00002 0.00000 0.00130 0.00129 2.81834 R8 2.07633 0.00000 0.00000 0.00034 0.00034 2.07668 R9 3.87226 -0.00013 0.00000 -0.00749 -0.00749 3.86477 R10 2.07453 -0.00006 0.00000 -0.00073 -0.00073 2.07380 R11 2.05810 -0.00002 0.00000 0.00008 0.00008 2.05818 R12 2.01852 0.00005 0.00000 0.00011 0.00011 2.01863 R13 2.05347 -0.00002 0.00000 -0.00004 -0.00004 2.05343 R14 2.56263 -0.00006 0.00000 -0.00088 -0.00088 2.56175 R15 2.02404 -0.00021 0.00000 -0.00068 -0.00068 2.02336 R16 2.02877 -0.00009 0.00000 -0.00022 -0.00022 2.02856 A1 1.98450 0.00001 0.00000 0.00114 0.00109 1.98559 A2 1.79671 0.00008 0.00000 -0.00094 -0.00093 1.79579 A3 2.01114 -0.00003 0.00000 0.00012 0.00014 2.01128 A4 1.90098 -0.00005 0.00000 -0.00047 -0.00046 1.90052 A5 1.91528 -0.00001 0.00000 -0.00004 -0.00003 1.91525 A6 1.84310 0.00001 0.00000 -0.00001 -0.00001 1.84309 A7 1.84801 0.00014 0.00000 0.00356 0.00359 1.85160 A8 1.72637 0.00005 0.00000 -0.00382 -0.00387 1.72250 A9 1.63257 0.00008 0.00000 0.00619 0.00621 1.63878 A10 1.90656 -0.00009 0.00000 -0.00400 -0.00397 1.90258 A11 1.98120 -0.00001 0.00000 -0.00365 -0.00372 1.97748 A12 1.89236 0.00012 0.00000 -0.00154 -0.00155 1.89081 A13 2.00984 0.00002 0.00000 0.00101 0.00093 2.01077 A14 1.91506 -0.00006 0.00000 0.00080 0.00081 1.91587 A15 1.92847 0.00001 0.00000 -0.00143 -0.00140 1.92706 A16 1.76485 0.00002 0.00000 0.00300 0.00302 1.76787 A17 1.99577 0.00000 0.00000 -0.00182 -0.00179 1.99398 A18 1.83268 0.00001 0.00000 -0.00122 -0.00123 1.83146 A19 1.70934 -0.00010 0.00000 0.00307 0.00307 1.71242 A20 1.35394 -0.00006 0.00000 -0.00136 -0.00132 1.35261 A21 1.97535 0.00013 0.00000 -0.00148 -0.00154 1.97380 A22 2.02230 -0.00004 0.00000 -0.00020 -0.00020 2.02210 A23 2.10294 0.00002 0.00000 0.00014 0.00017 2.10311 A24 2.08620 0.00002 0.00000 -0.00011 -0.00014 2.08606 A25 1.78953 -0.00007 0.00000 -0.00388 -0.00391 1.78561 A26 1.49578 0.00007 0.00000 -0.00624 -0.00620 1.48957 A27 1.65896 0.00008 0.00000 0.00655 0.00655 1.66551 A28 2.09822 0.00000 0.00000 0.00089 0.00088 2.09910 A29 2.10729 -0.00006 0.00000 -0.00059 -0.00060 2.10669 A30 2.04488 0.00004 0.00000 0.00070 0.00071 2.04558 D1 2.85252 0.00005 0.00000 -0.00856 -0.00857 2.84395 D2 1.17191 -0.00007 0.00000 -0.01462 -0.01463 1.15729 D3 -1.37710 0.00004 0.00000 -0.00914 -0.00915 -1.38626 D4 -3.05772 -0.00008 0.00000 -0.01520 -0.01521 -3.07292 D5 0.61984 0.00009 0.00000 -0.00968 -0.00968 0.61016 D6 -1.06077 -0.00003 0.00000 -0.01574 -0.01573 -1.07650 D7 -0.19294 0.00006 0.00000 0.02266 0.02266 -0.17028 D8 1.78359 0.00006 0.00000 0.02755 0.02754 1.81113 D9 -2.48694 0.00004 0.00000 0.02571 0.02572 -2.46122 D10 -2.18518 -0.00001 0.00000 0.02346 0.02347 -2.16172 D11 -0.20865 -0.00002 0.00000 0.02835 0.02835 -0.18030 D12 1.80401 -0.00003 0.00000 0.02652 0.02653 1.83054 D13 2.08822 0.00001 0.00000 0.02376 0.02375 2.11197 D14 -2.21844 0.00000 0.00000 0.02865 0.02863 -2.18980 D15 -0.20578 -0.00001 0.00000 0.02681 0.02681 -0.17896 D16 -1.33568 0.00010 0.00000 -0.01147 -0.01144 -1.34712 D17 2.85272 0.00009 0.00000 -0.01089 -0.01089 2.84183 D18 0.81185 0.00005 0.00000 -0.01095 -0.01094 0.80091 D19 3.08535 -0.00006 0.00000 -0.01580 -0.01577 3.06958 D20 0.99057 -0.00007 0.00000 -0.01522 -0.01523 0.97534 D21 -1.05030 -0.00011 0.00000 -0.01528 -0.01528 -1.06558 D22 -2.91649 -0.00007 0.00000 -0.01247 -0.01248 -2.92896 D23 1.30402 -0.00002 0.00000 -0.01582 -0.01583 1.28819 D24 -0.65501 -0.00005 0.00000 -0.01538 -0.01540 -0.67041 D25 -0.80247 0.00001 0.00000 -0.01976 -0.01975 -0.82222 D26 -2.86515 0.00007 0.00000 -0.02312 -0.02311 -2.88825 D27 1.45901 0.00004 0.00000 -0.02268 -0.02268 1.43633 D28 2.74621 0.00001 0.00000 -0.00592 -0.00595 2.74026 D29 -1.53231 -0.00001 0.00000 -0.00674 -0.00677 -1.53908 D30 0.51051 -0.00001 0.00000 -0.00733 -0.00736 0.50314 D31 -1.41501 -0.00002 0.00000 -0.01452 -0.01452 -1.42954 D32 0.58965 -0.00005 0.00000 -0.01534 -0.01535 0.57430 D33 2.63247 -0.00004 0.00000 -0.01592 -0.01594 2.61653 D34 0.43607 -0.00002 0.00000 0.01470 0.01466 0.45073 D35 2.04750 0.00002 0.00000 0.00524 0.00522 2.05272 D36 -1.37414 -0.00005 0.00000 0.00950 0.00949 -1.36464 D37 -1.57528 -0.00001 0.00000 0.01162 0.01160 -1.56368 D38 0.03614 0.00004 0.00000 0.00217 0.00217 0.03831 D39 2.89770 -0.00003 0.00000 0.00642 0.00643 2.90413 D40 1.98041 -0.00001 0.00000 0.01216 0.01213 1.99254 D41 -2.69135 0.00004 0.00000 0.00270 0.00269 -2.68866 D42 0.17020 -0.00003 0.00000 0.00696 0.00696 0.17716 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.046628 0.001800 NO RMS Displacement 0.014243 0.001200 NO Predicted change in Energy=-3.816667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029011 -1.087615 0.152031 2 6 0 0.470011 -1.117554 -0.054973 3 6 0 -0.622471 1.441615 0.254698 4 6 0 -1.623313 0.337574 0.193918 5 1 0 -1.408460 -1.603908 -0.735495 6 1 0 -1.391508 -1.661983 1.002036 7 1 0 -2.128210 0.557276 -0.755355 8 1 0 -2.405546 0.400912 0.949123 9 1 0 -1.139201 2.380127 0.499307 10 1 0 0.799437 -2.127344 0.241921 11 6 0 0.841219 1.130810 1.648844 12 1 0 1.590124 1.763605 1.224832 13 1 0 0.068931 1.631704 2.226282 14 6 0 1.094656 -0.182430 1.869910 15 1 0 2.061027 -0.589496 1.653458 16 1 0 0.440974 -0.770778 2.485437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513544 0.000000 3 C 2.563750 2.799778 0.000000 4 C 1.544705 2.561514 1.491404 0.000000 5 H 1.094643 2.056284 3.297495 2.163175 0.000000 6 H 1.088032 2.208829 3.283634 2.169105 1.738585 7 H 2.176523 3.169597 2.017303 1.097410 2.277971 8 H 2.178512 3.403348 2.178220 1.089143 2.802039 9 H 3.486828 3.889802 1.098930 2.121238 4.179686 10 H 2.105312 1.102879 3.841803 3.456565 2.470655 11 C 3.264907 2.845335 2.045149 2.969841 4.269053 12 H 4.017490 3.345689 2.437297 3.663677 4.916761 13 H 3.592031 3.594915 2.097931 2.944311 4.628606 14 C 2.877574 2.229308 2.862684 3.235230 3.882567 15 H 3.471418 2.393515 3.644599 4.069899 4.332836 16 H 2.775973 2.564133 3.316895 3.277314 3.806430 6 7 8 9 10 6 H 0.000000 7 H 2.925109 0.000000 8 H 2.299263 1.733958 0.000000 9 H 4.081059 2.423861 2.392332 0.000000 10 H 2.365286 4.095469 4.142961 4.913436 0.000000 11 C 3.633610 3.863500 3.400565 2.608504 3.549189 12 H 4.546914 4.382053 4.230641 2.890623 4.090328 13 H 3.805264 3.856422 3.044506 2.236551 4.312976 14 C 3.020479 4.222091 3.665999 3.665428 2.553467 15 H 3.673497 4.966606 4.628960 4.515770 2.439061 16 H 2.520459 4.343635 3.440319 4.045969 2.646153 11 12 13 14 15 11 C 0.000000 12 H 1.068211 0.000000 13 H 1.086627 1.826015 0.000000 14 C 1.355617 2.109186 2.114283 0.000000 15 H 2.108887 2.437735 3.038141 1.070714 0.000000 16 H 2.115685 3.054958 2.444892 1.073465 1.830198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312346 -0.772056 0.211954 2 6 0 -0.272194 -1.362544 -0.715528 3 6 0 -0.185103 1.425566 -0.475500 4 6 0 -1.325368 0.772489 0.229886 5 1 0 -2.253617 -1.129469 -0.217591 6 1 0 -1.293409 -1.151187 1.231618 7 1 0 -2.178738 1.143302 -0.351979 8 1 0 -1.494711 1.139226 1.241351 9 1 0 -0.170573 2.494162 -0.219492 10 1 0 -0.152881 -2.415545 -0.410080 11 6 0 1.632496 0.623093 0.009269 12 1 0 2.167470 0.921997 -0.865679 13 1 0 1.502754 1.388171 0.769914 14 6 0 1.560185 -0.684846 0.358218 15 1 0 2.068980 -1.427136 -0.221921 16 1 0 1.218707 -0.973725 1.334061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4874648 3.3889846 2.2417062 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 222.1466075463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000813 -0.000287 0.007732 Ang= 0.89 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=4723878. 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) = -231.391113898 A.U. after 14 cycles NFock= 14 Conv=0.80D-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 0.000041492 -0.000127999 0.000060185 2 6 0.000028276 0.000148352 -0.000126037 3 6 -0.000192794 0.000051089 -0.000055346 4 6 -0.000023321 -0.000085320 -0.000065351 5 1 0.000034251 0.000003758 -0.000009108 6 1 0.000020888 -0.000002392 0.000011019 7 1 0.000001381 -0.000012323 -0.000031634 8 1 0.000042903 0.000014012 0.000021031 9 1 0.000096385 0.000055111 0.000023495 10 1 -0.000120365 -0.000022704 0.000095467 11 6 0.000131083 -0.000007097 0.000003223 12 1 0.000017713 -0.000006070 0.000011911 13 1 -0.000027374 -0.000008466 0.000035128 14 6 -0.000094158 0.000153700 0.000133776 15 1 0.000058007 -0.000075267 -0.000086140 16 1 -0.000014368 -0.000078385 -0.000021619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192794 RMS 0.000072351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115915 RMS 0.000038763 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 18 19 20 21 22 23 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06020 0.00016 0.00155 0.00929 0.01290 Eigenvalues --- 0.01839 0.02026 0.02820 0.03066 0.03618 Eigenvalues --- 0.04016 0.04195 0.04486 0.04814 0.04946 Eigenvalues --- 0.05353 0.06517 0.07149 0.08964 0.09616 Eigenvalues --- 0.09966 0.10100 0.10899 0.11274 0.12199 Eigenvalues --- 0.14216 0.16158 0.22607 0.28770 0.28795 Eigenvalues --- 0.29101 0.29381 0.29403 0.29514 0.29891 Eigenvalues --- 0.30187 0.30267 0.30752 0.31219 0.33321 Eigenvalues --- 0.35532 0.85463 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.63815 0.47370 -0.22777 0.16726 -0.16145 D24 D35 D40 D23 D31 1 0.13854 -0.13850 -0.12508 0.12346 -0.12139 RFO step: Lambda0=1.844044235D-07 Lambda=-1.89454528D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379727 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86018 -0.00011 0.00000 0.00038 0.00038 2.86056 R2 2.91907 0.00002 0.00000 -0.00003 -0.00003 2.91904 R3 2.06858 -0.00001 0.00000 -0.00016 -0.00016 2.06841 R4 2.05608 0.00000 0.00000 -0.00002 -0.00002 2.05606 R5 2.08414 0.00001 0.00000 0.00014 0.00014 2.08428 R6 4.21278 -0.00002 0.00000 -0.00582 -0.00582 4.20696 R7 2.81834 0.00008 0.00000 -0.00026 -0.00026 2.81808 R8 2.07668 0.00001 0.00000 -0.00015 -0.00015 2.07652 R9 3.86477 0.00012 0.00000 0.00300 0.00300 3.86777 R10 2.07380 0.00002 0.00000 0.00015 0.00015 2.07395 R11 2.05818 -0.00002 0.00000 -0.00007 -0.00007 2.05811 R12 2.01863 0.00000 0.00000 0.00000 0.00000 2.01863 R13 2.05343 0.00003 0.00000 0.00007 0.00007 2.05349 R14 2.56175 -0.00003 0.00000 0.00019 0.00019 2.56194 R15 2.02336 0.00010 0.00000 0.00024 0.00024 2.02359 R16 2.02856 0.00004 0.00000 0.00005 0.00005 2.02861 A1 1.98559 -0.00002 0.00000 -0.00038 -0.00038 1.98521 A2 1.79579 -0.00001 0.00000 0.00057 0.00057 1.79636 A3 2.01128 -0.00001 0.00000 -0.00041 -0.00041 2.01087 A4 1.90052 0.00001 0.00000 0.00008 0.00008 1.90061 A5 1.91525 0.00002 0.00000 -0.00002 -0.00002 1.91524 A6 1.84309 0.00001 0.00000 0.00028 0.00028 1.84337 A7 1.85160 -0.00011 0.00000 -0.00169 -0.00169 1.84991 A8 1.72250 0.00000 0.00000 0.00114 0.00114 1.72363 A9 1.63878 -0.00003 0.00000 -0.00207 -0.00207 1.63671 A10 1.90258 0.00010 0.00000 0.00173 0.00173 1.90432 A11 1.97748 -0.00004 0.00000 0.00115 0.00114 1.97862 A12 1.89081 -0.00005 0.00000 0.00086 0.00086 1.89166 A13 2.01077 0.00001 0.00000 -0.00025 -0.00026 2.01051 A14 1.91587 -0.00001 0.00000 -0.00031 -0.00031 1.91556 A15 1.92706 -0.00001 0.00000 0.00038 0.00039 1.92745 A16 1.76787 0.00001 0.00000 -0.00047 -0.00047 1.76740 A17 1.99398 -0.00003 0.00000 0.00003 0.00004 1.99401 A18 1.83146 0.00002 0.00000 0.00060 0.00060 1.83205 A19 1.71242 0.00003 0.00000 -0.00091 -0.00091 1.71150 A20 1.35261 0.00002 0.00000 0.00047 0.00047 1.35308 A21 1.97380 -0.00004 0.00000 0.00029 0.00029 1.97409 A22 2.02210 0.00002 0.00000 0.00002 0.00002 2.02212 A23 2.10311 0.00000 0.00000 0.00001 0.00001 2.10312 A24 2.08606 -0.00002 0.00000 0.00006 0.00005 2.08612 A25 1.78561 0.00003 0.00000 0.00080 0.00080 1.78641 A26 1.48957 -0.00005 0.00000 0.00090 0.00090 1.49047 A27 1.66551 -0.00004 0.00000 -0.00056 -0.00056 1.66495 A28 2.09910 0.00000 0.00000 -0.00042 -0.00042 2.09868 A29 2.10669 0.00004 0.00000 0.00029 0.00029 2.10698 A30 2.04558 -0.00003 0.00000 -0.00020 -0.00020 2.04539 D1 2.84395 -0.00002 0.00000 0.00226 0.00226 2.84622 D2 1.15729 0.00003 0.00000 0.00442 0.00442 1.16171 D3 -1.38626 -0.00002 0.00000 0.00253 0.00253 -1.38373 D4 -3.07292 0.00003 0.00000 0.00468 0.00468 -3.06824 D5 0.61016 -0.00003 0.00000 0.00303 0.00303 0.61319 D6 -1.07650 0.00003 0.00000 0.00518 0.00518 -1.07132 D7 -0.17028 -0.00001 0.00000 -0.00636 -0.00636 -0.17664 D8 1.81113 0.00000 0.00000 -0.00731 -0.00731 1.80382 D9 -2.46122 0.00002 0.00000 -0.00654 -0.00654 -2.46776 D10 -2.16172 0.00000 0.00000 -0.00690 -0.00690 -2.16861 D11 -0.18030 0.00002 0.00000 -0.00785 -0.00785 -0.18815 D12 1.83054 0.00003 0.00000 -0.00708 -0.00708 1.82346 D13 2.11197 -0.00002 0.00000 -0.00727 -0.00727 2.10470 D14 -2.18980 -0.00001 0.00000 -0.00822 -0.00822 -2.19802 D15 -0.17896 0.00001 0.00000 -0.00745 -0.00745 -0.18642 D16 -1.34712 -0.00007 0.00000 0.00202 0.00202 -1.34509 D17 2.84183 -0.00007 0.00000 0.00224 0.00224 2.84406 D18 0.80091 -0.00004 0.00000 0.00235 0.00235 0.80326 D19 3.06958 0.00005 0.00000 0.00398 0.00398 3.07357 D20 0.97534 0.00006 0.00000 0.00420 0.00420 0.97954 D21 -1.06558 0.00008 0.00000 0.00431 0.00431 -1.06126 D22 -2.92896 0.00003 0.00000 0.00323 0.00322 -2.92574 D23 1.28819 0.00003 0.00000 0.00403 0.00403 1.29222 D24 -0.67041 0.00001 0.00000 0.00358 0.00358 -0.66683 D25 -0.82222 0.00001 0.00000 0.00629 0.00630 -0.81593 D26 -2.88825 0.00001 0.00000 0.00709 0.00710 -2.88116 D27 1.43633 -0.00001 0.00000 0.00665 0.00665 1.44298 D28 2.74026 -0.00003 0.00000 0.00008 0.00008 2.74034 D29 -1.53908 -0.00002 0.00000 0.00029 0.00029 -1.53879 D30 0.50314 -0.00003 0.00000 0.00052 0.00051 0.50366 D31 -1.42954 0.00003 0.00000 0.00362 0.00362 -1.42591 D32 0.57430 0.00004 0.00000 0.00383 0.00383 0.57814 D33 2.61653 0.00004 0.00000 0.00406 0.00406 2.62059 D34 0.45073 0.00001 0.00000 -0.00273 -0.00273 0.44801 D35 2.05272 -0.00003 0.00000 -0.00129 -0.00129 2.05143 D36 -1.36464 0.00002 0.00000 -0.00269 -0.00269 -1.36733 D37 -1.56368 0.00001 0.00000 -0.00172 -0.00173 -1.56540 D38 0.03831 -0.00004 0.00000 -0.00029 -0.00029 0.03802 D39 2.90413 0.00002 0.00000 -0.00169 -0.00169 2.90244 D40 1.99254 0.00001 0.00000 -0.00197 -0.00197 1.99057 D41 -2.68866 -0.00003 0.00000 -0.00053 -0.00053 -2.68919 D42 0.17716 0.00002 0.00000 -0.00193 -0.00193 0.17523 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012843 0.001800 NO RMS Displacement 0.003797 0.001200 NO Predicted change in Energy=-8.551663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029622 -1.086739 0.154091 2 6 0 0.469449 -1.116104 -0.054099 3 6 0 -0.624231 1.442362 0.255972 4 6 0 -1.624587 0.338284 0.191394 5 1 0 -1.409907 -1.606601 -0.730884 6 1 0 -1.390410 -1.657944 1.006940 7 1 0 -2.123881 0.556824 -0.761198 8 1 0 -2.410795 0.402558 0.942327 9 1 0 -1.140100 2.381369 0.500128 10 1 0 0.797943 -2.125851 0.244244 11 6 0 0.841178 1.129507 1.650186 12 1 0 1.588666 1.764489 1.226940 13 1 0 0.068570 1.627815 2.229494 14 6 0 1.096862 -0.183982 1.867776 15 1 0 2.063791 -0.588747 1.648897 16 1 0 0.445734 -0.774726 2.483764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513744 0.000000 3 C 2.563411 2.799648 0.000000 4 C 1.544689 2.561347 1.491265 0.000000 5 H 1.094556 2.056843 3.299597 2.163159 0.000000 6 H 1.088022 2.208726 3.280682 2.169073 1.738691 7 H 2.176340 3.166076 2.016869 1.097490 2.278395 8 H 2.178752 3.405144 2.178092 1.089107 2.799666 9 H 3.487080 3.889747 1.098848 2.122321 4.182355 10 H 2.104251 1.102953 3.841205 3.455923 2.468824 11 C 3.263424 2.843507 2.046737 2.972223 4.268859 12 H 4.016957 3.345374 2.437921 3.664890 4.918207 13 H 3.589168 3.592296 2.099798 2.946782 4.627221 14 C 2.876390 2.226230 2.864449 3.238720 3.880820 15 H 3.471548 2.391699 3.645697 4.072817 4.331970 16 H 2.775140 2.560830 3.320144 3.283288 3.803864 6 7 8 9 10 6 H 0.000000 7 H 2.927368 0.000000 8 H 2.300223 1.734391 0.000000 9 H 4.078672 2.426465 2.392886 0.000000 10 H 2.364218 4.092030 4.144414 4.912893 0.000000 11 C 3.628172 3.864493 3.406589 2.610605 3.546250 12 H 4.542724 4.381113 4.234566 2.890495 4.089704 13 H 3.797298 3.859805 3.050460 2.240409 4.308504 14 C 3.016641 4.222970 3.674799 3.668172 2.548737 15 H 3.672438 4.965630 4.637224 4.517320 2.436824 16 H 2.516448 4.348071 3.452794 4.051002 2.639136 11 12 13 14 15 11 C 0.000000 12 H 1.068212 0.000000 13 H 1.086662 1.826058 0.000000 14 C 1.355718 2.109285 2.114435 0.000000 15 H 2.108833 2.437521 3.038281 1.070838 0.000000 16 H 2.115970 3.055080 2.445222 1.073493 1.830219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307421 -0.777908 0.213051 2 6 0 -0.264460 -1.362330 -0.715445 3 6 0 -0.192624 1.425923 -0.473556 4 6 0 -1.331461 0.766522 0.227951 5 1 0 -2.247017 -1.142964 -0.213500 6 1 0 -1.282981 -1.154828 1.233407 7 1 0 -2.184380 1.129892 -0.359395 8 1 0 -1.508141 1.134345 1.237725 9 1 0 -0.183069 2.494643 -0.218185 10 1 0 -0.139751 -2.414368 -0.408576 11 6 0 1.629702 0.630097 0.011134 12 1 0 2.163338 0.934544 -0.862721 13 1 0 1.495868 1.392060 0.774243 14 6 0 1.563740 -0.679433 0.355739 15 1 0 2.076249 -1.417080 -0.227275 16 1 0 1.225023 -0.973471 1.331034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4889135 3.3888147 2.2408775 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 222.1441587640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000264 0.000080 -0.002459 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=4723878. 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) = -231.391114711 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.000017333 0.000017050 0.000026840 2 6 -0.000023638 -0.000027670 -0.000014478 3 6 0.000002902 0.000009917 -0.000027206 4 6 0.000001514 0.000008041 0.000012948 5 1 0.000008806 -0.000009731 -0.000010664 6 1 -0.000010108 0.000004220 -0.000004542 7 1 0.000000480 0.000003400 -0.000003094 8 1 -0.000007093 -0.000000421 -0.000001832 9 1 -0.000014684 -0.000002500 0.000005861 10 1 0.000010149 0.000002762 -0.000006707 11 6 -0.000008470 0.000007324 0.000012424 12 1 -0.000004668 -0.000000566 -0.000006081 13 1 0.000001649 -0.000001669 -0.000006007 14 6 0.000041801 0.000014657 0.000041326 15 1 -0.000009663 -0.000014571 -0.000007551 16 1 -0.000006311 -0.000010245 -0.000011234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041801 RMS 0.000014087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021412 RMS 0.000006728 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 18 19 20 21 22 23 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06000 -0.00014 0.00156 0.00932 0.01301 Eigenvalues --- 0.01847 0.02033 0.02827 0.03070 0.03616 Eigenvalues --- 0.04010 0.04193 0.04487 0.04853 0.04949 Eigenvalues --- 0.05356 0.06524 0.07166 0.08971 0.09617 Eigenvalues --- 0.09968 0.10096 0.10901 0.11274 0.12204 Eigenvalues --- 0.14218 0.16153 0.22597 0.28772 0.28796 Eigenvalues --- 0.29101 0.29381 0.29404 0.29514 0.29892 Eigenvalues --- 0.30189 0.30278 0.30755 0.31220 0.33322 Eigenvalues --- 0.35531 0.85480 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.64044 0.47342 -0.22668 0.16820 -0.15979 D24 D35 D23 D31 D40 1 0.14131 -0.13640 0.12643 -0.12448 -0.12057 RFO step: Lambda0=1.592546117D-08 Lambda=-1.38133000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09534393 RMS(Int)= 0.00475235 Iteration 2 RMS(Cart)= 0.00589061 RMS(Int)= 0.00095661 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00095659 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86056 -0.00001 0.00000 0.00153 0.00210 2.86267 R2 2.91904 0.00001 0.00000 -0.00381 -0.00379 2.91525 R3 2.06841 0.00001 0.00000 -0.00001 -0.00001 2.06840 R4 2.05606 0.00000 0.00000 0.00015 0.00015 2.05621 R5 2.08428 0.00000 0.00000 -0.00224 -0.00224 2.08204 R6 4.20696 0.00001 0.00000 -0.06841 -0.06858 4.13839 R7 2.81808 -0.00001 0.00000 -0.00675 -0.00717 2.81091 R8 2.07652 0.00001 0.00000 0.00008 0.00008 2.07660 R9 3.86777 0.00001 0.00000 0.04058 0.04057 3.90834 R10 2.07395 0.00000 0.00000 0.00460 0.00460 2.07855 R11 2.05811 0.00000 0.00000 -0.00053 -0.00053 2.05758 R12 2.01863 0.00000 0.00000 -0.00012 -0.00012 2.01851 R13 2.05349 -0.00001 0.00000 -0.00194 -0.00194 2.05155 R14 2.56194 0.00002 0.00000 0.00412 0.00420 2.56614 R15 2.02359 0.00000 0.00000 -0.00214 -0.00214 2.02145 R16 2.02861 0.00000 0.00000 -0.00017 -0.00017 2.02844 A1 1.98521 0.00001 0.00000 -0.00452 -0.00663 1.97858 A2 1.79636 -0.00002 0.00000 0.00829 0.00884 1.80519 A3 2.01087 0.00001 0.00000 0.00227 0.00304 2.01391 A4 1.90061 0.00000 0.00000 0.00117 0.00218 1.90278 A5 1.91524 -0.00001 0.00000 -0.00341 -0.00317 1.91207 A6 1.84337 0.00000 0.00000 -0.00287 -0.00315 1.84021 A7 1.84991 0.00001 0.00000 0.00856 0.00907 1.85898 A8 1.72363 -0.00001 0.00000 0.02771 0.02527 1.74890 A9 1.63671 0.00000 0.00000 -0.01838 -0.01748 1.61923 A10 1.90432 -0.00001 0.00000 0.00238 0.00301 1.90733 A11 1.97862 -0.00001 0.00000 0.02335 0.01989 1.99851 A12 1.89166 0.00001 0.00000 0.02991 0.03030 1.92196 A13 2.01051 0.00000 0.00000 0.00152 -0.00238 2.00813 A14 1.91556 0.00000 0.00000 -0.01281 -0.01225 1.90331 A15 1.92745 0.00000 0.00000 0.00982 0.01079 1.93824 A16 1.76740 -0.00001 0.00000 -0.02874 -0.02784 1.73956 A17 1.99401 0.00000 0.00000 0.01960 0.02077 2.01478 A18 1.83205 0.00000 0.00000 0.00560 0.00537 1.83743 A19 1.71150 -0.00001 0.00000 -0.03583 -0.03527 1.67624 A20 1.35308 0.00000 0.00000 0.00041 0.00184 1.35492 A21 1.97409 0.00001 0.00000 0.02538 0.02274 1.99684 A22 2.02212 0.00000 0.00000 -0.00367 -0.00386 2.01826 A23 2.10312 0.00000 0.00000 0.00021 0.00141 2.10454 A24 2.08612 0.00000 0.00000 0.00743 0.00654 2.09266 A25 1.78641 0.00000 0.00000 0.01767 0.01523 1.80164 A26 1.49047 0.00000 0.00000 0.05089 0.05238 1.54285 A27 1.66495 -0.00001 0.00000 -0.03981 -0.03942 1.62553 A28 2.09868 0.00001 0.00000 -0.00169 -0.00225 2.09643 A29 2.10698 0.00000 0.00000 -0.00498 -0.00502 2.10196 A30 2.04539 -0.00001 0.00000 -0.00076 -0.00047 2.04492 D1 2.84622 0.00000 0.00000 0.07900 0.07828 2.92450 D2 1.16171 0.00000 0.00000 0.08834 0.08713 1.24883 D3 -1.38373 0.00000 0.00000 0.08330 0.08306 -1.30067 D4 -3.06824 0.00000 0.00000 0.09264 0.09191 -2.97633 D5 0.61319 0.00000 0.00000 0.08606 0.08624 0.69943 D6 -1.07132 0.00000 0.00000 0.09540 0.09508 -0.97624 D7 -0.17664 0.00000 0.00000 -0.15042 -0.15031 -0.32695 D8 1.80382 -0.00001 0.00000 -0.19417 -0.19426 1.60956 D9 -2.46776 -0.00001 0.00000 -0.18921 -0.18879 -2.65655 D10 -2.16861 0.00001 0.00000 -0.15881 -0.15878 -2.32739 D11 -0.18815 0.00000 0.00000 -0.20255 -0.20273 -0.39088 D12 1.82346 0.00000 0.00000 -0.19759 -0.19726 1.62620 D13 2.10470 0.00001 0.00000 -0.15416 -0.15449 1.95021 D14 -2.19802 0.00000 0.00000 -0.19791 -0.19845 -2.39647 D15 -0.18642 0.00000 0.00000 -0.19295 -0.19297 -0.37938 D16 -1.34509 0.00001 0.00000 0.09042 0.09134 -1.25375 D17 2.84406 0.00000 0.00000 0.08105 0.08047 2.92454 D18 0.80326 0.00001 0.00000 0.07682 0.07711 0.88037 D19 3.07357 0.00000 0.00000 0.08182 0.08264 -3.12698 D20 0.97954 -0.00001 0.00000 0.07245 0.07178 1.05131 D21 -1.06126 0.00000 0.00000 0.06822 0.06841 -0.99286 D22 -2.92574 0.00000 0.00000 0.07677 0.07693 -2.84880 D23 1.29222 0.00000 0.00000 0.10992 0.10999 1.40221 D24 -0.66683 0.00000 0.00000 0.11188 0.11166 -0.55517 D25 -0.81593 0.00000 0.00000 0.13204 0.13230 -0.68363 D26 -2.88116 0.00000 0.00000 0.16519 0.16536 -2.71580 D27 1.44298 0.00000 0.00000 0.16716 0.16703 1.61001 D28 2.74034 0.00000 0.00000 0.03532 0.03416 2.77450 D29 -1.53879 0.00000 0.00000 0.03796 0.03680 -1.50199 D30 0.50366 0.00000 0.00000 0.04541 0.04417 0.54783 D31 -1.42591 -0.00001 0.00000 0.07471 0.07459 -1.35133 D32 0.57814 -0.00001 0.00000 0.07736 0.07723 0.65537 D33 2.62059 -0.00001 0.00000 0.08481 0.08460 2.70519 D34 0.44801 0.00000 0.00000 -0.10427 -0.10560 0.34240 D35 2.05143 -0.00001 0.00000 -0.03409 -0.03489 2.01653 D36 -1.36733 0.00001 0.00000 -0.06555 -0.06575 -1.43308 D37 -1.56540 0.00000 0.00000 -0.07657 -0.07718 -1.64258 D38 0.03802 0.00000 0.00000 -0.00640 -0.00647 0.03155 D39 2.90244 0.00001 0.00000 -0.03785 -0.03732 2.86512 D40 1.99057 0.00000 0.00000 -0.08664 -0.08774 1.90283 D41 -2.68919 -0.00001 0.00000 -0.01646 -0.01703 -2.70623 D42 0.17523 0.00001 0.00000 -0.04792 -0.04788 0.12735 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.336524 0.001800 NO RMS Displacement 0.094600 0.001200 NO Predicted change in Energy=-4.156485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055101 -1.065376 0.211104 2 6 0 0.438706 -1.113518 -0.035910 3 6 0 -0.647551 1.457468 0.283981 4 6 0 -1.641216 0.359890 0.140743 5 1 0 -1.467695 -1.661653 -0.608810 6 1 0 -1.393170 -1.553564 1.122885 7 1 0 -1.986418 0.555903 -0.885047 8 1 0 -2.529407 0.448785 0.764246 9 1 0 -1.172349 2.393446 0.520825 10 1 0 0.772674 -2.120961 0.259758 11 6 0 0.832231 1.097777 1.683392 12 1 0 1.533372 1.800316 1.288701 13 1 0 0.036142 1.518740 2.289723 14 6 0 1.168324 -0.210692 1.821078 15 1 0 2.151402 -0.542584 1.560927 16 1 0 0.578717 -0.861461 2.438377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514858 0.000000 3 C 2.556590 2.809316 0.000000 4 C 1.542681 2.555037 1.487469 0.000000 5 H 1.094550 2.064711 3.346435 2.163001 0.000000 6 H 1.088100 2.211836 3.213412 2.165049 1.736665 7 H 2.167359 3.064185 1.992991 1.099923 2.294108 8 H 2.184543 3.448294 2.188488 1.088825 2.732482 9 H 3.474640 3.899263 1.098892 2.121237 4.219850 10 H 2.111253 1.101769 3.850036 3.463474 2.446350 11 C 3.226280 2.828549 2.068207 3.007022 4.261256 12 H 4.009189 3.382797 2.425578 3.670237 4.959050 13 H 3.491293 3.535451 2.119950 2.962191 4.558280 14 C 2.875086 2.189941 2.905653 3.323041 3.867588 15 H 3.518095 2.410224 3.669460 4.149137 4.365540 16 H 2.769781 2.491031 3.394493 3.420369 3.756788 6 7 8 9 10 6 H 0.000000 7 H 2.972135 0.000000 8 H 2.330034 1.739678 0.000000 9 H 3.998765 2.452703 2.383813 0.000000 10 H 2.399543 4.011081 4.214480 4.922514 0.000000 11 C 3.506591 3.851661 3.544944 2.654931 3.520022 12 H 4.454284 4.320031 4.313683 2.874433 4.124778 13 H 3.583782 3.885482 3.170792 2.313993 4.232099 14 C 2.975235 4.226485 3.901924 3.735096 2.498677 15 H 3.711866 4.930621 4.850514 4.555152 2.466821 16 H 2.469385 4.431025 3.765620 4.163851 2.523953 11 12 13 14 15 11 C 0.000000 12 H 1.068148 0.000000 13 H 1.085635 1.822918 0.000000 14 C 1.357943 2.112069 2.119528 0.000000 15 H 2.108553 2.438288 3.042125 1.069707 0.000000 16 H 2.114920 3.052569 2.445780 1.073404 1.828918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209516 -0.875133 0.250615 2 6 0 -0.137021 -1.366552 -0.699677 3 6 0 -0.330883 1.424069 -0.440631 4 6 0 -1.438727 0.648750 0.179149 5 1 0 -2.111687 -1.388272 -0.096970 6 1 0 -1.086668 -1.176630 1.288869 7 1 0 -2.238840 0.857855 -0.546058 8 1 0 -1.804859 1.034211 1.129364 9 1 0 -0.441274 2.485987 -0.180425 10 1 0 0.093442 -2.402328 -0.403115 11 6 0 1.563757 0.762311 0.059261 12 1 0 2.061156 1.203546 -0.776710 13 1 0 1.330029 1.437407 0.876708 14 6 0 1.649459 -0.573492 0.287940 15 1 0 2.241815 -1.191012 -0.353977 16 1 0 1.374474 -0.980475 1.242374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5173003 3.3683930 2.2141242 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 221.9289080343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998898 -0.003808 0.000636 -0.046773 Ang= -5.38 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=4723832. 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) = -231.390963938 A.U. after 16 cycles NFock= 16 Conv=0.36D-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 -0.000546166 -0.001417158 -0.000850774 2 6 0.001248392 0.001629629 0.000036966 3 6 -0.001307550 -0.000082835 0.000661708 4 6 0.000018386 -0.000659617 -0.001089735 5 1 -0.000184482 0.000568399 0.000228539 6 1 0.000349911 -0.000133086 0.000227834 7 1 -0.000073295 -0.000373552 0.000050022 8 1 0.000631734 0.000169124 0.000460258 9 1 0.000937260 0.000344118 -0.000118283 10 1 -0.000924535 -0.000225662 0.000596259 11 6 0.000868018 0.000081727 -0.000558623 12 1 0.000342834 -0.000071350 0.000281637 13 1 -0.000212363 -0.000020729 0.000495259 14 6 -0.001996530 0.000162910 -0.000604046 15 1 0.000639072 0.000028776 -0.000178676 16 1 0.000209313 -0.000000697 0.000361657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996530 RMS 0.000665239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966359 RMS 0.000327019 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 12 13 14 20 21 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06016 0.00027 0.00069 0.00939 0.01225 Eigenvalues --- 0.01824 0.02035 0.02823 0.03103 0.03575 Eigenvalues --- 0.04040 0.04211 0.04482 0.04888 0.04959 Eigenvalues --- 0.05394 0.06507 0.07262 0.08981 0.09630 Eigenvalues --- 0.09964 0.10101 0.10905 0.11302 0.12212 Eigenvalues --- 0.14236 0.16040 0.22288 0.28773 0.28821 Eigenvalues --- 0.29104 0.29379 0.29404 0.29517 0.29897 Eigenvalues --- 0.30146 0.30272 0.30761 0.31234 0.33312 Eigenvalues --- 0.35519 0.85664 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.64607 0.46866 -0.22528 0.16918 -0.15627 D24 D35 D31 D23 D33 1 0.13859 -0.13318 -0.13119 0.12299 -0.11649 RFO step: Lambda0=4.376397216D-06 Lambda=-2.53122255D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05100470 RMS(Int)= 0.00155271 Iteration 2 RMS(Cart)= 0.00187281 RMS(Int)= 0.00028327 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00028327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86267 -0.00015 0.00000 0.00050 0.00062 2.86329 R2 2.91525 -0.00036 0.00000 0.00266 0.00259 2.91784 R3 2.06840 -0.00041 0.00000 -0.00135 -0.00135 2.06705 R4 2.05621 0.00014 0.00000 0.00024 0.00024 2.05645 R5 2.08204 0.00009 0.00000 0.00234 0.00234 2.08438 R6 4.13839 -0.00045 0.00000 0.02629 0.02627 4.16466 R7 2.81091 0.00045 0.00000 0.00456 0.00441 2.81532 R8 2.07660 -0.00018 0.00000 -0.00059 -0.00059 2.07601 R9 3.90834 0.00015 0.00000 -0.00828 -0.00826 3.90008 R10 2.07855 -0.00009 0.00000 -0.00322 -0.00322 2.07534 R11 2.05758 -0.00024 0.00000 0.00014 0.00014 2.05773 R12 2.01851 0.00007 0.00000 -0.00003 -0.00003 2.01848 R13 2.05155 0.00042 0.00000 0.00138 0.00138 2.05293 R14 2.56614 -0.00059 0.00000 -0.00310 -0.00300 2.56314 R15 2.02145 0.00062 0.00000 0.00259 0.00259 2.02404 R16 2.02844 0.00009 0.00000 0.00047 0.00047 2.02890 A1 1.97858 -0.00049 0.00000 0.00500 0.00421 1.98279 A2 1.80519 0.00064 0.00000 -0.00232 -0.00212 1.80307 A3 2.01391 -0.00031 0.00000 -0.00611 -0.00581 2.00810 A4 1.90278 -0.00025 0.00000 -0.00184 -0.00150 1.90129 A5 1.91207 0.00041 0.00000 0.00168 0.00181 1.91388 A6 1.84021 0.00003 0.00000 0.00334 0.00323 1.84344 A7 1.85898 -0.00097 0.00000 -0.01391 -0.01378 1.84519 A8 1.74890 0.00012 0.00000 -0.00945 -0.01015 1.73875 A9 1.61923 0.00003 0.00000 0.00769 0.00791 1.62714 A10 1.90733 0.00079 0.00000 0.00389 0.00394 1.91126 A11 1.99851 0.00002 0.00000 -0.01376 -0.01483 1.98368 A12 1.92196 -0.00056 0.00000 -0.02207 -0.02191 1.90005 A13 2.00813 0.00018 0.00000 0.00241 0.00108 2.00921 A14 1.90331 -0.00029 0.00000 0.00704 0.00720 1.91051 A15 1.93824 0.00007 0.00000 -0.00668 -0.00642 1.93182 A16 1.73956 0.00027 0.00000 0.01952 0.01981 1.75937 A17 2.01478 -0.00041 0.00000 -0.01627 -0.01589 1.99889 A18 1.83743 0.00020 0.00000 -0.00155 -0.00159 1.83584 A19 1.67624 0.00052 0.00000 0.01859 0.01870 1.69494 A20 1.35492 0.00027 0.00000 -0.00101 -0.00068 1.35425 A21 1.99684 -0.00051 0.00000 -0.01443 -0.01504 1.98180 A22 2.01826 0.00016 0.00000 0.00345 0.00341 2.02167 A23 2.10454 -0.00011 0.00000 -0.00097 -0.00064 2.10390 A24 2.09266 -0.00013 0.00000 -0.00341 -0.00366 2.08900 A25 1.80164 0.00030 0.00000 -0.00229 -0.00281 1.79883 A26 1.54285 -0.00018 0.00000 -0.02755 -0.02723 1.51562 A27 1.62553 0.00013 0.00000 0.01834 0.01835 1.64388 A28 2.09643 -0.00031 0.00000 -0.00090 -0.00095 2.09548 A29 2.10196 0.00017 0.00000 0.00477 0.00469 2.10666 A30 2.04492 0.00006 0.00000 -0.00065 -0.00057 2.04436 D1 2.92450 -0.00015 0.00000 -0.04556 -0.04577 2.87873 D2 1.24883 -0.00002 0.00000 -0.04780 -0.04818 1.20066 D3 -1.30067 -0.00029 0.00000 -0.04670 -0.04677 -1.34744 D4 -2.97633 -0.00016 0.00000 -0.04893 -0.04918 -3.02551 D5 0.69943 0.00000 0.00000 -0.04707 -0.04698 0.65244 D6 -0.97624 0.00014 0.00000 -0.04930 -0.04939 -1.02563 D7 -0.32695 0.00017 0.00000 0.08915 0.08915 -0.23780 D8 1.60956 0.00042 0.00000 0.11899 0.11896 1.72851 D9 -2.65655 0.00053 0.00000 0.11749 0.11762 -2.53893 D10 -2.32739 -0.00019 0.00000 0.09029 0.09029 -2.23710 D11 -0.39088 0.00006 0.00000 0.12013 0.12009 -0.27079 D12 1.62620 0.00018 0.00000 0.11863 0.11876 1.74496 D13 1.95021 -0.00031 0.00000 0.08640 0.08627 2.03648 D14 -2.39647 -0.00006 0.00000 0.11625 0.11608 -2.28039 D15 -0.37938 0.00005 0.00000 0.11474 0.11474 -0.26464 D16 -1.25375 -0.00074 0.00000 -0.04506 -0.04483 -1.29858 D17 2.92454 -0.00041 0.00000 -0.03682 -0.03689 2.88765 D18 0.88037 -0.00047 0.00000 -0.03481 -0.03469 0.84568 D19 -3.12698 0.00022 0.00000 -0.03140 -0.03123 3.12497 D20 1.05131 0.00056 0.00000 -0.02316 -0.02330 1.02801 D21 -0.99286 0.00050 0.00000 -0.02115 -0.02110 -1.01396 D22 -2.84880 0.00001 0.00000 -0.04488 -0.04475 -2.89356 D23 1.40221 0.00012 0.00000 -0.06606 -0.06603 1.33617 D24 -0.55517 -0.00013 0.00000 -0.06948 -0.06949 -0.62465 D25 -0.68363 -0.00010 0.00000 -0.08099 -0.08090 -0.76453 D26 -2.71580 0.00001 0.00000 -0.10218 -0.10218 -2.81798 D27 1.61001 -0.00024 0.00000 -0.10560 -0.10563 1.50437 D28 2.77450 -0.00029 0.00000 -0.00444 -0.00482 2.76969 D29 -1.50199 -0.00022 0.00000 -0.00450 -0.00487 -1.50686 D30 0.54783 -0.00026 0.00000 -0.00848 -0.00887 0.53896 D31 -1.35133 0.00032 0.00000 -0.02696 -0.02694 -1.37827 D32 0.65537 0.00039 0.00000 -0.02702 -0.02699 0.62838 D33 2.70519 0.00036 0.00000 -0.03100 -0.03099 2.67419 D34 0.34240 0.00028 0.00000 0.04813 0.04778 0.39019 D35 2.01653 0.00016 0.00000 0.01359 0.01341 2.02995 D36 -1.43308 -0.00013 0.00000 0.02561 0.02554 -1.40754 D37 -1.64258 0.00008 0.00000 0.03528 0.03511 -1.60747 D38 0.03155 -0.00004 0.00000 0.00075 0.00074 0.03229 D39 2.86512 -0.00033 0.00000 0.01276 0.01286 2.87799 D40 1.90283 0.00026 0.00000 0.03713 0.03685 1.93968 D41 -2.70623 0.00014 0.00000 0.00259 0.00248 -2.70374 D42 0.12735 -0.00015 0.00000 0.01461 0.01461 0.14195 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.198782 0.001800 NO RMS Displacement 0.051167 0.001200 NO Predicted change in Energy=-1.469975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041240 -1.077108 0.178224 2 6 0 0.457180 -1.113869 -0.043542 3 6 0 -0.633720 1.449509 0.260285 4 6 0 -1.633308 0.348868 0.165852 5 1 0 -1.436084 -1.632821 -0.677202 6 1 0 -1.389791 -1.610560 1.060366 7 1 0 -2.072960 0.554018 -0.819393 8 1 0 -2.460604 0.427966 0.869437 9 1 0 -1.146579 2.391410 0.498341 10 1 0 0.779455 -2.124299 0.259438 11 6 0 0.835722 1.114921 1.670325 12 1 0 1.561791 1.786265 1.266559 13 1 0 0.045670 1.570998 2.260238 14 6 0 1.131532 -0.197366 1.843835 15 1 0 2.108979 -0.563392 1.603365 16 1 0 0.512615 -0.822025 2.459844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515187 0.000000 3 C 2.560585 2.802370 0.000000 4 C 1.544054 2.559996 1.489801 0.000000 5 H 1.093834 2.062834 3.320155 2.162574 0.000000 6 H 1.088225 2.208306 3.252045 2.167674 1.738327 7 H 2.172615 3.128162 2.009732 1.098220 2.282125 8 H 2.181196 3.424069 2.179936 1.088901 2.772828 9 H 3.484851 3.892641 1.098577 2.125896 4.202398 10 H 2.101936 1.103009 3.843067 3.456405 2.455089 11 C 3.248744 2.836923 2.063836 2.991051 4.268731 12 H 4.019844 3.368577 2.438495 3.672374 4.945262 13 H 3.539579 3.561636 2.115689 2.949411 4.592233 14 C 2.875611 2.203842 2.887203 3.279991 3.874120 15 H 3.495541 2.396616 3.657599 4.111372 4.348809 16 H 2.772241 2.520950 3.363333 3.352369 3.780989 6 7 8 9 10 6 H 0.000000 7 H 2.947136 0.000000 8 H 2.310559 1.737327 0.000000 9 H 4.048554 2.443484 2.391544 0.000000 10 H 2.368764 4.058760 4.169429 4.915110 0.000000 11 C 3.571163 3.869591 3.461082 2.632961 3.533597 12 H 4.504751 4.368185 4.264076 2.879518 4.113254 13 H 3.690875 3.873883 3.085816 2.280091 4.265778 14 C 2.994664 4.233926 3.774113 3.701608 2.519393 15 H 3.692263 4.960542 4.733131 4.533276 2.451572 16 H 2.489875 4.396827 3.596096 4.114193 2.570779 11 12 13 14 15 11 C 0.000000 12 H 1.068132 0.000000 13 H 1.086363 1.825475 0.000000 14 C 1.356358 2.110252 2.116506 0.000000 15 H 2.107700 2.435928 3.040451 1.071076 0.000000 16 H 2.116482 3.054158 2.446311 1.073650 1.829979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260163 -0.830242 0.228983 2 6 0 -0.196953 -1.364799 -0.708899 3 6 0 -0.266049 1.425871 -0.462602 4 6 0 -1.386749 0.708463 0.207370 5 1 0 -2.183464 -1.267877 -0.161483 6 1 0 -1.183757 -1.176852 1.257700 7 1 0 -2.229366 0.997333 -0.434999 8 1 0 -1.639057 1.087576 1.196471 9 1 0 -0.311081 2.494036 -0.209884 10 1 0 -0.022689 -2.408957 -0.399069 11 6 0 1.599539 0.699562 0.038874 12 1 0 2.121690 1.076576 -0.813257 13 1 0 1.407402 1.416814 0.831855 14 6 0 1.606819 -0.627248 0.320346 15 1 0 2.163105 -1.303529 -0.296415 16 1 0 1.298551 -0.984763 1.284648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4991527 3.3778529 2.2265286 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 221.9869924908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.001391 -0.000442 0.022937 Ang= 2.63 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=4723874. 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) = -231.391088468 A.U. after 15 cycles NFock= 15 Conv=0.91D-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 -0.000050561 0.000313028 0.000244137 2 6 -0.000181826 -0.000261483 0.000029207 3 6 0.000594463 -0.000120370 0.000074404 4 6 -0.000025837 0.000228162 0.000107158 5 1 -0.000017967 -0.000085990 -0.000103639 6 1 -0.000061331 -0.000015769 -0.000125335 7 1 -0.000048899 0.000072466 0.000040828 8 1 -0.000097577 -0.000088709 -0.000055523 9 1 -0.000329798 -0.000138021 0.000001227 10 1 0.000302112 0.000096872 -0.000097637 11 6 -0.000204127 -0.000234821 0.000041871 12 1 -0.000019292 0.000019973 -0.000157337 13 1 0.000105289 0.000039564 -0.000053737 14 6 0.000297263 -0.000116463 -0.000094682 15 1 -0.000216709 0.000114391 0.000211260 16 1 -0.000045202 0.000177171 -0.000062201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594463 RMS 0.000170692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306686 RMS 0.000093706 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 13 14 15 19 20 21 22 23 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05982 0.00019 0.00162 0.00915 0.01228 Eigenvalues --- 0.01827 0.02055 0.02827 0.03069 0.03597 Eigenvalues --- 0.04024 0.04215 0.04483 0.04940 0.04981 Eigenvalues --- 0.05417 0.06547 0.07336 0.09000 0.09626 Eigenvalues --- 0.09969 0.10096 0.10919 0.11293 0.12226 Eigenvalues --- 0.14228 0.16134 0.22501 0.28784 0.28812 Eigenvalues --- 0.29108 0.29381 0.29407 0.29517 0.29899 Eigenvalues --- 0.30182 0.30288 0.30778 0.31245 0.33334 Eigenvalues --- 0.35535 0.85605 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.64185 0.47359 -0.22397 0.16982 -0.15718 D24 D35 D31 D23 D33 1 0.14207 -0.13307 -0.13180 0.12704 -0.11731 RFO step: Lambda0=2.838200925D-07 Lambda=-6.91504861D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05541825 RMS(Int)= 0.00151133 Iteration 2 RMS(Cart)= 0.00190066 RMS(Int)= 0.00031949 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00031949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86329 0.00018 0.00000 -0.00487 -0.00465 2.85864 R2 2.91784 -0.00003 0.00000 0.00154 0.00163 2.91946 R3 2.06705 0.00013 0.00000 0.00289 0.00289 2.06994 R4 2.05645 -0.00007 0.00000 -0.00068 -0.00068 2.05576 R5 2.08438 -0.00003 0.00000 -0.00039 -0.00039 2.08400 R6 4.16466 0.00005 0.00000 0.05907 0.05896 4.22362 R7 2.81532 -0.00012 0.00000 0.00428 0.00417 2.81948 R8 2.07601 0.00004 0.00000 0.00147 0.00147 2.07748 R9 3.90008 -0.00020 0.00000 -0.04820 -0.04822 3.85187 R10 2.07534 0.00000 0.00000 -0.00184 -0.00184 2.07349 R11 2.05773 0.00003 0.00000 0.00055 0.00055 2.05828 R12 2.01848 0.00006 0.00000 0.00060 0.00060 2.01907 R13 2.05293 -0.00009 0.00000 0.00066 0.00066 2.05359 R14 2.56314 -0.00017 0.00000 -0.00146 -0.00148 2.56167 R15 2.02404 -0.00028 0.00000 -0.00176 -0.00176 2.02228 R16 2.02890 -0.00011 0.00000 -0.00064 -0.00064 2.02827 A1 1.98279 0.00002 0.00000 0.00452 0.00369 1.98649 A2 1.80307 -0.00006 0.00000 -0.01275 -0.01256 1.79051 A3 2.00810 0.00006 0.00000 0.00587 0.00616 2.01426 A4 1.90129 0.00003 0.00000 -0.00053 -0.00025 1.90104 A5 1.91388 -0.00003 0.00000 0.00246 0.00258 1.91647 A6 1.84344 -0.00003 0.00000 -0.00135 -0.00143 1.84201 A7 1.84519 0.00022 0.00000 0.00904 0.00933 1.85453 A8 1.73875 0.00008 0.00000 -0.01488 -0.01560 1.72315 A9 1.62714 -0.00003 0.00000 0.01410 0.01442 1.64156 A10 1.91126 -0.00031 0.00000 -0.01423 -0.01397 1.89729 A11 1.98368 0.00018 0.00000 -0.00905 -0.01022 1.97346 A12 1.90005 0.00013 0.00000 -0.01471 -0.01484 1.88521 A13 2.00921 -0.00014 0.00000 0.00139 0.00017 2.00938 A14 1.91051 0.00009 0.00000 0.00752 0.00768 1.91819 A15 1.93182 -0.00002 0.00000 -0.00648 -0.00606 1.92576 A16 1.75937 -0.00002 0.00000 0.00996 0.01029 1.76966 A17 1.99889 0.00015 0.00000 -0.00460 -0.00424 1.99465 A18 1.83584 -0.00006 0.00000 -0.00597 -0.00608 1.82976 A19 1.69494 -0.00010 0.00000 0.01933 0.01946 1.71440 A20 1.35425 -0.00004 0.00000 -0.00290 -0.00239 1.35186 A21 1.98180 0.00010 0.00000 -0.00626 -0.00711 1.97470 A22 2.02167 -0.00003 0.00000 0.00038 0.00033 2.02200 A23 2.10390 0.00002 0.00000 -0.00130 -0.00089 2.10301 A24 2.08900 0.00002 0.00000 -0.00334 -0.00371 2.08529 A25 1.79883 -0.00011 0.00000 -0.01273 -0.01334 1.78549 A26 1.51562 0.00010 0.00000 -0.02356 -0.02304 1.49258 A27 1.64388 0.00007 0.00000 0.01095 0.01102 1.65490 A28 2.09548 0.00001 0.00000 0.00554 0.00541 2.10089 A29 2.10666 -0.00007 0.00000 0.00015 0.00000 2.10666 A30 2.04436 0.00005 0.00000 0.00163 0.00157 2.04593 D1 2.87873 -0.00001 0.00000 -0.04431 -0.04447 2.83426 D2 1.20066 -0.00004 0.00000 -0.05656 -0.05677 1.14389 D3 -1.34744 0.00001 0.00000 -0.05059 -0.05070 -1.39814 D4 -3.02551 -0.00003 0.00000 -0.06284 -0.06300 -3.08851 D5 0.65244 -0.00003 0.00000 -0.05736 -0.05735 0.59509 D6 -1.02563 -0.00007 0.00000 -0.06961 -0.06965 -1.09528 D7 -0.23780 0.00000 0.00000 0.08685 0.08680 -0.15100 D8 1.72851 -0.00004 0.00000 0.10500 0.10489 1.83340 D9 -2.53893 -0.00007 0.00000 0.09847 0.09853 -2.44040 D10 -2.23710 0.00004 0.00000 0.10032 0.10034 -2.13677 D11 -0.27079 0.00000 0.00000 0.11846 0.11842 -0.15237 D12 1.74496 -0.00004 0.00000 0.11194 0.11206 1.85701 D13 2.03648 0.00007 0.00000 0.10088 0.10077 2.13725 D14 -2.28039 0.00003 0.00000 0.11903 0.11885 -2.16154 D15 -0.26464 0.00000 0.00000 0.11250 0.11249 -0.15215 D16 -1.29858 0.00010 0.00000 -0.04426 -0.04379 -1.34238 D17 2.88765 0.00007 0.00000 -0.04349 -0.04353 2.84411 D18 0.84568 0.00002 0.00000 -0.04358 -0.04347 0.80220 D19 3.12497 -0.00012 0.00000 -0.05459 -0.05422 3.07075 D20 1.02801 -0.00015 0.00000 -0.05382 -0.05396 0.97406 D21 -1.01396 -0.00020 0.00000 -0.05391 -0.05390 -1.06785 D22 -2.89356 -0.00004 0.00000 -0.04459 -0.04466 -2.93822 D23 1.33617 -0.00007 0.00000 -0.06049 -0.06052 1.27565 D24 -0.62465 -0.00005 0.00000 -0.05740 -0.05760 -0.68226 D25 -0.76453 0.00002 0.00000 -0.08035 -0.08031 -0.84484 D26 -2.81798 -0.00001 0.00000 -0.09625 -0.09617 -2.91415 D27 1.50437 0.00001 0.00000 -0.09317 -0.09325 1.41112 D28 2.76969 0.00005 0.00000 -0.01354 -0.01394 2.75575 D29 -1.50686 0.00004 0.00000 -0.01681 -0.01724 -1.52410 D30 0.53896 0.00004 0.00000 -0.02141 -0.02197 0.51699 D31 -1.37827 -0.00013 0.00000 -0.04883 -0.04889 -1.42715 D32 0.62838 -0.00014 0.00000 -0.05211 -0.05219 0.57619 D33 2.67419 -0.00014 0.00000 -0.05670 -0.05692 2.61727 D34 0.39019 -0.00001 0.00000 0.05513 0.05468 0.44486 D35 2.02995 0.00005 0.00000 0.02107 0.02081 2.05076 D36 -1.40754 0.00000 0.00000 0.05013 0.05007 -1.35747 D37 -1.60747 0.00003 0.00000 0.03471 0.03448 -1.57299 D38 0.03229 0.00008 0.00000 0.00066 0.00062 0.03291 D39 2.87799 0.00004 0.00000 0.02971 0.02987 2.90786 D40 1.93968 0.00000 0.00000 0.04664 0.04625 1.98593 D41 -2.70374 0.00005 0.00000 0.01258 0.01239 -2.69136 D42 0.14195 0.00001 0.00000 0.04164 0.04164 0.18359 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.188310 0.001800 NO RMS Displacement 0.055579 0.001200 NO Predicted change in Energy=-4.129318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029288 -1.089806 0.148768 2 6 0 0.469393 -1.123669 -0.054082 3 6 0 -0.613630 1.437641 0.247570 4 6 0 -1.619722 0.336882 0.200809 5 1 0 -1.403033 -1.596418 -0.747602 6 1 0 -1.399880 -1.672968 0.989023 7 1 0 -2.141386 0.559763 -0.738414 8 1 0 -2.389181 0.400345 0.969086 9 1 0 -1.129880 2.377032 0.491734 10 1 0 0.798597 -2.132982 0.244398 11 6 0 0.837936 1.134175 1.646005 12 1 0 1.588690 1.768711 1.227302 13 1 0 0.060241 1.633588 2.217598 14 6 0 1.093878 -0.177663 1.872186 15 1 0 2.060995 -0.584437 1.661402 16 1 0 0.434930 -0.767679 2.480188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512725 0.000000 3 C 2.563303 2.797185 0.000000 4 C 1.544914 2.561753 1.492005 0.000000 5 H 1.095363 2.051936 3.289231 2.164275 0.000000 6 H 1.087863 2.209973 3.292997 2.170048 1.738315 7 H 2.178286 3.180946 2.019127 1.097246 2.279115 8 H 2.177793 3.397195 2.179254 1.089194 2.811862 9 H 3.485214 3.887223 1.099357 2.118206 4.171196 10 H 2.106780 1.102804 3.839758 3.456934 2.473689 11 C 3.267160 2.850260 2.038321 2.960464 4.267017 12 H 4.023452 3.355687 2.433042 3.660291 4.916782 13 H 3.589430 3.595887 2.091293 2.927655 4.622394 14 C 2.882709 2.235043 2.857301 3.228295 3.887252 15 H 3.477543 2.401427 3.638865 4.065690 4.338997 16 H 2.771863 2.559383 3.308700 3.261475 3.805726 6 7 8 9 10 6 H 0.000000 7 H 2.918725 0.000000 8 H 2.297333 1.732736 0.000000 9 H 4.089340 2.416376 2.391860 0.000000 10 H 2.366301 4.106129 4.135800 4.911255 0.000000 11 C 3.649589 3.858984 3.378018 2.597948 3.555329 12 H 4.564371 4.386235 4.214565 2.881274 4.100434 13 H 3.817678 3.839045 3.013194 2.224344 4.315755 14 C 3.038872 4.222081 3.644363 3.657488 2.561281 15 H 3.689803 4.972757 4.610114 4.507783 2.449396 16 H 2.531729 4.331155 3.409298 4.036309 2.644819 11 12 13 14 15 11 C 0.000000 12 H 1.068448 0.000000 13 H 1.086711 1.826225 0.000000 14 C 1.355575 2.109286 2.113846 0.000000 15 H 2.109440 2.439020 3.038421 1.070144 0.000000 16 H 2.115496 3.055186 2.444469 1.073312 1.829774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325072 -0.756687 0.209445 2 6 0 -0.291369 -1.363030 -0.713671 3 6 0 -0.165502 1.421817 -0.483401 4 6 0 -1.309433 0.787941 0.234722 5 1 0 -2.268165 -1.095162 -0.233084 6 1 0 -1.325655 -1.141995 1.226786 7 1 0 -2.164226 1.179477 -0.330943 8 1 0 -1.457282 1.151439 1.250770 9 1 0 -0.137113 2.490567 -0.227366 10 1 0 -0.184655 -2.417147 -0.407683 11 6 0 1.636922 0.607464 0.009399 12 1 0 2.180833 0.901220 -0.862064 13 1 0 1.508770 1.374146 0.768817 14 6 0 1.553132 -0.699311 0.359974 15 1 0 2.056473 -1.447474 -0.216316 16 1 0 1.198951 -0.984234 1.332277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4878769 3.3915251 2.2444765 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 222.2034696676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999470 0.003069 -0.000270 0.032395 Ang= 3.73 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=4723849. 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) = -231.391098771 A.U. after 15 cycles NFock= 15 Conv=0.67D-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 -0.000083756 -0.000545868 -0.000626871 2 6 0.000314990 0.000432385 0.000169616 3 6 -0.000970175 0.000431629 0.000306307 4 6 0.000061081 -0.000482166 -0.000429585 5 1 -0.000057012 0.000230320 0.000205675 6 1 0.000132724 0.000014027 0.000232963 7 1 0.000055190 -0.000230735 -0.000063034 8 1 0.000213230 0.000133752 0.000130414 9 1 0.000450348 0.000168855 -0.000076556 10 1 -0.000345860 -0.000121209 0.000054345 11 6 0.000595325 -0.000074832 -0.000086881 12 1 0.000014440 -0.000132070 0.000159638 13 1 -0.000047327 -0.000003110 0.000085082 14 6 -0.000744858 0.000504706 -0.000057568 15 1 0.000428226 -0.000177134 -0.000187518 16 1 -0.000016567 -0.000148549 0.000183974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970175 RMS 0.000318850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491264 RMS 0.000150280 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 16 18 19 20 21 22 23 25 27 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05903 0.00030 0.00153 0.01012 0.01246 Eigenvalues --- 0.01846 0.02049 0.02829 0.03051 0.03581 Eigenvalues --- 0.04023 0.04202 0.04485 0.04929 0.04975 Eigenvalues --- 0.05467 0.06540 0.07285 0.08999 0.09617 Eigenvalues --- 0.09971 0.10101 0.10901 0.11283 0.12236 Eigenvalues --- 0.14205 0.16218 0.22661 0.28789 0.28797 Eigenvalues --- 0.29109 0.29382 0.29406 0.29517 0.29902 Eigenvalues --- 0.30208 0.30298 0.30787 0.31236 0.33350 Eigenvalues --- 0.35543 0.85496 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.64419 0.47137 -0.22500 0.16850 -0.15974 D24 D35 D31 D23 D33 1 0.13830 -0.13512 -0.13252 0.12436 -0.11703 RFO step: Lambda0=2.135284319D-07 Lambda=-3.40286822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01463156 RMS(Int)= 0.00012958 Iteration 2 RMS(Cart)= 0.00015406 RMS(Int)= 0.00002988 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85864 -0.00018 0.00000 0.00200 0.00202 2.86065 R2 2.91946 -0.00008 0.00000 -0.00047 -0.00047 2.91899 R3 2.06994 -0.00026 0.00000 -0.00159 -0.00159 2.06835 R4 2.05576 0.00013 0.00000 0.00031 0.00031 2.05607 R5 2.08400 0.00002 0.00000 0.00026 0.00026 2.08425 R6 4.22362 -0.00005 0.00000 -0.01820 -0.01820 4.20542 R7 2.81948 0.00030 0.00000 -0.00129 -0.00130 2.81818 R8 2.07748 -0.00008 0.00000 -0.00097 -0.00097 2.07651 R9 3.85187 0.00034 0.00000 0.01760 0.01761 3.86948 R10 2.07349 -0.00002 0.00000 0.00047 0.00047 2.07397 R11 2.05828 -0.00005 0.00000 -0.00016 -0.00016 2.05812 R12 2.01907 -0.00013 0.00000 -0.00048 -0.00048 2.01859 R13 2.05359 0.00008 0.00000 -0.00014 -0.00014 2.05345 R14 2.56167 -0.00020 0.00000 0.00023 0.00024 2.56190 R15 2.02228 0.00049 0.00000 0.00133 0.00133 2.02361 R16 2.02827 0.00020 0.00000 0.00037 0.00037 2.02863 A1 1.98649 -0.00009 0.00000 -0.00122 -0.00132 1.98516 A2 1.79051 0.00023 0.00000 0.00597 0.00600 1.79651 A3 2.01426 -0.00013 0.00000 -0.00343 -0.00340 2.01086 A4 1.90104 -0.00012 0.00000 -0.00051 -0.00048 1.90056 A5 1.91647 0.00007 0.00000 -0.00135 -0.00133 1.91513 A6 1.84201 0.00006 0.00000 0.00144 0.00143 1.84345 A7 1.85453 -0.00031 0.00000 -0.00462 -0.00460 1.84992 A8 1.72315 -0.00003 0.00000 0.00118 0.00114 1.72429 A9 1.64156 0.00008 0.00000 -0.00554 -0.00553 1.63603 A10 1.89729 0.00047 0.00000 0.00713 0.00710 1.90439 A11 1.97346 -0.00021 0.00000 0.00540 0.00526 1.97872 A12 1.88521 -0.00013 0.00000 0.00713 0.00707 1.89227 A13 2.00938 0.00020 0.00000 0.00136 0.00125 2.01062 A14 1.91819 -0.00020 0.00000 -0.00289 -0.00287 1.91532 A15 1.92576 0.00002 0.00000 0.00166 0.00171 1.92747 A16 1.76966 0.00011 0.00000 -0.00226 -0.00223 1.76744 A17 1.99465 -0.00025 0.00000 -0.00081 -0.00077 1.99388 A18 1.82976 0.00012 0.00000 0.00251 0.00250 1.83225 A19 1.71440 0.00015 0.00000 -0.00359 -0.00359 1.71081 A20 1.35186 0.00005 0.00000 0.00100 0.00103 1.35289 A21 1.97470 -0.00011 0.00000 -0.00029 -0.00032 1.97437 A22 2.02200 0.00005 0.00000 0.00011 0.00011 2.02211 A23 2.10301 -0.00004 0.00000 0.00012 0.00015 2.10316 A24 2.08529 -0.00004 0.00000 0.00108 0.00105 2.08634 A25 1.78549 0.00016 0.00000 0.00139 0.00138 1.78687 A26 1.49258 -0.00013 0.00000 -0.00141 -0.00139 1.49119 A27 1.65490 -0.00001 0.00000 0.00970 0.00968 1.66458 A28 2.10089 -0.00007 0.00000 -0.00229 -0.00229 2.09860 A29 2.10666 0.00007 0.00000 0.00025 0.00020 2.10686 A30 2.04593 -0.00001 0.00000 -0.00054 -0.00056 2.04537 D1 2.83426 0.00000 0.00000 0.01268 0.01267 2.84693 D2 1.14389 -0.00002 0.00000 0.01905 0.01904 1.16293 D3 -1.39814 -0.00004 0.00000 0.01515 0.01514 -1.38299 D4 -3.08851 -0.00006 0.00000 0.02152 0.02151 -3.06700 D5 0.59509 0.00011 0.00000 0.01901 0.01901 0.61411 D6 -1.09528 0.00009 0.00000 0.02539 0.02538 -1.06989 D7 -0.15100 0.00004 0.00000 -0.02758 -0.02758 -0.17858 D8 1.83340 0.00016 0.00000 -0.03154 -0.03156 1.80184 D9 -2.44040 0.00020 0.00000 -0.02923 -0.02923 -2.46963 D10 -2.13677 -0.00012 0.00000 -0.03392 -0.03391 -2.17068 D11 -0.15237 0.00001 0.00000 -0.03789 -0.03789 -0.19026 D12 1.85701 0.00005 0.00000 -0.03557 -0.03556 1.82146 D13 2.13725 -0.00016 0.00000 -0.03462 -0.03463 2.10262 D14 -2.16154 -0.00003 0.00000 -0.03859 -0.03860 -2.20014 D15 -0.15215 0.00001 0.00000 -0.03627 -0.03627 -0.18843 D16 -1.34238 -0.00022 0.00000 -0.00134 -0.00131 -1.34369 D17 2.84411 -0.00013 0.00000 0.00125 0.00127 2.84538 D18 0.80220 -0.00011 0.00000 0.00231 0.00233 0.80453 D19 3.07075 0.00008 0.00000 0.00424 0.00425 3.07500 D20 0.97406 0.00017 0.00000 0.00683 0.00683 0.98089 D21 -1.06785 0.00019 0.00000 0.00788 0.00789 -1.05996 D22 -2.93822 0.00002 0.00000 0.01358 0.01356 -2.92466 D23 1.27565 0.00009 0.00000 0.01786 0.01785 1.29350 D24 -0.68226 -0.00001 0.00000 0.01654 0.01651 -0.66574 D25 -0.84484 0.00005 0.00000 0.03089 0.03089 -0.81395 D26 -2.91415 0.00012 0.00000 0.03517 0.03518 -2.87897 D27 1.41112 0.00002 0.00000 0.03385 0.03385 1.44497 D28 2.75575 -0.00021 0.00000 -0.01493 -0.01497 2.74078 D29 -1.52410 -0.00018 0.00000 -0.01412 -0.01416 -1.53826 D30 0.51699 -0.00021 0.00000 -0.01256 -0.01263 0.50436 D31 -1.42715 0.00016 0.00000 0.00227 0.00227 -1.42488 D32 0.57619 0.00019 0.00000 0.00308 0.00308 0.57927 D33 2.61727 0.00017 0.00000 0.00463 0.00461 2.62189 D34 0.44486 0.00009 0.00000 0.00151 0.00149 0.44635 D35 2.05076 0.00002 0.00000 0.00012 0.00012 2.05088 D36 -1.35747 -0.00002 0.00000 -0.01131 -0.01132 -1.36879 D37 -1.57299 0.00001 0.00000 0.00664 0.00662 -1.56636 D38 0.03291 -0.00006 0.00000 0.00525 0.00525 0.03816 D39 2.90786 -0.00010 0.00000 -0.00618 -0.00618 2.90168 D40 1.98593 0.00007 0.00000 0.00302 0.00300 1.98893 D41 -2.69136 0.00000 0.00000 0.00163 0.00162 -2.68973 D42 0.18359 -0.00004 0.00000 -0.00981 -0.00981 0.17379 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.054671 0.001800 NO RMS Displacement 0.014616 0.001200 NO Predicted change in Energy=-1.723008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029989 -1.086485 0.154795 2 6 0 0.469094 -1.116004 -0.053647 3 6 0 -0.624791 1.442787 0.256122 4 6 0 -1.624972 0.338545 0.190466 5 1 0 -1.410545 -1.607425 -0.729386 6 1 0 -1.390552 -1.656523 1.008525 7 1 0 -2.122636 0.556423 -0.763137 8 1 0 -2.412337 0.403232 0.940155 9 1 0 -1.140916 2.381697 0.500090 10 1 0 0.797619 -2.125593 0.245143 11 6 0 0.841219 1.129061 1.650830 12 1 0 1.587944 1.765091 1.227860 13 1 0 0.068099 1.626211 2.230408 14 6 0 1.098082 -0.184411 1.867021 15 1 0 2.065314 -0.588070 1.647391 16 1 0 0.448028 -0.776020 2.483336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513793 0.000000 3 C 2.563527 2.799991 0.000000 4 C 1.544665 2.561331 1.491316 0.000000 5 H 1.094521 2.056978 3.300368 2.163078 0.000000 6 H 1.088028 2.208768 3.279973 2.168979 1.738720 7 H 2.176149 3.165035 2.016946 1.097497 2.278256 8 H 2.178746 3.405637 2.178049 1.089111 2.798874 9 H 3.487094 3.890073 1.098844 2.122415 4.182990 10 H 2.104296 1.102940 3.841446 3.455997 2.468643 11 C 3.263156 2.843244 2.047638 2.973160 4.268985 12 H 4.017030 3.345862 2.438104 3.665249 4.918904 13 H 3.587853 3.591302 2.100369 2.947191 4.626356 14 C 2.876481 2.225412 2.865495 3.240269 3.880659 15 H 3.472343 2.391687 3.646461 4.074244 4.332407 16 H 2.775433 2.559750 3.321826 3.285854 3.803566 6 7 8 9 10 6 H 0.000000 7 H 2.927774 0.000000 8 H 2.300284 1.734532 0.000000 9 H 4.077750 2.427168 2.392591 0.000000 10 H 2.364503 4.091177 4.145096 4.913104 0.000000 11 C 3.626684 3.865177 3.408448 2.611927 3.545509 12 H 4.541694 4.381022 4.235526 2.890766 4.089960 13 H 3.794338 3.860710 3.051720 2.241982 4.306915 14 C 3.016194 4.223695 3.677968 3.669677 2.547343 15 H 3.673248 4.965827 4.640283 4.518377 2.436663 16 H 2.516094 4.350093 3.457417 4.053293 2.636868 11 12 13 14 15 11 C 0.000000 12 H 1.068192 0.000000 13 H 1.086639 1.826012 0.000000 14 C 1.355701 2.109277 2.114537 0.000000 15 H 2.108782 2.437469 3.038391 1.070848 0.000000 16 H 2.115892 3.054975 2.445205 1.073506 1.830231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305774 -0.780063 0.213473 2 6 0 -0.261788 -1.362521 -0.715184 3 6 0 -0.195495 1.426197 -0.473092 4 6 0 -1.333660 0.764289 0.227251 5 1 0 -2.244719 -1.147718 -0.212189 6 1 0 -1.279719 -1.156061 1.234135 7 1 0 -2.186692 1.124889 -0.361650 8 1 0 -1.512612 1.132402 1.236524 9 1 0 -0.188325 2.494894 -0.217565 10 1 0 -0.134797 -2.414221 -0.408139 11 6 0 1.628776 0.632738 0.011968 12 1 0 2.161786 0.939587 -0.861404 13 1 0 1.492832 1.393448 0.775920 14 6 0 1.565409 -0.677419 0.354604 15 1 0 2.079518 -1.413109 -0.229493 16 1 0 1.227916 -0.973435 1.329739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4889530 3.3881673 2.2401346 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 222.1321156657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000741 0.000057 -0.009458 Ang= -1.09 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=4723878. 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) = -231.391114673 A.U. after 15 cycles NFock= 15 Conv=0.34D-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 0.000041529 0.000027592 0.000047097 2 6 -0.000020865 -0.000028010 -0.000037260 3 6 -0.000016915 -0.000042828 -0.000094915 4 6 0.000012382 0.000036416 0.000060312 5 1 0.000007211 -0.000024430 -0.000013809 6 1 -0.000008431 -0.000001457 -0.000010311 7 1 0.000004840 0.000036096 0.000005200 8 1 -0.000020238 -0.000005948 -0.000020337 9 1 -0.000015420 -0.000003278 0.000020085 10 1 0.000003513 -0.000002242 -0.000009839 11 6 -0.000006726 0.000009482 0.000017434 12 1 0.000000229 0.000009154 -0.000016802 13 1 0.000005628 -0.000005182 0.000002738 14 6 0.000040035 0.000017313 0.000083195 15 1 -0.000021109 -0.000006891 -0.000007012 16 1 -0.000005664 -0.000015787 -0.000025774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094915 RMS 0.000028409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051644 RMS 0.000012920 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 18 19 20 21 22 23 25 27 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05804 0.00022 0.00169 0.01007 0.01260 Eigenvalues --- 0.01845 0.02055 0.02838 0.03052 0.03570 Eigenvalues --- 0.04042 0.04217 0.04485 0.04953 0.04985 Eigenvalues --- 0.05472 0.06557 0.07260 0.09022 0.09618 Eigenvalues --- 0.09971 0.10095 0.10906 0.11282 0.12237 Eigenvalues --- 0.14206 0.16180 0.22612 0.28789 0.28797 Eigenvalues --- 0.29109 0.29383 0.29407 0.29517 0.29903 Eigenvalues --- 0.30205 0.30308 0.30794 0.31239 0.33341 Eigenvalues --- 0.35544 0.85546 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.64953 0.47272 -0.22291 0.16582 -0.15664 D24 D35 D31 D23 D33 1 0.13752 -0.13280 -0.13184 0.12497 -0.11737 RFO step: Lambda0=5.155333109D-08 Lambda=-1.48613173D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028193 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86065 -0.00001 0.00000 -0.00011 -0.00011 2.86054 R2 2.91899 0.00003 0.00000 0.00000 0.00000 2.91899 R3 2.06835 0.00002 0.00000 0.00010 0.00010 2.06844 R4 2.05607 0.00000 0.00000 -0.00001 -0.00001 2.05606 R5 2.08425 0.00000 0.00000 -0.00001 -0.00001 2.08424 R6 4.20542 0.00003 0.00000 0.00036 0.00036 4.20578 R7 2.81818 -0.00005 0.00000 -0.00015 -0.00015 2.81803 R8 2.07651 0.00001 0.00000 0.00002 0.00002 2.07653 R9 3.86948 0.00003 0.00000 -0.00152 -0.00152 3.86796 R10 2.07397 0.00000 0.00000 0.00005 0.00005 2.07402 R11 2.05812 0.00000 0.00000 -0.00001 -0.00001 2.05811 R12 2.01859 0.00001 0.00000 0.00006 0.00006 2.01865 R13 2.05345 0.00000 0.00000 0.00003 0.00003 2.05348 R14 2.56190 0.00002 0.00000 0.00012 0.00012 2.56202 R15 2.02361 -0.00002 0.00000 -0.00007 -0.00007 2.02354 R16 2.02863 0.00000 0.00000 -0.00003 -0.00003 2.02860 A1 1.98516 0.00002 0.00000 -0.00003 -0.00003 1.98514 A2 1.79651 -0.00002 0.00000 -0.00014 -0.00014 1.79637 A3 2.01086 0.00001 0.00000 0.00013 0.00013 2.01099 A4 1.90056 0.00001 0.00000 0.00007 0.00007 1.90063 A5 1.91513 -0.00001 0.00000 0.00006 0.00006 1.91520 A6 1.84345 0.00000 0.00000 -0.00012 -0.00012 1.84332 A7 1.84992 0.00001 0.00000 0.00013 0.00013 1.85005 A8 1.72429 -0.00001 0.00000 -0.00016 -0.00016 1.72413 A9 1.63603 0.00000 0.00000 0.00040 0.00040 1.63643 A10 1.90439 -0.00001 0.00000 -0.00005 -0.00005 1.90434 A11 1.97872 0.00000 0.00000 0.00029 0.00029 1.97901 A12 1.89227 -0.00001 0.00000 -0.00024 -0.00024 1.89203 A13 2.01062 -0.00001 0.00000 -0.00013 -0.00013 2.01049 A14 1.91532 0.00003 0.00000 0.00006 0.00006 1.91538 A15 1.92747 0.00000 0.00000 0.00013 0.00013 1.92760 A16 1.76744 -0.00003 0.00000 -0.00038 -0.00038 1.76706 A17 1.99388 0.00002 0.00000 0.00038 0.00038 1.99426 A18 1.83225 -0.00001 0.00000 -0.00012 -0.00012 1.83213 A19 1.71081 -0.00001 0.00000 0.00027 0.00027 1.71108 A20 1.35289 0.00000 0.00000 0.00026 0.00026 1.35315 A21 1.97437 0.00000 0.00000 0.00014 0.00014 1.97451 A22 2.02211 0.00000 0.00000 -0.00004 -0.00004 2.02206 A23 2.10316 0.00001 0.00000 -0.00007 -0.00007 2.10310 A24 2.08634 0.00000 0.00000 -0.00017 -0.00017 2.08617 A25 1.78687 -0.00001 0.00000 -0.00018 -0.00018 1.78668 A26 1.49119 -0.00001 0.00000 0.00007 0.00007 1.49126 A27 1.66458 -0.00001 0.00000 -0.00043 -0.00043 1.66415 A28 2.09860 0.00001 0.00000 0.00010 0.00010 2.09870 A29 2.10686 0.00001 0.00000 0.00006 0.00006 2.10691 A30 2.04537 -0.00001 0.00000 -0.00001 -0.00001 2.04537 D1 2.84693 0.00001 0.00000 0.00035 0.00035 2.84728 D2 1.16293 0.00001 0.00000 -0.00005 -0.00005 1.16288 D3 -1.38299 0.00001 0.00000 0.00033 0.00033 -1.38266 D4 -3.06700 0.00001 0.00000 -0.00006 -0.00006 -3.06706 D5 0.61411 0.00000 0.00000 0.00016 0.00016 0.61427 D6 -1.06989 -0.00001 0.00000 -0.00024 -0.00024 -1.07013 D7 -0.17858 0.00000 0.00000 -0.00019 -0.00019 -0.17877 D8 1.80184 -0.00002 0.00000 -0.00070 -0.00070 1.80113 D9 -2.46963 -0.00002 0.00000 -0.00074 -0.00074 -2.47037 D10 -2.17068 0.00002 0.00000 -0.00005 -0.00005 -2.17073 D11 -0.19026 -0.00001 0.00000 -0.00057 -0.00057 -0.19083 D12 1.82146 0.00000 0.00000 -0.00060 -0.00060 1.82085 D13 2.10262 0.00002 0.00000 0.00002 0.00002 2.10265 D14 -2.20014 0.00000 0.00000 -0.00049 -0.00049 -2.20063 D15 -0.18843 0.00000 0.00000 -0.00053 -0.00053 -0.18896 D16 -1.34369 0.00001 0.00000 0.00005 0.00005 -1.34364 D17 2.84538 0.00000 0.00000 -0.00006 -0.00006 2.84532 D18 0.80453 0.00001 0.00000 -0.00008 -0.00008 0.80446 D19 3.07500 0.00000 0.00000 -0.00014 -0.00014 3.07487 D20 0.98089 -0.00001 0.00000 -0.00025 -0.00025 0.98064 D21 -1.05996 0.00000 0.00000 -0.00026 -0.00026 -1.06023 D22 -2.92466 0.00001 0.00000 0.00005 0.00005 -2.92461 D23 1.29350 0.00000 0.00000 0.00028 0.00028 1.29379 D24 -0.66574 0.00002 0.00000 0.00049 0.00049 -0.66525 D25 -0.81395 -0.00001 0.00000 -0.00010 -0.00010 -0.81405 D26 -2.87897 -0.00002 0.00000 0.00013 0.00013 -2.87884 D27 1.44497 0.00000 0.00000 0.00034 0.00034 1.44530 D28 2.74078 0.00001 0.00000 0.00024 0.00024 2.74102 D29 -1.53826 0.00001 0.00000 0.00016 0.00016 -1.53810 D30 0.50436 0.00001 0.00000 0.00007 0.00007 0.50443 D31 -1.42488 -0.00001 0.00000 0.00019 0.00019 -1.42469 D32 0.57927 -0.00001 0.00000 0.00011 0.00011 0.57938 D33 2.62189 -0.00001 0.00000 0.00002 0.00002 2.62191 D34 0.44635 0.00000 0.00000 0.00002 0.00002 0.44637 D35 2.05088 -0.00001 0.00000 0.00002 0.00002 2.05090 D36 -1.36879 0.00002 0.00000 0.00065 0.00065 -1.36814 D37 -1.56636 0.00001 0.00000 -0.00042 -0.00042 -1.56678 D38 0.03816 -0.00001 0.00000 -0.00042 -0.00042 0.03774 D39 2.90168 0.00002 0.00000 0.00021 0.00021 2.90189 D40 1.98893 0.00000 0.00000 0.00035 0.00035 1.98928 D41 -2.68973 -0.00001 0.00000 0.00035 0.00035 -2.68939 D42 0.17379 0.00002 0.00000 0.00098 0.00098 0.17476 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-4.853115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5447 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,6) 1.088 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1029 -DE/DX = 0.0 ! ! R6 R(2,14) 2.2254 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4913 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0988 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0476 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0682 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0866 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3557 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.7416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 102.9322 -DE/DX = 0.0 ! ! A3 A(2,1,6) 115.2139 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.894 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.7291 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6217 -DE/DX = 0.0 ! ! A7 A(1,2,10) 105.9928 -DE/DX = 0.0 ! ! A8 A(1,2,14) 98.7945 -DE/DX = 0.0 ! ! A9 A(10,2,14) 93.7378 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.1134 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.3725 -DE/DX = 0.0 ! ! A12 A(9,3,11) 108.4193 -DE/DX = 0.0 ! ! A13 A(1,4,3) 115.2003 -DE/DX = 0.0 ! ! A14 A(1,4,7) 109.7396 -DE/DX = 0.0 ! ! A15 A(1,4,8) 110.4358 -DE/DX = 0.0 ! ! A16 A(3,4,7) 101.2667 -DE/DX = 0.0 ! ! A17 A(3,4,8) 114.2408 -DE/DX = 0.0 ! ! A18 A(7,4,8) 104.9803 -DE/DX = 0.0 ! ! A19 A(3,11,12) 98.0221 -DE/DX = 0.0 ! ! A20 A(3,11,13) 77.5147 -DE/DX = 0.0 ! ! A21 A(3,11,14) 113.1232 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.8581 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.5024 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.5385 -DE/DX = 0.0 ! ! A25 A(2,14,11) 102.38 -DE/DX = 0.0 ! ! A26 A(2,14,15) 85.439 -DE/DX = 0.0 ! ! A27 A(2,14,16) 95.3734 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.2411 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.7141 -DE/DX = 0.0 ! ! A30 A(15,14,16) 117.1913 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 163.1173 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 66.6312 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -79.2398 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -175.7259 -DE/DX = 0.0 ! ! D5 D(6,1,2,10) 35.1857 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) -61.3004 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -10.2318 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 103.2378 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -141.4992 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) -124.3708 -DE/DX = 0.0 ! ! D11 D(5,1,4,7) -10.9011 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) 104.3618 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) 120.4714 -DE/DX = 0.0 ! ! D14 D(6,1,4,7) -126.0589 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) -10.796 -DE/DX = 0.0 ! ! D16 D(1,2,14,11) -76.9876 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) 163.0284 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 46.0964 -DE/DX = 0.0 ! ! D19 D(10,2,14,11) 176.1846 -DE/DX = 0.0 ! ! D20 D(10,2,14,15) 56.2007 -DE/DX = 0.0 ! ! D21 D(10,2,14,16) -60.7314 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -167.5705 -DE/DX = 0.0 ! ! D23 D(9,3,4,7) 74.1124 -DE/DX = 0.0 ! ! D24 D(9,3,4,8) -38.1442 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -46.6357 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -164.9528 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 82.7906 -DE/DX = 0.0 ! ! D28 D(4,3,11,12) 157.0351 -DE/DX = 0.0 ! ! D29 D(4,3,11,13) -88.1356 -DE/DX = 0.0 ! ! D30 D(4,3,11,14) 28.8977 -DE/DX = 0.0 ! ! D31 D(9,3,11,12) -81.6396 -DE/DX = 0.0 ! ! D32 D(9,3,11,13) 33.1897 -DE/DX = 0.0 ! ! D33 D(9,3,11,14) 150.223 -DE/DX = 0.0 ! ! D34 D(3,11,14,2) 25.5742 -DE/DX = 0.0 ! ! D35 D(3,11,14,15) 117.5067 -DE/DX = 0.0 ! ! D36 D(3,11,14,16) -78.4258 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -89.746 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 2.1866 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 166.2541 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 113.9571 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -154.1103 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 9.9572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029989 -1.086485 0.154795 2 6 0 0.469094 -1.116004 -0.053647 3 6 0 -0.624791 1.442787 0.256122 4 6 0 -1.624972 0.338545 0.190466 5 1 0 -1.410545 -1.607425 -0.729386 6 1 0 -1.390552 -1.656523 1.008525 7 1 0 -2.122636 0.556423 -0.763137 8 1 0 -2.412337 0.403232 0.940155 9 1 0 -1.140916 2.381697 0.500090 10 1 0 0.797619 -2.125593 0.245143 11 6 0 0.841219 1.129061 1.650830 12 1 0 1.587944 1.765091 1.227860 13 1 0 0.068099 1.626211 2.230408 14 6 0 1.098082 -0.184411 1.867021 15 1 0 2.065314 -0.588070 1.647391 16 1 0 0.448028 -0.776020 2.483336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513793 0.000000 3 C 2.563527 2.799991 0.000000 4 C 1.544665 2.561331 1.491316 0.000000 5 H 1.094521 2.056978 3.300368 2.163078 0.000000 6 H 1.088028 2.208768 3.279973 2.168979 1.738720 7 H 2.176149 3.165035 2.016946 1.097497 2.278256 8 H 2.178746 3.405637 2.178049 1.089111 2.798874 9 H 3.487094 3.890073 1.098844 2.122415 4.182990 10 H 2.104296 1.102940 3.841446 3.455997 2.468643 11 C 3.263156 2.843244 2.047638 2.973160 4.268985 12 H 4.017030 3.345862 2.438104 3.665249 4.918904 13 H 3.587853 3.591302 2.100369 2.947191 4.626356 14 C 2.876481 2.225412 2.865495 3.240269 3.880659 15 H 3.472343 2.391687 3.646461 4.074244 4.332407 16 H 2.775433 2.559750 3.321826 3.285854 3.803566 6 7 8 9 10 6 H 0.000000 7 H 2.927774 0.000000 8 H 2.300284 1.734532 0.000000 9 H 4.077750 2.427168 2.392591 0.000000 10 H 2.364503 4.091177 4.145096 4.913104 0.000000 11 C 3.626684 3.865177 3.408448 2.611927 3.545509 12 H 4.541694 4.381022 4.235526 2.890766 4.089960 13 H 3.794338 3.860710 3.051720 2.241982 4.306915 14 C 3.016194 4.223695 3.677968 3.669677 2.547343 15 H 3.673248 4.965827 4.640283 4.518377 2.436663 16 H 2.516094 4.350093 3.457417 4.053293 2.636868 11 12 13 14 15 11 C 0.000000 12 H 1.068192 0.000000 13 H 1.086639 1.826012 0.000000 14 C 1.355701 2.109277 2.114537 0.000000 15 H 2.108782 2.437469 3.038391 1.070848 0.000000 16 H 2.115892 3.054975 2.445205 1.073506 1.830231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305774 -0.780063 0.213473 2 6 0 -0.261788 -1.362521 -0.715184 3 6 0 -0.195495 1.426197 -0.473092 4 6 0 -1.333660 0.764289 0.227251 5 1 0 -2.244719 -1.147718 -0.212189 6 1 0 -1.279719 -1.156061 1.234135 7 1 0 -2.186692 1.124889 -0.361650 8 1 0 -1.512612 1.132402 1.236524 9 1 0 -0.188325 2.494894 -0.217565 10 1 0 -0.134797 -2.414221 -0.408139 11 6 0 1.628776 0.632738 0.011968 12 1 0 2.161786 0.939587 -0.861404 13 1 0 1.492832 1.393448 0.775920 14 6 0 1.565409 -0.677419 0.354604 15 1 0 2.079518 -1.413109 -0.229493 16 1 0 1.227916 -0.973435 1.329739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4889530 3.3881673 2.2401346 ********************************************************************** 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 -- -11.21356 -11.20010 -11.17930 -11.16679 -11.16426 Alpha occ. eigenvalues -- -11.15784 -1.09002 -1.03585 -0.96886 -0.82122 Alpha occ. eigenvalues -- -0.80494 -0.70881 -0.65263 -0.63389 -0.61359 Alpha occ. eigenvalues -- -0.58357 -0.52814 -0.50945 -0.49592 -0.47219 Alpha occ. eigenvalues -- -0.42550 -0.30585 -0.27503 Alpha virt. eigenvalues -- 0.05680 0.17106 0.24172 0.28036 0.28779 Alpha virt. eigenvalues -- 0.30293 0.31208 0.32662 0.34452 0.36778 Alpha virt. eigenvalues -- 0.37914 0.40702 0.41266 0.44966 0.45575 Alpha virt. eigenvalues -- 0.53035 0.57112 0.83593 0.87932 0.96333 Alpha virt. eigenvalues -- 0.98462 1.00975 1.01717 1.04009 1.05787 Alpha virt. eigenvalues -- 1.07162 1.09434 1.11896 1.13207 1.17322 Alpha virt. eigenvalues -- 1.18906 1.20768 1.27185 1.29542 1.31932 Alpha virt. eigenvalues -- 1.32024 1.35962 1.36727 1.38768 1.39656 Alpha virt. eigenvalues -- 1.41847 1.43338 1.45408 1.47587 1.69905 Alpha virt. eigenvalues -- 1.74769 1.91687 1.98842 2.25071 2.48702 Alpha virt. eigenvalues -- 2.68783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.676327 0.234907 -0.075843 0.150758 0.365401 0.372732 2 C 0.234907 5.704689 0.007795 -0.078190 -0.039827 -0.033954 3 C -0.075843 0.007795 5.658941 0.256425 0.002324 0.001450 4 C 0.150758 -0.078190 0.256425 5.700402 -0.041119 -0.062806 5 H 0.365401 -0.039827 0.002324 -0.041119 0.492783 -0.020557 6 H 0.372732 -0.033954 0.001450 -0.062806 -0.020557 0.542641 7 H -0.036627 0.002160 -0.039532 0.356503 -0.003671 0.001572 8 H -0.051966 0.002104 -0.040303 0.369901 0.000163 0.002001 9 H 0.005695 0.000386 0.311968 -0.073904 -0.000039 -0.000058 10 H -0.082368 0.319007 0.000153 0.006887 0.000968 -0.007883 11 C -0.003471 -0.019119 0.064162 -0.018276 0.000192 -0.000943 12 H 0.000052 0.000715 -0.018898 0.000480 0.000001 0.000002 13 H 0.000907 0.001181 -0.030217 -0.000098 0.000002 0.000064 14 C -0.009598 0.024113 -0.033748 -0.007596 0.001560 -0.001679 15 H 0.000292 -0.005603 0.000675 0.000026 -0.000002 -0.000050 16 H -0.002569 -0.003261 0.000563 0.000156 0.000042 0.001257 7 8 9 10 11 12 1 C -0.036627 -0.051966 0.005695 -0.082368 -0.003471 0.000052 2 C 0.002160 0.002104 0.000386 0.319007 -0.019119 0.000715 3 C -0.039532 -0.040303 0.311968 0.000153 0.064162 -0.018898 4 C 0.356503 0.369901 -0.073904 0.006887 -0.018276 0.000480 5 H -0.003671 0.000163 -0.000039 0.000968 0.000192 0.000001 6 H 0.001572 0.002001 -0.000058 -0.007883 -0.000943 0.000002 7 H 0.473997 -0.016852 0.000294 -0.000068 0.001148 -0.000011 8 H -0.016852 0.516775 -0.005910 -0.000078 0.000666 -0.000026 9 H 0.000294 -0.005910 0.606646 -0.000006 -0.016393 0.000439 10 H -0.000068 -0.000078 -0.000006 0.641839 0.001347 -0.000020 11 C 0.001148 0.000666 -0.016393 0.001347 5.278199 0.395309 12 H -0.000011 -0.000026 0.000439 -0.000020 0.395309 0.416262 13 H 0.000027 -0.001102 0.005081 -0.000050 0.366170 -0.017949 14 C 0.000167 -0.001471 0.001609 -0.014309 0.418603 -0.038092 15 H -0.000001 0.000003 -0.000010 -0.000528 -0.045064 -0.002117 16 H -0.000005 0.000189 -0.000050 0.000015 -0.052788 0.001875 13 14 15 16 1 C 0.000907 -0.009598 0.000292 -0.002569 2 C 0.001181 0.024113 -0.005603 -0.003261 3 C -0.030217 -0.033748 0.000675 0.000563 4 C -0.000098 -0.007596 0.000026 0.000156 5 H 0.000002 0.001560 -0.000002 0.000042 6 H 0.000064 -0.001679 -0.000050 0.001257 7 H 0.000027 0.000167 -0.000001 -0.000005 8 H -0.001102 -0.001471 0.000003 0.000189 9 H 0.005081 0.001609 -0.000010 -0.000050 10 H -0.000050 -0.014309 -0.000528 0.000015 11 C 0.366170 0.418603 -0.045064 -0.052788 12 H -0.017949 -0.038092 -0.002117 0.001875 13 H 0.504129 -0.052917 0.001878 -0.001558 14 C -0.052917 5.463750 0.394644 0.389818 15 H 0.001878 0.394644 0.423345 -0.021167 16 H -0.001558 0.389818 -0.021167 0.469941 Mulliken charges: 1 1 C -0.544629 2 C -0.117105 3 C -0.065916 4 C -0.559550 5 H 0.241778 6 H 0.206211 7 H 0.260900 8 H 0.225906 9 H 0.164253 10 H 0.135095 11 C -0.369741 12 H 0.261978 13 H 0.224454 14 C -0.534853 15 H 0.253678 16 H 0.217542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096640 2 C 0.017989 3 C 0.098337 4 C -0.072744 11 C 0.116691 14 C -0.063633 Electronic spatial extent (au): = 621.5254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0171 Y= 1.3816 Z= 2.6976 Tot= 3.1969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4622 YY= -36.3506 ZZ= -43.9678 XY= 0.0335 XZ= 0.3337 YZ= -0.7783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4647 YY= 2.5762 ZZ= -5.0409 XY= 0.0335 XZ= 0.3337 YZ= -0.7783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8085 YYY= 3.4427 ZZZ= 11.5334 XYY= -0.8243 XXY= 1.6016 XXZ= -6.3812 XZZ= -0.6900 YZZ= 2.8147 YYZ= 3.1030 XYZ= 0.4386 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.4429 YYYY= -324.6493 ZZZZ= -111.6627 XXXY= 1.2124 XXXZ= -7.8623 YYYX= -2.1007 YYYZ= -0.4645 ZZZX= -1.9523 ZZZY= -5.9718 XXYY= -118.3503 XXZZ= -86.6882 YYZZ= -77.0450 XXYZ= 0.2455 YYXZ= 3.6352 ZZXY= 0.1234 N-N= 2.221321156657D+02 E-N=-9.820817730816D+02 KE= 2.310499507091D+02 1|1| IMPERIAL COLLEGE-CHWS-120|FTS|RHF|3-21G|C6H10|PB1611|13-Feb-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,-1.0299891316,-1.0864854312,0.1547947459|C,0.469093 6401,-1.11600376,-0.0536474738|C,-0.6247909111,1.4427869678,0.25612170 33|C,-1.6249720515,0.3385449244,0.1904660666|H,-1.4105450595,-1.607424 9724,-0.7293863732|H,-1.390552101,-1.6565226343,1.0085253732|H,-2.1226 361834,0.5564225099,-0.7631372226|H,-2.412337232,0.4032318487,0.940155 3637|H,-1.1409164287,2.3816971059,0.5000895363|H,0.797619387,-2.125593 4745,0.245142846|C,0.8412192602,1.1290609723,1.650830181|H,1.587943542 7,1.7650910495,1.2278601571|H,0.0680988098,1.6262106347,2.2304084576|C ,1.0980823216,-0.1844111926,1.8670211464|H,2.0653143998,-0.5880702451, 1.6473911444|H,0.4480280677,-0.7760197931,2.4833361182||Version=EM64W- G09RevD.01|State=1-A|HF=-231.3911147|RMSD=3.439e-009|RMSF=2.841e-005|D ipole=-1.0505393,0.151657,0.6748066|Quadrupole=-0.0241879,1.847341,-1. 823153,-0.5002073,2.6284627,0.6369123|PG=C01 [X(C6H10)]||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 22:14:04 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\Hess_TSguess1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0299891316,-1.0864854312,0.1547947459 C,0,0.4690936401,-1.11600376,-0.0536474738 C,0,-0.6247909111,1.4427869678,0.2561217033 C,0,-1.6249720515,0.3385449244,0.1904660666 H,0,-1.4105450595,-1.6074249724,-0.7293863732 H,0,-1.390552101,-1.6565226343,1.0085253732 H,0,-2.1226361834,0.5564225099,-0.7631372226 H,0,-2.412337232,0.4032318487,0.9401553637 H,0,-1.1409164287,2.3816971059,0.5000895363 H,0,0.797619387,-2.1255934745,0.245142846 C,0,0.8412192602,1.1290609723,1.650830181 H,0,1.5879435427,1.7650910495,1.2278601571 H,0,0.0680988098,1.6262106347,2.2304084576 C,0,1.0980823216,-0.1844111926,1.8670211464 H,0,2.0653143998,-0.5880702451,1.6473911444 H,0,0.4480280677,-0.7760197931,2.4833361182 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5447 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.088 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1029 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.2254 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4913 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0988 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.0476 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0975 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0682 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0866 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3557 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0735 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.7416 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 102.9322 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 115.2139 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.894 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.7291 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6217 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 105.9928 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 98.7945 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 93.7378 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.1134 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 113.3725 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 108.4193 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 115.2003 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 109.7396 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 110.4358 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 101.2667 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 114.2408 calculate D2E/DX2 analytically ! ! A18 A(7,4,8) 104.9803 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 98.0221 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 77.5147 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 113.1232 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.8581 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.5024 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.5385 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 102.38 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 85.439 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 95.3734 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.2411 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.7141 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.1913 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 163.1173 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 66.6312 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -79.2398 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -175.7259 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,10) 35.1857 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) -61.3004 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -10.2318 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 103.2378 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -141.4992 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) -124.3708 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,7) -10.9011 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 104.3618 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,3) 120.4714 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,7) -126.0589 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) -10.796 calculate D2E/DX2 analytically ! ! D16 D(1,2,14,11) -76.9876 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) 163.0284 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 46.0964 calculate D2E/DX2 analytically ! ! D19 D(10,2,14,11) 176.1846 calculate D2E/DX2 analytically ! ! D20 D(10,2,14,15) 56.2007 calculate D2E/DX2 analytically ! ! D21 D(10,2,14,16) -60.7314 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -167.5705 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,7) 74.1124 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,8) -38.1442 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) -46.6357 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -164.9528 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 82.7906 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,12) 157.0351 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,13) -88.1356 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,14) 28.8977 calculate D2E/DX2 analytically ! ! D31 D(9,3,11,12) -81.6396 calculate D2E/DX2 analytically ! ! D32 D(9,3,11,13) 33.1897 calculate D2E/DX2 analytically ! ! D33 D(9,3,11,14) 150.223 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,2) 25.5742 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,15) 117.5067 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,16) -78.4258 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -89.746 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 2.1866 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 166.2541 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) 113.9571 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -154.1103 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 9.9572 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029989 -1.086485 0.154795 2 6 0 0.469094 -1.116004 -0.053647 3 6 0 -0.624791 1.442787 0.256122 4 6 0 -1.624972 0.338545 0.190466 5 1 0 -1.410545 -1.607425 -0.729386 6 1 0 -1.390552 -1.656523 1.008525 7 1 0 -2.122636 0.556423 -0.763137 8 1 0 -2.412337 0.403232 0.940155 9 1 0 -1.140916 2.381697 0.500090 10 1 0 0.797619 -2.125593 0.245143 11 6 0 0.841219 1.129061 1.650830 12 1 0 1.587944 1.765091 1.227860 13 1 0 0.068099 1.626211 2.230408 14 6 0 1.098082 -0.184411 1.867021 15 1 0 2.065314 -0.588070 1.647391 16 1 0 0.448028 -0.776020 2.483336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513793 0.000000 3 C 2.563527 2.799991 0.000000 4 C 1.544665 2.561331 1.491316 0.000000 5 H 1.094521 2.056978 3.300368 2.163078 0.000000 6 H 1.088028 2.208768 3.279973 2.168979 1.738720 7 H 2.176149 3.165035 2.016946 1.097497 2.278256 8 H 2.178746 3.405637 2.178049 1.089111 2.798874 9 H 3.487094 3.890073 1.098844 2.122415 4.182990 10 H 2.104296 1.102940 3.841446 3.455997 2.468643 11 C 3.263156 2.843244 2.047638 2.973160 4.268985 12 H 4.017030 3.345862 2.438104 3.665249 4.918904 13 H 3.587853 3.591302 2.100369 2.947191 4.626356 14 C 2.876481 2.225412 2.865495 3.240269 3.880659 15 H 3.472343 2.391687 3.646461 4.074244 4.332407 16 H 2.775433 2.559750 3.321826 3.285854 3.803566 6 7 8 9 10 6 H 0.000000 7 H 2.927774 0.000000 8 H 2.300284 1.734532 0.000000 9 H 4.077750 2.427168 2.392591 0.000000 10 H 2.364503 4.091177 4.145096 4.913104 0.000000 11 C 3.626684 3.865177 3.408448 2.611927 3.545509 12 H 4.541694 4.381022 4.235526 2.890766 4.089960 13 H 3.794338 3.860710 3.051720 2.241982 4.306915 14 C 3.016194 4.223695 3.677968 3.669677 2.547343 15 H 3.673248 4.965827 4.640283 4.518377 2.436663 16 H 2.516094 4.350093 3.457417 4.053293 2.636868 11 12 13 14 15 11 C 0.000000 12 H 1.068192 0.000000 13 H 1.086639 1.826012 0.000000 14 C 1.355701 2.109277 2.114537 0.000000 15 H 2.108782 2.437469 3.038391 1.070848 0.000000 16 H 2.115892 3.054975 2.445205 1.073506 1.830231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305774 -0.780063 0.213473 2 6 0 -0.261788 -1.362521 -0.715184 3 6 0 -0.195495 1.426197 -0.473092 4 6 0 -1.333660 0.764289 0.227251 5 1 0 -2.244719 -1.147718 -0.212189 6 1 0 -1.279719 -1.156061 1.234135 7 1 0 -2.186692 1.124889 -0.361650 8 1 0 -1.512612 1.132402 1.236524 9 1 0 -0.188325 2.494894 -0.217565 10 1 0 -0.134797 -2.414221 -0.408139 11 6 0 1.628776 0.632738 0.011968 12 1 0 2.161786 0.939587 -0.861404 13 1 0 1.492832 1.393448 0.775920 14 6 0 1.565409 -0.677419 0.354604 15 1 0 2.079518 -1.413109 -0.229493 16 1 0 1.227916 -0.973435 1.329739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4889530 3.3881673 2.2401346 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 222.1321156657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\Hess_TSguess1.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=4723878. 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) = -231.391114673 A.U. after 1 cycles NFock= 1 Conv=0.43D-09 -V/T= 2.0015 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=4699617. 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= 3.57D+01 4.34D+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= 3.02D+00 5.92D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 8.43D-01 4.36D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.28D-02 8.59D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.18D-03 1.47D-02. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.40D-04 6.22D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-05 8.20D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.69D-07 1.19D-04. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-09 1.35D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.18D-11 2.00D-06. 3 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 9.04D-13 2.51D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 34 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= 2.64D+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=4699985. 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= 5.14D-02 7.69D-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= 1.45D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-05 9.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-07 9.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-09 7.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-11 5.64D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-14 3.40D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 72.42 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 -- -11.21356 -11.20010 -11.17930 -11.16679 -11.16426 Alpha occ. eigenvalues -- -11.15784 -1.09002 -1.03585 -0.96886 -0.82122 Alpha occ. eigenvalues -- -0.80494 -0.70881 -0.65263 -0.63389 -0.61359 Alpha occ. eigenvalues -- -0.58357 -0.52814 -0.50945 -0.49592 -0.47219 Alpha occ. eigenvalues -- -0.42550 -0.30585 -0.27503 Alpha virt. eigenvalues -- 0.05680 0.17106 0.24172 0.28036 0.28779 Alpha virt. eigenvalues -- 0.30293 0.31208 0.32662 0.34452 0.36778 Alpha virt. eigenvalues -- 0.37914 0.40702 0.41266 0.44966 0.45575 Alpha virt. eigenvalues -- 0.53035 0.57112 0.83593 0.87932 0.96333 Alpha virt. eigenvalues -- 0.98462 1.00975 1.01717 1.04009 1.05787 Alpha virt. eigenvalues -- 1.07162 1.09434 1.11896 1.13207 1.17322 Alpha virt. eigenvalues -- 1.18906 1.20768 1.27185 1.29542 1.31932 Alpha virt. eigenvalues -- 1.32024 1.35962 1.36727 1.38768 1.39656 Alpha virt. eigenvalues -- 1.41847 1.43338 1.45408 1.47587 1.69905 Alpha virt. eigenvalues -- 1.74769 1.91687 1.98842 2.25071 2.48702 Alpha virt. eigenvalues -- 2.68783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.676327 0.234907 -0.075843 0.150758 0.365401 0.372732 2 C 0.234907 5.704689 0.007795 -0.078190 -0.039827 -0.033954 3 C -0.075843 0.007795 5.658941 0.256425 0.002324 0.001450 4 C 0.150758 -0.078190 0.256425 5.700402 -0.041119 -0.062806 5 H 0.365401 -0.039827 0.002324 -0.041119 0.492783 -0.020557 6 H 0.372732 -0.033954 0.001450 -0.062806 -0.020557 0.542641 7 H -0.036627 0.002160 -0.039532 0.356503 -0.003671 0.001572 8 H -0.051966 0.002104 -0.040303 0.369901 0.000163 0.002001 9 H 0.005695 0.000386 0.311968 -0.073904 -0.000039 -0.000058 10 H -0.082368 0.319007 0.000153 0.006887 0.000968 -0.007883 11 C -0.003471 -0.019119 0.064162 -0.018276 0.000192 -0.000943 12 H 0.000052 0.000715 -0.018898 0.000480 0.000001 0.000002 13 H 0.000907 0.001181 -0.030217 -0.000098 0.000002 0.000064 14 C -0.009598 0.024113 -0.033748 -0.007596 0.001560 -0.001679 15 H 0.000292 -0.005603 0.000675 0.000026 -0.000002 -0.000050 16 H -0.002569 -0.003261 0.000563 0.000156 0.000042 0.001257 7 8 9 10 11 12 1 C -0.036627 -0.051966 0.005695 -0.082368 -0.003471 0.000052 2 C 0.002160 0.002104 0.000386 0.319007 -0.019119 0.000715 3 C -0.039532 -0.040303 0.311968 0.000153 0.064162 -0.018898 4 C 0.356503 0.369901 -0.073904 0.006887 -0.018276 0.000480 5 H -0.003671 0.000163 -0.000039 0.000968 0.000192 0.000001 6 H 0.001572 0.002001 -0.000058 -0.007883 -0.000943 0.000002 7 H 0.473997 -0.016852 0.000294 -0.000068 0.001148 -0.000011 8 H -0.016852 0.516775 -0.005910 -0.000078 0.000666 -0.000026 9 H 0.000294 -0.005910 0.606646 -0.000006 -0.016393 0.000439 10 H -0.000068 -0.000078 -0.000006 0.641839 0.001347 -0.000020 11 C 0.001148 0.000666 -0.016393 0.001347 5.278199 0.395309 12 H -0.000011 -0.000026 0.000439 -0.000020 0.395309 0.416262 13 H 0.000027 -0.001102 0.005081 -0.000050 0.366170 -0.017949 14 C 0.000167 -0.001471 0.001609 -0.014309 0.418603 -0.038092 15 H -0.000001 0.000003 -0.000010 -0.000528 -0.045064 -0.002117 16 H -0.000005 0.000189 -0.000050 0.000015 -0.052788 0.001875 13 14 15 16 1 C 0.000907 -0.009598 0.000292 -0.002569 2 C 0.001181 0.024113 -0.005603 -0.003261 3 C -0.030217 -0.033748 0.000675 0.000563 4 C -0.000098 -0.007596 0.000026 0.000156 5 H 0.000002 0.001560 -0.000002 0.000042 6 H 0.000064 -0.001679 -0.000050 0.001257 7 H 0.000027 0.000167 -0.000001 -0.000005 8 H -0.001102 -0.001471 0.000003 0.000189 9 H 0.005081 0.001609 -0.000010 -0.000050 10 H -0.000050 -0.014309 -0.000528 0.000015 11 C 0.366170 0.418603 -0.045064 -0.052788 12 H -0.017949 -0.038092 -0.002117 0.001875 13 H 0.504129 -0.052917 0.001878 -0.001558 14 C -0.052917 5.463750 0.394644 0.389818 15 H 0.001878 0.394644 0.423345 -0.021167 16 H -0.001558 0.389818 -0.021167 0.469941 Mulliken charges: 1 1 C -0.544629 2 C -0.117105 3 C -0.065916 4 C -0.559550 5 H 0.241778 6 H 0.206211 7 H 0.260900 8 H 0.225906 9 H 0.164253 10 H 0.135095 11 C -0.369741 12 H 0.261978 13 H 0.224454 14 C -0.534853 15 H 0.253678 16 H 0.217542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096640 2 C 0.017989 3 C 0.098337 4 C -0.072744 11 C 0.116691 14 C -0.063633 APT charges: 1 1 C -0.018033 2 C 0.088936 3 C -0.050798 4 C 0.013092 5 H 0.037176 6 H -0.026084 7 H 0.050204 8 H 0.022874 9 H 0.037794 10 H -0.005352 11 C 0.252817 12 H 0.049431 13 H 0.001082 14 C -0.576029 15 H 0.084388 16 H 0.038502 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006941 2 C 0.083584 3 C -0.013005 4 C 0.086170 11 C 0.303331 14 C -0.453140 Electronic spatial extent (au): = 621.5254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0171 Y= 1.3816 Z= 2.6976 Tot= 3.1969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4622 YY= -36.3506 ZZ= -43.9678 XY= 0.0335 XZ= 0.3337 YZ= -0.7783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4647 YY= 2.5762 ZZ= -5.0409 XY= 0.0335 XZ= 0.3337 YZ= -0.7783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8085 YYY= 3.4427 ZZZ= 11.5334 XYY= -0.8243 XXY= 1.6016 XXZ= -6.3812 XZZ= -0.6900 YZZ= 2.8147 YYZ= 3.1030 XYZ= 0.4386 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.4429 YYYY= -324.6493 ZZZZ= -111.6627 XXXY= 1.2124 XXXZ= -7.8623 YYYX= -2.1007 YYYZ= -0.4645 ZZZX= -1.9523 ZZZY= -5.9718 XXYY= -118.3503 XXZZ= -86.6882 YYZZ= -77.0450 XXYZ= 0.2455 YYXZ= 3.6352 ZZXY= 0.1234 N-N= 2.221321156657D+02 E-N=-9.820817731951D+02 KE= 2.310499507584D+02 Exact polarizability: 70.056 -5.196 97.571 3.841 -5.012 49.622 Approx polarizability: 59.428 -4.499 78.633 3.372 -4.407 47.093 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 --- -609.2809 -4.4178 -1.5000 -0.7098 -0.0007 -0.0005 Low frequencies --- -0.0003 57.3673 147.1208 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.3731792 104.7241826 14.5380970 Diagonal vibrational hyperpolarizability: -110.6347074 772.2834333 40.2229830 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 -- -609.2809 57.3660 147.1207 Red. masses -- 5.8645 1.8887 1.8776 Frc consts -- 1.2827 0.0037 0.0239 IR Inten -- 293.3725 4.8540 11.8179 Raman Activ -- 367.8415 3.8908 6.8484 Depolar (P) -- 0.1871 0.7200 0.4795 Depolar (U) -- 0.3153 0.8372 0.6482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.04 0.04 0.09 0.05 -0.01 0.02 2 6 0.21 0.13 0.14 0.01 0.02 0.05 0.01 0.04 -0.06 3 6 0.27 -0.21 0.20 -0.02 0.04 0.03 0.01 0.05 0.15 4 6 0.03 0.00 -0.05 -0.10 0.03 -0.12 -0.06 -0.02 -0.05 5 1 0.00 0.06 -0.03 0.03 -0.12 0.27 0.03 -0.10 0.15 6 1 -0.07 -0.01 0.02 0.21 0.18 0.14 0.20 0.04 0.03 7 1 0.04 0.00 -0.03 0.02 -0.14 -0.41 0.07 -0.12 -0.31 8 1 0.07 0.12 -0.07 -0.40 0.16 -0.22 -0.36 0.02 -0.12 9 1 0.05 -0.04 -0.57 -0.05 0.04 0.02 -0.02 0.04 0.21 10 1 -0.05 0.01 -0.19 0.03 0.03 0.08 0.06 0.04 -0.09 11 6 -0.31 0.12 -0.12 0.01 -0.03 0.09 0.03 -0.06 -0.14 12 1 0.05 0.10 0.08 0.01 0.14 0.16 -0.11 -0.27 -0.30 13 1 0.21 0.02 0.12 -0.07 -0.15 0.20 0.31 0.09 -0.23 14 6 -0.24 -0.06 -0.13 0.06 -0.09 -0.13 -0.05 0.01 0.11 15 1 0.24 0.10 0.09 0.10 0.04 -0.25 -0.19 -0.15 0.18 16 1 0.02 0.00 -0.02 0.12 -0.26 -0.16 0.06 0.22 0.21 4 5 6 A A A Frequencies -- 237.0846 255.6523 352.2842 Red. masses -- 3.1416 2.7790 4.2892 Frc consts -- 0.1040 0.1070 0.3136 IR Inten -- 8.7653 21.0831 15.0048 Raman Activ -- 21.2155 18.5396 28.5957 Depolar (P) -- 0.3033 0.7473 0.7493 Depolar (U) -- 0.4654 0.8554 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.07 -0.08 0.03 -0.09 -0.15 0.02 0.03 2 6 0.12 0.18 -0.10 0.21 0.07 0.19 -0.07 0.28 -0.07 3 6 -0.13 0.02 -0.17 -0.13 0.07 0.02 0.01 -0.28 -0.03 4 6 0.02 0.02 0.06 -0.09 0.03 0.03 -0.13 0.00 0.03 5 1 0.14 -0.07 0.24 0.09 0.06 -0.49 -0.11 -0.01 -0.01 6 1 0.39 0.01 0.06 -0.46 -0.04 -0.11 -0.09 -0.08 -0.01 7 1 -0.14 -0.07 0.25 -0.15 0.10 0.16 -0.08 0.02 -0.03 8 1 0.23 0.07 0.08 0.02 -0.04 0.08 -0.09 0.12 -0.01 9 1 -0.21 0.07 -0.37 -0.16 0.07 0.02 0.03 -0.19 -0.38 10 1 0.12 0.13 -0.27 0.20 0.09 0.25 -0.11 0.18 -0.38 11 6 -0.06 -0.12 0.05 0.09 -0.09 -0.06 0.04 -0.01 -0.01 12 1 -0.04 -0.15 0.05 -0.07 -0.14 -0.17 -0.07 -0.02 -0.08 13 1 -0.14 -0.07 -0.01 0.20 -0.06 -0.09 0.09 0.03 -0.03 14 6 -0.13 -0.11 0.07 0.01 -0.09 -0.05 0.29 -0.01 0.10 15 1 -0.06 -0.11 0.14 -0.02 -0.10 -0.06 0.26 0.01 0.06 16 1 -0.17 -0.07 0.06 0.17 -0.04 0.02 0.40 -0.02 0.14 7 8 9 A A A Frequencies -- 387.4186 602.6169 669.8573 Red. masses -- 3.5168 1.1622 2.1135 Frc consts -- 0.3110 0.2487 0.5587 IR Inten -- 11.9445 76.3243 10.4947 Raman Activ -- 63.1285 34.9606 13.3185 Depolar (P) -- 0.7279 0.4059 0.2771 Depolar (U) -- 0.8425 0.5774 0.4340 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.06 -0.02 -0.01 0.03 -0.03 -0.10 0.08 2 6 0.02 -0.11 -0.04 0.02 0.06 0.01 -0.07 0.10 0.05 3 6 -0.01 0.10 0.06 0.01 -0.01 -0.01 0.00 0.12 -0.04 4 6 0.02 0.09 0.01 -0.01 -0.01 0.04 0.18 -0.09 -0.01 5 1 0.06 0.10 -0.08 0.01 -0.03 -0.03 0.02 0.16 -0.29 6 1 0.01 0.08 -0.06 -0.06 -0.03 0.02 -0.41 -0.23 0.04 7 1 0.01 0.12 0.05 0.08 -0.04 -0.13 0.32 -0.23 -0.33 8 1 0.02 0.00 0.05 -0.17 0.00 0.00 -0.17 0.07 -0.14 9 1 0.12 0.10 0.01 0.21 -0.07 0.27 -0.32 0.14 -0.09 10 1 0.04 -0.03 0.22 0.10 0.06 0.02 0.10 0.05 -0.25 11 6 -0.32 -0.10 -0.09 0.02 -0.03 -0.07 -0.05 -0.02 0.00 12 1 -0.33 -0.02 -0.06 0.30 0.04 0.13 -0.12 -0.03 -0.04 13 1 -0.50 -0.09 -0.10 -0.45 -0.04 -0.14 -0.07 0.00 -0.02 14 6 0.22 -0.07 0.10 0.00 0.01 -0.02 0.02 -0.01 0.01 15 1 0.41 0.03 0.13 0.30 -0.03 0.29 -0.03 0.02 -0.07 16 1 0.24 -0.12 0.09 -0.50 0.07 -0.18 0.12 -0.06 0.04 10 11 12 A A A Frequencies -- 706.2981 742.1237 833.1274 Red. masses -- 1.7611 1.3442 1.2518 Frc consts -- 0.5176 0.4362 0.5119 IR Inten -- 9.1623 354.6536 23.5002 Raman Activ -- 10.4681 12.2177 164.3715 Depolar (P) -- 0.3611 0.3359 0.2936 Depolar (U) -- 0.5306 0.5028 0.4539 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 -0.02 0.04 0.04 -0.02 -0.06 -0.01 0.01 2 6 0.01 -0.08 -0.02 0.02 0.07 0.06 0.03 -0.01 -0.08 3 6 -0.08 -0.10 0.02 0.01 -0.06 -0.08 0.01 -0.06 0.01 4 6 0.01 0.06 0.13 0.02 -0.03 0.00 0.04 0.04 0.05 5 1 0.19 0.22 -0.33 0.10 -0.08 -0.06 -0.10 0.07 0.05 6 1 -0.20 -0.12 -0.09 0.02 0.03 -0.02 0.02 0.00 0.01 7 1 0.22 -0.14 -0.33 0.05 -0.04 -0.06 0.18 0.11 -0.14 8 1 -0.47 0.17 -0.01 -0.01 -0.07 0.00 -0.13 0.07 0.00 9 1 0.03 -0.04 -0.29 0.43 -0.23 0.64 0.05 -0.03 -0.13 10 1 -0.35 -0.14 -0.08 -0.10 0.03 -0.04 0.66 0.23 0.46 11 6 0.03 0.01 0.01 -0.07 -0.01 0.02 -0.01 -0.01 0.02 12 1 -0.03 0.01 -0.02 -0.28 -0.03 -0.11 -0.12 -0.03 -0.05 13 1 -0.01 0.03 -0.01 -0.04 -0.03 0.03 -0.08 0.03 -0.03 14 6 -0.02 0.02 -0.01 -0.01 0.03 0.00 -0.02 0.03 0.00 15 1 -0.08 0.00 -0.04 -0.33 0.00 -0.24 -0.26 0.03 -0.21 16 1 -0.06 0.01 -0.03 0.11 -0.05 0.02 -0.02 -0.07 -0.04 13 14 15 A A A Frequencies -- 865.9951 902.1747 953.7009 Red. masses -- 2.7406 1.8050 1.0365 Frc consts -- 1.2109 0.8656 0.5554 IR Inten -- 42.7164 14.1684 12.5063 Raman Activ -- 56.0986 77.4780 5.6790 Depolar (P) -- 0.2094 0.5874 0.4555 Depolar (U) -- 0.3463 0.7401 0.6259 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.19 -0.09 0.16 -0.03 0.07 0.00 -0.01 0.01 2 6 -0.11 0.08 0.05 -0.13 0.02 -0.01 0.00 0.00 -0.01 3 6 -0.10 -0.10 0.10 0.08 0.00 0.03 0.00 0.00 0.00 4 6 0.12 -0.18 -0.09 -0.11 0.02 -0.06 0.00 0.01 0.00 5 1 0.05 0.13 0.03 0.38 -0.04 -0.48 0.00 0.02 -0.03 6 1 0.14 0.28 -0.06 -0.34 -0.10 0.05 -0.02 -0.02 0.00 7 1 0.11 0.03 0.04 -0.30 -0.09 0.20 0.00 0.00 0.00 8 1 0.17 -0.29 -0.03 0.15 -0.04 0.01 0.00 0.02 -0.01 9 1 -0.49 -0.08 0.01 0.10 0.03 -0.13 0.03 0.00 -0.02 10 1 0.02 0.23 0.48 0.31 0.13 0.14 0.06 0.02 0.02 11 6 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.04 12 1 0.08 0.06 0.05 0.05 -0.01 0.03 0.01 0.45 0.13 13 1 -0.09 -0.02 -0.02 0.03 0.00 0.01 -0.16 -0.37 0.30 14 6 0.00 -0.01 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.02 15 1 0.07 -0.04 0.10 -0.18 -0.03 -0.10 -0.23 -0.33 0.18 16 1 -0.13 0.05 -0.04 -0.21 -0.05 -0.09 0.24 0.47 0.21 16 17 18 A A A Frequencies -- 1027.8006 1069.4345 1111.5218 Red. masses -- 1.9380 1.2839 2.7693 Frc consts -- 1.2062 0.8651 2.0158 IR Inten -- 12.9390 144.3926 8.2334 Raman Activ -- 8.7143 26.8981 12.7915 Depolar (P) -- 0.6295 0.7446 0.6519 Depolar (U) -- 0.7726 0.8536 0.7893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.16 0.04 -0.01 -0.02 -0.07 0.17 0.09 2 6 0.07 -0.07 -0.12 -0.07 0.01 -0.01 0.10 -0.03 -0.12 3 6 -0.09 -0.07 0.04 0.00 0.00 -0.03 0.15 0.07 -0.10 4 6 0.04 0.03 -0.11 -0.01 0.00 0.03 -0.10 -0.19 0.08 5 1 0.02 0.28 -0.14 0.04 0.02 -0.07 -0.02 0.21 -0.06 6 1 -0.42 0.13 0.19 0.01 -0.05 -0.03 -0.14 -0.08 -0.01 7 1 -0.05 0.10 0.06 -0.01 -0.07 -0.02 -0.17 -0.43 0.05 8 1 0.31 0.26 -0.14 -0.07 -0.03 0.02 -0.13 -0.03 0.01 9 1 -0.10 -0.17 0.44 0.20 -0.03 0.10 -0.22 0.04 0.13 10 1 0.13 -0.10 -0.24 0.17 0.10 0.17 -0.26 0.05 0.39 11 6 0.01 0.01 0.01 0.03 0.00 0.03 -0.04 0.00 -0.04 12 1 -0.08 0.01 -0.04 0.06 -0.09 0.01 0.34 -0.04 0.17 13 1 0.07 0.02 0.00 -0.05 0.08 -0.07 0.05 -0.04 0.03 14 6 -0.02 0.00 -0.01 -0.11 -0.02 -0.03 0.00 0.00 0.03 15 1 0.21 0.05 0.12 0.53 0.24 0.19 -0.14 0.04 -0.15 16 1 0.04 0.03 0.02 0.62 0.03 0.24 0.20 -0.06 0.08 19 20 21 A A A Frequencies -- 1150.9297 1181.9224 1222.6705 Red. masses -- 1.1426 1.2816 1.0922 Frc consts -- 0.8918 1.0549 0.9620 IR Inten -- 10.5323 9.6383 6.6134 Raman Activ -- 20.9250 220.6661 5.7815 Depolar (P) -- 0.2487 0.2690 0.3178 Depolar (U) -- 0.3984 0.4240 0.4823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.02 0.03 0.00 0.04 -0.01 2 6 0.01 0.00 0.02 0.03 0.00 -0.01 0.01 -0.02 0.02 3 6 -0.04 -0.02 0.04 0.08 0.00 0.03 -0.03 0.02 0.02 4 6 0.01 0.03 -0.02 -0.03 -0.03 -0.02 0.01 -0.05 -0.03 5 1 0.02 -0.04 0.00 0.08 -0.13 -0.04 -0.20 0.40 0.16 6 1 -0.01 0.07 0.03 -0.05 0.06 0.04 -0.11 0.19 0.06 7 1 0.04 0.17 0.01 0.02 0.17 0.04 -0.18 -0.32 0.10 8 1 0.06 0.00 0.00 0.04 -0.10 0.02 -0.12 -0.32 0.06 9 1 -0.03 -0.01 -0.01 -0.13 0.06 -0.16 0.47 0.06 -0.26 10 1 -0.02 -0.06 -0.18 -0.19 -0.05 -0.06 0.24 -0.06 -0.29 11 6 0.00 -0.02 -0.06 0.09 -0.03 0.04 0.02 0.00 0.01 12 1 0.58 -0.05 0.27 -0.48 0.08 -0.25 -0.04 0.01 -0.03 13 1 -0.35 0.04 -0.17 -0.66 0.11 -0.23 -0.08 0.01 -0.02 14 6 -0.02 0.02 0.05 -0.04 0.02 -0.02 0.00 0.00 0.00 15 1 -0.28 0.14 -0.33 -0.04 0.05 -0.05 -0.05 -0.01 -0.03 16 1 0.32 -0.16 0.11 0.08 0.03 0.03 -0.01 -0.02 -0.01 22 23 24 A A A Frequencies -- 1270.8281 1298.7784 1362.3179 Red. masses -- 1.2573 1.2238 1.1618 Frc consts -- 1.1964 1.2162 1.2704 IR Inten -- 70.7078 22.5490 5.0057 Raman Activ -- 13.6733 14.9629 3.0661 Depolar (P) -- 0.7500 0.6911 0.5009 Depolar (U) -- 0.8571 0.8174 0.6674 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.04 0.00 -0.07 0.05 -0.04 0.05 2 6 -0.02 -0.04 0.03 -0.02 -0.02 0.06 0.02 0.02 0.01 3 6 0.06 0.00 -0.06 0.06 -0.03 -0.01 0.00 0.00 -0.02 4 6 -0.06 -0.02 0.06 -0.04 0.04 0.02 -0.05 0.00 -0.05 5 1 0.06 -0.10 0.02 -0.20 0.41 0.14 -0.18 0.56 0.07 6 1 -0.13 0.35 0.11 0.14 -0.20 -0.15 0.08 -0.41 -0.09 7 1 0.19 0.38 -0.07 -0.17 -0.32 0.02 0.13 0.51 -0.03 8 1 -0.19 -0.26 0.12 0.11 0.34 -0.06 -0.11 -0.35 0.07 9 1 -0.32 -0.02 0.09 -0.42 -0.07 0.26 -0.02 -0.01 0.04 10 1 0.40 -0.09 -0.43 0.25 -0.03 -0.19 -0.15 0.02 0.11 11 6 -0.02 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 12 1 0.02 -0.04 0.02 -0.07 0.05 -0.04 0.02 -0.07 0.01 13 1 0.14 -0.06 0.09 -0.19 0.05 -0.09 0.02 0.01 0.00 14 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 15 1 0.06 0.01 0.04 -0.05 -0.01 -0.03 -0.01 -0.04 0.02 16 1 0.01 0.04 0.01 -0.01 -0.02 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 1393.0206 1417.3706 1493.5062 Red. masses -- 1.3762 1.7614 1.4059 Frc consts -- 1.5734 2.0849 1.8476 IR Inten -- 3.0942 26.2668 6.3025 Raman Activ -- 9.0848 136.3926 17.2415 Depolar (P) -- 0.2996 0.1735 0.7147 Depolar (U) -- 0.4610 0.2957 0.8336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.08 0.00 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.03 -0.03 3 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.03 -0.05 -0.02 4 6 0.00 0.00 0.01 -0.01 -0.01 0.02 0.06 0.14 -0.02 5 1 0.02 -0.05 -0.02 0.01 0.01 0.00 -0.06 0.01 0.07 6 1 -0.02 0.07 0.02 -0.06 0.07 0.04 -0.21 0.30 0.15 7 1 0.00 -0.02 0.00 0.07 0.11 -0.04 -0.20 -0.33 0.10 8 1 0.00 0.03 0.00 -0.05 -0.04 0.02 -0.30 -0.52 0.17 9 1 0.02 0.00 0.03 0.06 -0.02 0.09 -0.36 -0.07 0.17 10 1 0.04 0.00 -0.01 0.02 0.03 0.07 -0.22 0.05 0.20 11 6 -0.05 0.06 0.10 0.04 0.15 -0.07 0.00 0.00 0.00 12 1 0.16 -0.29 0.09 -0.11 0.63 -0.02 0.01 -0.01 0.00 13 1 -0.08 0.52 -0.37 0.03 0.27 -0.16 -0.02 0.00 -0.01 14 6 0.05 -0.07 -0.09 -0.02 -0.17 0.09 0.00 0.00 0.00 15 1 -0.22 -0.47 0.17 -0.05 -0.24 0.12 0.00 0.01 -0.01 16 1 0.09 0.34 0.06 0.02 -0.55 0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1507.6459 1573.2124 1607.8220 Red. masses -- 1.3949 1.0708 1.1197 Frc consts -- 1.8681 1.5615 1.7054 IR Inten -- 11.8373 17.6058 9.5513 Raman Activ -- 22.0542 42.3423 16.4497 Depolar (P) -- 0.7393 0.6548 0.5128 Depolar (U) -- 0.8501 0.7914 0.6779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.11 0.07 0.00 -0.03 -0.01 -0.01 -0.01 0.01 2 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 4 6 0.06 0.06 -0.05 0.05 -0.04 -0.01 -0.01 0.00 0.00 5 1 0.19 -0.26 -0.24 0.02 0.11 -0.15 0.02 0.06 -0.11 6 1 0.39 -0.53 -0.20 0.15 0.18 0.06 0.11 0.08 0.03 7 1 -0.13 -0.11 0.13 -0.23 0.26 0.54 0.01 -0.04 -0.05 8 1 -0.24 -0.34 0.05 -0.57 0.33 -0.22 0.06 0.00 0.02 9 1 -0.07 -0.03 0.03 0.00 -0.01 0.03 -0.03 0.00 -0.01 10 1 0.22 -0.06 -0.19 -0.02 0.00 0.01 0.01 0.00 0.00 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.09 -0.02 12 1 0.01 0.05 0.01 -0.01 -0.03 -0.02 0.05 -0.48 -0.19 13 1 0.00 0.03 -0.03 -0.02 -0.02 0.01 -0.23 -0.28 0.30 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 15 1 0.00 -0.03 0.03 0.00 0.00 -0.01 -0.11 -0.32 0.34 16 1 0.02 -0.06 0.00 -0.01 0.00 0.00 0.16 -0.44 -0.09 31 32 33 A A A Frequencies -- 1612.4706 1711.6059 3029.0849 Red. masses -- 1.0813 1.6435 1.0815 Frc consts -- 1.6565 2.8368 5.8465 IR Inten -- 21.8524 19.2228 123.3295 Raman Activ -- 40.7094 70.9474 87.2397 Depolar (P) -- 0.3538 0.0833 0.4656 Depolar (U) -- 0.5227 0.1538 0.6354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.08 0.02 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.09 0.32 -0.55 0.02 -0.02 -0.03 -0.05 -0.02 -0.03 6 1 0.56 0.36 0.13 0.02 -0.01 0.00 0.01 -0.05 0.12 7 1 0.07 -0.09 -0.17 0.02 0.00 -0.03 0.00 0.00 0.00 8 1 0.17 -0.08 0.07 0.01 -0.02 0.02 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.01 -0.01 0.03 0.00 0.06 0.01 10 1 -0.04 -0.02 -0.01 0.03 0.01 0.01 -0.15 0.94 -0.25 11 6 0.00 -0.02 0.00 0.03 0.15 -0.03 0.00 0.00 0.00 12 1 -0.01 0.11 0.04 0.03 -0.38 -0.23 0.00 0.00 0.00 13 1 0.06 0.06 -0.06 -0.24 -0.19 0.28 0.00 -0.01 -0.01 14 6 0.00 0.00 0.00 0.01 -0.17 0.05 0.00 0.00 0.00 15 1 0.02 0.07 -0.06 0.11 0.27 -0.43 0.00 -0.01 -0.01 16 1 -0.04 0.08 0.01 -0.22 0.46 0.17 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3071.6068 3107.4573 3134.4562 Red. masses -- 1.0803 1.0709 1.0659 Frc consts -- 6.0049 6.0925 6.1702 IR Inten -- 101.7612 15.2432 6.6313 Raman Activ -- 186.2538 69.1842 179.2493 Depolar (P) -- 0.5340 0.2936 0.1510 Depolar (U) -- 0.6962 0.4539 0.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.06 -0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 -0.06 0.03 -0.03 -0.02 0.01 -0.01 5 1 -0.01 0.00 0.00 -0.26 -0.09 -0.11 0.78 0.28 0.35 6 1 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.03 0.09 -0.28 7 1 0.15 -0.06 0.11 0.73 -0.27 0.48 0.23 -0.09 0.15 8 1 0.02 -0.06 -0.16 0.00 -0.04 -0.14 -0.01 0.00 0.00 9 1 0.03 0.94 0.20 -0.01 -0.20 -0.04 0.00 -0.05 -0.01 10 1 0.01 -0.06 0.02 0.00 0.00 0.00 -0.02 0.09 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 -0.02 0.00 0.03 0.03 0.00 0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3160.1794 3181.3289 3193.3172 Red. masses -- 1.0872 1.0892 1.0734 Frc consts -- 6.3972 6.4950 6.4491 IR Inten -- 22.3140 43.4236 22.1928 Raman Activ -- 106.5264 131.3291 80.1274 Depolar (P) -- 0.6142 0.3132 0.4372 Depolar (U) -- 0.7610 0.4769 0.6084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 0.02 -0.02 0.06 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.02 0.06 0.00 0.01 0.05 0.00 -0.01 -0.01 5 1 0.19 0.07 0.07 -0.18 -0.07 -0.06 0.01 0.01 0.00 6 1 0.02 -0.20 0.54 -0.03 0.26 -0.69 0.00 -0.03 0.09 7 1 -0.08 0.03 -0.03 -0.12 0.05 -0.06 0.00 0.00 -0.01 8 1 0.12 -0.25 -0.71 0.09 -0.20 -0.53 -0.03 0.06 0.17 9 1 0.00 -0.10 -0.02 0.00 -0.07 -0.02 0.00 0.06 0.02 10 1 0.01 -0.06 0.02 -0.02 0.08 -0.03 0.00 -0.01 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.04 12 1 0.01 0.00 -0.01 0.02 0.01 -0.03 0.09 0.04 -0.16 13 1 -0.01 0.06 0.06 -0.02 0.14 0.14 -0.11 0.67 0.67 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.01 0.01 -0.02 0.00 0.00 0.01 0.03 0.02 -0.06 40 41 42 A A A Frequencies -- 3329.4541 3412.2119 3435.6276 Red. masses -- 1.0581 1.1051 1.1071 Frc consts -- 6.9108 7.5807 7.6994 IR Inten -- 3.7656 3.3856 5.0422 Raman Activ -- 61.6753 73.2216 55.3620 Depolar (P) -- 0.2345 0.6708 0.4017 Depolar (U) -- 0.3799 0.8029 0.5732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.03 -0.01 0.05 0.03 0.01 -0.06 12 1 0.00 0.00 0.00 0.32 0.18 -0.53 -0.37 -0.22 0.61 13 1 0.00 0.04 0.04 0.01 -0.06 -0.05 -0.01 0.11 0.10 14 6 0.00 0.06 -0.04 0.04 -0.02 -0.06 0.03 -0.03 -0.05 15 1 0.28 -0.39 -0.33 -0.29 0.43 0.33 -0.25 0.37 0.29 16 1 -0.26 -0.22 0.73 -0.14 -0.12 0.39 -0.12 -0.11 0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 402.04057 532.66000 805.63962 X 0.99986 -0.00795 -0.01448 Y 0.00787 0.99995 -0.00574 Z 0.01453 0.00562 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21544 0.16261 0.10751 Rotational constants (GHZ): 4.48895 3.38817 2.24013 1 imaginary frequencies ignored. Zero-point vibrational energy 375510.2 (Joules/Mol) 89.74909 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.54 211.67 341.11 367.83 506.86 (Kelvin) 557.41 867.03 963.77 1016.20 1067.75 1198.68 1245.97 1298.03 1372.16 1478.77 1538.68 1599.23 1655.93 1700.52 1759.15 1828.44 1868.65 1960.07 2004.24 2039.28 2148.82 2169.16 2263.50 2313.29 2319.98 2462.62 4358.17 4419.35 4470.93 4509.78 4546.79 4577.22 4594.47 4790.34 4909.41 4943.10 Zero-point correction= 0.143024 (Hartree/Particle) Thermal correction to Energy= 0.149915 Thermal correction to Enthalpy= 0.150860 Thermal correction to Gibbs Free Energy= 0.112294 Sum of electronic and zero-point Energies= -231.248090 Sum of electronic and thermal Energies= -231.241199 Sum of electronic and thermal Enthalpies= -231.240255 Sum of electronic and thermal Free Energies= -231.278820 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.073 24.559 81.167 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.648 Vibrational 92.296 18.598 15.390 Vibration 1 0.596 1.975 4.546 Vibration 2 0.617 1.906 2.709 Vibration 3 0.656 1.784 1.825 Vibration 4 0.666 1.753 1.691 Vibration 5 0.729 1.571 1.156 Vibration 6 0.756 1.497 1.010 Vibration 7 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.222973D-51 -51.651748 -118.932544 Total V=0 0.136369D+15 14.134714 32.546382 Vib (Bot) 0.513072D-64 -64.289822 -148.032785 Vib (Bot) 1 0.360082D+01 0.556401 1.281162 Vib (Bot) 2 0.137938D+01 0.139685 0.321637 Vib (Bot) 3 0.828143D+00 -0.081895 -0.188569 Vib (Bot) 4 0.761363D+00 -0.118408 -0.272645 Vib (Bot) 5 0.522946D+00 -0.281543 -0.648278 Vib (Bot) 6 0.464258D+00 -0.333241 -0.767315 Vib (Bot) 7 0.247118D+00 -0.607095 -1.397888 Vib (V=0) 0.313791D+02 1.496640 3.446141 Vib (V=0) 1 0.413537D+01 0.616514 1.419576 Vib (V=0) 2 0.196721D+01 0.293850 0.676615 Vib (V=0) 3 0.146738D+01 0.166542 0.383478 Vib (V=0) 4 0.141086D+01 0.149485 0.344202 Vib (V=0) 5 0.122351D+01 0.087609 0.201727 Vib (V=0) 6 0.118230D+01 0.072728 0.167463 Vib (V=0) 7 0.105773D+01 0.024377 0.056129 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.148688D+06 5.172277 11.909607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041529 0.000027593 0.000047098 2 6 -0.000020865 -0.000028011 -0.000037264 3 6 -0.000016915 -0.000042826 -0.000094917 4 6 0.000012382 0.000036415 0.000060312 5 1 0.000007212 -0.000024429 -0.000013809 6 1 -0.000008432 -0.000001457 -0.000010310 7 1 0.000004840 0.000036095 0.000005200 8 1 -0.000020238 -0.000005948 -0.000020337 9 1 -0.000015420 -0.000003280 0.000020085 10 1 0.000003513 -0.000002241 -0.000009838 11 6 -0.000006724 0.000009480 0.000017436 12 1 0.000000229 0.000009153 -0.000016802 13 1 0.000005627 -0.000005182 0.000002738 14 6 0.000040035 0.000017317 0.000083197 15 1 -0.000021108 -0.000006891 -0.000007013 16 1 -0.000005664 -0.000015788 -0.000025773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094917 RMS 0.000028409 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051643 RMS 0.000012920 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 --- -0.04267 0.00032 0.00167 0.01005 0.01125 Eigenvalues --- 0.01729 0.02006 0.02525 0.03078 0.03198 Eigenvalues --- 0.04088 0.04392 0.04633 0.04946 0.05178 Eigenvalues --- 0.05710 0.06489 0.07625 0.07756 0.08252 Eigenvalues --- 0.08653 0.09434 0.09825 0.10103 0.11912 Eigenvalues --- 0.13548 0.16095 0.21891 0.26064 0.27748 Eigenvalues --- 0.29222 0.32700 0.33664 0.34473 0.34911 Eigenvalues --- 0.35911 0.36266 0.36367 0.39901 0.40706 Eigenvalues --- 0.41228 0.57034 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.65920 0.48539 -0.23520 0.14249 -0.13947 D31 D40 D35 D33 A19 1 -0.13635 -0.13359 -0.12950 -0.12091 -0.11593 Angle between quadratic step and forces= 75.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047396 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86065 -0.00001 0.00000 -0.00015 -0.00015 2.86051 R2 2.91899 0.00003 0.00000 0.00001 0.00001 2.91900 R3 2.06835 0.00002 0.00000 0.00010 0.00010 2.06844 R4 2.05607 0.00000 0.00000 -0.00001 -0.00001 2.05606 R5 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 R6 4.20542 0.00003 0.00000 0.00077 0.00077 4.20619 R7 2.81818 -0.00005 0.00000 -0.00019 -0.00019 2.81799 R8 2.07651 0.00001 0.00000 0.00001 0.00001 2.07652 R9 3.86948 0.00003 0.00000 -0.00182 -0.00182 3.86765 R10 2.07397 0.00000 0.00000 0.00004 0.00004 2.07401 R11 2.05812 0.00000 0.00000 -0.00001 -0.00001 2.05812 R12 2.01859 0.00001 0.00000 0.00004 0.00004 2.01863 R13 2.05345 0.00000 0.00000 0.00004 0.00004 2.05349 R14 2.56190 0.00002 0.00000 0.00014 0.00014 2.56205 R15 2.02361 -0.00002 0.00000 -0.00003 -0.00003 2.02358 R16 2.02863 0.00000 0.00000 -0.00002 -0.00002 2.02862 A1 1.98516 0.00002 0.00000 -0.00001 -0.00001 1.98516 A2 1.79651 -0.00002 0.00000 -0.00019 -0.00019 1.79632 A3 2.01086 0.00001 0.00000 0.00014 0.00014 2.01100 A4 1.90056 0.00001 0.00000 0.00007 0.00007 1.90063 A5 1.91513 -0.00001 0.00000 0.00007 0.00007 1.91520 A6 1.84345 0.00000 0.00000 -0.00012 -0.00012 1.84333 A7 1.84992 0.00001 0.00000 0.00011 0.00011 1.85003 A8 1.72429 -0.00001 0.00000 -0.00035 -0.00035 1.72394 A9 1.63603 0.00000 0.00000 0.00058 0.00058 1.63662 A10 1.90439 -0.00001 0.00000 -0.00004 -0.00004 1.90435 A11 1.97872 0.00000 0.00000 0.00019 0.00019 1.97892 A12 1.89227 -0.00001 0.00000 -0.00033 -0.00033 1.89195 A13 2.01062 -0.00001 0.00000 -0.00013 -0.00013 2.01050 A14 1.91532 0.00003 0.00000 0.00012 0.00012 1.91543 A15 1.92747 0.00000 0.00000 0.00010 0.00010 1.92757 A16 1.76744 -0.00003 0.00000 -0.00032 -0.00032 1.76711 A17 1.99388 0.00002 0.00000 0.00034 0.00034 1.99422 A18 1.83225 -0.00001 0.00000 -0.00015 -0.00015 1.83210 A19 1.71081 -0.00001 0.00000 0.00042 0.00042 1.71123 A20 1.35289 0.00000 0.00000 0.00029 0.00029 1.35318 A21 1.97437 0.00000 0.00000 0.00007 0.00007 1.97444 A22 2.02211 0.00000 0.00000 -0.00003 -0.00003 2.02207 A23 2.10316 0.00001 0.00000 -0.00007 -0.00007 2.10309 A24 2.08634 0.00000 0.00000 -0.00021 -0.00022 2.08613 A25 1.78687 -0.00001 0.00000 -0.00033 -0.00033 1.78654 A26 1.49119 -0.00001 0.00000 -0.00021 -0.00020 1.49099 A27 1.66458 -0.00001 0.00000 -0.00027 -0.00027 1.66431 A28 2.09860 0.00001 0.00000 0.00014 0.00014 2.09874 A29 2.10686 0.00001 0.00000 0.00011 0.00011 2.10697 A30 2.04537 -0.00001 0.00000 -0.00003 -0.00003 2.04534 D1 2.84693 0.00001 0.00000 0.00015 0.00015 2.84709 D2 1.16293 0.00001 0.00000 -0.00038 -0.00038 1.16255 D3 -1.38299 0.00001 0.00000 0.00012 0.00012 -1.38287 D4 -3.06700 0.00001 0.00000 -0.00041 -0.00041 -3.06741 D5 0.61411 0.00000 0.00000 -0.00007 -0.00007 0.61404 D6 -1.06989 -0.00001 0.00000 -0.00060 -0.00060 -1.07050 D7 -0.17858 0.00000 0.00000 0.00039 0.00039 -0.17819 D8 1.80184 -0.00002 0.00000 -0.00001 -0.00001 1.80183 D9 -2.46963 -0.00002 0.00000 -0.00007 -0.00007 -2.46970 D10 -2.17068 0.00002 0.00000 0.00058 0.00058 -2.17010 D11 -0.19026 -0.00001 0.00000 0.00017 0.00017 -0.19009 D12 1.82146 0.00000 0.00000 0.00011 0.00011 1.82157 D13 2.10262 0.00002 0.00000 0.00064 0.00064 2.10326 D14 -2.20014 0.00000 0.00000 0.00023 0.00023 -2.19991 D15 -0.18843 0.00000 0.00000 0.00018 0.00018 -0.18825 D16 -1.34369 0.00001 0.00000 -0.00038 -0.00038 -1.34406 D17 2.84538 0.00000 0.00000 -0.00046 -0.00046 2.84492 D18 0.80453 0.00001 0.00000 -0.00043 -0.00043 0.80410 D19 3.07500 0.00000 0.00000 -0.00055 -0.00055 3.07445 D20 0.98089 -0.00001 0.00000 -0.00064 -0.00064 0.98025 D21 -1.05996 0.00000 0.00000 -0.00061 -0.00061 -1.06057 D22 -2.92466 0.00001 0.00000 -0.00034 -0.00034 -2.92499 D23 1.29350 0.00000 0.00000 -0.00021 -0.00021 1.29330 D24 -0.66574 0.00002 0.00000 0.00002 0.00002 -0.66572 D25 -0.81395 -0.00001 0.00000 -0.00065 -0.00065 -0.81460 D26 -2.87897 -0.00002 0.00000 -0.00052 -0.00052 -2.87949 D27 1.44497 0.00000 0.00000 -0.00030 -0.00030 1.44467 D28 2.74078 0.00001 0.00000 0.00005 0.00005 2.74083 D29 -1.53826 0.00001 0.00000 -0.00005 -0.00005 -1.53830 D30 0.50436 0.00001 0.00000 -0.00018 -0.00018 0.50418 D31 -1.42488 -0.00001 0.00000 -0.00010 -0.00010 -1.42498 D32 0.57927 -0.00001 0.00000 -0.00020 -0.00020 0.57907 D33 2.62189 -0.00001 0.00000 -0.00033 -0.00033 2.62156 D34 0.44635 0.00000 0.00000 0.00052 0.00052 0.44687 D35 2.05088 -0.00001 0.00000 0.00011 0.00011 2.05099 D36 -1.36879 0.00002 0.00000 0.00103 0.00103 -1.36776 D37 -1.56636 0.00001 0.00000 -0.00007 -0.00007 -1.56644 D38 0.03816 -0.00001 0.00000 -0.00048 -0.00048 0.03769 D39 2.90168 0.00002 0.00000 0.00044 0.00044 2.90212 D40 1.98893 0.00000 0.00000 0.00082 0.00082 1.98975 D41 -2.68973 -0.00001 0.00000 0.00042 0.00042 -2.68931 D42 0.17379 0.00002 0.00000 0.00133 0.00133 0.17512 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001551 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-5.799045D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5447 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,6) 1.088 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1029 -DE/DX = 0.0 ! ! R6 R(2,14) 2.2254 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4913 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0988 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0476 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0682 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0866 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3557 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.7416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 102.9322 -DE/DX = 0.0 ! ! A3 A(2,1,6) 115.2139 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.894 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.7291 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6217 -DE/DX = 0.0 ! ! A7 A(1,2,10) 105.9928 -DE/DX = 0.0 ! ! A8 A(1,2,14) 98.7945 -DE/DX = 0.0 ! ! A9 A(10,2,14) 93.7378 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.1134 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.3725 -DE/DX = 0.0 ! ! A12 A(9,3,11) 108.4193 -DE/DX = 0.0 ! ! A13 A(1,4,3) 115.2003 -DE/DX = 0.0 ! ! A14 A(1,4,7) 109.7396 -DE/DX = 0.0 ! ! A15 A(1,4,8) 110.4358 -DE/DX = 0.0 ! ! A16 A(3,4,7) 101.2667 -DE/DX = 0.0 ! ! A17 A(3,4,8) 114.2408 -DE/DX = 0.0 ! ! A18 A(7,4,8) 104.9803 -DE/DX = 0.0 ! ! A19 A(3,11,12) 98.0221 -DE/DX = 0.0 ! ! A20 A(3,11,13) 77.5147 -DE/DX = 0.0 ! ! A21 A(3,11,14) 113.1232 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.8581 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.5024 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.5385 -DE/DX = 0.0 ! ! A25 A(2,14,11) 102.38 -DE/DX = 0.0 ! ! A26 A(2,14,15) 85.439 -DE/DX = 0.0 ! ! A27 A(2,14,16) 95.3734 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.2411 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.7141 -DE/DX = 0.0 ! ! A30 A(15,14,16) 117.1913 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 163.1173 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 66.6312 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -79.2398 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -175.7259 -DE/DX = 0.0 ! ! D5 D(6,1,2,10) 35.1857 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) -61.3004 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -10.2318 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 103.2378 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -141.4992 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) -124.3708 -DE/DX = 0.0 ! ! D11 D(5,1,4,7) -10.9011 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) 104.3618 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) 120.4714 -DE/DX = 0.0 ! ! D14 D(6,1,4,7) -126.0589 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) -10.796 -DE/DX = 0.0 ! ! D16 D(1,2,14,11) -76.9876 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) 163.0284 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 46.0964 -DE/DX = 0.0 ! ! D19 D(10,2,14,11) 176.1846 -DE/DX = 0.0 ! ! D20 D(10,2,14,15) 56.2007 -DE/DX = 0.0 ! ! D21 D(10,2,14,16) -60.7314 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -167.5705 -DE/DX = 0.0 ! ! D23 D(9,3,4,7) 74.1124 -DE/DX = 0.0 ! ! D24 D(9,3,4,8) -38.1442 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -46.6357 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -164.9528 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 82.7906 -DE/DX = 0.0 ! ! D28 D(4,3,11,12) 157.0351 -DE/DX = 0.0 ! ! D29 D(4,3,11,13) -88.1356 -DE/DX = 0.0 ! ! D30 D(4,3,11,14) 28.8977 -DE/DX = 0.0 ! ! D31 D(9,3,11,12) -81.6396 -DE/DX = 0.0 ! ! D32 D(9,3,11,13) 33.1897 -DE/DX = 0.0 ! ! D33 D(9,3,11,14) 150.223 -DE/DX = 0.0 ! ! D34 D(3,11,14,2) 25.5742 -DE/DX = 0.0 ! ! D35 D(3,11,14,15) 117.5067 -DE/DX = 0.0 ! ! D36 D(3,11,14,16) -78.4258 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -89.746 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 2.1866 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 166.2541 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 113.9571 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -154.1103 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 22:14:11 2014.