Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9508. 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 15-Dec-2015 ****************************************** %chk=H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.98104 0.79419 -0.35391 H -5.03653 0.79438 -0.52954 C -3.28244 1.88803 0.01858 H -3.78549 2.79612 0.27782 C -1.71522 1.80747 0.03261 H -1.3312 2.7736 0.28564 C -3.11821 -0.42651 -0.46907 H -3.69392 -1.29701 -0.70505 C -2.05731 -0.65588 1.55979 H -2.2852 -1.35563 2.33653 H -1.3867 -1.35471 1.10502 C -0.87457 0.24349 1.48875 H -0.07018 -0.30588 1.04597 H -0.52149 0.65844 2.40965 H -2.3332 -0.25489 -1.1756 H -1.50946 1.47684 -0.964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3503 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4993 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5693 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.2963 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.301 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.4875 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.744 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.7268 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 112.5198 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.737 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.5257 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.724 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 108.3108 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 113.9679 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 101.5117 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 109.4891 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 115.4833 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 108.0457 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 111.6961 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 106.1875 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 110.0198 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.189 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 112.3089 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 105.0671 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 127.3781 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 88.8148 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 105.3204 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 90.8537 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 126.8267 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 82.8913 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 98.6843 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 111.2535 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 113.7296 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 107.883 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 117.1117 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.8905 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 7.824 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.8581 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -171.0957 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 10.2222 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -2.4688 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -123.8386 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 122.9666 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 176.4511 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 55.0814 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -58.1135 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 176.2428 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -61.6369 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) 54.2443 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -2.4395 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 119.6808 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) -124.438 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 24.2038 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) 137.3271 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) -100.5975 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 145.6733 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -101.2034 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 20.872 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) -87.7918 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 25.3315 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 147.4069 calculate D2E/DX2 analytically ! ! D26 D(1,7,9,10) 104.021 calculate D2E/DX2 analytically ! ! D27 D(1,7,9,11) -165.81 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,12) -83.5112 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -17.6734 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 72.4956 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 154.7944 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) -139.4074 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) -49.2384 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) 33.0604 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) 28.7708 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) -86.989 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) 151.1515 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) -158.7065 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 85.5337 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) -36.3258 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 115.5733 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -0.1864 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -122.046 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 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 -3.981042 0.794185 -0.353912 2 1 0 -5.036530 0.794383 -0.529537 3 6 0 -3.282437 1.888033 0.018577 4 1 0 -3.785491 2.796124 0.277820 5 6 0 -1.715221 1.807474 0.032614 6 1 0 -1.331205 2.773604 0.285644 7 6 0 -3.118215 -0.426512 -0.469066 8 1 0 -3.693923 -1.297012 -0.705053 9 6 0 -2.057315 -0.655881 1.559793 10 1 0 -2.285202 -1.355630 2.336529 11 1 0 -1.386701 -1.354709 1.105021 12 6 0 -0.874566 0.243486 1.488751 13 1 0 -0.070177 -0.305882 1.045973 14 1 0 -0.521495 0.658444 2.409648 15 1 0 -2.333197 -0.254891 -1.175603 16 1 0 -1.509462 1.476844 -0.964004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.350296 2.138537 0.000000 4 H 2.108337 2.494773 1.070000 0.000000 5 C 2.511992 3.517594 1.569348 2.307287 0.000000 6 H 3.368793 4.279168 2.159368 2.454402 1.070000 7 C 1.499277 2.274681 2.371050 3.374682 2.685287 8 H 2.139823 2.491452 3.292031 4.210485 3.754630 9 C 3.076635 3.917179 3.216795 4.067725 2.918463 10 H 3.838757 4.517377 4.109590 4.870956 3.954508 11 H 3.671081 4.540003 3.910185 4.864963 3.355202 12 C 3.653611 4.658210 3.265546 4.056575 2.296322 13 H 4.297056 5.325174 4.023360 4.900618 2.863449 14 H 4.429916 5.389140 3.853818 4.446126 2.897507 15 H 2.119228 2.970924 2.630445 3.678354 2.468811 16 H 2.635706 3.618664 2.068328 2.909112 1.070000 6 7 8 9 10 6 H 0.000000 7 C 3.742156 0.000000 8 H 4.809764 1.070000 0.000000 9 C 3.729888 2.300954 2.866891 0.000000 10 H 4.708165 3.070592 3.352485 1.070000 0.000000 11 H 4.209207 2.517427 2.933082 1.070000 1.524440 12 C 2.838570 3.052197 3.890332 1.487550 2.294732 13 H 3.413433 3.405940 4.144872 2.082121 2.770170 14 H 3.104984 4.025802 4.856899 2.192817 2.678153 15 H 3.508705 1.070000 1.777360 2.778362 3.680897 16 H 1.809691 2.540829 3.540226 3.349360 4.417941 11 12 13 14 15 11 H 0.000000 12 C 1.721557 0.000000 13 H 1.684269 1.070000 0.000000 14 H 2.550180 1.070000 1.730093 0.000000 15 H 2.703091 3.078111 3.171633 4.119523 0.000000 16 H 3.509078 2.817849 3.047895 3.609347 1.929306 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 1.611099 -0.568831 -0.253940 2 1 0 2.459374 -1.075436 -0.664648 3 6 0 1.365479 0.747160 -0.430394 4 1 0 1.958316 1.328440 -1.105344 5 6 0 0.211545 1.412081 0.399770 6 1 0 0.202871 2.460031 0.183843 7 6 0 0.549943 -1.246999 0.559613 8 1 0 0.725274 -2.299475 0.639944 9 6 0 -1.445706 -0.814895 -0.501076 10 1 0 -2.017463 -1.485701 -1.107717 11 1 0 -1.958865 -1.146474 0.377345 12 6 0 -1.866169 0.526993 -0.015944 13 1 0 -2.418102 0.390576 0.890512 14 1 0 -2.462283 1.120004 -0.677673 15 1 0 0.464339 -0.775311 1.516212 16 1 0 0.489403 1.150289 1.399350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7472669 2.8687976 2.0952287 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1260922151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.390439550 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0110 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-01 1.69D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.48D-02 5.63D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-04 1.81D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-10 1.87D-06. 26 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-14 4.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 251 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20431 -10.20396 -10.19613 -10.18454 -10.18339 Alpha occ. eigenvalues -- -10.18271 -0.79483 -0.75413 -0.68632 -0.63190 Alpha occ. eigenvalues -- -0.57936 -0.51497 -0.48376 -0.44238 -0.41754 Alpha occ. eigenvalues -- -0.40101 -0.38453 -0.36042 -0.33347 -0.32028 Alpha occ. eigenvalues -- -0.28921 -0.22929 -0.22050 Alpha virt. eigenvalues -- -0.03727 -0.01579 0.07381 0.10180 0.12157 Alpha virt. eigenvalues -- 0.13252 0.15399 0.16688 0.17404 0.19284 Alpha virt. eigenvalues -- 0.20843 0.21943 0.24776 0.25952 0.28442 Alpha virt. eigenvalues -- 0.33854 0.37099 0.48382 0.49620 0.52780 Alpha virt. eigenvalues -- 0.55526 0.57991 0.58494 0.61286 0.62113 Alpha virt. eigenvalues -- 0.63962 0.65986 0.68227 0.69196 0.74009 Alpha virt. eigenvalues -- 0.76718 0.79107 0.82993 0.86779 0.87201 Alpha virt. eigenvalues -- 0.88974 0.90328 0.91475 0.92740 0.94742 Alpha virt. eigenvalues -- 0.96087 0.97572 0.97980 1.00654 1.03792 Alpha virt. eigenvalues -- 1.05802 1.13550 1.16970 1.27645 1.33892 Alpha virt. eigenvalues -- 1.44707 1.47600 1.48264 1.54273 1.62473 Alpha virt. eigenvalues -- 1.70652 1.73787 1.80435 1.81281 1.83438 Alpha virt. eigenvalues -- 1.94102 1.99167 2.00039 2.04731 2.07495 Alpha virt. eigenvalues -- 2.09554 2.10781 2.14127 2.17251 2.22817 Alpha virt. eigenvalues -- 2.26398 2.33182 2.37868 2.41298 2.46758 Alpha virt. eigenvalues -- 2.49271 2.53904 2.59746 2.64561 2.80385 Alpha virt. eigenvalues -- 2.89236 4.09292 4.18970 4.20602 4.29973 Alpha virt. eigenvalues -- 4.40789 4.53117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858780 0.370377 0.616210 -0.050529 -0.045389 0.006020 2 H 0.370377 0.592509 -0.047763 -0.007300 0.005459 -0.000115 3 C 0.616210 -0.047763 4.925712 0.368438 0.428489 -0.035782 4 H -0.050529 -0.007300 0.368438 0.595743 -0.046508 -0.003965 5 C -0.045389 0.005459 0.428489 -0.046508 5.114506 0.358720 6 H 0.006020 -0.000115 -0.035782 -0.003965 0.358720 0.580532 7 C 0.447102 -0.051388 -0.054489 0.006656 -0.037200 0.001072 8 H -0.037832 -0.004590 0.007482 -0.000198 0.001178 -0.000044 9 C -0.005014 0.001127 -0.022520 -0.000181 -0.022050 0.000926 10 H -0.000352 -0.000010 0.000437 0.000002 0.001275 -0.000018 11 H 0.000279 -0.000011 0.000628 0.000006 0.004514 -0.000078 12 C -0.006903 -0.000072 -0.003175 0.000755 0.191294 -0.008910 13 H 0.000162 0.000003 0.000005 -0.000012 -0.008755 0.000380 14 H 0.000104 0.000003 -0.000542 0.000008 -0.003756 -0.000042 15 H -0.034598 0.004918 -0.019019 -0.000064 0.006060 0.000137 16 H -0.016685 -0.000325 -0.040822 0.005291 0.366959 -0.037218 7 8 9 10 11 12 1 C 0.447102 -0.037832 -0.005014 -0.000352 0.000279 -0.006903 2 H -0.051388 -0.004590 0.001127 -0.000010 -0.000011 -0.000072 3 C -0.054489 0.007482 -0.022520 0.000437 0.000628 -0.003175 4 H 0.006656 -0.000198 -0.000181 0.000002 0.000006 0.000755 5 C -0.037200 0.001178 -0.022050 0.001275 0.004514 0.191294 6 H 0.001072 -0.000044 0.000926 -0.000018 -0.000078 -0.008910 7 C 5.087590 0.354973 0.208552 -0.008963 -0.010141 -0.009864 8 H 0.354973 0.589128 -0.008526 0.000378 0.000278 0.000612 9 C 0.208552 -0.008526 5.138868 0.374624 0.344750 0.394819 10 H -0.008963 0.000378 0.374624 0.576012 -0.067750 -0.035861 11 H -0.010141 0.000278 0.344750 -0.067750 0.719116 -0.100656 12 C -0.009864 0.000612 0.394819 -0.035861 -0.100656 5.148300 13 H 0.001795 -0.000058 -0.063249 0.008148 -0.045574 0.407989 14 H 0.000999 -0.000018 -0.038857 -0.005387 0.013833 0.359352 15 H 0.367748 -0.041177 -0.011398 0.000427 -0.001391 -0.003336 16 H 0.001504 0.000016 -0.002123 -0.000023 -0.000016 -0.007834 13 14 15 16 1 C 0.000162 0.000104 -0.034598 -0.016685 2 H 0.000003 0.000003 0.004918 -0.000325 3 C 0.000005 -0.000542 -0.019019 -0.040822 4 H -0.000012 0.000008 -0.000064 0.005291 5 C -0.008755 -0.003756 0.006060 0.366959 6 H 0.000380 -0.000042 0.000137 -0.037218 7 C 0.001795 0.000999 0.367748 0.001504 8 H -0.000058 -0.000018 -0.041177 0.000016 9 C -0.063249 -0.038857 -0.011398 -0.002123 10 H 0.008148 -0.005387 0.000427 -0.000023 11 H -0.045574 0.013833 -0.001391 -0.000016 12 C 0.407989 0.359352 -0.003336 -0.007834 13 H 0.605148 -0.058192 0.000675 -0.000682 14 H -0.058192 0.586125 -0.000027 0.000220 15 H 0.000675 -0.000027 0.565381 0.003699 16 H -0.000682 0.000220 0.003699 0.571472 Mulliken charges: 1 1 C -0.101732 2 H 0.137180 3 C -0.123288 4 H 0.131858 5 C -0.314796 6 H 0.138386 7 C -0.305946 8 H 0.138397 9 C -0.289749 10 H 0.157060 11 H 0.142213 12 C -0.326508 13 H 0.152218 14 H 0.146178 15 H 0.161964 16 H 0.156566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035448 3 C 0.008570 5 C -0.019843 7 C -0.005586 9 C 0.009523 12 C -0.028112 APT charges: 1 1 C -0.407247 2 H 0.574436 3 C -0.521954 4 H 0.530325 5 C -0.993352 6 H 0.506387 7 C -0.972496 8 H 0.515342 9 C -1.072111 10 H 0.618439 11 H 0.417205 12 C -0.980466 13 H 0.503268 14 H 0.557795 15 H 0.366934 16 H 0.357494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.167189 3 C 0.008371 5 C -0.129471 7 C -0.090220 9 C -0.036467 12 C 0.080598 Electronic spatial extent (au): = 657.4329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0186 Y= -0.3247 Z= 0.5372 Tot= 0.6280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2701 YY= -37.5662 ZZ= -38.2425 XY= 0.3544 XZ= -0.6151 YZ= -0.7870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4228 YY= -0.8732 ZZ= -1.5496 XY= 0.3544 XZ= -0.6151 YZ= -0.7870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5205 YYY= -0.5936 ZZZ= 3.4420 XYY= 2.8097 XXY= -3.9330 XXZ= -4.2755 XZZ= 0.6809 YZZ= 0.1855 YYZ= -1.7659 XYZ= -0.9045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.5246 YYYY= -290.8427 ZZZZ= -108.3327 XXXY= -1.4343 XXXZ= -9.1561 YYYX= 0.8862 YYYZ= -2.7817 ZZZX= 0.0647 ZZZY= -1.6664 XXYY= -126.0226 XXZZ= -96.4247 YYZZ= -68.5604 XXYZ= 0.0131 YYXZ= 1.7347 ZZXY= 2.2231 N-N= 2.181260922151D+02 E-N=-9.778719808383D+02 KE= 2.318410633224D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 172.118 -1.330 122.436 7.684 -3.720 78.967 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 0.045970447 -0.024957106 0.005129552 2 1 -0.012923115 -0.004289504 0.005962256 3 6 0.054488735 -0.006367779 0.000898034 4 1 -0.001655326 0.013443412 0.005802696 5 6 -0.058495903 0.000931407 0.031991968 6 1 0.014396174 0.008540541 0.002606781 7 6 -0.042904347 0.018928654 0.034893250 8 1 -0.001758371 -0.017947470 0.001985691 9 6 0.045934432 -0.020922436 -0.074123774 10 1 -0.034897491 0.016165138 0.026726184 11 1 -0.019766438 -0.040486165 -0.026232107 12 6 -0.048328817 0.034452220 -0.005714477 13 1 0.016372144 0.015024188 -0.020771777 14 1 -0.002286258 0.024565150 0.010336413 15 1 0.021658674 -0.007099957 0.005339347 16 1 0.024195458 -0.009980292 -0.004830037 ------------------------------------------------------------------- Cartesian Forces: Max 0.074123774 RMS 0.026651947 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053518991 RMS 0.016739414 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04769 -0.01623 -0.00076 0.00345 0.00990 Eigenvalues --- 0.01272 0.01452 0.01881 0.02253 0.02667 Eigenvalues --- 0.03132 0.03460 0.03866 0.04349 0.04410 Eigenvalues --- 0.04681 0.04892 0.05659 0.05858 0.06189 Eigenvalues --- 0.07295 0.07829 0.09449 0.10481 0.10793 Eigenvalues --- 0.11266 0.15783 0.17151 0.21308 0.26499 Eigenvalues --- 0.36232 0.38045 0.38905 0.39491 0.39612 Eigenvalues --- 0.39662 0.39719 0.39765 0.39775 0.39833 Eigenvalues --- 0.40461 0.57834 Eigenvectors required to have negative eigenvalues: R10 R7 R5 R14 D43 1 0.66396 0.63195 -0.13230 -0.11565 -0.10874 D16 D7 R3 D13 A20 1 -0.10626 0.09163 -0.09152 -0.08830 -0.08307 RFO step: Lambda0=2.520715388D-02 Lambda=-1.04738132D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.04473253 RMS(Int)= 0.00149861 Iteration 2 RMS(Cart)= 0.00135391 RMS(Int)= 0.00077001 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00077001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01177 0.00000 0.00753 0.00753 2.02954 R2 2.55169 0.02186 0.00000 0.01894 0.01927 2.57096 R3 2.83322 -0.02831 0.00000 -0.05584 -0.05504 2.77819 R4 2.02201 0.01359 0.00000 0.00791 0.00791 2.02992 R5 2.96564 -0.04544 0.00000 -0.08043 -0.08090 2.88473 R6 2.02201 0.01349 0.00000 0.00779 0.00779 2.02979 R7 4.33942 -0.04559 0.00000 -0.06609 -0.06658 4.27283 R8 2.02201 0.01224 0.00000 0.00807 0.00807 2.03008 R9 2.02201 0.01511 0.00000 0.00718 0.00718 2.02918 R10 4.34817 -0.05352 0.00000 0.20313 0.20325 4.55142 R11 2.02201 0.01123 0.00000 0.00681 0.00681 2.02881 R12 2.02201 0.01626 0.00000 0.00948 0.00948 2.03149 R13 2.02201 0.02520 0.00000 0.01301 0.01301 2.03502 R14 2.81106 0.02613 0.00000 -0.03285 -0.03290 2.77816 R15 2.02201 0.01319 0.00000 0.00650 0.00650 2.02851 R16 2.02201 0.01767 0.00000 0.00870 0.00870 2.03070 A1 2.15974 -0.00800 0.00000 -0.01578 -0.01635 2.14339 A2 2.15944 -0.01312 0.00000 -0.01423 -0.01482 2.14462 A3 1.96384 0.02104 0.00000 0.02989 0.03103 1.99487 A4 2.10726 -0.00278 0.00000 -0.01254 -0.01250 2.09476 A5 2.06866 0.01680 0.00000 0.02260 0.02239 2.09105 A6 2.10703 -0.01392 0.00000 -0.00971 -0.00967 2.09736 A7 1.89038 0.00881 0.00000 0.01308 0.01320 1.90358 A8 1.98911 -0.02235 0.00000 -0.00303 -0.00265 1.98646 A9 1.77171 0.02495 0.00000 0.04307 0.04262 1.81434 A10 1.91095 0.00629 0.00000 -0.00978 -0.00994 1.90101 A11 2.01556 -0.00292 0.00000 0.00070 -0.00037 2.01520 A12 1.88575 -0.01523 0.00000 -0.04080 -0.04105 1.84470 A13 1.94946 0.01755 0.00000 0.02994 0.02915 1.97861 A14 1.85332 -0.02206 0.00000 -0.04323 -0.04328 1.81004 A15 1.92021 0.00998 0.00000 0.03463 0.03270 1.95290 A16 1.94061 0.00083 0.00000 0.00844 0.00881 1.94943 A17 1.96016 -0.00079 0.00000 0.01734 0.01617 1.97633 A18 1.83377 -0.00818 0.00000 -0.05506 -0.05448 1.77929 A19 2.22317 -0.01557 0.00000 0.04435 0.04272 2.26589 A20 1.55011 -0.01748 0.00000 -0.03626 -0.03507 1.51504 A21 1.83819 0.01047 0.00000 -0.02257 -0.02337 1.81482 A22 1.58570 0.00032 0.00000 0.03386 0.03471 1.62040 A23 2.21354 0.00843 0.00000 -0.00983 -0.01170 2.20184 A24 1.44673 0.04387 0.00000 0.08379 0.08403 1.53076 A25 1.72237 0.01313 0.00000 0.04545 0.04593 1.76829 A26 1.94174 -0.01027 0.00000 -0.04402 -0.04553 1.89621 A27 1.98496 -0.01848 0.00000 -0.04482 -0.04491 1.94004 A28 1.88291 0.00902 0.00000 0.01161 0.01271 1.89562 A29 2.04399 0.00010 0.00000 0.00811 0.00835 2.05234 A30 1.88304 0.00670 0.00000 0.02206 0.02037 1.90341 D1 0.13655 0.00131 0.00000 -0.01176 -0.01157 0.12498 D2 -2.98204 -0.00370 0.00000 -0.02881 -0.02836 -3.01040 D3 -2.98618 0.00587 0.00000 -0.00464 -0.00435 -2.99054 D4 0.17841 0.00086 0.00000 -0.02169 -0.02114 0.15727 D5 -0.04309 -0.00336 0.00000 -0.01109 -0.01166 -0.05475 D6 -2.16139 -0.00041 0.00000 -0.01106 -0.01084 -2.17223 D7 2.14617 0.01589 0.00000 0.05922 0.06018 2.20636 D8 3.07965 -0.00785 0.00000 -0.01823 -0.01891 3.06075 D9 0.96135 -0.00491 0.00000 -0.01820 -0.01809 0.94326 D10 -1.01427 0.01139 0.00000 0.05208 0.05294 -0.96133 D11 3.07602 0.01117 0.00000 0.00131 0.00136 3.07738 D12 -1.07577 0.01073 0.00000 -0.00368 -0.00353 -1.07929 D13 0.94674 -0.00233 0.00000 -0.02763 -0.02803 0.91871 D14 -0.04258 0.00601 0.00000 -0.01569 -0.01542 -0.05800 D15 2.08882 0.00557 0.00000 -0.02068 -0.02031 2.06852 D16 -2.17185 -0.00749 0.00000 -0.04463 -0.04481 -2.21666 D17 0.42244 0.00026 0.00000 -0.00556 -0.00614 0.41629 D18 2.39681 0.01339 0.00000 0.01505 0.01385 2.41066 D19 -1.75576 0.00081 0.00000 -0.02239 -0.02227 -1.77803 D20 2.54248 0.00093 0.00000 0.00205 0.00176 2.54423 D21 -1.76633 0.01406 0.00000 0.02266 0.02175 -1.74458 D22 0.36429 0.00148 0.00000 -0.01479 -0.01438 0.34991 D23 -1.53226 -0.00891 0.00000 -0.03141 -0.03137 -1.56363 D24 0.44212 0.00422 0.00000 -0.01081 -0.01138 0.43074 D25 2.57274 -0.00836 0.00000 -0.04825 -0.04750 2.52523 D26 1.81551 0.00313 0.00000 -0.03683 -0.03893 1.77658 D27 -2.89393 -0.00953 0.00000 -0.02273 -0.02375 -2.91768 D28 -1.45755 0.03054 0.00000 0.05547 0.05542 -1.40212 D29 -0.30846 -0.00475 0.00000 -0.05079 -0.05191 -0.36037 D30 1.26529 -0.01740 0.00000 -0.03669 -0.03673 1.22855 D31 2.70167 0.02267 0.00000 0.04150 0.04244 2.74411 D32 -2.43312 0.00084 0.00000 -0.04217 -0.04274 -2.47585 D33 -0.85937 -0.01182 0.00000 -0.02807 -0.02756 -0.88693 D34 0.57701 0.02825 0.00000 0.05012 0.05162 0.62863 D35 0.50214 0.00190 0.00000 -0.01135 -0.01149 0.49066 D36 -1.51824 0.00460 0.00000 0.01366 0.01409 -1.50415 D37 2.63809 -0.01158 0.00000 -0.03051 -0.02995 2.60814 D38 -2.76995 0.02672 0.00000 0.08568 0.08372 -2.68623 D39 1.49285 0.02942 0.00000 0.11069 0.10930 1.60215 D40 -0.63401 0.01324 0.00000 0.06652 0.06526 -0.56875 D41 2.01714 -0.00551 0.00000 -0.02255 -0.02318 1.99396 D42 -0.00325 -0.00281 0.00000 0.00246 0.00240 -0.00085 D43 -2.13010 -0.01900 0.00000 -0.04171 -0.04164 -2.17174 Item Value Threshold Converged? Maximum Force 0.053519 0.000450 NO RMS Force 0.016739 0.000300 NO Maximum Displacement 0.139980 0.001800 NO RMS Displacement 0.045048 0.001200 NO Predicted change in Energy=-2.464344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.962893 0.782855 -0.365912 2 1 0 -5.026011 0.808509 -0.516131 3 6 0 -3.247265 1.871687 0.025576 4 1 0 -3.754884 2.774989 0.308850 5 6 0 -1.722315 1.807745 0.052962 6 1 0 -1.335451 2.772669 0.323139 7 6 0 -3.162678 -0.439188 -0.532096 8 1 0 -3.752337 -1.306101 -0.764059 9 6 0 -2.030584 -0.671854 1.580993 10 1 0 -2.247547 -1.320190 2.410603 11 1 0 -1.409723 -1.407938 1.098920 12 6 0 -0.898857 0.261291 1.482265 13 1 0 -0.079236 -0.243307 1.007000 14 1 0 -0.550367 0.718785 2.390022 15 1 0 -2.342265 -0.291559 -1.208668 16 1 0 -1.459765 1.463670 -0.930268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073984 0.000000 3 C 1.360493 2.141899 0.000000 4 H 2.113568 2.482619 1.074187 0.000000 5 C 2.499209 3.498106 1.526535 2.265475 0.000000 6 H 3.367135 4.264097 2.134325 2.419476 1.074121 7 C 1.470154 2.242546 2.378717 3.374735 2.732334 8 H 2.136959 2.480985 3.313149 4.219767 3.805858 9 C 3.104905 3.944867 3.220129 4.058606 2.928877 10 H 3.882557 4.562564 4.108025 4.843545 3.952002 11 H 3.669331 4.538564 3.909548 4.860131 3.395933 12 C 3.616090 4.618055 3.198490 3.981517 2.261087 13 H 4.245078 5.281744 3.933547 4.807068 2.795838 14 H 4.386868 5.337149 3.767366 4.339145 2.832162 15 H 2.119207 2.981987 2.649908 3.701631 2.526485 16 H 2.654743 3.649501 2.067673 2.919340 1.074273 6 7 8 9 10 6 H 0.000000 7 C 3.792916 0.000000 8 H 4.864124 1.073798 0.000000 9 C 3.732311 2.408508 2.977578 0.000000 10 H 4.684114 3.205168 3.513271 1.075019 0.000000 11 H 4.252626 2.582932 2.994813 1.076886 1.558898 12 C 2.800216 3.110178 3.955381 1.470140 2.276370 13 H 3.337941 3.451782 4.214007 2.078672 2.798455 14 H 3.017748 4.087033 4.929605 2.186195 2.652973 15 H 3.570658 1.073602 1.793119 2.832662 3.763798 16 H 1.816580 2.584439 3.599325 3.345554 4.419491 11 12 13 14 15 11 H 0.000000 12 C 1.787250 0.000000 13 H 1.770596 1.073440 0.000000 14 H 2.632183 1.074601 1.749381 0.000000 15 H 2.727801 3.103255 3.167461 4.145149 0.000000 16 H 3.516567 2.753298 2.927906 3.522241 1.984223 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 1.610001 -0.522545 -0.271067 2 1 0 2.464976 -0.978371 -0.734405 3 6 0 1.304294 0.794509 -0.422242 4 1 0 1.859794 1.399104 -1.114890 5 6 0 0.176038 1.410961 0.400763 6 1 0 0.125867 2.463837 0.194195 7 6 0 0.651951 -1.275377 0.551573 8 1 0 0.863371 -2.327206 0.596306 9 6 0 -1.470390 -0.837779 -0.499659 10 1 0 -2.052631 -1.455878 -1.158914 11 1 0 -1.925339 -1.256664 0.381954 12 6 0 -1.850587 0.489097 0.006465 13 1 0 -2.359520 0.365434 0.943464 14 1 0 -2.443365 1.115295 -0.634830 15 1 0 0.517195 -0.828942 1.518608 16 1 0 0.421816 1.150199 1.413511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6749377 2.8830151 2.0917041 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1014940199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.008169 -0.006904 -0.012960 Ang= -1.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.415025221 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0110 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 0.037669895 -0.020550095 0.002052687 2 1 -0.010377486 -0.003767043 0.007449810 3 6 0.044866539 -0.003291098 -0.001165253 4 1 -0.001501834 0.009692307 0.006219028 5 6 -0.050762456 0.000906894 0.025538269 6 1 0.013170867 0.005732727 0.001965652 7 6 -0.038089301 0.018963306 0.024513293 8 1 -0.000852922 -0.014232617 0.001837364 9 6 0.053762698 -0.028086418 -0.061932600 10 1 -0.033292180 0.019733263 0.022873950 11 1 -0.020280346 -0.031000769 -0.021888028 12 6 -0.043592945 0.026725362 -0.002372409 13 1 0.011707244 0.014534277 -0.018378398 14 1 -0.003631150 0.021583038 0.006422869 15 1 0.019364477 -0.007268824 0.008033360 16 1 0.021838898 -0.009674310 -0.001169595 ------------------------------------------------------------------- Cartesian Forces: Max 0.061932600 RMS 0.023504946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042879080 RMS 0.014091382 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.04932 -0.01500 -0.00062 0.00392 0.00993 Eigenvalues --- 0.01269 0.01452 0.01888 0.02251 0.02666 Eigenvalues --- 0.03146 0.03465 0.03861 0.04345 0.04406 Eigenvalues --- 0.04684 0.04897 0.05650 0.05839 0.06179 Eigenvalues --- 0.07259 0.07826 0.09449 0.10475 0.10783 Eigenvalues --- 0.11257 0.15841 0.17129 0.21307 0.26489 Eigenvalues --- 0.36233 0.38034 0.38904 0.39491 0.39611 Eigenvalues --- 0.39661 0.39718 0.39765 0.39775 0.39827 Eigenvalues --- 0.40456 0.57809 Eigenvectors required to have negative eigenvalues: R10 R7 R5 R14 D16 1 -0.67251 -0.61897 0.12563 0.11724 0.10873 D43 D7 R3 D13 D10 1 0.10855 -0.09728 0.09114 0.09104 -0.08880 RFO step: Lambda0=1.669871146D-02 Lambda=-8.84191160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.04636680 RMS(Int)= 0.00152200 Iteration 2 RMS(Cart)= 0.00133023 RMS(Int)= 0.00080357 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00080357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02954 0.00914 0.00000 0.00645 0.00645 2.03599 R2 2.57096 0.01745 0.00000 0.01747 0.01773 2.58869 R3 2.77819 -0.02220 0.00000 -0.04761 -0.04684 2.73135 R4 2.02992 0.01050 0.00000 0.00651 0.00651 2.03643 R5 2.88473 -0.03761 0.00000 -0.06506 -0.06556 2.81917 R6 2.02979 0.01039 0.00000 0.00652 0.00652 2.03631 R7 4.27283 -0.04034 0.00000 -0.09967 -0.10010 4.17273 R8 2.03008 0.00951 0.00000 0.00668 0.00668 2.03676 R9 2.02918 0.01156 0.00000 0.00573 0.00573 2.03491 R10 4.55142 -0.04288 0.00000 0.19829 0.19839 4.74981 R11 2.02881 0.00874 0.00000 0.00545 0.00545 2.03427 R12 2.03149 0.01247 0.00000 0.00770 0.00770 2.03920 R13 2.03502 0.01930 0.00000 0.00983 0.00983 2.04485 R14 2.77816 0.01768 0.00000 -0.03211 -0.03211 2.74605 R15 2.02851 0.01024 0.00000 0.00567 0.00567 2.03418 R16 2.03070 0.01344 0.00000 0.00688 0.00688 2.03758 A1 2.14339 -0.00710 0.00000 -0.01591 -0.01643 2.12696 A2 2.14462 -0.01088 0.00000 -0.01356 -0.01410 2.13052 A3 1.99487 0.01789 0.00000 0.02928 0.03031 2.02517 A4 2.09476 -0.00250 0.00000 -0.01083 -0.01075 2.08401 A5 2.09105 0.01325 0.00000 0.01879 0.01849 2.10954 A6 2.09736 -0.01072 0.00000 -0.00787 -0.00778 2.08958 A7 1.90358 0.00787 0.00000 0.01273 0.01284 1.91642 A8 1.98646 -0.01784 0.00000 0.00224 0.00266 1.98912 A9 1.81434 0.02160 0.00000 0.04044 0.04005 1.85438 A10 1.90101 0.00437 0.00000 -0.01281 -0.01296 1.88805 A11 2.01520 -0.00274 0.00000 -0.00114 -0.00223 2.01297 A12 1.84470 -0.01443 0.00000 -0.04072 -0.04107 1.80363 A13 1.97861 0.01409 0.00000 0.02676 0.02593 2.00454 A14 1.81004 -0.01746 0.00000 -0.04179 -0.04186 1.76818 A15 1.95290 0.00800 0.00000 0.03129 0.02938 1.98228 A16 1.94943 0.00045 0.00000 0.01065 0.01106 1.96049 A17 1.97633 -0.00066 0.00000 0.01550 0.01443 1.99076 A18 1.77929 -0.00844 0.00000 -0.05620 -0.05560 1.72369 A19 2.26589 -0.01260 0.00000 0.04388 0.04189 2.30778 A20 1.51504 -0.01443 0.00000 -0.03222 -0.03076 1.48429 A21 1.81482 0.00806 0.00000 -0.02897 -0.02977 1.78505 A22 1.62040 0.00202 0.00000 0.03697 0.03725 1.65766 A23 2.20184 0.00541 0.00000 -0.01160 -0.01314 2.18871 A24 1.53076 0.03737 0.00000 0.07987 0.07990 1.61066 A25 1.76829 0.01191 0.00000 0.05120 0.05179 1.82009 A26 1.89621 -0.01076 0.00000 -0.04966 -0.05128 1.84493 A27 1.94004 -0.01645 0.00000 -0.04562 -0.04580 1.89424 A28 1.89562 0.00825 0.00000 0.01274 0.01392 1.90955 A29 2.05234 0.00079 0.00000 0.00769 0.00795 2.06029 A30 1.90341 0.00533 0.00000 0.01900 0.01710 1.92052 D1 0.12498 0.00100 0.00000 -0.01294 -0.01276 0.11222 D2 -3.01040 -0.00382 0.00000 -0.03074 -0.03036 -3.04076 D3 -2.99054 0.00500 0.00000 -0.00495 -0.00461 -2.99514 D4 0.15727 0.00019 0.00000 -0.02275 -0.02221 0.13506 D5 -0.05475 -0.00284 0.00000 -0.01067 -0.01116 -0.06591 D6 -2.17223 0.00031 0.00000 -0.01100 -0.01084 -2.18308 D7 2.20636 0.01573 0.00000 0.06243 0.06332 2.26967 D8 3.06075 -0.00679 0.00000 -0.01871 -0.01937 3.04138 D9 0.94326 -0.00363 0.00000 -0.01903 -0.01905 0.92421 D10 -0.96133 0.01179 0.00000 0.05440 0.05511 -0.90622 D11 3.07738 0.00989 0.00000 0.00272 0.00278 3.08016 D12 -1.07929 0.00914 0.00000 -0.00289 -0.00266 -1.08195 D13 0.91871 -0.00358 0.00000 -0.02616 -0.02644 0.89228 D14 -0.05800 0.00503 0.00000 -0.01509 -0.01486 -0.07286 D15 2.06852 0.00429 0.00000 -0.02071 -0.02030 2.04821 D16 -2.21666 -0.00843 0.00000 -0.04397 -0.04408 -2.26074 D17 0.41629 0.00045 0.00000 -0.00741 -0.00791 0.40839 D18 2.41066 0.01117 0.00000 0.01195 0.01059 2.42125 D19 -1.77803 0.00075 0.00000 -0.02442 -0.02420 -1.80223 D20 2.54423 0.00167 0.00000 0.00110 0.00087 2.54510 D21 -1.74458 0.01239 0.00000 0.02046 0.01936 -1.72522 D22 0.34991 0.00197 0.00000 -0.01591 -0.01543 0.33448 D23 -1.56363 -0.00792 0.00000 -0.03255 -0.03236 -1.59598 D24 0.43074 0.00279 0.00000 -0.01318 -0.01386 0.41688 D25 2.52523 -0.00762 0.00000 -0.04956 -0.04865 2.47658 D26 1.77658 0.00065 0.00000 -0.04210 -0.04436 1.73222 D27 -2.91768 -0.00823 0.00000 -0.02256 -0.02359 -2.94128 D28 -1.40212 0.02617 0.00000 0.05382 0.05371 -1.34842 D29 -0.36037 -0.00562 0.00000 -0.05394 -0.05515 -0.41552 D30 1.22855 -0.01450 0.00000 -0.03440 -0.03439 1.19416 D31 2.74411 0.01989 0.00000 0.04198 0.04291 2.78703 D32 -2.47585 -0.00005 0.00000 -0.04412 -0.04479 -2.52064 D33 -0.88693 -0.00893 0.00000 -0.02458 -0.02402 -0.91096 D34 0.62863 0.02546 0.00000 0.05180 0.05328 0.68191 D35 0.49066 -0.00014 0.00000 -0.01050 -0.01043 0.48023 D36 -1.50415 0.00336 0.00000 0.01678 0.01742 -1.48673 D37 2.60814 -0.01164 0.00000 -0.02601 -0.02514 2.58300 D38 -2.68623 0.02361 0.00000 0.08232 0.08024 -2.60599 D39 1.60215 0.02711 0.00000 0.10961 0.10809 1.71023 D40 -0.56875 0.01212 0.00000 0.06682 0.06553 -0.50322 D41 1.99396 -0.00607 0.00000 -0.02195 -0.02284 1.97112 D42 -0.00085 -0.00257 0.00000 0.00533 0.00501 0.00416 D43 -2.17174 -0.01756 0.00000 -0.03746 -0.03755 -2.20929 Item Value Threshold Converged? Maximum Force 0.042879 0.000450 NO RMS Force 0.014091 0.000300 NO Maximum Displacement 0.130540 0.001800 NO RMS Displacement 0.046532 0.001200 NO Predicted change in Energy=-2.282852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.946768 0.772180 -0.380062 2 1 0 -5.015496 0.822444 -0.506877 3 6 0 -3.215874 1.854433 0.033560 4 1 0 -3.727032 2.752533 0.339218 5 6 0 -1.725754 1.799391 0.079388 6 1 0 -1.333695 2.760317 0.369336 7 6 0 -3.205336 -0.450120 -0.593029 8 1 0 -3.809200 -1.311457 -0.823261 9 6 0 -2.002876 -0.685967 1.601531 10 1 0 -2.206017 -1.279289 2.479682 11 1 0 -1.431465 -1.455096 1.098698 12 6 0 -0.926553 0.281385 1.469607 13 1 0 -0.096645 -0.174484 0.957591 14 1 0 -0.581617 0.780699 2.360847 15 1 0 -2.350601 -0.328748 -1.236088 16 1 0 -1.407247 1.443838 -0.886947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077399 0.000000 3 C 1.369875 2.143761 0.000000 4 H 2.118359 2.470072 1.077633 0.000000 5 C 2.489811 3.481455 1.491840 2.231838 0.000000 6 H 3.367853 4.251913 2.115650 2.393539 1.077571 7 C 1.445370 2.214389 2.388240 3.376127 2.775178 8 H 2.134688 2.471595 3.333022 4.227779 3.851350 9 C 3.135541 3.974489 3.222348 4.048386 2.927579 10 H 3.926433 4.607601 4.101650 4.811513 3.933235 11 H 3.670727 4.539861 3.907891 4.852894 3.423052 12 C 3.575451 4.573695 3.126931 3.902183 2.208115 13 H 4.184368 5.228157 3.834049 4.704203 2.705813 14 H 4.340149 5.280612 3.675388 4.227144 2.748061 15 H 2.119568 2.993101 2.669640 3.724304 2.578738 16 H 2.675298 3.681038 2.070520 2.932160 1.077807 6 7 8 9 10 6 H 0.000000 7 C 3.838763 0.000000 8 H 4.912205 1.076828 0.000000 9 C 3.720616 2.513490 3.087663 0.000000 10 H 4.640359 3.335823 3.671603 1.079096 0.000000 11 H 4.279163 2.649253 3.060750 1.082086 1.593096 12 C 2.742529 3.159497 4.012984 1.453149 2.256764 13 H 3.238734 3.484876 4.271675 2.076051 2.826094 14 H 2.906996 4.138140 4.993291 2.178909 2.626090 15 H 3.626818 1.076488 1.806558 2.881076 3.838148 16 H 1.821201 2.628039 3.655829 3.329169 4.403141 11 12 13 14 15 11 H 0.000000 12 C 1.846043 0.000000 13 H 1.855161 1.076441 0.000000 14 H 2.704448 1.078242 1.765418 0.000000 15 H 2.750400 3.117846 3.149023 4.159101 0.000000 16 H 3.513857 2.671275 2.781900 3.416078 2.038107 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 1.614657 -0.464137 -0.284269 2 1 0 2.476473 -0.861066 -0.794671 3 6 0 1.237788 0.846542 -0.413297 4 1 0 1.750935 1.477482 -1.120324 5 6 0 0.119211 1.405007 0.400638 6 1 0 0.015087 2.459229 0.203320 7 6 0 0.763133 -1.290794 0.540740 8 1 0 1.020403 -2.336383 0.551465 9 6 0 -1.486923 -0.871678 -0.498114 10 1 0 -2.076724 -1.436759 -1.203284 11 1 0 -1.879714 -1.373660 0.376324 12 6 0 -1.830859 0.438542 0.027885 13 1 0 -2.290141 0.326476 0.994956 14 1 0 -2.425095 1.092777 -0.589744 15 1 0 0.573551 -0.875416 1.515597 16 1 0 0.333182 1.146432 1.424857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6282279 2.8983115 2.0915109 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3144473186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.007842 -0.006369 -0.016908 Ang= -2.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.437533957 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0109 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 0.029692065 -0.016585065 0.000027024 2 1 -0.008261746 -0.003450239 0.008484073 3 6 0.035095965 -0.000400613 -0.002784998 4 1 -0.001397616 0.006631336 0.006390941 5 6 -0.041873621 0.001382980 0.019344435 6 1 0.011997614 0.003517530 0.001498398 7 6 -0.032730492 0.017975175 0.015606218 8 1 -0.000253479 -0.011098958 0.001362505 9 6 0.056682996 -0.032608030 -0.049940011 10 1 -0.031389649 0.021715703 0.018959286 11 1 -0.019739171 -0.022989422 -0.018099862 12 6 -0.037264401 0.020680350 -0.000130547 13 1 0.007959297 0.013600887 -0.015993437 14 1 -0.004552045 0.018287821 0.003714488 15 1 0.017030871 -0.007485502 0.010012193 16 1 0.019003412 -0.009173955 0.001549294 ------------------------------------------------------------------- Cartesian Forces: Max 0.056682996 RMS 0.020464476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034443433 RMS 0.011716486 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.05039 -0.01208 -0.00051 0.00508 0.00996 Eigenvalues --- 0.01264 0.01459 0.01900 0.02247 0.02663 Eigenvalues --- 0.03152 0.03493 0.03847 0.04346 0.04397 Eigenvalues --- 0.04684 0.04889 0.05594 0.05810 0.06172 Eigenvalues --- 0.07203 0.07815 0.09438 0.10432 0.10766 Eigenvalues --- 0.11228 0.15938 0.17111 0.21348 0.26478 Eigenvalues --- 0.36218 0.38022 0.38901 0.39491 0.39611 Eigenvalues --- 0.39661 0.39716 0.39764 0.39774 0.39823 Eigenvalues --- 0.40443 0.57814 Eigenvectors required to have negative eigenvalues: R10 R7 R5 R14 D16 1 0.67290 0.61559 -0.11836 -0.11719 -0.11011 D43 D7 D10 D13 R3 1 -0.10843 0.10285 0.09468 -0.09278 -0.08929 RFO step: Lambda0=1.029267493D-02 Lambda=-7.27580450D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.04415303 RMS(Int)= 0.00171963 Iteration 2 RMS(Cart)= 0.00158357 RMS(Int)= 0.00081699 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00081699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03599 0.00704 0.00000 0.00586 0.00586 2.04184 R2 2.58869 0.01409 0.00000 0.01911 0.01945 2.60814 R3 2.73135 -0.01642 0.00000 -0.03571 -0.03532 2.69604 R4 2.03643 0.00800 0.00000 0.00680 0.00680 2.04323 R5 2.81917 -0.02923 0.00000 -0.09673 -0.09682 2.72235 R6 2.03631 0.00791 0.00000 0.00509 0.00509 2.04140 R7 4.17273 -0.03444 0.00000 0.18644 0.18646 4.35920 R8 2.03676 0.00725 0.00000 0.00591 0.00591 2.04267 R9 2.03491 0.00873 0.00000 0.00634 0.00634 2.04125 R10 4.74981 -0.03350 0.00000 -0.09235 -0.09268 4.65713 R11 2.03427 0.00670 0.00000 0.00505 0.00505 2.03932 R12 2.03920 0.00940 0.00000 0.00624 0.00624 2.04543 R13 2.04485 0.01433 0.00000 0.01019 0.01019 2.05504 R14 2.74605 0.01239 0.00000 -0.04255 -0.04266 2.70339 R15 2.03418 0.00798 0.00000 0.00567 0.00567 2.03985 R16 2.03758 0.01008 0.00000 0.00526 0.00526 2.04284 A1 2.12696 -0.00618 0.00000 -0.01477 -0.01521 2.11176 A2 2.13052 -0.00884 0.00000 -0.01678 -0.01719 2.11333 A3 2.02517 0.01492 0.00000 0.03090 0.03157 2.05674 A4 2.08401 -0.00210 0.00000 -0.01283 -0.01295 2.07106 A5 2.10954 0.01002 0.00000 0.01360 0.01354 2.12308 A6 2.08958 -0.00796 0.00000 -0.00104 -0.00122 2.08836 A7 1.91642 0.00699 0.00000 0.03384 0.03324 1.94966 A8 1.98912 -0.01401 0.00000 -0.04301 -0.04259 1.94652 A9 1.85438 0.01843 0.00000 0.06286 0.05999 1.91437 A10 1.88805 0.00276 0.00000 0.00267 0.00274 1.89079 A11 2.01297 -0.00263 0.00000 0.00865 0.00615 2.01911 A12 1.80363 -0.01337 0.00000 -0.07232 -0.07110 1.73253 A13 2.00454 0.01089 0.00000 0.00821 0.00769 2.01224 A14 1.76818 -0.01353 0.00000 0.00284 0.00402 1.77221 A15 1.98228 0.00651 0.00000 0.03291 0.03239 2.01468 A16 1.96049 0.00026 0.00000 -0.01500 -0.01544 1.94504 A17 1.99076 -0.00060 0.00000 0.00815 0.00695 1.99771 A18 1.72369 -0.00849 0.00000 -0.04908 -0.04931 1.67438 A19 2.30778 -0.01056 0.00000 -0.00413 -0.00663 2.30115 A20 1.48429 -0.01169 0.00000 -0.01524 -0.01618 1.46810 A21 1.78505 0.00594 0.00000 0.02512 0.02311 1.80815 A22 1.65766 0.00322 0.00000 0.04527 0.04624 1.70390 A23 2.18871 0.00334 0.00000 -0.02750 -0.02938 2.15933 A24 1.61066 0.03118 0.00000 0.07653 0.07693 1.68759 A25 1.82009 0.01071 0.00000 -0.00287 -0.00237 1.81772 A26 1.84493 -0.01082 0.00000 -0.04717 -0.04733 1.79760 A27 1.89424 -0.01434 0.00000 -0.03152 -0.03140 1.86284 A28 1.90955 0.00746 0.00000 0.02558 0.02523 1.93478 A29 2.06029 0.00116 0.00000 0.02176 0.02081 2.08110 A30 1.92052 0.00394 0.00000 0.02262 0.02078 1.94130 D1 0.11222 0.00080 0.00000 0.01225 0.01183 0.12405 D2 -3.04076 -0.00386 0.00000 -0.01652 -0.01661 -3.05737 D3 -2.99514 0.00441 0.00000 0.03374 0.03291 -2.96223 D4 0.13506 -0.00024 0.00000 0.00497 0.00447 0.13953 D5 -0.06591 -0.00213 0.00000 0.02711 0.02683 -0.03908 D6 -2.18308 0.00091 0.00000 0.03924 0.03900 -2.14408 D7 2.26967 0.01529 0.00000 0.08303 0.08302 2.35270 D8 3.04138 -0.00569 0.00000 0.00562 0.00577 3.04716 D9 0.92421 -0.00265 0.00000 0.01775 0.01794 0.94216 D10 -0.90622 0.01173 0.00000 0.06154 0.06197 -0.84425 D11 3.08016 0.00880 0.00000 0.04654 0.04717 3.12733 D12 -1.08195 0.00783 0.00000 0.04523 0.04490 -1.03705 D13 0.89228 -0.00420 0.00000 -0.02556 -0.02754 0.86474 D14 -0.07286 0.00417 0.00000 0.01760 0.01838 -0.05448 D15 2.04821 0.00319 0.00000 0.01630 0.01612 2.06433 D16 -2.26074 -0.00883 0.00000 -0.05450 -0.05633 -2.31707 D17 0.40839 0.00061 0.00000 -0.01591 -0.01586 0.39252 D18 2.42125 0.00910 0.00000 -0.00811 -0.00794 2.41331 D19 -1.80223 0.00085 0.00000 -0.02236 -0.02176 -1.82400 D20 2.54510 0.00221 0.00000 0.00062 0.00008 2.54518 D21 -1.72522 0.01069 0.00000 0.00843 0.00801 -1.71722 D22 0.33448 0.00244 0.00000 -0.00582 -0.00582 0.32866 D23 -1.59598 -0.00675 0.00000 -0.02726 -0.02819 -1.62417 D24 0.41688 0.00174 0.00000 -0.01946 -0.02026 0.39661 D25 2.47658 -0.00651 0.00000 -0.03371 -0.03409 2.44249 D26 1.73222 -0.00143 0.00000 -0.10337 -0.10375 1.62847 D27 -2.94128 -0.00712 0.00000 -0.05576 -0.05573 -2.99701 D28 -1.34842 0.02188 0.00000 0.01746 0.01794 -1.33047 D29 -0.41552 -0.00618 0.00000 -0.10735 -0.10759 -0.52311 D30 1.19416 -0.01186 0.00000 -0.05974 -0.05956 1.13460 D31 2.78703 0.01714 0.00000 0.01349 0.01411 2.80114 D32 -2.52064 -0.00076 0.00000 -0.08257 -0.08315 -2.60379 D33 -0.91096 -0.00645 0.00000 -0.03497 -0.03513 -0.94608 D34 0.68191 0.02255 0.00000 0.03826 0.03855 0.72045 D35 0.48023 -0.00136 0.00000 0.00449 0.00444 0.48467 D36 -1.48673 0.00260 0.00000 0.04892 0.04924 -1.43750 D37 2.58300 -0.01087 0.00000 -0.02500 -0.02533 2.55768 D38 -2.60599 0.02048 0.00000 0.11336 0.11248 -2.49351 D39 1.71023 0.02444 0.00000 0.15778 0.15727 1.86751 D40 -0.50322 0.01097 0.00000 0.08386 0.08271 -0.42051 D41 1.97112 -0.00648 0.00000 0.00592 0.00646 1.97758 D42 0.00416 -0.00252 0.00000 0.05035 0.05125 0.05541 D43 -2.20929 -0.01599 0.00000 -0.02358 -0.02331 -2.23260 Item Value Threshold Converged? Maximum Force 0.034443 0.000450 NO RMS Force 0.011716 0.000300 NO Maximum Displacement 0.132819 0.001800 NO RMS Displacement 0.044450 0.001200 NO Predicted change in Energy=-2.318800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.909624 0.757739 -0.367343 2 1 0 -4.985635 0.793437 -0.459001 3 6 0 -3.192091 1.870887 0.021135 4 1 0 -3.732779 2.749245 0.345481 5 6 0 -1.751763 1.869676 0.049425 6 1 0 -1.357498 2.825168 0.363359 7 6 0 -3.192452 -0.457719 -0.576496 8 1 0 -3.802934 -1.322887 -0.790009 9 6 0 -2.001266 -0.702412 1.567027 10 1 0 -2.253742 -1.231013 2.477203 11 1 0 -1.491392 -1.519612 1.062226 12 6 0 -0.934374 0.245582 1.469096 13 1 0 -0.104394 -0.165841 0.914968 14 1 0 -0.595948 0.753686 2.361235 15 1 0 -2.306799 -0.374003 -1.187399 16 1 0 -1.369485 1.490127 -0.887712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080498 0.000000 3 C 1.380169 2.146679 0.000000 4 H 2.122614 2.458053 1.081230 0.000000 5 C 2.463019 3.445970 1.440606 2.187628 0.000000 6 H 3.364749 4.238819 2.096068 2.376561 1.080262 7 C 1.426680 2.189680 2.404073 3.380328 2.807869 8 H 2.125802 2.446870 3.351310 4.228064 3.886439 9 C 3.084745 3.904972 3.229506 4.050216 2.996832 10 H 3.845584 4.492541 4.066269 4.751236 3.969932 11 H 3.616329 4.458033 3.933412 4.874493 3.546947 12 C 3.533684 4.520001 3.136158 3.919427 2.306788 13 H 4.120327 5.160863 3.805400 4.689053 2.757956 14 H 4.292505 5.217725 3.669354 4.229094 2.815282 15 H 2.126588 3.011584 2.698856 3.760029 2.621429 16 H 2.694342 3.707520 2.071925 2.948102 1.080935 6 7 8 9 10 6 H 0.000000 7 C 3.876562 0.000000 8 H 4.951442 1.080181 0.000000 9 C 3.782469 2.464445 3.030943 0.000000 10 H 4.660922 3.286980 3.617059 1.082397 0.000000 11 H 4.402665 2.589717 2.968619 1.087480 1.632981 12 C 2.838301 3.126979 3.973951 1.430574 2.222013 13 H 3.289480 3.441767 4.233781 2.076346 2.862667 14 H 2.976996 4.103608 4.952500 2.173915 2.588582 15 H 3.679771 1.079163 1.815687 2.790710 3.763853 16 H 1.829661 2.685920 3.720788 3.351435 4.416918 11 12 13 14 15 11 H 0.000000 12 C 1.895184 0.000000 13 H 1.943745 1.079441 0.000000 14 H 2.767152 1.081025 1.782931 0.000000 15 H 2.652946 3.053588 3.051862 4.097743 0.000000 16 H 3.588266 2.700511 2.755420 3.419995 2.107925 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 1.547663 -0.549818 -0.273400 2 1 0 2.365840 -1.007179 -0.810876 3 6 0 1.279725 0.798203 -0.399564 4 1 0 1.829040 1.369543 -1.135011 5 6 0 0.259131 1.442758 0.386745 6 1 0 0.195015 2.499044 0.169686 7 6 0 0.668584 -1.331184 0.534130 8 1 0 0.861759 -2.393949 0.531429 9 6 0 -1.519535 -0.810657 -0.473180 10 1 0 -2.095778 -1.305931 -1.244044 11 1 0 -1.916286 -1.358728 0.378183 12 6 0 -1.813832 0.499511 0.020167 13 1 0 -2.237061 0.450571 1.011971 14 1 0 -2.362952 1.188560 -0.606165 15 1 0 0.444393 -0.920243 1.506476 16 1 0 0.385616 1.185436 1.428958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417605 2.9545484 2.0927259 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7252114743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 0.002362 0.000126 0.026984 Ang= 3.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.460463133 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0107 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 0.021219574 -0.014999537 -0.002478875 2 1 -0.005932943 -0.003106730 0.009404258 3 6 0.020378851 0.002729441 -0.003876644 4 1 -0.001332252 0.003861211 0.006716390 5 6 -0.028309916 0.005854803 0.009119917 6 1 0.010923285 0.001483179 0.001437376 7 6 -0.028846616 0.016180840 0.009577764 8 1 0.000850879 -0.008493892 0.000989248 9 6 0.056727308 -0.035602260 -0.037706932 10 1 -0.030057425 0.022924060 0.012878693 11 1 -0.018388392 -0.014655569 -0.014636943 12 6 -0.026913062 0.010004439 0.004804838 13 1 0.004953191 0.013743466 -0.014010084 14 1 -0.005535415 0.015895877 0.001457994 15 1 0.014039934 -0.006413068 0.011396443 16 1 0.016222999 -0.009406261 0.004926558 ------------------------------------------------------------------- Cartesian Forces: Max 0.056727308 RMS 0.017183006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025966091 RMS 0.009409049 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.05283 -0.01134 -0.00057 0.00687 0.01054 Eigenvalues --- 0.01247 0.01520 0.02011 0.02239 0.02661 Eigenvalues --- 0.03208 0.03433 0.03773 0.04238 0.04357 Eigenvalues --- 0.04706 0.04709 0.05441 0.05780 0.06162 Eigenvalues --- 0.07163 0.07812 0.09333 0.10357 0.10782 Eigenvalues --- 0.11209 0.16137 0.17133 0.21572 0.26437 Eigenvalues --- 0.36210 0.38000 0.38898 0.39491 0.39611 Eigenvalues --- 0.39660 0.39716 0.39762 0.39774 0.39816 Eigenvalues --- 0.40438 0.57829 Eigenvectors required to have negative eigenvalues: R10 R7 D16 R14 D43 1 0.64547 0.62960 -0.12161 -0.12119 -0.11302 D7 D13 D10 R5 R3 1 0.11040 -0.10322 0.09946 -0.09492 -0.09141 RFO step: Lambda0=3.484059984D-03 Lambda=-5.91630668D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.05246815 RMS(Int)= 0.00227360 Iteration 2 RMS(Cart)= 0.00180380 RMS(Int)= 0.00112478 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00112477 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04184 0.00501 0.00000 0.00495 0.00495 2.04679 R2 2.60814 0.01310 0.00000 0.01699 0.01711 2.62525 R3 2.69604 -0.01293 0.00000 -0.02835 -0.02879 2.66725 R4 2.04323 0.00582 0.00000 0.00556 0.00556 2.04878 R5 2.72235 -0.01432 0.00000 -0.03143 -0.03089 2.69146 R6 2.04140 0.00572 0.00000 0.00389 0.00389 2.04528 R7 4.35920 -0.02435 0.00000 0.14755 0.14790 4.50709 R8 2.04267 0.00477 0.00000 0.00290 0.00290 2.04557 R9 2.04125 0.00613 0.00000 0.00521 0.00521 2.04646 R10 4.65713 -0.02597 0.00000 -0.16598 -0.16629 4.49084 R11 2.03932 0.00457 0.00000 0.00374 0.00374 2.04307 R12 2.04543 0.00665 0.00000 0.00348 0.00348 2.04892 R13 2.05504 0.00919 0.00000 0.00743 0.00743 2.06247 R14 2.70339 0.00824 0.00000 -0.03852 -0.03880 2.66459 R15 2.03985 0.00576 0.00000 0.00421 0.00421 2.04405 R16 2.04284 0.00694 0.00000 0.00319 0.00319 2.04603 A1 2.11176 -0.00492 0.00000 -0.01227 -0.01212 2.09964 A2 2.11333 -0.00674 0.00000 -0.01269 -0.01248 2.10085 A3 2.05674 0.01150 0.00000 0.02372 0.02314 2.07988 A4 2.07106 -0.00204 0.00000 -0.00672 -0.00690 2.06416 A5 2.12308 0.00767 0.00000 0.00948 0.00962 2.13270 A6 2.08836 -0.00578 0.00000 -0.00375 -0.00404 2.08432 A7 1.94966 0.00656 0.00000 0.03153 0.03036 1.98002 A8 1.94652 -0.01221 0.00000 -0.04847 -0.04783 1.89869 A9 1.91437 0.01536 0.00000 0.05893 0.05541 1.96979 A10 1.89079 0.00180 0.00000 0.00778 0.00782 1.89861 A11 2.01911 -0.00260 0.00000 0.01190 0.00946 2.02857 A12 1.73253 -0.01221 0.00000 -0.07870 -0.07713 1.65541 A13 2.01224 0.00802 0.00000 0.00962 0.00962 2.02186 A14 1.77221 -0.00923 0.00000 0.01151 0.01309 1.78529 A15 2.01468 0.00547 0.00000 0.02627 0.02542 2.04010 A16 1.94504 -0.00038 0.00000 -0.02350 -0.02424 1.92080 A17 1.99771 -0.00047 0.00000 0.00514 0.00395 2.00166 A18 1.67438 -0.00852 0.00000 -0.04342 -0.04386 1.63052 A19 2.30115 -0.01188 0.00000 -0.07085 -0.07079 2.23036 A20 1.46810 -0.00985 0.00000 -0.01148 -0.01192 1.45619 A21 1.80815 0.00528 0.00000 0.03018 0.02837 1.83652 A22 1.70390 0.00405 0.00000 0.03563 0.03485 1.73876 A23 2.15933 0.00325 0.00000 0.02417 0.02127 2.18060 A24 1.68759 0.02487 0.00000 0.06041 0.05946 1.74705 A25 1.81772 0.00918 0.00000 -0.00637 -0.00619 1.81153 A26 1.79760 -0.01043 0.00000 -0.05164 -0.05069 1.74691 A27 1.86284 -0.01261 0.00000 -0.04097 -0.04134 1.82150 A28 1.93478 0.00685 0.00000 0.02948 0.02844 1.96321 A29 2.08110 0.00114 0.00000 0.02578 0.02480 2.10590 A30 1.94130 0.00300 0.00000 0.02340 0.02063 1.96193 D1 0.12405 0.00042 0.00000 0.01198 0.01156 0.13562 D2 -3.05737 -0.00414 0.00000 -0.01671 -0.01691 -3.07428 D3 -2.96223 0.00384 0.00000 0.03753 0.03643 -2.92580 D4 0.13953 -0.00072 0.00000 0.00884 0.00796 0.14749 D5 -0.03908 -0.00128 0.00000 0.02623 0.02612 -0.01296 D6 -2.14408 0.00122 0.00000 0.04223 0.04195 -2.10213 D7 2.35270 0.01421 0.00000 0.07785 0.07764 2.43033 D8 3.04716 -0.00463 0.00000 0.00067 0.00124 3.04840 D9 0.94216 -0.00214 0.00000 0.01668 0.01707 0.95923 D10 -0.84425 0.01086 0.00000 0.05230 0.05276 -0.79149 D11 3.12733 0.00834 0.00000 0.05234 0.05295 -3.10291 D12 -1.03705 0.00664 0.00000 0.05031 0.04973 -0.98732 D13 0.86474 -0.00589 0.00000 -0.03655 -0.03859 0.82615 D14 -0.05448 0.00382 0.00000 0.02331 0.02410 -0.03038 D15 2.06433 0.00213 0.00000 0.02128 0.02088 2.08521 D16 -2.31707 -0.01040 0.00000 -0.06558 -0.06745 -2.38451 D17 0.39252 0.00076 0.00000 -0.02537 -0.02452 0.36801 D18 2.41331 0.00767 0.00000 -0.01561 -0.01484 2.39847 D19 -1.82400 0.00106 0.00000 -0.02989 -0.02842 -1.85241 D20 2.54518 0.00225 0.00000 -0.01210 -0.01246 2.53273 D21 -1.71722 0.00916 0.00000 -0.00234 -0.00278 -1.71999 D22 0.32866 0.00255 0.00000 -0.01661 -0.01636 0.31231 D23 -1.62417 -0.00590 0.00000 -0.03391 -0.03497 -1.65914 D24 0.39661 0.00102 0.00000 -0.02415 -0.02529 0.37132 D25 2.44249 -0.00560 0.00000 -0.03842 -0.03887 2.40362 D26 1.62847 -0.00275 0.00000 -0.09899 -0.09636 1.53211 D27 -2.99701 -0.00578 0.00000 -0.05957 -0.05928 -3.05629 D28 -1.33047 0.01717 0.00000 -0.00233 -0.00284 -1.33331 D29 -0.52311 -0.00650 0.00000 -0.10556 -0.10330 -0.62641 D30 1.13460 -0.00953 0.00000 -0.06614 -0.06622 1.06838 D31 2.80114 0.01341 0.00000 -0.00890 -0.00978 2.79136 D32 -2.60379 -0.00152 0.00000 -0.08132 -0.07956 -2.68336 D33 -0.94608 -0.00454 0.00000 -0.04190 -0.04249 -0.98857 D34 0.72045 0.01840 0.00000 0.01534 0.01395 0.73441 D35 0.48467 -0.00217 0.00000 0.01569 0.01544 0.50011 D36 -1.43750 0.00241 0.00000 0.06597 0.06542 -1.37208 D37 2.55768 -0.01064 0.00000 -0.02683 -0.02840 2.52928 D38 -2.49351 0.01772 0.00000 0.11509 0.11802 -2.37549 D39 1.86751 0.02230 0.00000 0.16538 0.16800 2.03550 D40 -0.42051 0.00925 0.00000 0.07258 0.07418 -0.34633 D41 1.97758 -0.00603 0.00000 0.02090 0.02136 1.99894 D42 0.05541 -0.00145 0.00000 0.07119 0.07133 0.12675 D43 -2.23260 -0.01450 0.00000 -0.02161 -0.02248 -2.25508 Item Value Threshold Converged? Maximum Force 0.025966 0.000450 NO RMS Force 0.009409 0.000300 NO Maximum Displacement 0.197211 0.001800 NO RMS Displacement 0.052412 0.001200 NO Predicted change in Energy=-2.140064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.878104 0.737697 -0.346524 2 1 0 -4.959580 0.750521 -0.404707 3 6 0 -3.181881 1.884782 0.013205 4 1 0 -3.748714 2.743594 0.354623 5 6 0 -1.758604 1.936387 0.024588 6 1 0 -1.364793 2.885924 0.363268 7 6 0 -3.167335 -0.466409 -0.539179 8 1 0 -3.770559 -1.345342 -0.729855 9 6 0 -2.008295 -0.704929 1.521707 10 1 0 -2.358101 -1.184406 2.429073 11 1 0 -1.555933 -1.564427 1.023902 12 6 0 -0.938856 0.211498 1.453308 13 1 0 -0.116751 -0.156127 0.854143 14 1 0 -0.602184 0.734266 2.339670 15 1 0 -2.256689 -0.409238 -1.119117 16 1 0 -1.315797 1.528268 -0.874910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083116 0.000000 3 C 1.389221 2.149747 0.000000 4 H 2.128843 2.452574 1.084170 0.000000 5 C 2.463099 3.440467 1.424257 2.172797 0.000000 6 H 3.381628 4.251143 2.103957 2.388181 1.082318 7 C 1.411446 2.170517 2.415252 3.382456 2.841793 8 H 2.120745 2.431487 3.366360 4.230363 3.922612 9 C 3.011253 3.813068 3.218616 4.035277 3.046352 10 H 3.702544 4.306036 3.991860 4.654711 3.985008 11 H 3.545465 4.357146 3.944903 4.880089 3.646285 12 C 3.486468 4.461949 3.147211 3.938772 2.385051 13 H 4.048246 5.085244 3.777236 4.674298 2.786118 14 H 4.236425 5.149637 3.659366 4.228293 2.853420 15 H 2.131043 3.026721 2.720416 3.786608 2.656710 16 H 2.733058 3.755414 2.097169 2.984603 1.082467 6 7 8 9 10 6 H 0.000000 7 C 3.911740 0.000000 8 H 4.988610 1.082939 0.000000 9 C 3.827571 2.376451 2.930057 0.000000 10 H 4.671381 3.159256 3.464068 1.084240 0.000000 11 H 4.503176 2.499096 2.833413 1.091411 1.662046 12 C 2.919274 3.065238 3.899807 1.410042 2.216963 13 H 3.324551 3.368039 4.156151 2.079607 2.925990 14 H 3.019498 4.038489 4.877022 2.171979 2.602410 15 H 3.721698 1.081144 1.821981 2.668911 3.633294 16 H 1.838128 2.742198 3.782133 3.348208 4.400148 11 12 13 14 15 11 H 0.000000 12 C 1.928492 0.000000 13 H 2.020735 1.081667 0.000000 14 H 2.815114 1.082715 1.798676 0.000000 15 H 2.533387 2.956243 2.921841 4.001024 0.000000 16 H 3.637020 2.701216 2.695278 3.387212 2.167682 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 1.472185 -0.649266 -0.249450 2 1 0 2.240979 -1.180187 -0.797373 3 6 0 1.335682 0.726245 -0.388268 4 1 0 1.926487 1.226875 -1.147046 5 6 0 0.393186 1.475869 0.372176 6 1 0 0.380015 2.529271 0.124016 7 6 0 0.537496 -1.357526 0.535984 8 1 0 0.640738 -2.435532 0.535094 9 6 0 -1.530724 -0.736160 -0.455928 10 1 0 -2.036733 -1.210114 -1.289533 11 1 0 -1.955508 -1.313218 0.367322 12 6 0 -1.783279 0.572796 0.003493 13 1 0 -2.168976 0.589335 1.013923 14 1 0 -2.270220 1.298088 -0.636124 15 1 0 0.280415 -0.929330 1.494853 16 1 0 0.415524 1.233067 1.426824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4704012 3.0353224 2.1089735 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3654782401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 0.005842 0.004646 0.030887 Ang= 3.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.481346297 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0106 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 0.014526893 -0.007830392 -0.002480685 2 1 -0.003869240 -0.002446367 0.009322482 3 6 0.018007208 0.002942347 -0.004956631 4 1 -0.000657854 0.001973363 0.006057376 5 6 -0.026763105 0.005718956 0.004433163 6 1 0.009024570 0.000387482 0.000752139 7 6 -0.021855290 0.010938524 0.006590986 8 1 0.001686854 -0.006331170 0.000673834 9 6 0.048709889 -0.042101855 -0.030259702 10 1 -0.025869560 0.024360202 0.008250128 11 1 -0.015868565 -0.008910517 -0.011471214 12 6 -0.017197990 0.008983971 0.006657737 13 1 0.002960900 0.012219824 -0.010572322 14 1 -0.005801601 0.013394622 0.000076707 15 1 0.010463614 -0.005055611 0.010608592 16 1 0.012503277 -0.008243380 0.006317409 ------------------------------------------------------------------- Cartesian Forces: Max 0.048709889 RMS 0.014853241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021112819 RMS 0.007609261 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.05223 -0.00841 0.00079 0.00641 0.01069 Eigenvalues --- 0.01290 0.01547 0.02028 0.02263 0.02662 Eigenvalues --- 0.03160 0.03449 0.03686 0.04238 0.04325 Eigenvalues --- 0.04606 0.04663 0.05359 0.05686 0.06140 Eigenvalues --- 0.07172 0.07802 0.09319 0.10240 0.10733 Eigenvalues --- 0.11152 0.15978 0.17165 0.21466 0.26541 Eigenvalues --- 0.36218 0.38026 0.38903 0.39491 0.39610 Eigenvalues --- 0.39660 0.39713 0.39764 0.39774 0.39813 Eigenvalues --- 0.40488 0.57791 Eigenvectors required to have negative eigenvalues: R10 R7 D16 D43 R14 1 -0.66866 -0.61190 0.12155 0.11900 0.11619 D13 D7 R5 D10 R3 1 0.10664 -0.10596 0.10018 -0.09767 0.08760 RFO step: Lambda0=1.999996567D-03 Lambda=-4.74848013D-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)= 0.04622831 RMS(Int)= 0.00153503 Iteration 2 RMS(Cart)= 0.00155645 RMS(Int)= 0.00074477 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00074477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04679 0.00333 0.00000 0.00287 0.00287 2.04966 R2 2.62525 0.00912 0.00000 0.01316 0.01345 2.63869 R3 2.66725 -0.00703 0.00000 -0.01266 -0.01254 2.65470 R4 2.04878 0.00381 0.00000 0.00372 0.00372 2.05251 R5 2.69146 -0.01363 0.00000 -0.05400 -0.05385 2.63761 R6 2.04528 0.00386 0.00000 0.00207 0.00207 2.04735 R7 4.50709 -0.01739 0.00000 0.17497 0.17505 4.68214 R8 2.04557 0.00297 0.00000 0.00079 0.00079 2.04636 R9 2.04646 0.00408 0.00000 0.00322 0.00322 2.04968 R10 4.49084 -0.02111 0.00000 -0.16621 -0.16649 4.32435 R11 2.04307 0.00286 0.00000 0.00222 0.00222 2.04529 R12 2.04892 0.00448 0.00000 0.00230 0.00230 2.05122 R13 2.06247 0.00567 0.00000 0.00261 0.00261 2.06508 R14 2.66459 0.00862 0.00000 -0.02135 -0.02158 2.64302 R15 2.04405 0.00395 0.00000 0.00279 0.00279 2.04684 R16 2.04603 0.00473 0.00000 0.00165 0.00165 2.04768 A1 2.09964 -0.00376 0.00000 -0.01004 -0.01001 2.08963 A2 2.10085 -0.00466 0.00000 -0.00908 -0.00900 2.09185 A3 2.07988 0.00823 0.00000 0.01763 0.01738 2.09726 A4 2.06416 -0.00195 0.00000 -0.00992 -0.00973 2.05444 A5 2.13270 0.00661 0.00000 0.01468 0.01420 2.14691 A6 2.08432 -0.00488 0.00000 -0.00614 -0.00607 2.07825 A7 1.98002 0.00447 0.00000 0.02512 0.02424 2.00426 A8 1.89869 -0.00833 0.00000 -0.04235 -0.04190 1.85679 A9 1.96979 0.01144 0.00000 0.05230 0.04904 2.01883 A10 1.89861 0.00095 0.00000 0.00297 0.00298 1.90159 A11 2.02857 -0.00243 0.00000 0.00662 0.00443 2.03300 A12 1.65541 -0.01008 0.00000 -0.06941 -0.06779 1.58762 A13 2.02186 0.00651 0.00000 0.00628 0.00643 2.02828 A14 1.78529 -0.00662 0.00000 0.01852 0.01949 1.80479 A15 2.04010 0.00377 0.00000 0.01759 0.01724 2.05733 A16 1.92080 -0.00081 0.00000 -0.02693 -0.02747 1.89334 A17 2.00166 -0.00076 0.00000 -0.00012 -0.00082 2.00084 A18 1.63052 -0.00696 0.00000 -0.02651 -0.02688 1.60363 A19 2.23036 -0.00936 0.00000 -0.06825 -0.06842 2.16194 A20 1.45619 -0.00798 0.00000 -0.02152 -0.02243 1.43376 A21 1.83652 0.00383 0.00000 0.04902 0.04791 1.88443 A22 1.73876 0.00366 0.00000 0.03681 0.03632 1.77508 A23 2.18060 0.00083 0.00000 -0.00159 -0.00320 2.17740 A24 1.74705 0.01997 0.00000 0.05047 0.05035 1.79740 A25 1.81153 0.00664 0.00000 -0.02180 -0.02205 1.78948 A26 1.74691 -0.00787 0.00000 -0.01904 -0.01852 1.72839 A27 1.82150 -0.01079 0.00000 -0.03411 -0.03377 1.78773 A28 1.96321 0.00533 0.00000 0.01603 0.01559 1.97881 A29 2.10590 0.00143 0.00000 0.02093 0.01956 2.12547 A30 1.96193 0.00171 0.00000 0.01758 0.01636 1.97829 D1 0.13562 -0.00007 0.00000 0.00845 0.00811 0.14372 D2 -3.07428 -0.00413 0.00000 -0.01547 -0.01556 -3.08984 D3 -2.92580 0.00279 0.00000 0.03012 0.02924 -2.89656 D4 0.14749 -0.00127 0.00000 0.00620 0.00558 0.15307 D5 -0.01296 -0.00062 0.00000 0.02057 0.02054 0.00758 D6 -2.10213 0.00145 0.00000 0.03775 0.03763 -2.06450 D7 2.43033 0.01206 0.00000 0.05282 0.05255 2.48288 D8 3.04840 -0.00344 0.00000 -0.00116 -0.00067 3.04773 D9 0.95923 -0.00136 0.00000 0.01602 0.01642 0.97565 D10 -0.79149 0.00924 0.00000 0.03109 0.03134 -0.76016 D11 -3.10291 0.00684 0.00000 0.04154 0.04188 -3.06103 D12 -0.98732 0.00507 0.00000 0.03171 0.03127 -0.95605 D13 0.82615 -0.00591 0.00000 -0.04814 -0.04991 0.77624 D14 -0.03038 0.00285 0.00000 0.01723 0.01778 -0.01260 D15 2.08521 0.00108 0.00000 0.00739 0.00718 2.09238 D16 -2.38451 -0.00990 0.00000 -0.07245 -0.07400 -2.45851 D17 0.36801 0.00149 0.00000 0.02037 0.02063 0.38864 D18 2.39847 0.00651 0.00000 0.02378 0.02423 2.42271 D19 -1.85241 0.00190 0.00000 0.02456 0.02495 -1.82746 D20 2.53273 0.00228 0.00000 0.02618 0.02578 2.55851 D21 -1.71999 0.00730 0.00000 0.02959 0.02939 -1.69061 D22 0.31231 0.00269 0.00000 0.03037 0.03010 0.34241 D23 -1.65914 -0.00455 0.00000 0.00372 0.00287 -1.65627 D24 0.37132 0.00047 0.00000 0.00713 0.00647 0.37780 D25 2.40362 -0.00414 0.00000 0.00791 0.00719 2.41082 D26 1.53211 -0.00274 0.00000 -0.04810 -0.04699 1.48512 D27 -3.05629 -0.00404 0.00000 -0.01670 -0.01630 -3.07258 D28 -1.33331 0.01436 0.00000 0.02653 0.02645 -1.30686 D29 -0.62641 -0.00613 0.00000 -0.05271 -0.05175 -0.67816 D30 1.06838 -0.00744 0.00000 -0.02131 -0.02106 1.04733 D31 2.79136 0.01096 0.00000 0.02192 0.02169 2.81305 D32 -2.68336 -0.00200 0.00000 -0.03378 -0.03325 -2.71661 D33 -0.98857 -0.00331 0.00000 -0.00238 -0.00256 -0.99112 D34 0.73441 0.01510 0.00000 0.04085 0.04019 0.77460 D35 0.50011 -0.00220 0.00000 -0.01957 -0.02005 0.48007 D36 -1.37208 0.00139 0.00000 0.00724 0.00670 -1.36538 D37 2.52928 -0.01016 0.00000 -0.06887 -0.07011 2.45917 D38 -2.37549 0.01637 0.00000 0.06629 0.06745 -2.30804 D39 2.03550 0.01996 0.00000 0.09309 0.09420 2.12970 D40 -0.34633 0.00842 0.00000 0.01698 0.01739 -0.32894 D41 1.99894 -0.00477 0.00000 -0.02122 -0.02074 1.97819 D42 0.12675 -0.00117 0.00000 0.00558 0.00600 0.13275 D43 -2.25508 -0.01272 0.00000 -0.07053 -0.07081 -2.32589 Item Value Threshold Converged? Maximum Force 0.021113 0.000450 NO RMS Force 0.007609 0.000300 NO Maximum Displacement 0.141515 0.001800 NO RMS Displacement 0.046179 0.001200 NO Predicted change in Energy=-1.536137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.852528 0.728019 -0.322186 2 1 0 -4.936979 0.728349 -0.342156 3 6 0 -3.165591 1.900259 -0.000124 4 1 0 -3.747938 2.745655 0.354670 5 6 0 -1.772988 1.993298 -0.012448 6 1 0 -1.377093 2.940174 0.334645 7 6 0 -3.150199 -0.475594 -0.499766 8 1 0 -3.753100 -1.363090 -0.658868 9 6 0 -2.007293 -0.718252 1.467826 10 1 0 -2.428033 -1.171517 2.359874 11 1 0 -1.597807 -1.588514 0.949015 12 6 0 -0.938497 0.183836 1.460094 13 1 0 -0.099427 -0.149097 0.861500 14 1 0 -0.642569 0.725661 2.350605 15 1 0 -2.231442 -0.445841 -1.071096 16 1 0 -1.280694 1.548715 -0.868390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084635 0.000000 3 C 1.396336 2.151320 0.000000 4 H 2.130710 2.443135 1.086140 0.000000 5 C 2.453846 3.423397 1.395762 2.145051 0.000000 6 H 3.384204 4.245353 2.095762 2.378896 1.083411 7 C 1.404808 2.160301 2.427870 3.385822 2.868731 8 H 2.120372 2.424045 3.380615 4.231911 3.950196 9 C 2.949701 3.735204 3.217628 4.033313 3.098163 10 H 3.582020 4.147923 3.943271 4.594260 4.009121 11 H 3.473622 4.264393 3.940856 4.874560 3.712746 12 C 3.458936 4.419554 3.168326 3.959525 2.477682 13 H 4.031900 5.061680 3.787296 4.684880 2.855600 14 H 4.177040 5.068819 3.642972 4.208022 2.910115 15 H 2.136992 3.038092 2.742954 3.810277 2.698206 16 H 2.754308 3.783958 2.104829 3.002638 1.082887 6 7 8 9 10 6 H 0.000000 7 C 3.937971 0.000000 8 H 5.015034 1.084645 0.000000 9 C 3.881408 2.288347 2.826037 0.000000 10 H 4.702343 3.030408 3.302318 1.085458 0.000000 11 H 4.575498 2.397390 2.698406 1.092795 1.689285 12 C 3.009386 3.027792 3.847723 1.398624 2.205743 13 H 3.384317 3.356613 4.139399 2.081231 2.951758 14 H 3.083453 3.981939 4.805748 2.174088 2.605236 15 H 3.764454 1.082320 1.823930 2.563313 3.512379 16 H 1.841940 2.780064 3.825611 3.335414 4.374669 11 12 13 14 15 11 H 0.000000 12 C 1.958855 0.000000 13 H 2.079597 1.083142 0.000000 14 H 2.869206 1.083586 1.810425 0.000000 15 H 2.405835 2.911206 2.892831 3.950312 0.000000 16 H 3.639468 2.720631 2.696382 3.383275 2.218842 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 1.387638 -0.752860 -0.237198 2 1 0 2.094353 -1.351012 -0.802176 3 6 0 1.395456 0.637144 -0.369794 4 1 0 2.024822 1.067157 -1.143544 5 6 0 0.558745 1.476057 0.367967 6 1 0 0.619116 2.525179 0.104379 7 6 0 0.392425 -1.383375 0.527972 8 1 0 0.392941 -2.467936 0.514513 9 6 0 -1.554292 -0.647091 -0.423191 10 1 0 -2.017954 -1.110509 -1.288340 11 1 0 -1.995693 -1.218097 0.397368 12 6 0 -1.753906 0.679070 -0.026203 13 1 0 -2.139989 0.772565 0.981465 14 1 0 -2.145094 1.425848 -0.706976 15 1 0 0.133846 -0.944080 1.482736 16 1 0 0.477261 1.247218 1.423257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4345572 3.0844087 2.1112312 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9000752615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999281 0.004583 0.003681 0.037464 Ang= 4.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.496168527 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0104 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 0.010375953 -0.006455917 -0.003748309 2 1 -0.002494854 -0.001981824 0.009015986 3 6 0.004414015 0.002277491 -0.004100219 4 1 -0.000543713 0.000881255 0.005535769 5 6 -0.012658844 0.007081341 0.000905498 6 1 0.007975365 -0.000073366 0.000181552 7 6 -0.018583690 0.010388697 0.004264454 8 1 0.001903735 -0.004861608 0.000366072 9 6 0.042739262 -0.042019313 -0.023224643 10 1 -0.022995331 0.023330798 0.004742335 11 1 -0.012470379 -0.005506202 -0.007831323 12 6 -0.011846986 0.005375227 0.007360159 13 1 0.002158466 0.012030740 -0.008888894 14 1 -0.005946036 0.010931356 -0.000766846 15 1 0.007878747 -0.003620543 0.009117773 16 1 0.010094291 -0.007778131 0.007070636 ------------------------------------------------------------------- Cartesian Forces: Max 0.042739262 RMS 0.012545020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017838101 RMS 0.006120233 Search for a saddle point. Step number 6 out of a maximum of 99 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 --- -0.05228 -0.00420 0.00128 0.00486 0.01074 Eigenvalues --- 0.01272 0.01527 0.02110 0.02250 0.02646 Eigenvalues --- 0.03249 0.03358 0.03546 0.04165 0.04296 Eigenvalues --- 0.04501 0.04718 0.05278 0.05624 0.06102 Eigenvalues --- 0.07183 0.07794 0.09241 0.10110 0.10762 Eigenvalues --- 0.11123 0.16048 0.17346 0.21985 0.26514 Eigenvalues --- 0.36203 0.38020 0.38902 0.39491 0.39609 Eigenvalues --- 0.39659 0.39714 0.39763 0.39773 0.39810 Eigenvalues --- 0.40489 0.57742 Eigenvectors required to have negative eigenvalues: R10 R7 D16 D43 R14 1 0.67771 0.60274 -0.12559 -0.11906 -0.11478 D13 D7 D10 R3 D39 1 -0.11148 0.10648 0.09838 -0.08920 0.08733 RFO step: Lambda0=8.521758871D-04 Lambda=-3.93248821D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.05086812 RMS(Int)= 0.00240302 Iteration 2 RMS(Cart)= 0.00210340 RMS(Int)= 0.00115351 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00115349 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04966 0.00233 0.00000 0.00297 0.00297 2.05263 R2 2.63869 0.00709 0.00000 0.00897 0.00917 2.64787 R3 2.65470 -0.00560 0.00000 -0.00902 -0.00920 2.64550 R4 2.05251 0.00279 0.00000 0.00330 0.00330 2.05580 R5 2.63761 -0.00098 0.00000 0.01601 0.01640 2.65401 R6 2.04735 0.00291 0.00000 0.00219 0.00219 2.04954 R7 4.68214 -0.01306 0.00000 0.15686 0.15701 4.83915 R8 2.04636 0.00219 0.00000 -0.00008 -0.00008 2.04628 R9 2.04968 0.00287 0.00000 0.00316 0.00316 2.05284 R10 4.32435 -0.01514 0.00000 -0.17234 -0.17258 4.15177 R11 2.04529 0.00178 0.00000 0.00152 0.00152 2.04681 R12 2.05122 0.00307 0.00000 0.00114 0.00114 2.05236 R13 2.06508 0.00343 0.00000 0.00165 0.00165 2.06673 R14 2.64302 0.00808 0.00000 -0.01325 -0.01356 2.62946 R15 2.04684 0.00289 0.00000 0.00215 0.00215 2.04900 R16 2.04768 0.00321 0.00000 0.00045 0.00045 2.04813 A1 2.08963 -0.00302 0.00000 -0.01005 -0.00977 2.07986 A2 2.09185 -0.00355 0.00000 -0.00890 -0.00861 2.08324 A3 2.09726 0.00635 0.00000 0.01658 0.01578 2.11304 A4 2.05444 -0.00165 0.00000 -0.00297 -0.00271 2.05173 A5 2.14691 0.00482 0.00000 0.01001 0.00950 2.15641 A6 2.07825 -0.00343 0.00000 -0.00857 -0.00844 2.06980 A7 2.00426 0.00376 0.00000 0.01995 0.01902 2.02328 A8 1.85679 -0.00744 0.00000 -0.05324 -0.05227 1.80452 A9 2.01883 0.00881 0.00000 0.04289 0.03859 2.05742 A10 1.90159 0.00094 0.00000 0.01689 0.01663 1.91822 A11 2.03300 -0.00244 0.00000 0.01218 0.01064 2.04364 A12 1.58762 -0.00828 0.00000 -0.07327 -0.07161 1.51601 A13 2.02828 0.00471 0.00000 0.00630 0.00666 2.03494 A14 1.80479 -0.00433 0.00000 0.01746 0.01857 1.82336 A15 2.05733 0.00302 0.00000 0.01569 0.01497 2.07231 A16 1.89334 -0.00104 0.00000 -0.03755 -0.03831 1.85503 A17 2.00084 -0.00075 0.00000 -0.00313 -0.00357 1.99727 A18 1.60363 -0.00576 0.00000 -0.00914 -0.00942 1.59421 A19 2.16194 -0.00902 0.00000 -0.09972 -0.09993 2.06201 A20 1.43376 -0.00542 0.00000 0.01275 0.01220 1.44595 A21 1.88443 0.00289 0.00000 0.04158 0.03994 1.92437 A22 1.77508 0.00292 0.00000 0.03491 0.03525 1.81033 A23 2.17740 0.00076 0.00000 0.01802 0.01357 2.19097 A24 1.79740 0.01537 0.00000 0.04764 0.04614 1.84354 A25 1.78948 0.00602 0.00000 -0.01373 -0.01373 1.77575 A26 1.72839 -0.00742 0.00000 -0.03232 -0.03148 1.69691 A27 1.78773 -0.00912 0.00000 -0.04722 -0.04735 1.74037 A28 1.97881 0.00485 0.00000 0.02260 0.02181 2.00061 A29 2.12547 0.00063 0.00000 0.01641 0.01464 2.14011 A30 1.97829 0.00117 0.00000 0.02194 0.01981 1.99810 D1 0.14372 -0.00062 0.00000 -0.00249 -0.00272 0.14101 D2 -3.08984 -0.00421 0.00000 -0.02253 -0.02243 -3.11227 D3 -2.89656 0.00201 0.00000 0.02499 0.02406 -2.87249 D4 0.15307 -0.00158 0.00000 0.00495 0.00435 0.15742 D5 0.00758 -0.00012 0.00000 0.01903 0.01911 0.02669 D6 -2.06450 0.00162 0.00000 0.05008 0.05020 -2.01431 D7 2.48288 0.00990 0.00000 0.04562 0.04532 2.52820 D8 3.04773 -0.00272 0.00000 -0.00854 -0.00778 3.03995 D9 0.97565 -0.00098 0.00000 0.02250 0.02330 0.99895 D10 -0.76016 0.00729 0.00000 0.01805 0.01842 -0.74173 D11 -3.06103 0.00582 0.00000 0.03516 0.03514 -3.02589 D12 -0.95605 0.00403 0.00000 0.03087 0.03020 -0.92584 D13 0.77624 -0.00635 0.00000 -0.06732 -0.06897 0.70727 D14 -0.01260 0.00228 0.00000 0.01516 0.01554 0.00294 D15 2.09238 0.00049 0.00000 0.01087 0.01060 2.10298 D16 -2.45851 -0.00989 0.00000 -0.08732 -0.08858 -2.54709 D17 0.38864 0.00138 0.00000 0.01376 0.01442 0.40306 D18 2.42271 0.00584 0.00000 0.02325 0.02394 2.44664 D19 -1.82746 0.00205 0.00000 0.02250 0.02348 -1.80398 D20 2.55851 0.00190 0.00000 0.01507 0.01479 2.57330 D21 -1.69061 0.00637 0.00000 0.02456 0.02431 -1.66630 D22 0.34241 0.00258 0.00000 0.02381 0.02385 0.36626 D23 -1.65627 -0.00385 0.00000 0.00236 0.00107 -1.65520 D24 0.37780 0.00062 0.00000 0.01185 0.01059 0.38839 D25 2.41082 -0.00317 0.00000 0.01110 0.01013 2.42095 D26 1.48512 -0.00344 0.00000 -0.09399 -0.09106 1.39406 D27 -3.07258 -0.00317 0.00000 -0.04006 -0.04027 -3.11285 D28 -1.30686 0.01116 0.00000 0.01083 0.01033 -1.29653 D29 -0.67816 -0.00599 0.00000 -0.09197 -0.08940 -0.76756 D30 1.04733 -0.00572 0.00000 -0.03804 -0.03861 1.00872 D31 2.81305 0.00862 0.00000 0.01286 0.01199 2.82504 D32 -2.71661 -0.00271 0.00000 -0.07732 -0.07502 -2.79163 D33 -0.99112 -0.00244 0.00000 -0.02338 -0.02423 -1.01536 D34 0.77460 0.01189 0.00000 0.02751 0.02637 0.80097 D35 0.48007 -0.00307 0.00000 -0.01411 -0.01467 0.46539 D36 -1.36538 0.00063 0.00000 0.02196 0.02110 -1.34428 D37 2.45917 -0.00980 0.00000 -0.07687 -0.07852 2.38065 D38 -2.30804 0.01413 0.00000 0.12130 0.12372 -2.18432 D39 2.12970 0.01784 0.00000 0.15736 0.15950 2.28920 D40 -0.32894 0.00741 0.00000 0.05853 0.05987 -0.26906 D41 1.97819 -0.00354 0.00000 0.02287 0.02340 2.00160 D42 0.13275 0.00017 0.00000 0.05894 0.05918 0.19193 D43 -2.32589 -0.01026 0.00000 -0.03989 -0.04045 -2.36634 Item Value Threshold Converged? Maximum Force 0.017838 0.000450 NO RMS Force 0.006120 0.000300 NO Maximum Displacement 0.208012 0.001800 NO RMS Displacement 0.050799 0.001200 NO Predicted change in Energy=-1.494372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.831153 0.713799 -0.293207 2 1 0 -4.916822 0.692761 -0.266299 3 6 0 -3.164008 1.911797 -0.005019 4 1 0 -3.759758 2.742827 0.366417 5 6 0 -1.767157 2.051695 -0.046076 6 1 0 -1.374961 2.999423 0.306465 7 6 0 -3.125441 -0.483162 -0.463767 8 1 0 -3.719224 -1.384356 -0.587681 9 6 0 -2.008785 -0.734130 1.411598 10 1 0 -2.538108 -1.128171 2.274199 11 1 0 -1.631607 -1.628564 0.907778 12 6 0 -0.936396 0.151391 1.455994 13 1 0 -0.085244 -0.139043 0.850309 14 1 0 -0.682984 0.717992 2.344488 15 1 0 -2.207331 -0.469011 -1.038256 16 1 0 -1.233197 1.566812 -0.853747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086207 0.000000 3 C 1.401191 2.150971 0.000000 4 H 2.134750 2.437601 1.087885 0.000000 5 C 2.472068 3.437382 1.404439 2.149017 0.000000 6 H 3.408308 4.265388 2.116752 2.399311 1.084570 7 C 1.399941 2.151937 2.438804 3.390954 2.906012 8 H 2.121673 2.419079 3.392991 4.236223 3.988778 9 C 2.885113 3.648017 3.215940 4.030823 3.153413 10 H 3.414146 3.927875 3.850713 4.485163 4.011183 11 H 3.430310 4.190422 3.964291 4.891948 3.804276 12 C 3.428647 4.370716 3.193093 3.984230 2.560768 13 H 4.008342 5.028207 3.796883 4.694825 2.903734 14 H 4.107118 4.974156 3.619507 4.180820 2.944315 15 H 2.142646 3.047453 2.766054 3.833932 2.744473 16 H 2.791274 3.831208 2.137144 3.042256 1.082847 6 7 8 9 10 6 H 0.000000 7 C 3.973140 0.000000 8 H 5.050998 1.086316 0.000000 9 C 3.944929 2.197020 2.710260 0.000000 10 H 4.718254 2.873579 3.106609 1.086063 0.000000 11 H 4.673939 2.329082 2.579569 1.093668 1.714422 12 C 3.102425 2.979943 3.778790 1.391451 2.207310 13 H 3.436438 3.329867 4.101760 2.090260 3.003728 14 H 3.136446 3.910839 4.715531 2.176394 2.618157 15 H 3.811974 1.083127 1.823922 2.472143 3.393561 16 H 1.848936 2.816925 3.867882 3.320792 4.330101 11 12 13 14 15 11 H 0.000000 12 C 1.987988 0.000000 13 H 2.147840 1.084282 0.000000 14 H 2.910386 1.083825 1.823286 0.000000 15 H 2.337321 2.867308 2.859862 3.895582 0.000000 16 H 3.670440 2.725145 2.670496 3.354391 2.264411 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 1.286945 -0.866805 -0.220063 2 1 0 1.911619 -1.540183 -0.799882 3 6 0 1.459937 0.516511 -0.360940 4 1 0 2.125298 0.862823 -1.148885 5 6 0 0.727802 1.468496 0.367175 6 1 0 0.880767 2.503695 0.082121 7 6 0 0.229141 -1.389586 0.533319 8 1 0 0.105519 -2.468683 0.514589 9 6 0 -1.575018 -0.546585 -0.394719 10 1 0 -1.947458 -1.009427 -1.303893 11 1 0 -2.078206 -1.100072 0.403131 12 6 0 -1.706421 0.797363 -0.059053 13 1 0 -2.075505 0.978482 0.944262 14 1 0 -1.981339 1.556075 -0.782553 15 1 0 -0.012316 -0.927355 1.482636 16 1 0 0.537303 1.268274 1.414161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893656 3.1230033 2.1135626 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0299209451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999056 0.007636 0.005243 0.042441 Ang= 4.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510205313 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0106 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 0.006888859 -0.001201252 -0.003140267 2 1 -0.001137028 -0.001409731 0.008143248 3 6 0.015338996 0.002250639 -0.004619457 4 1 0.000212167 0.000166755 0.004069884 5 6 -0.023305615 0.002346349 0.002094920 6 1 0.006260411 -0.000548422 -0.000583999 7 6 -0.013105803 0.006831463 0.004159281 8 1 0.001878945 -0.003265796 -0.000389916 9 6 0.033080314 -0.040782140 -0.018098696 10 1 -0.017213790 0.021932731 0.001885668 11 1 -0.009120263 -0.003331839 -0.005163525 12 6 -0.008481139 0.006519826 0.006013517 13 1 0.001528058 0.009773368 -0.005797283 14 1 -0.005288567 0.008706343 -0.001492857 15 1 0.005424873 -0.002141614 0.006555404 16 1 0.007039582 -0.005846681 0.006364077 ------------------------------------------------------------------- Cartesian Forces: Max 0.040782140 RMS 0.011016880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014698432 RMS 0.004949325 Search for a saddle point. Step number 7 out of a maximum of 99 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 --- -0.05190 -0.00265 0.00164 0.00518 0.01094 Eigenvalues --- 0.01278 0.01533 0.02140 0.02247 0.02591 Eigenvalues --- 0.03202 0.03333 0.03396 0.04222 0.04296 Eigenvalues --- 0.04435 0.04655 0.05277 0.05536 0.06069 Eigenvalues --- 0.07156 0.07767 0.09237 0.09925 0.10719 Eigenvalues --- 0.11073 0.15896 0.17549 0.22614 0.26568 Eigenvalues --- 0.36179 0.37984 0.38896 0.39491 0.39607 Eigenvalues --- 0.39658 0.39711 0.39766 0.39772 0.39808 Eigenvalues --- 0.40472 0.57664 Eigenvectors required to have negative eigenvalues: R10 R7 D16 D43 R14 1 0.69213 0.58977 -0.12288 -0.12077 -0.11397 D13 D7 D10 R5 R3 1 -0.11073 0.10441 0.09905 -0.09459 -0.08946 RFO step: Lambda0=5.529104927D-04 Lambda=-3.10932577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.05012841 RMS(Int)= 0.00193145 Iteration 2 RMS(Cart)= 0.00177545 RMS(Int)= 0.00099327 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00099327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05263 0.00137 0.00000 0.00161 0.00161 2.05424 R2 2.64787 0.00311 0.00000 0.00571 0.00539 2.65326 R3 2.64550 -0.00265 0.00000 -0.01280 -0.01232 2.63319 R4 2.05580 0.00140 0.00000 0.00097 0.00097 2.05677 R5 2.65401 -0.01384 0.00000 -0.01035 -0.01118 2.64282 R6 2.04954 0.00160 0.00000 0.00146 0.00146 2.05100 R7 4.83915 -0.01082 0.00000 -0.20245 -0.20263 4.63653 R8 2.04628 0.00134 0.00000 0.00060 0.00060 2.04689 R9 2.05284 0.00173 0.00000 0.00023 0.00023 2.05307 R10 4.15177 -0.01144 0.00000 0.14550 0.14575 4.29751 R11 2.04681 0.00109 0.00000 -0.00021 -0.00021 2.04661 R12 2.05236 0.00193 0.00000 0.00133 0.00133 2.05370 R13 2.06673 0.00196 0.00000 -0.00409 -0.00409 2.06264 R14 2.62946 0.00667 0.00000 -0.00554 -0.00497 2.62449 R15 2.04900 0.00182 0.00000 0.00171 0.00171 2.05070 R16 2.04813 0.00209 0.00000 0.00042 0.00042 2.04855 A1 2.07986 -0.00210 0.00000 -0.00891 -0.00955 2.07030 A2 2.08324 -0.00214 0.00000 -0.00484 -0.00545 2.07779 A3 2.11304 0.00405 0.00000 0.01196 0.01306 2.12610 A4 2.05173 -0.00142 0.00000 -0.00179 -0.00194 2.04979 A5 2.15641 0.00444 0.00000 -0.00042 -0.00056 2.15585 A6 2.06980 -0.00325 0.00000 -0.00041 -0.00047 2.06933 A7 2.02328 0.00188 0.00000 0.00571 0.00578 2.02906 A8 1.80452 -0.00331 0.00000 0.01907 0.01872 1.82324 A9 2.05742 0.00588 0.00000 0.02063 0.02071 2.07813 A10 1.91822 -0.00012 0.00000 -0.02126 -0.02079 1.89743 A11 2.04364 -0.00197 0.00000 -0.01040 -0.01100 2.03265 A12 1.51601 -0.00629 0.00000 -0.02494 -0.02542 1.49059 A13 2.03494 0.00387 0.00000 0.01674 0.01582 2.05076 A14 1.82336 -0.00345 0.00000 -0.02231 -0.02256 1.80080 A15 2.07231 0.00153 0.00000 0.01557 0.01497 2.08727 A16 1.85503 -0.00081 0.00000 0.01368 0.01439 1.86942 A17 1.99727 -0.00088 0.00000 0.00330 0.00296 2.00023 A18 1.59421 -0.00339 0.00000 -0.05051 -0.05059 1.54362 A19 2.06201 -0.00532 0.00000 0.03517 0.02985 2.09186 A20 1.44595 -0.00336 0.00000 -0.00302 -0.00170 1.44426 A21 1.92437 0.00056 0.00000 -0.04202 -0.04337 1.88100 A22 1.81033 0.00249 0.00000 0.05580 0.05559 1.86591 A23 2.19097 -0.00150 0.00000 -0.04723 -0.04803 2.14294 A24 1.84354 0.01190 0.00000 0.05619 0.05633 1.89987 A25 1.77575 0.00383 0.00000 0.06828 0.06942 1.84517 A26 1.69691 -0.00468 0.00000 -0.05054 -0.05202 1.64489 A27 1.74037 -0.00747 0.00000 -0.04462 -0.04510 1.69527 A28 2.00061 0.00340 0.00000 0.00584 0.00672 2.00733 A29 2.14011 0.00085 0.00000 0.00590 0.00640 2.14650 A30 1.99810 0.00030 0.00000 0.00066 -0.00108 1.99702 D1 0.14101 -0.00100 0.00000 -0.01964 -0.01959 0.12142 D2 -3.11227 -0.00370 0.00000 -0.04732 -0.04754 3.12338 D3 -2.87249 0.00091 0.00000 -0.00314 -0.00260 -2.87509 D4 0.15742 -0.00179 0.00000 -0.03082 -0.03055 0.12687 D5 0.02669 0.00056 0.00000 0.01306 0.01276 0.03945 D6 -2.01431 0.00185 0.00000 0.00240 0.00211 -2.01219 D7 2.52820 0.00742 0.00000 0.07060 0.07095 2.59915 D8 3.03995 -0.00135 0.00000 -0.00376 -0.00459 3.03536 D9 0.99895 -0.00006 0.00000 -0.01442 -0.01524 0.98371 D10 -0.74173 0.00552 0.00000 0.05378 0.05360 -0.68813 D11 -3.02589 0.00384 0.00000 0.00161 0.00200 -3.02388 D12 -0.92584 0.00242 0.00000 -0.00827 -0.00743 -0.93327 D13 0.70727 -0.00511 0.00000 -0.02130 -0.02101 0.68626 D14 0.00294 0.00123 0.00000 -0.02642 -0.02633 -0.02339 D15 2.10298 -0.00019 0.00000 -0.03630 -0.03576 2.06722 D16 -2.54709 -0.00772 0.00000 -0.04933 -0.04934 -2.59644 D17 0.40306 0.00173 0.00000 0.02430 0.02457 0.42762 D18 2.44664 0.00486 0.00000 0.03234 0.03127 2.47791 D19 -1.80398 0.00228 0.00000 0.01005 0.01078 -1.79321 D20 2.57330 0.00192 0.00000 0.03117 0.03134 2.60463 D21 -1.66630 0.00504 0.00000 0.03922 0.03804 -1.62826 D22 0.36626 0.00246 0.00000 0.01692 0.01755 0.38381 D23 -1.65520 -0.00260 0.00000 0.00782 0.00836 -1.64684 D24 0.38839 0.00053 0.00000 0.01587 0.01506 0.40345 D25 2.42095 -0.00205 0.00000 -0.00643 -0.00543 2.41552 D26 1.39406 -0.00304 0.00000 -0.04976 -0.05224 1.34181 D27 -3.11285 -0.00188 0.00000 0.01138 0.01052 -3.10233 D28 -1.29653 0.00962 0.00000 0.07181 0.07107 -1.22546 D29 -0.76756 -0.00531 0.00000 -0.06437 -0.06582 -0.83338 D30 1.00872 -0.00414 0.00000 -0.00323 -0.00306 1.00566 D31 2.82504 0.00735 0.00000 0.05720 0.05749 2.88253 D32 -2.79163 -0.00311 0.00000 -0.05317 -0.05419 -2.84582 D33 -1.01536 -0.00194 0.00000 0.00797 0.00857 -1.00678 D34 0.80097 0.00956 0.00000 0.06840 0.06912 0.87009 D35 0.46539 -0.00253 0.00000 -0.04158 -0.04095 0.42444 D36 -1.34428 -0.00026 0.00000 -0.02117 -0.01997 -1.36425 D37 2.38065 -0.00875 0.00000 -0.04406 -0.04226 2.33838 D38 -2.18432 0.01243 0.00000 0.06477 0.06206 -2.12226 D39 2.28920 0.01470 0.00000 0.08518 0.08304 2.37223 D40 -0.26906 0.00621 0.00000 0.06229 0.06075 -0.20832 D41 2.00160 -0.00179 0.00000 -0.03591 -0.03694 1.96465 D42 0.19193 0.00048 0.00000 -0.01550 -0.01597 0.17596 D43 -2.36634 -0.00801 0.00000 -0.03839 -0.03825 -2.40459 Item Value Threshold Converged? Maximum Force 0.014698 0.000450 NO RMS Force 0.004949 0.000300 NO Maximum Displacement 0.184690 0.001800 NO RMS Displacement 0.050523 0.001200 NO Predicted change in Energy=-1.016752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.831552 0.712245 -0.305976 2 1 0 -4.917229 0.708900 -0.251314 3 6 0 -3.146351 1.898575 0.001372 4 1 0 -3.731336 2.728700 0.392893 5 6 0 -1.752524 2.011882 -0.015208 6 1 0 -1.342494 2.947869 0.350539 7 6 0 -3.160654 -0.491944 -0.509574 8 1 0 -3.763613 -1.385769 -0.643224 9 6 0 -1.982768 -0.761366 1.417014 10 1 0 -2.488950 -1.097398 2.318085 11 1 0 -1.617597 -1.654223 0.906290 12 6 0 -0.972425 0.191408 1.432961 13 1 0 -0.112498 -0.041309 0.813289 14 1 0 -0.747161 0.798270 2.302519 15 1 0 -2.221812 -0.496457 -1.049463 16 1 0 -1.193213 1.512677 -0.797008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087057 0.000000 3 C 1.404045 2.148299 0.000000 4 H 2.136481 2.429184 1.088395 0.000000 5 C 2.469000 3.430578 1.398522 2.143844 0.000000 6 H 3.409464 4.260745 2.115854 2.399249 1.085343 7 C 1.393422 2.143427 2.444555 3.393033 2.914854 8 H 2.126033 2.423234 3.403444 4.243046 3.997864 9 C 2.925444 3.681856 3.230054 4.035700 3.129725 10 H 3.458769 3.970021 3.843850 4.459698 3.956539 11 H 3.459965 4.220423 3.972195 4.893003 3.782550 12 C 3.386707 4.320424 3.112847 3.889882 2.453543 13 H 3.956256 4.978116 3.691425 4.576644 2.755302 14 H 4.040434 4.890758 3.501722 4.034666 2.802760 15 H 2.145926 3.058627 2.774023 3.841964 2.753485 16 H 2.800471 3.848654 2.145012 3.055592 1.083165 6 7 8 9 10 6 H 0.000000 7 C 3.984698 0.000000 8 H 5.062589 1.086437 0.000000 9 C 3.912256 2.274147 2.793898 0.000000 10 H 4.642174 2.968740 3.236862 1.086769 0.000000 11 H 4.643683 2.395118 2.660535 1.091504 1.749993 12 C 2.984404 3.004790 3.819524 1.388822 2.178145 13 H 3.265305 3.353252 4.154473 2.093055 3.004540 14 H 2.964021 3.923960 4.748306 2.177914 2.574418 15 H 3.820549 1.083017 1.825666 2.492153 3.431162 16 H 1.843618 2.823464 3.877060 3.270560 4.265587 11 12 13 14 15 11 H 0.000000 12 C 2.024841 0.000000 13 H 2.208045 1.085185 0.000000 14 H 2.953275 1.084046 1.823595 0.000000 15 H 2.351695 2.862963 2.850651 3.884160 0.000000 16 H 3.620853 2.601396 2.485131 3.211916 2.271204 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 1.329232 -0.803341 -0.230942 2 1 0 1.976421 -1.419439 -0.850024 3 6 0 1.412820 0.592956 -0.352223 4 1 0 2.042103 0.990729 -1.146190 5 6 0 0.615416 1.480654 0.377163 6 1 0 0.697124 2.529565 0.110556 7 6 0 0.332833 -1.416659 0.525799 8 1 0 0.271733 -2.500799 0.490409 9 6 0 -1.585360 -0.608185 -0.389979 10 1 0 -1.941725 -1.004668 -1.337013 11 1 0 -2.049393 -1.203751 0.398283 12 6 0 -1.682342 0.735688 -0.053193 13 1 0 -2.021245 0.931753 0.958899 14 1 0 -1.941728 1.506514 -0.769923 15 1 0 0.032020 -0.978639 1.469503 16 1 0 0.399097 1.262060 1.415753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3480122 3.1807062 2.1306942 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4204727555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.007263 -0.001448 -0.022913 Ang= -2.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519723486 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0106 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 0.004891409 -0.001817983 -0.002638159 2 1 -0.000646355 -0.001424506 0.006779701 3 6 0.012361614 0.001165192 -0.003976635 4 1 0.000350702 -0.000154540 0.003170142 5 6 -0.018490243 0.003056874 0.001176351 6 1 0.005514992 -0.000793776 -0.000318706 7 6 -0.011651972 0.006752716 0.002128352 8 1 0.001495966 -0.002550930 0.000024620 9 6 0.032341960 -0.029493653 -0.009017371 10 1 -0.017210806 0.016751175 -0.001717365 11 1 -0.008077330 -0.002178727 -0.003959234 12 6 -0.004897050 0.002494948 0.002601369 13 1 0.000826037 0.008329355 -0.004368854 14 1 -0.005766378 0.006249338 -0.001001972 15 1 0.004597347 -0.001723074 0.006123856 16 1 0.004360108 -0.004662410 0.004993906 ------------------------------------------------------------------- Cartesian Forces: Max 0.032341960 RMS 0.008933236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012831843 RMS 0.004026840 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.05216 -0.00131 0.00189 0.00894 0.01094 Eigenvalues --- 0.01264 0.01582 0.02223 0.02285 0.02547 Eigenvalues --- 0.03136 0.03270 0.03536 0.04256 0.04356 Eigenvalues --- 0.04404 0.04597 0.05294 0.05529 0.06213 Eigenvalues --- 0.07116 0.07763 0.09241 0.09767 0.10671 Eigenvalues --- 0.11025 0.15771 0.17541 0.22584 0.26550 Eigenvalues --- 0.36165 0.37967 0.38893 0.39491 0.39608 Eigenvalues --- 0.39658 0.39710 0.39766 0.39772 0.39807 Eigenvalues --- 0.40464 0.57657 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D16 R14 1 -0.70493 -0.56894 0.12502 0.12434 0.11544 D7 D13 D10 R5 R3 1 -0.11135 0.11064 -0.10548 0.09235 0.09177 RFO step: Lambda0=1.009851865D-04 Lambda=-2.39174912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.04830784 RMS(Int)= 0.00237216 Iteration 2 RMS(Cart)= 0.00210867 RMS(Int)= 0.00094396 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00094394 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05424 0.00099 0.00000 0.00082 0.00082 2.05506 R2 2.65326 0.00206 0.00000 0.00568 0.00577 2.65903 R3 2.63319 -0.00339 0.00000 0.00638 0.00652 2.63971 R4 2.05677 0.00083 0.00000 0.00166 0.00166 2.05843 R5 2.64282 -0.01109 0.00000 -0.06273 -0.06275 2.58007 R6 2.05100 0.00129 0.00000 0.00063 0.00063 2.05163 R7 4.63653 -0.00782 0.00000 0.16533 0.16510 4.80162 R8 2.04689 0.00080 0.00000 -0.00081 -0.00081 2.04607 R9 2.05307 0.00127 0.00000 0.00199 0.00199 2.05505 R10 4.29751 -0.00849 0.00000 -0.17185 -0.17167 4.12584 R11 2.04661 0.00094 0.00000 0.00200 0.00200 2.04861 R12 2.05370 0.00141 0.00000 0.00039 0.00039 2.05409 R13 2.06264 0.00093 0.00000 -0.00102 -0.00102 2.06163 R14 2.62449 0.00407 0.00000 -0.00144 -0.00151 2.62299 R15 2.05070 0.00136 0.00000 0.00091 0.00091 2.05161 R16 2.04855 0.00150 0.00000 -0.00069 -0.00069 2.04786 A1 2.07030 -0.00124 0.00000 -0.00587 -0.00579 2.06452 A2 2.07779 -0.00157 0.00000 -0.00454 -0.00451 2.07328 A3 2.12610 0.00261 0.00000 0.00763 0.00738 2.13349 A4 2.04979 -0.00120 0.00000 -0.00721 -0.00687 2.04292 A5 2.15585 0.00376 0.00000 0.01516 0.01458 2.17043 A6 2.06933 -0.00281 0.00000 -0.00804 -0.00777 2.06156 A7 2.02906 0.00175 0.00000 0.01960 0.01882 2.04788 A8 1.82324 -0.00258 0.00000 -0.04283 -0.04214 1.78110 A9 2.07813 0.00415 0.00000 0.03518 0.03171 2.10984 A10 1.89743 -0.00045 0.00000 0.01075 0.01080 1.90822 A11 2.03265 -0.00163 0.00000 -0.00086 -0.00216 2.03048 A12 1.49059 -0.00459 0.00000 -0.06468 -0.06332 1.42727 A13 2.05076 0.00277 0.00000 -0.00383 -0.00382 2.04693 A14 1.80080 -0.00224 0.00000 0.01149 0.01261 1.81341 A15 2.08727 0.00119 0.00000 0.00380 0.00297 2.09025 A16 1.86942 -0.00093 0.00000 -0.03218 -0.03301 1.83641 A17 2.00023 -0.00050 0.00000 -0.00621 -0.00578 1.99445 A18 1.54362 -0.00326 0.00000 0.03332 0.03316 1.57678 A19 2.09186 -0.00829 0.00000 -0.09289 -0.09450 1.99736 A20 1.44426 -0.00241 0.00000 0.04487 0.04402 1.48827 A21 1.88100 0.00069 0.00000 0.03624 0.03483 1.91583 A22 1.86591 0.00169 0.00000 0.03460 0.03719 1.90311 A23 2.14294 0.00104 0.00000 -0.01609 -0.02004 2.12290 A24 1.89987 0.00911 0.00000 0.03461 0.03305 1.93292 A25 1.84517 0.00252 0.00000 -0.02817 -0.02809 1.81707 A26 1.64489 -0.00381 0.00000 0.00137 0.00180 1.64668 A27 1.69527 -0.00555 0.00000 -0.03766 -0.03811 1.65716 A28 2.00733 0.00330 0.00000 0.01275 0.01253 2.01986 A29 2.14650 0.00021 0.00000 0.00463 0.00280 2.14930 A30 1.99702 0.00003 0.00000 0.01941 0.01887 2.01588 D1 0.12142 -0.00079 0.00000 -0.00827 -0.00826 0.11316 D2 3.12338 -0.00310 0.00000 -0.00984 -0.00953 3.11385 D3 -2.87509 0.00094 0.00000 0.01442 0.01396 -2.86113 D4 0.12687 -0.00138 0.00000 0.01286 0.01268 0.13955 D5 0.03945 0.00032 0.00000 0.01452 0.01472 0.05417 D6 -2.01219 0.00159 0.00000 0.04859 0.04898 -1.96321 D7 2.59915 0.00644 0.00000 0.00111 0.00085 2.60000 D8 3.03536 -0.00139 0.00000 -0.00837 -0.00770 3.02766 D9 0.98371 -0.00012 0.00000 0.02570 0.02656 1.01027 D10 -0.68813 0.00474 0.00000 -0.02178 -0.02156 -0.70970 D11 -3.02388 0.00334 0.00000 0.02033 0.02037 -3.00351 D12 -0.93327 0.00195 0.00000 0.01453 0.01426 -0.91901 D13 0.68626 -0.00376 0.00000 -0.07608 -0.07723 0.60903 D14 -0.02339 0.00113 0.00000 0.01884 0.01918 -0.00422 D15 2.06722 -0.00026 0.00000 0.01304 0.01307 2.08029 D16 -2.59644 -0.00597 0.00000 -0.07757 -0.07842 -2.67486 D17 0.42762 0.00110 0.00000 0.01858 0.01917 0.44679 D18 2.47791 0.00384 0.00000 0.02615 0.02674 2.50465 D19 -1.79321 0.00243 0.00000 0.04083 0.04104 -1.75217 D20 2.60463 0.00141 0.00000 0.02249 0.02249 2.62712 D21 -1.62826 0.00415 0.00000 0.03006 0.03006 -1.59820 D22 0.38381 0.00274 0.00000 0.04474 0.04436 0.42817 D23 -1.64684 -0.00191 0.00000 0.00055 -0.00017 -1.64701 D24 0.40345 0.00083 0.00000 0.00812 0.00740 0.41085 D25 2.41552 -0.00058 0.00000 0.02279 0.02170 2.43722 D26 1.34181 -0.00230 0.00000 -0.10535 -0.10337 1.23845 D27 -3.10233 -0.00192 0.00000 -0.04271 -0.04380 3.13706 D28 -1.22546 0.00692 0.00000 0.00576 0.00557 -1.21989 D29 -0.83338 -0.00384 0.00000 -0.09107 -0.08933 -0.92271 D30 1.00566 -0.00346 0.00000 -0.02844 -0.02976 0.97590 D31 2.88253 0.00538 0.00000 0.02004 0.01961 2.90214 D32 -2.84582 -0.00214 0.00000 -0.09174 -0.08960 -2.93542 D33 -1.00678 -0.00175 0.00000 -0.02910 -0.03003 -1.03681 D34 0.87009 0.00708 0.00000 0.01937 0.01934 0.88943 D35 0.42444 -0.00228 0.00000 -0.00821 -0.00846 0.41598 D36 -1.36425 -0.00048 0.00000 0.00041 -0.00001 -1.36426 D37 2.33838 -0.00743 0.00000 -0.07714 -0.07781 2.26057 D38 -2.12226 0.01103 0.00000 0.13705 0.13768 -1.98458 D39 2.37223 0.01283 0.00000 0.14567 0.14613 2.51837 D40 -0.20832 0.00589 0.00000 0.06812 0.06833 -0.13999 D41 1.96465 -0.00188 0.00000 0.06397 0.06462 2.02928 D42 0.17596 -0.00008 0.00000 0.07259 0.07308 0.24904 D43 -2.40459 -0.00702 0.00000 -0.00497 -0.00473 -2.40932 Item Value Threshold Converged? Maximum Force 0.012832 0.000450 NO RMS Force 0.004027 0.000300 NO Maximum Displacement 0.192776 0.001800 NO RMS Displacement 0.048532 0.001200 NO Predicted change in Energy=-8.936025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.803319 0.704465 -0.275728 2 1 0 -4.886221 0.685866 -0.177650 3 6 0 -3.128938 1.907210 0.004524 4 1 0 -3.722896 2.725284 0.410095 5 6 0 -1.773319 2.060815 -0.048246 6 1 0 -1.363206 2.997740 0.315990 7 6 0 -3.125550 -0.499760 -0.480000 8 1 0 -3.727746 -1.399429 -0.582887 9 6 0 -1.986939 -0.779751 1.361733 10 1 0 -2.590963 -1.028845 2.230426 11 1 0 -1.634502 -1.701752 0.897073 12 6 0 -0.965965 0.158126 1.429651 13 1 0 -0.091254 -0.052567 0.822070 14 1 0 -0.791385 0.782092 2.298300 15 1 0 -2.207626 -0.509537 -1.056663 16 1 0 -1.182348 1.532105 -0.785495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087493 0.000000 3 C 1.407098 2.147769 0.000000 4 H 2.135539 2.420329 1.089274 0.000000 5 C 2.452007 3.405494 1.365314 2.110082 0.000000 6 H 3.400499 4.242650 2.098589 2.377230 1.085674 7 C 1.396874 2.144081 2.455255 3.398529 2.927711 8 H 2.127541 2.419656 3.411376 4.242558 4.009853 9 C 2.860667 3.594936 3.219618 4.025472 3.178442 10 H 3.279479 3.742629 3.723504 4.323004 3.925162 11 H 3.445158 4.174856 4.006818 4.919063 3.881986 12 C 3.355202 4.269699 3.125497 3.902622 2.540910 13 H 3.944324 4.953426 3.706296 4.590751 2.837812 14 H 3.962751 4.786154 3.462868 3.991876 2.847035 15 H 2.151720 3.062110 2.795639 3.861539 2.795038 16 H 2.795414 3.847631 2.134021 3.050818 1.082736 6 7 8 9 10 6 H 0.000000 7 C 3.996494 0.000000 8 H 5.072882 1.087488 0.000000 9 C 3.968886 2.183303 2.682529 0.000000 10 H 4.624483 2.812850 3.056852 1.086977 0.000000 11 H 4.743046 2.358886 2.581347 1.090966 1.773542 12 C 3.075946 2.956922 3.755493 1.388025 2.165816 13 H 3.343403 3.332015 4.124563 2.100870 3.030698 14 H 3.027479 3.848431 4.656447 2.178500 2.553934 15 H 3.859820 1.084076 1.824044 2.443432 3.349863 16 H 1.842299 2.828045 3.887672 3.256169 4.199815 11 12 13 14 15 11 H 0.000000 12 C 2.046883 0.000000 13 H 2.259879 1.085664 0.000000 14 H 2.973847 1.083680 1.834691 0.000000 15 H 2.359435 2.858191 2.866617 3.863913 0.000000 16 H 3.673325 2.615628 2.507177 3.197682 2.300659 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 1.202706 -0.929337 -0.223244 2 1 0 1.752741 -1.617096 -0.861279 3 6 0 1.470717 0.447114 -0.339348 4 1 0 2.139637 0.755586 -1.141787 5 6 0 0.832600 1.419350 0.375947 6 1 0 1.033344 2.451119 0.104209 7 6 0 0.132305 -1.419264 0.528733 8 1 0 -0.066448 -2.487135 0.476003 9 6 0 -1.616605 -0.465963 -0.365327 10 1 0 -1.874096 -0.835982 -1.354419 11 1 0 -2.187765 -1.019334 0.381509 12 6 0 -1.611695 0.891197 -0.074279 13 1 0 -1.939453 1.160069 0.925195 14 1 0 -1.735933 1.659388 -0.828474 15 1 0 -0.103517 -0.968811 1.486178 16 1 0 0.521327 1.243613 1.397975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3634225 3.2122883 2.1438553 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1834266340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998482 0.004129 0.003711 0.054798 Ang= 6.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527549060 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0103