Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5068. 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 10-Feb-2014 ****************************************** %chk=E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen) freq am1 geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,6=9,35=1,38=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=1,7=10,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,6=9,35=1,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60896 -0.25036 0.16544 C -1.1267 1.18189 0.16622 H -0.98229 -0.79804 1.06802 H -1.76281 1.36369 1.06972 C 1.57257 2.22281 2.02579 H 2.36802 2.99713 1.87852 H 1.04715 2.45911 2.98605 C 2.1944 0.83421 2.09281 H 3.30654 0.90157 1.98056 H 1.98488 0.36315 3.0869 C 0.05735 2.16658 0.16543 H 0.65542 2.00453 -0.70689 H -0.31346 3.17027 0.16224 C 0.93104 -0.25036 0.16544 H 1.2877 0.25575 -0.70723 H 1.2877 -1.25916 0.16346 Add virtual bond connecting atoms C11 and C5 Dist= 4.54D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1198 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.54 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1198 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.523 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.4 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.547 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2554 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.8743 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 109.474 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 110.2558 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 109.8736 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 109.4724 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 107.4666 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.2564 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 111.2676 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.2576 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 111.9267 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 105.6958 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.2578 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 110.2562 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 98.7676 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 107.4643 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 116.2557 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 113.5676 calculate D2E/DX2 analytically ! ! A19 A(2,11,5) 120.0 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 106.416 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 101.4862 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.4713 calculate D2E/DX2 analytically ! ! A25 A(1,14,8) 119.7372 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 104.5019 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 103.7404 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0547 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) 120.8001 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -120.693 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0524 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 60.6016 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) -59.9192 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -179.9191 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -60.6162 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) 178.863 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 58.863 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,5) -63.597 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 59.787 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 179.787 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,5) 57.6199 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -178.9961 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) -58.9961 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 0.0487 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 118.5509 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -122.2304 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -118.4563 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0458 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 119.2646 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 120.4011 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -121.0968 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) -1.878 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,2) -179.3235 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 55.8317 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -58.6541 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,2) -59.0663 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 176.0889 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 61.6031 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,2) 60.9876 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -63.8572 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) -178.343 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,1) -55.6744 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) 67.3008 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) -178.0102 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,1) -173.4959 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) -50.5207 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) 64.1683 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,1) 61.0352 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -175.9896 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -61.3006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.608964 -0.250356 0.165437 2 6 0 -1.126702 1.181886 0.166218 3 1 0 -0.982288 -0.798040 1.068024 4 1 0 -1.762813 1.363695 1.069715 5 6 0 1.572568 2.222808 2.025794 6 1 0 2.368021 2.997132 1.878524 7 1 0 1.047151 2.459107 2.986048 8 6 0 2.194398 0.834208 2.092814 9 1 0 3.306544 0.901574 1.980555 10 1 0 1.984882 0.363149 3.086898 11 6 0 0.057350 2.166579 0.165430 12 1 0 0.655423 2.004528 -0.706893 13 1 0 -0.313462 3.170266 0.162235 14 6 0 0.931036 -0.250356 0.165437 15 1 0 1.287702 0.255755 -0.707226 16 1 0 1.287703 -1.259160 0.163464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522948 0.000000 3 H 1.119818 2.180417 0.000000 4 H 2.180424 1.119821 2.298330 0.000000 5 C 3.786364 3.439128 4.070644 3.574483 0.000000 6 H 4.726869 4.294206 5.126872 4.515095 1.119826 7 H 4.247324 3.782641 4.290274 3.573257 1.119817 8 C 3.570700 3.855173 3.715611 4.121482 1.522950 9 H 4.466856 4.798340 4.702710 5.171225 2.180454 10 H 3.954663 4.345418 3.772043 4.372109 2.180431 11 C 2.507100 1.540000 3.268714 2.185257 2.400000 12 H 2.728395 2.148263 3.699570 3.068366 2.890740 13 H 3.433364 2.148263 4.124953 2.487537 2.815606 14 C 1.540000 2.507111 2.185276 3.267981 3.160543 15 H 2.148263 2.729464 3.068363 3.700094 3.379326 16 H 2.148263 3.433375 2.486709 4.123870 3.958980 6 7 8 9 10 6 H 0.000000 7 H 1.805762 0.000000 8 C 2.180437 2.180446 0.000000 9 H 2.298391 2.922633 1.119825 0.000000 10 H 2.923154 2.298380 1.119820 1.805737 0.000000 11 C 2.993946 3.003526 3.171277 3.930926 3.937349 12 H 3.256169 3.741378 3.402419 3.932853 4.342170 13 H 3.188413 3.214178 3.933659 4.643027 4.660037 14 C 3.942813 3.912866 2.546987 3.203847 3.165741 15 H 3.920247 4.307308 2.999488 3.423006 3.859141 16 H 4.714291 4.674437 2.987755 3.470780 3.415321 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.570001 2.433398 3.639979 0.000000 15 H 2.434450 1.859566 3.437160 1.070000 0.000000 16 H 3.639981 3.436416 4.709941 1.070000 1.747303 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 1.693266 0.738722 0.338909 2 6 0 1.650795 -0.783601 0.329074 3 1 0 1.618865 1.121863 1.388509 4 1 0 1.553772 -1.175497 1.373585 5 6 0 -1.784423 -0.748994 0.168810 6 1 0 -2.535649 -1.181352 -0.540230 7 1 0 -2.014599 -1.150662 1.188452 8 6 0 -1.873220 0.771365 0.168566 9 1 0 -2.670252 1.113094 -0.539931 10 1 0 -2.147797 1.143855 1.188299 11 6 0 0.456913 -1.268578 -0.514161 12 1 0 0.558680 -0.908628 -1.516647 13 1 0 0.435365 -2.338346 -0.519769 14 6 0 0.527821 1.300384 -0.496480 15 1 0 0.610087 0.950186 -1.504197 16 1 0 0.564617 2.369703 -0.486372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880133 2.4817250 1.8715397 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7081603783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.374568157121 A.U. after 18 cycles NFock= 17 Conv=0.85D-09 -V/T= 1.0180 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.40D-03 Max=3.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.07D-03 Max=1.08D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-04 Max=1.94D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.42D-05 Max=3.65D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-05 Max=1.00D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.62D-06 Max=2.63D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=5.45D-07 Max=3.89D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 46 RMS=8.94D-08 Max=6.03D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 4 RMS=1.28D-08 Max=7.87D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) Virtual (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 -- -1.26473 -1.14403 -1.03371 -0.88850 -0.79911 Alpha occ. eigenvalues -- -0.68597 -0.58437 -0.54924 -0.50079 -0.49636 Alpha occ. eigenvalues -- -0.46619 -0.44732 -0.43687 -0.42072 -0.40810 Alpha occ. eigenvalues -- -0.32292 -0.31210 Alpha virt. eigenvalues -- -0.02907 -0.00925 0.04533 0.14561 0.15210 Alpha virt. eigenvalues -- 0.16183 0.16679 0.16841 0.16997 0.17145 Alpha virt. eigenvalues -- 0.17621 0.18298 0.18421 0.18752 0.18769 Alpha virt. eigenvalues -- 0.20002 0.20213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158669 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.883511 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.883969 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.193922 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897006 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.898535 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.199760 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.896221 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898097 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136304 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907219 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.921243 0.000000 0.000000 0.000000 14 C 0.000000 4.139146 0.000000 0.000000 15 H 0.000000 0.000000 0.907715 0.000000 16 H 0.000000 0.000000 0.000000 0.919652 Mulliken charges: 1 1 C -0.159031 2 C -0.158669 3 H 0.116489 4 H 0.116031 5 C -0.193922 6 H 0.102994 7 H 0.101465 8 C -0.199760 9 H 0.103779 10 H 0.101903 11 C -0.136304 12 H 0.092781 13 H 0.078757 14 C -0.139146 15 H 0.092285 16 H 0.080348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042542 2 C -0.042638 5 C 0.010537 8 C 0.005922 11 C 0.035233 14 C 0.033487 APT charges: 1 1 C -0.159031 2 C -0.158669 3 H 0.116489 4 H 0.116031 5 C -0.193922 6 H 0.102994 7 H 0.101465 8 C -0.199760 9 H 0.103779 10 H 0.101903 11 C -0.136304 12 H 0.092781 13 H 0.078757 14 C -0.139146 15 H 0.092285 16 H 0.080348 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.042542 2 C -0.042638 5 C 0.010537 8 C 0.005922 11 C 0.035233 14 C 0.033487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0492 Y= -0.0927 Z= 0.3754 Tot= 2.0854 N-N= 1.347081603783D+02 E-N=-2.263397769088D+02 KE=-2.080532131119D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.228 -5.828 67.355 13.651 -0.523 32.206 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 0.112714557 0.100010332 0.064048745 2 6 0.148481532 -0.006861356 0.063695572 3 1 -0.011124118 -0.011704861 -0.026846951 4 1 -0.016059582 0.001920590 -0.026838879 5 6 0.070778303 -0.109551645 0.033647596 6 1 -0.021106544 -0.002753000 -0.025916465 7 1 -0.020009822 -0.002468163 -0.026007504 8 6 -0.036449485 0.133324315 0.025556945 9 1 -0.015442924 -0.016406862 -0.026117111 10 1 -0.014596251 -0.015694201 -0.025832953 11 6 -0.128934677 -0.060498502 -0.027751052 12 1 0.031884652 -0.002369506 -0.004475639 13 1 0.001760841 0.026102260 0.019401591 14 6 -0.143712621 -0.037146962 -0.033089843 15 1 0.023274026 0.022539519 -0.004054093 16 1 0.018542112 -0.018441957 0.020580042 ------------------------------------------------------------------- Cartesian Forces: Max 0.148481532 RMS 0.055114835 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.123618457 RMS 0.026979417 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 --- -0.11217 -0.01229 0.00068 0.00605 0.00941 Eigenvalues --- 0.00995 0.01322 0.01499 0.01712 0.02014 Eigenvalues --- 0.02723 0.02848 0.03242 0.03370 0.03430 Eigenvalues --- 0.03575 0.03945 0.04160 0.04687 0.05209 Eigenvalues --- 0.05714 0.05989 0.06148 0.06707 0.07487 Eigenvalues --- 0.08201 0.14184 0.15944 0.20197 0.23667 Eigenvalues --- 0.28569 0.30714 0.30791 0.32056 0.32735 Eigenvalues --- 0.33597 0.36222 0.38575 0.38703 0.42086 Eigenvalues --- 0.42399 0.44110 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R5 1 -0.64030 -0.61829 -0.19000 0.18320 0.17068 R3 A23 A29 A25 D18 1 0.15612 0.08401 0.07671 -0.07362 -0.06779 RFO step: Lambda0=3.792684293D-03 Lambda=-1.90274684D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.05250019 RMS(Int)= 0.00188359 Iteration 2 RMS(Cart)= 0.00251250 RMS(Int)= 0.00051179 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00051179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87795 -0.06347 0.00000 -0.03802 -0.03770 2.84025 R2 2.11615 -0.01221 0.00000 -0.00444 -0.00444 2.11171 R3 2.91018 -0.12362 0.00000 -0.07841 -0.07881 2.83136 R4 2.11615 -0.01222 0.00000 -0.00442 -0.00442 2.11173 R5 2.91018 -0.11976 0.00000 -0.09844 -0.09779 2.81238 R6 2.11617 -0.01349 0.00000 -0.00752 -0.00752 2.10864 R7 2.11615 -0.01343 0.00000 -0.00674 -0.00674 2.10941 R8 2.87796 -0.10690 0.00000 -0.06689 -0.06719 2.81076 R9 4.53534 -0.02803 0.00000 0.05286 0.05287 4.58822 R10 2.11616 -0.01371 0.00000 -0.00709 -0.00709 2.10907 R11 2.11615 -0.01360 0.00000 -0.00679 -0.00679 2.10936 R12 4.81311 -0.02511 0.00000 -0.21508 -0.21526 4.59785 R13 2.02201 0.02183 0.00000 0.01215 0.01215 2.03415 R14 2.02201 0.02382 0.00000 0.01180 0.01180 2.03381 R15 2.02201 0.02173 0.00000 0.01182 0.01182 2.03382 R16 2.02201 0.02353 0.00000 0.01305 0.01305 2.03505 A1 1.92432 -0.00177 0.00000 0.00249 0.00228 1.92660 A2 1.91767 0.01812 0.00000 0.02350 0.02349 1.94116 A3 1.91068 0.01144 0.00000 0.01030 0.00999 1.92067 A4 1.92433 -0.00139 0.00000 0.00042 -0.00055 1.92378 A5 1.91766 0.01921 0.00000 0.02036 0.02153 1.93919 A6 1.91065 0.01029 0.00000 0.02378 0.02312 1.93377 A7 1.87565 0.01145 0.00000 0.01402 0.01328 1.88893 A8 1.92434 0.01222 0.00000 0.02190 0.02164 1.94598 A9 1.94199 -0.01922 0.00000 -0.02364 -0.02305 1.91893 A10 1.92436 0.00548 0.00000 0.01338 0.01346 1.93782 A11 1.95349 -0.01737 0.00000 -0.02274 -0.02321 1.93028 A12 1.84474 0.00761 0.00000 -0.00240 -0.00255 1.84219 A13 1.92436 0.01035 0.00000 0.01157 0.01245 1.93681 A14 1.92433 0.00430 0.00000 0.00869 0.00884 1.93317 A15 1.72382 0.00848 0.00000 0.02968 0.02951 1.75333 A16 1.87561 0.01294 0.00000 0.01770 0.01665 1.89225 A17 2.02904 -0.01767 0.00000 -0.03372 -0.03463 1.99441 A18 1.98213 -0.01733 0.00000 -0.03083 -0.03063 1.95150 A19 2.09440 -0.03752 0.00000 -0.07766 -0.07749 2.01690 A20 1.91063 0.02429 0.00000 0.03383 0.03216 1.94280 A21 1.91063 0.02186 0.00000 0.03674 0.03625 1.94688 A22 1.85731 -0.00936 0.00000 -0.01075 -0.01073 1.84658 A23 1.77127 -0.00165 0.00000 0.01414 0.01490 1.78617 A24 1.91063 0.00207 0.00000 0.00575 0.00493 1.91557 A25 2.08981 -0.03971 0.00000 -0.02259 -0.02212 2.06768 A26 1.91063 0.02455 0.00000 0.02898 0.02829 1.93892 A27 1.91063 0.02357 0.00000 0.02015 0.01998 1.93061 A28 1.82390 -0.00984 0.00000 -0.01644 -0.01620 1.80770 A29 1.81061 -0.00119 0.00000 -0.01291 -0.01310 1.79752 A30 1.91063 0.00221 0.00000 0.00075 0.00023 1.91086 D1 0.00095 -0.00024 0.00000 0.01526 0.01528 0.01624 D2 2.10836 0.02404 0.00000 0.05822 0.05841 2.16677 D3 -2.10649 -0.02500 0.00000 -0.01428 -0.01445 -2.12094 D4 0.00091 -0.00073 0.00000 0.02868 0.02868 0.02960 D5 1.05770 0.00047 0.00000 0.01779 0.01820 1.07590 D6 -1.04579 0.02225 0.00000 0.03198 0.03270 -1.01309 D7 -3.14018 -0.00993 0.00000 0.00098 0.00115 -3.13903 D8 -1.05795 -0.01608 0.00000 -0.00671 -0.00675 -1.06470 D9 3.12175 0.00570 0.00000 0.00748 0.00775 3.12950 D10 1.02735 -0.02648 0.00000 -0.02352 -0.02379 1.00356 D11 -1.10998 -0.00138 0.00000 0.02067 0.02011 -1.08987 D12 1.04348 -0.02226 0.00000 -0.02562 -0.02666 1.01682 D13 3.13788 0.00854 0.00000 0.02464 0.02509 -3.12022 D14 1.00566 0.01560 0.00000 0.04922 0.04927 1.05492 D15 -3.12407 -0.00528 0.00000 0.00293 0.00249 -3.12158 D16 -1.02968 0.02552 0.00000 0.05318 0.05424 -0.97543 D17 0.00085 -0.00024 0.00000 -0.00053 -0.00033 0.00052 D18 2.06910 0.02481 0.00000 0.03386 0.03411 2.10321 D19 -2.13332 0.01115 0.00000 0.01739 0.01806 -2.11526 D20 -2.06745 -0.02534 0.00000 -0.03971 -0.03984 -2.10729 D21 0.00080 -0.00028 0.00000 -0.00532 -0.00540 -0.00460 D22 2.08156 -0.01395 0.00000 -0.02179 -0.02145 2.06011 D23 2.10140 -0.01209 0.00000 -0.01836 -0.01779 2.08360 D24 -2.11354 0.01296 0.00000 0.01603 0.01664 -2.09689 D25 -0.03278 -0.00071 0.00000 -0.00044 0.00059 -0.03218 D26 -3.12979 0.00119 0.00000 -0.01188 -0.01127 -3.14106 D27 0.97445 0.00465 0.00000 0.01020 0.00963 0.98408 D28 -1.02371 0.00641 0.00000 0.00183 0.00192 -1.02179 D29 -1.03090 -0.00941 0.00000 -0.02594 -0.02513 -1.05603 D30 3.07333 -0.00595 0.00000 -0.00385 -0.00423 3.06910 D31 1.07518 -0.00419 0.00000 -0.01223 -0.01194 1.06324 D32 1.06443 -0.00767 0.00000 -0.02389 -0.02321 1.04123 D33 -1.11452 -0.00420 0.00000 -0.00180 -0.00231 -1.11683 D34 -3.11267 -0.00245 0.00000 -0.01018 -0.01002 -3.12269 D35 -0.97170 0.00683 0.00000 -0.00395 -0.00349 -0.97520 D36 1.17462 0.00434 0.00000 0.00550 0.00581 1.18044 D37 -3.10686 0.00249 0.00000 -0.00518 -0.00500 -3.11186 D38 -3.02807 -0.00330 0.00000 -0.02211 -0.02138 -3.04946 D39 -0.88175 -0.00579 0.00000 -0.01266 -0.01208 -0.89383 D40 1.11995 -0.00764 0.00000 -0.02334 -0.02289 1.09706 D41 1.06527 0.00982 0.00000 0.01083 0.01077 1.07603 D42 -3.07160 0.00733 0.00000 0.02029 0.02008 -3.05152 D43 -1.06990 0.00548 0.00000 0.00961 0.00926 -1.06064 Item Value Threshold Converged? Maximum Force 0.123618 0.000015 NO RMS Force 0.026979 0.000010 NO Maximum Displacement 0.134322 0.000060 NO RMS Displacement 0.054347 0.000040 NO Predicted change in Energy=-5.504380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544751 -0.214182 0.220832 2 6 0 -1.078363 1.190755 0.200645 3 1 0 -0.922060 -0.761014 1.119360 4 1 0 -1.717971 1.373994 1.098468 5 6 0 1.558957 2.184150 2.013312 6 1 0 2.346851 2.959955 1.863443 7 1 0 1.015722 2.416606 2.960345 8 6 0 2.141706 0.816281 2.054240 9 1 0 3.249937 0.850260 1.926628 10 1 0 1.913802 0.318013 3.026737 11 6 0 0.028189 2.183352 0.128681 12 1 0 0.638150 2.026706 -0.744305 13 1 0 -0.345181 3.192734 0.135203 14 6 0 0.953408 -0.225567 0.204274 15 1 0 1.335076 0.286960 -0.661732 16 1 0 1.325075 -1.236230 0.216346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502996 0.000000 3 H 1.117471 2.162839 0.000000 4 H 2.160785 1.117479 2.278633 0.000000 5 C 3.659312 3.350829 3.953300 3.497364 0.000000 6 H 4.597246 4.198459 5.008498 4.429813 1.115846 7 H 4.106221 3.674758 4.152287 3.467954 1.116249 8 C 3.411787 3.734286 3.570507 4.015178 1.487392 9 H 4.294465 4.672166 4.544606 5.063621 2.155502 10 H 3.768397 4.207319 3.583922 4.245362 2.153001 11 C 2.466763 1.488250 3.248648 2.155139 2.427979 12 H 2.711516 2.130297 3.698498 3.061561 2.911550 13 H 3.413830 2.133017 4.115031 2.473914 2.858370 14 C 1.498293 2.476707 2.154406 3.239513 3.073441 15 H 2.136308 2.717578 3.060262 3.687960 3.287143 16 H 2.130927 3.415702 2.467971 4.105062 3.870760 6 7 8 9 10 6 H 0.000000 7 H 1.808405 0.000000 8 C 2.161903 2.156364 0.000000 9 H 2.295728 2.917829 1.116071 0.000000 10 H 2.919014 2.283648 1.116227 1.810742 0.000000 11 C 2.998117 3.007981 3.169166 3.922933 3.928582 12 H 3.254376 3.744198 3.399656 3.916547 4.332168 13 H 3.207497 3.230458 3.938888 4.649867 4.661330 14 C 3.852541 3.818493 2.433079 3.065608 3.030534 15 H 3.813804 4.213884 2.882245 3.268579 3.733724 16 H 4.622220 4.579131 2.873594 3.314151 3.265053 11 12 13 14 15 11 C 0.000000 12 H 1.076427 0.000000 13 H 1.076244 1.760710 0.000000 14 C 2.581596 2.464127 3.657306 0.000000 15 H 2.434956 1.875964 3.449913 1.076253 0.000000 16 H 3.658297 3.470081 4.734138 1.076903 1.758188 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 1.580797 0.791356 0.334537 2 6 0 1.623278 -0.711005 0.344767 3 1 0 1.494742 1.185449 1.376662 4 1 0 1.542101 -1.092640 1.391918 5 6 0 -1.722858 -0.774636 0.179290 6 1 0 -2.449240 -1.247624 -0.523394 7 1 0 -1.919880 -1.170834 1.204093 8 6 0 -1.825100 0.708984 0.151854 9 1 0 -2.610264 1.042015 -0.568023 10 1 0 -2.081922 1.106682 1.162716 11 6 0 0.548638 -1.283388 -0.511046 12 1 0 0.630939 -0.936571 -1.526742 13 1 0 0.559246 -2.359413 -0.492102 14 6 0 0.444062 1.296069 -0.500916 15 1 0 0.517092 0.935881 -1.512476 16 1 0 0.424285 2.372787 -0.503560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6067291 2.6345879 1.9626985 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9860595539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.007110 0.002051 -0.017967 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.319973356716 A.U. after 16 cycles NFock= 15 Conv=0.69D-09 -V/T= 1.0153 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 0.095632728 0.085874937 0.060243356 2 6 0.127552114 -0.002714469 0.057626699 3 1 -0.011958965 -0.013410758 -0.024616789 4 1 -0.018004267 0.001765006 -0.024587105 5 6 0.061200368 -0.094205288 0.030424220 6 1 -0.019503456 -0.000357357 -0.025109654 7 1 -0.020163252 -0.000172147 -0.023932660 8 6 -0.029832550 0.114859301 0.023789418 9 1 -0.013281468 -0.016141899 -0.025119858 10 1 -0.013531599 -0.016138828 -0.023631217 11 6 -0.110590810 -0.048591216 -0.027427162 12 1 0.028754700 -0.000933736 -0.001636246 13 1 0.003556511 0.021679707 0.018419819 14 6 -0.117887153 -0.037428122 -0.033054933 15 1 0.021275213 0.019767079 -0.000921842 16 1 0.016781887 -0.013852211 0.019533953 ------------------------------------------------------------------- Cartesian Forces: Max 0.127552114 RMS 0.047642033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100869594 RMS 0.022840616 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 --- -0.11313 -0.01318 0.00068 0.00604 0.00941 Eigenvalues --- 0.00995 0.01322 0.01499 0.01711 0.02014 Eigenvalues --- 0.02699 0.02847 0.03192 0.03364 0.03423 Eigenvalues --- 0.03577 0.03970 0.04166 0.04689 0.05207 Eigenvalues --- 0.05710 0.05990 0.06142 0.06860 0.07486 Eigenvalues --- 0.08184 0.14176 0.16299 0.20924 0.23688 Eigenvalues --- 0.28563 0.30714 0.30792 0.32053 0.32736 Eigenvalues --- 0.33597 0.36219 0.38575 0.38716 0.42154 Eigenvalues --- 0.42398 0.44701 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 -0.63507 -0.62634 -0.19090 0.18226 0.17017 R3 A23 A29 A25 A19 1 0.15494 0.08448 0.07520 -0.07313 -0.07161 RFO step: Lambda0=1.260625295D-03 Lambda=-1.56228215D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.05297060 RMS(Int)= 0.00133564 Iteration 2 RMS(Cart)= 0.00150493 RMS(Int)= 0.00063949 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00063949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84025 -0.04828 0.00000 -0.02896 -0.02855 2.81170 R2 2.11171 -0.00919 0.00000 -0.00394 -0.00394 2.10777 R3 2.83136 -0.10087 0.00000 -0.07014 -0.07056 2.76081 R4 2.11173 -0.00916 0.00000 -0.00388 -0.00388 2.10785 R5 2.81238 -0.09593 0.00000 -0.08396 -0.08322 2.72916 R6 2.10864 -0.01065 0.00000 -0.00725 -0.00725 2.10139 R7 2.10941 -0.01053 0.00000 -0.00648 -0.00648 2.10292 R8 2.81076 -0.08613 0.00000 -0.06457 -0.06497 2.74579 R9 4.58822 -0.02555 0.00000 0.08429 0.08432 4.67253 R10 2.10907 -0.01081 0.00000 -0.00663 -0.00663 2.10244 R11 2.10936 -0.01062 0.00000 -0.00632 -0.00632 2.10304 R12 4.59785 -0.02532 0.00000 -0.20533 -0.20557 4.39228 R13 2.03415 0.01776 0.00000 0.01077 0.01077 2.04492 R14 2.03381 0.01921 0.00000 0.01016 0.01016 2.04397 R15 2.03382 0.01770 0.00000 0.01079 0.01079 2.04462 R16 2.03505 0.01901 0.00000 0.01185 0.01185 2.04690 A1 1.92660 -0.00149 0.00000 0.00372 0.00333 1.92994 A2 1.94116 0.01688 0.00000 0.02388 0.02389 1.96505 A3 1.92067 0.01074 0.00000 0.01340 0.01302 1.93370 A4 1.92378 -0.00172 0.00000 0.00075 -0.00041 1.92337 A5 1.93919 0.01809 0.00000 0.02319 0.02443 1.96361 A6 1.93377 0.00989 0.00000 0.02492 0.02403 1.95780 A7 1.88893 0.00968 0.00000 0.01668 0.01540 1.90433 A8 1.94598 0.01213 0.00000 0.02622 0.02585 1.97183 A9 1.91893 -0.01841 0.00000 -0.02957 -0.02889 1.89005 A10 1.93782 0.00618 0.00000 0.01898 0.01894 1.95676 A11 1.93028 -0.01740 0.00000 -0.03098 -0.03142 1.89886 A12 1.84219 0.00685 0.00000 -0.00318 -0.00340 1.83878 A13 1.93681 0.01082 0.00000 0.01748 0.01849 1.95530 A14 1.93317 0.00496 0.00000 0.01461 0.01483 1.94800 A15 1.75333 0.00883 0.00000 0.03111 0.03080 1.78413 A16 1.89225 0.01108 0.00000 0.01955 0.01779 1.91004 A17 1.99441 -0.01830 0.00000 -0.04322 -0.04422 1.95019 A18 1.95150 -0.01724 0.00000 -0.03806 -0.03794 1.91356 A19 2.01690 -0.03550 0.00000 -0.08155 -0.08124 1.93567 A20 1.94280 0.02130 0.00000 0.03423 0.03199 1.97479 A21 1.94688 0.02002 0.00000 0.03848 0.03774 1.98462 A22 1.84658 -0.00890 0.00000 -0.01685 -0.01672 1.82986 A23 1.78617 -0.00042 0.00000 0.01503 0.01583 1.80199 A24 1.91557 0.00107 0.00000 0.00831 0.00736 1.92293 A25 2.06768 -0.03613 0.00000 -0.02050 -0.01994 2.04774 A26 1.93892 0.02194 0.00000 0.03056 0.02974 1.96867 A27 1.93061 0.02147 0.00000 0.02200 0.02174 1.95236 A28 1.80770 -0.00915 0.00000 -0.02106 -0.02084 1.78686 A29 1.79752 -0.00137 0.00000 -0.01779 -0.01798 1.77953 A30 1.91086 0.00141 0.00000 0.00247 0.00175 1.91261 D1 0.01624 0.00009 0.00000 0.01797 0.01798 0.03422 D2 2.16677 0.02405 0.00000 0.06638 0.06654 2.23331 D3 -2.12094 -0.02415 0.00000 -0.01810 -0.01835 -2.13929 D4 0.02960 -0.00019 0.00000 0.03031 0.03020 0.05980 D5 1.07590 0.00130 0.00000 0.02107 0.02149 1.09739 D6 -1.01309 0.02248 0.00000 0.03945 0.04024 -0.97285 D7 -3.13903 -0.00902 0.00000 0.00035 0.00051 -3.13852 D8 -1.06470 -0.01578 0.00000 -0.00925 -0.00935 -1.07405 D9 3.12950 0.00541 0.00000 0.00912 0.00940 3.13890 D10 1.00356 -0.02610 0.00000 -0.02997 -0.03033 0.97323 D11 -1.08987 -0.00134 0.00000 0.02220 0.02150 -1.06837 D12 1.01682 -0.02260 0.00000 -0.03343 -0.03467 0.98215 D13 -3.12022 0.00865 0.00000 0.02985 0.03028 -3.08994 D14 1.05492 0.01612 0.00000 0.05702 0.05706 1.11199 D15 -3.12158 -0.00513 0.00000 0.00139 0.00089 -3.12068 D16 -0.97543 0.02611 0.00000 0.06467 0.06584 -0.90959 D17 0.00052 -0.00006 0.00000 -0.00006 0.00019 0.00071 D18 2.10321 0.02442 0.00000 0.04598 0.04640 2.14961 D19 -2.11526 0.01139 0.00000 0.02486 0.02567 -2.08960 D20 -2.10729 -0.02490 0.00000 -0.05222 -0.05252 -2.15981 D21 -0.00460 -0.00042 0.00000 -0.00618 -0.00631 -0.01091 D22 2.06011 -0.01345 0.00000 -0.02730 -0.02704 2.03307 D23 2.08360 -0.01149 0.00000 -0.02339 -0.02285 2.06075 D24 -2.09689 0.01299 0.00000 0.02264 0.02335 -2.07354 D25 -0.03218 -0.00005 0.00000 0.00153 0.00262 -0.02956 D26 -3.14106 0.00156 0.00000 -0.01110 -0.01041 3.13171 D27 0.98408 0.00425 0.00000 0.01131 0.01050 0.99457 D28 -1.02179 0.00656 0.00000 0.00219 0.00224 -1.01955 D29 -1.05603 -0.00911 0.00000 -0.02874 -0.02771 -1.08374 D30 3.06910 -0.00641 0.00000 -0.00633 -0.00679 3.06231 D31 1.06324 -0.00411 0.00000 -0.01544 -0.01505 1.04819 D32 1.04123 -0.00702 0.00000 -0.02465 -0.02381 1.01742 D33 -1.11683 -0.00433 0.00000 -0.00224 -0.00290 -1.11972 D34 -3.12269 -0.00202 0.00000 -0.01135 -0.01116 -3.13385 D35 -0.97520 0.00651 0.00000 -0.00493 -0.00445 -0.97965 D36 1.18044 0.00438 0.00000 0.00472 0.00501 1.18545 D37 -3.11186 0.00211 0.00000 -0.00671 -0.00652 -3.11839 D38 -3.04946 -0.00340 0.00000 -0.02505 -0.02407 -3.07353 D39 -0.89383 -0.00553 0.00000 -0.01539 -0.01461 -0.90843 D40 1.09706 -0.00779 0.00000 -0.02683 -0.02614 1.07092 D41 1.07603 0.00988 0.00000 0.01310 0.01287 1.08890 D42 -3.05152 0.00776 0.00000 0.02276 0.02233 -3.02919 D43 -1.06064 0.00549 0.00000 0.01133 0.01079 -1.04984 Item Value Threshold Converged? Maximum Force 0.100870 0.000015 NO RMS Force 0.022841 0.000010 NO Maximum Displacement 0.124770 0.000060 NO RMS Displacement 0.053769 0.000040 NO Predicted change in Energy=-4.777769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483111 -0.180455 0.275388 2 6 0 -1.036004 1.200182 0.231087 3 1 0 -0.868576 -0.728688 1.166984 4 1 0 -1.683463 1.384529 1.120462 5 6 0 1.552671 2.146151 2.006423 6 1 0 2.329682 2.925669 1.847781 7 1 0 0.986885 2.379551 2.935818 8 6 0 2.095757 0.798526 2.020522 9 1 0 3.198030 0.791204 1.869732 10 1 0 1.847776 0.266531 2.966034 11 6 0 -0.006994 2.203470 0.088638 12 1 0 0.617958 2.051261 -0.781569 13 1 0 -0.382966 3.217510 0.105161 14 6 0 0.977384 -0.201334 0.245170 15 1 0 1.386494 0.320229 -0.609961 16 1 0 1.367023 -1.211564 0.274807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487889 0.000000 3 H 1.115386 2.150459 0.000000 4 H 2.145733 1.115426 2.265368 0.000000 5 C 3.543161 3.278401 3.851207 3.440575 0.000000 6 H 4.475739 4.113253 4.903740 4.359981 1.112008 7 H 3.973966 3.577508 4.028977 3.378807 1.112818 8 C 3.264117 3.629233 3.442118 3.928868 1.453010 9 H 4.127573 4.558450 4.397865 4.974175 2.135831 10 H 3.587814 4.082625 3.406701 4.138321 2.130942 11 C 2.438168 1.444210 3.240788 2.132106 2.472597 12 H 2.703714 2.117877 3.706044 3.059215 2.942039 13 H 3.403700 2.124130 4.115308 2.466161 2.917070 14 C 1.460957 2.453197 2.129650 3.218882 2.990594 15 H 2.128368 2.711121 3.056649 3.681268 3.194851 16 H 2.118061 3.404845 2.455005 4.093934 3.782488 6 7 8 9 10 6 H 0.000000 7 H 1.812504 0.000000 8 C 2.146928 2.137055 0.000000 9 H 2.304441 2.923790 1.112564 0.000000 10 H 2.924677 2.281863 1.112881 1.816685 0.000000 11 C 3.012675 3.020800 3.182390 3.929246 3.933359 12 H 3.257003 3.750046 3.406604 3.908186 4.329231 13 H 3.237338 3.254426 3.957797 4.671638 4.676439 14 C 3.764999 3.728356 2.324296 2.924996 2.894750 15 H 3.703839 4.119835 2.766092 3.106825 3.606023 16 H 4.529643 4.485710 2.760260 3.147611 3.107827 11 12 13 14 15 11 C 0.000000 12 H 1.082124 0.000000 13 H 1.081621 1.774338 0.000000 14 C 2.603187 2.501513 3.682207 0.000000 15 H 2.444677 1.901728 3.469384 1.081965 0.000000 16 H 3.685789 3.510422 4.765285 1.083172 1.769063 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 1.457046 0.862312 0.328838 2 6 0 1.610199 -0.617364 0.359102 3 1 0 1.358218 1.267441 1.363338 4 1 0 1.555694 -0.988832 1.409443 5 6 0 -1.657534 -0.821250 0.190989 6 1 0 -2.343728 -1.348316 -0.507510 7 1 0 -1.810031 -1.217356 1.219681 8 6 0 -1.792667 0.624413 0.135897 9 1 0 -2.563921 0.943731 -0.599632 10 1 0 -2.033958 1.051901 1.134664 11 6 0 0.668351 -1.288445 -0.505950 12 1 0 0.722147 -0.954414 -1.533823 13 1 0 0.728658 -2.367435 -0.460694 14 6 0 0.338550 1.293766 -0.506153 15 1 0 0.403490 0.920373 -1.519567 16 1 0 0.239763 2.372305 -0.522235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179419 2.7762426 2.0443105 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1139128679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 0.007569 0.002091 -0.025928 Ang= 3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.273299509855 A.U. after 16 cycles NFock= 15 Conv=0.26D-09 -V/T= 1.0130 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 0.075253464 0.072344956 0.056347773 2 6 0.103705757 -0.002185079 0.052564845 3 1 -0.012240795 -0.014456710 -0.022427027 4 1 -0.019049263 0.001327006 -0.022255608 5 6 0.051407025 -0.075264444 0.028381563 6 1 -0.017814075 0.001445184 -0.023934719 7 1 -0.019749168 0.001593451 -0.021860288 8 6 -0.020315218 0.094400441 0.024454183 9 1 -0.011493710 -0.015249863 -0.023712673 10 1 -0.012494753 -0.015845646 -0.021383455 11 6 -0.089843582 -0.034978273 -0.028506143 12 1 0.025574698 0.000153021 0.000807607 13 1 0.004740034 0.017564379 0.017073554 14 6 -0.091155501 -0.038182376 -0.035262723 15 1 0.018684753 0.017208150 0.001485590 16 1 0.014790334 -0.009874197 0.018227519 ------------------------------------------------------------------- Cartesian Forces: Max 0.103705757 RMS 0.039685602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075804782 RMS 0.018399245 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 --- -0.11361 -0.01294 0.00070 0.00604 0.00941 Eigenvalues --- 0.00995 0.01319 0.01500 0.01708 0.02010 Eigenvalues --- 0.02616 0.02842 0.03106 0.03355 0.03415 Eigenvalues --- 0.03574 0.04013 0.04194 0.04690 0.05197 Eigenvalues --- 0.05696 0.05978 0.06126 0.07035 0.07480 Eigenvalues --- 0.08141 0.14149 0.16533 0.22472 0.23809 Eigenvalues --- 0.28559 0.30714 0.30794 0.32047 0.32737 Eigenvalues --- 0.33597 0.36225 0.38574 0.38734 0.42200 Eigenvalues --- 0.42396 0.45959 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 0.65404 0.61002 0.19195 -0.18052 -0.16857 R3 A23 A19 A29 A25 1 -0.15265 -0.08517 0.07702 -0.07351 0.07282 RFO step: Lambda0=1.769626017D-04 Lambda=-1.20296661D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.05279976 RMS(Int)= 0.00129258 Iteration 2 RMS(Cart)= 0.00117849 RMS(Int)= 0.00067107 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00067107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81170 -0.03474 0.00000 -0.02545 -0.02498 2.78672 R2 2.10777 -0.00659 0.00000 -0.00270 -0.00270 2.10507 R3 2.76081 -0.07580 0.00000 -0.08885 -0.08796 2.67285 R4 2.10785 -0.00647 0.00000 -0.00304 -0.00304 2.10481 R5 2.72916 -0.06900 0.00000 -0.05659 -0.05710 2.67206 R6 2.10139 -0.00802 0.00000 -0.00474 -0.00474 2.09665 R7 2.10292 -0.00788 0.00000 -0.00462 -0.00462 2.09830 R8 2.74579 -0.06363 0.00000 -0.05445 -0.05494 2.69085 R9 4.67253 -0.02179 0.00000 -0.19994 -0.20017 4.47237 R10 2.10244 -0.00807 0.00000 -0.00578 -0.00578 2.09666 R11 2.10304 -0.00781 0.00000 -0.00512 -0.00512 2.09792 R12 4.39228 -0.02145 0.00000 0.11259 0.11260 4.50488 R13 2.04492 0.01410 0.00000 0.00906 0.00906 2.05398 R14 2.04397 0.01508 0.00000 0.01029 0.01029 2.05425 R15 2.04462 0.01419 0.00000 0.00929 0.00929 2.05391 R16 2.04690 0.01503 0.00000 0.00839 0.00839 2.05529 A1 1.92994 -0.00135 0.00000 0.00085 -0.00056 1.92937 A2 1.96505 0.01493 0.00000 0.02090 0.02239 1.98744 A3 1.93370 0.01014 0.00000 0.02908 0.02808 1.96178 A4 1.92337 -0.00175 0.00000 0.00433 0.00399 1.92736 A5 1.96361 0.01647 0.00000 0.02252 0.02246 1.98608 A6 1.95780 0.00886 0.00000 0.01347 0.01303 1.97082 A7 1.90433 0.00764 0.00000 0.00999 0.00849 1.91282 A8 1.97183 0.01158 0.00000 0.01770 0.01854 1.99037 A9 1.89005 -0.01731 0.00000 -0.03939 -0.04019 1.84985 A10 1.95676 0.00658 0.00000 0.01577 0.01578 1.97254 A11 1.89886 -0.01695 0.00000 -0.03466 -0.03417 1.86468 A12 1.83878 0.00598 0.00000 0.02610 0.02556 1.86435 A13 1.95530 0.01090 0.00000 0.02365 0.02335 1.97865 A14 1.94800 0.00562 0.00000 0.01802 0.01821 1.96621 A15 1.78413 0.00842 0.00000 0.00136 0.00100 1.78513 A16 1.91004 0.00872 0.00000 0.01251 0.01127 1.92131 A17 1.95019 -0.01823 0.00000 -0.02742 -0.02667 1.92352 A18 1.91356 -0.01671 0.00000 -0.03068 -0.03126 1.88230 A19 1.93567 -0.03194 0.00000 -0.01862 -0.01813 1.91754 A20 1.97479 0.01768 0.00000 0.02742 0.02661 2.00140 A21 1.98462 0.01731 0.00000 0.01713 0.01705 2.00168 A22 1.82986 -0.00837 0.00000 -0.01792 -0.01761 1.81225 A23 1.80199 0.00047 0.00000 -0.01417 -0.01444 1.78755 A24 1.92293 0.00034 0.00000 -0.00105 -0.00161 1.92132 A25 2.04774 -0.03182 0.00000 -0.08846 -0.08798 1.95977 A26 1.96867 0.01875 0.00000 0.03462 0.03227 2.00094 A27 1.95236 0.01881 0.00000 0.03926 0.03839 1.99074 A28 1.78686 -0.00828 0.00000 -0.01377 -0.01369 1.77317 A29 1.77953 -0.00142 0.00000 0.01789 0.01871 1.79824 A30 1.91261 0.00074 0.00000 0.00690 0.00591 1.91853 D1 0.03422 0.00036 0.00000 -0.01925 -0.01930 0.01491 D2 2.23331 0.02314 0.00000 0.01894 0.01914 2.25245 D3 -2.13929 -0.02299 0.00000 -0.07358 -0.07380 -2.21309 D4 0.05980 -0.00022 0.00000 -0.03540 -0.03536 0.02444 D5 1.09739 0.00186 0.00000 -0.02001 -0.01928 1.07811 D6 -0.97285 0.02198 0.00000 0.03768 0.03896 -0.93389 D7 -3.13852 -0.00806 0.00000 -0.02869 -0.02912 3.11555 D8 -1.07405 -0.01524 0.00000 -0.05893 -0.05904 -1.13308 D9 3.13890 0.00488 0.00000 -0.00124 -0.00080 3.13810 D10 0.97323 -0.02516 0.00000 -0.06761 -0.06888 0.90435 D11 -1.06837 -0.00166 0.00000 -0.02704 -0.02760 -1.09596 D12 0.98215 -0.02247 0.00000 -0.04454 -0.04529 0.93686 D13 -3.08994 0.00821 0.00000 -0.00751 -0.00782 -3.09776 D14 1.11199 0.01594 0.00000 0.00711 0.00712 1.11910 D15 -3.12068 -0.00487 0.00000 -0.01039 -0.01058 -3.13126 D16 -0.90959 0.02582 0.00000 0.02664 0.02689 -0.88269 D17 0.00071 0.00014 0.00000 -0.00144 -0.00164 -0.00093 D18 2.14961 0.02373 0.00000 0.04570 0.04598 2.19559 D19 -2.08960 0.01146 0.00000 0.01878 0.01813 -2.07146 D20 -2.15981 -0.02414 0.00000 -0.04076 -0.04116 -2.20096 D21 -0.01091 -0.00055 0.00000 0.00638 0.00646 -0.00444 D22 2.03307 -0.01282 0.00000 -0.02055 -0.02138 2.01168 D23 2.06075 -0.01088 0.00000 -0.02331 -0.02420 2.03655 D24 -2.07354 0.01271 0.00000 0.02383 0.02343 -2.05011 D25 -0.02956 0.00044 0.00000 -0.00310 -0.00442 -0.03398 D26 3.13171 0.00194 0.00000 0.02347 0.02251 -3.12896 D27 0.99457 0.00358 0.00000 0.01188 0.01118 1.00576 D28 -1.01955 0.00625 0.00000 0.02571 0.02508 -0.99447 D29 -1.08374 -0.00823 0.00000 -0.00633 -0.00628 -1.09001 D30 3.06231 -0.00659 0.00000 -0.01792 -0.01760 3.04471 D31 1.04819 -0.00392 0.00000 -0.00409 -0.00371 1.04448 D32 1.01742 -0.00595 0.00000 0.00877 0.00821 1.02563 D33 -1.11972 -0.00430 0.00000 -0.00282 -0.00312 -1.12284 D34 -3.13385 -0.00164 0.00000 0.01101 0.01078 -3.12307 D35 -0.97965 0.00591 0.00000 0.02258 0.02157 -0.95808 D36 1.18545 0.00401 0.00000 0.00201 0.00265 1.18809 D37 -3.11839 0.00163 0.00000 0.01086 0.01058 -3.10781 D38 -3.07353 -0.00312 0.00000 0.00707 0.00633 -3.06719 D39 -0.90843 -0.00502 0.00000 -0.01350 -0.01259 -0.92102 D40 1.07092 -0.00740 0.00000 -0.00465 -0.00466 1.06626 D41 1.08890 0.00942 0.00000 0.03049 0.02930 1.11820 D42 -3.02919 0.00752 0.00000 0.00992 0.01038 -3.01881 D43 -1.04984 0.00514 0.00000 0.01877 0.01831 -1.03153 Item Value Threshold Converged? Maximum Force 0.075805 0.000015 NO RMS Force 0.018399 0.000010 NO Maximum Displacement 0.145276 0.000060 NO RMS Displacement 0.052992 0.000040 NO Predicted change in Energy=-3.731632D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448100 -0.165104 0.303963 2 6 0 -0.970457 1.213817 0.284905 3 1 0 -0.839182 -0.719115 1.187719 4 1 0 -1.625781 1.393547 1.167426 5 6 0 1.510333 2.138293 1.977838 6 1 0 2.255338 2.940903 1.799574 7 1 0 0.910008 2.381056 2.879839 8 6 0 2.066880 0.828166 2.015437 9 1 0 3.165174 0.811929 1.858938 10 1 0 1.806051 0.279259 2.944494 11 6 0 0.030366 2.200915 0.132053 12 1 0 0.680492 2.058591 -0.727291 13 1 0 -0.333866 3.224787 0.159070 14 6 0 0.960006 -0.245314 0.197371 15 1 0 1.380646 0.280629 -0.655714 16 1 0 1.350638 -1.259588 0.236855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474667 0.000000 3 H 1.113956 2.137413 0.000000 4 H 2.135859 1.113820 2.254438 0.000000 5 C 3.455858 3.142451 3.782762 3.323646 0.000000 6 H 4.380949 3.960152 4.831786 4.225755 1.109502 7 H 3.868143 3.410613 3.941320 3.215239 1.110374 8 C 3.200134 3.516943 3.394760 3.830734 1.423935 9 H 4.053183 4.443257 4.339297 4.875419 2.124118 10 H 3.500151 3.956742 3.328703 4.022074 2.116100 11 C 2.420027 1.413992 3.224457 2.113448 2.366674 12 H 2.698523 2.112775 3.700314 3.057962 2.830673 13 H 3.394909 2.113075 4.107046 2.457491 2.808818 14 C 1.414410 2.421448 2.107689 3.211411 3.025641 15 H 2.112810 2.698757 3.053746 3.687956 3.225419 16 H 2.106622 3.392274 2.447767 4.094405 3.821272 6 7 8 9 10 6 H 0.000000 7 H 1.813923 0.000000 8 C 2.132082 2.120616 0.000000 9 H 2.316000 2.930899 1.109506 0.000000 10 H 2.932073 2.285744 1.110170 1.819172 0.000000 11 C 2.877275 2.890770 3.094991 3.839067 3.841308 12 H 3.105425 3.628781 3.310374 3.796892 4.232601 13 H 3.078282 3.108326 3.866972 4.577632 4.584099 14 C 3.794328 3.754458 2.383882 2.956574 2.921926 15 H 3.724323 4.139254 2.811718 3.128944 3.625254 16 H 4.572166 4.520377 2.834621 3.196072 3.147500 11 12 13 14 15 11 C 0.000000 12 H 1.086919 0.000000 13 H 1.087064 1.781733 0.000000 14 C 2.617734 2.498221 3.703670 0.000000 15 H 2.476152 1.912194 3.503068 1.086880 0.000000 16 H 3.705291 3.519799 4.790952 1.087614 1.780407 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 1.460840 0.770003 0.348106 2 6 0 1.493885 -0.704272 0.356022 3 1 0 1.391312 1.165061 1.387333 4 1 0 1.426264 -1.089076 1.399070 5 6 0 -1.643021 -0.739388 0.172761 6 1 0 -2.325230 -1.247541 -0.539535 7 1 0 -1.781198 -1.165134 1.188919 8 6 0 -1.731783 0.681555 0.147619 9 1 0 -2.472596 1.063322 -0.584811 10 1 0 -1.928573 1.115527 1.150325 11 6 0 0.551433 -1.300688 -0.513142 12 1 0 0.599203 -0.952781 -1.541768 13 1 0 0.533795 -2.387296 -0.487034 14 6 0 0.472049 1.315824 -0.503322 15 1 0 0.508701 0.957225 -1.528686 16 1 0 0.427908 2.402484 -0.492081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981472 2.9225008 2.1219962 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.1230579806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 -0.008398 0.002255 0.028209 Ang= -3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.237436086524 A.U. after 16 cycles NFock= 15 Conv=0.20D-09 -V/T= 1.0112 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 0.051657258 0.056974309 0.052176970 2 6 0.077540896 -0.007041331 0.050231583 3 1 -0.013192642 -0.014515264 -0.020271089 4 1 -0.019300344 0.001991398 -0.020226840 5 6 0.044443781 -0.055022193 0.028744116 6 1 -0.015976197 0.001673934 -0.023015815 7 1 -0.019137768 0.001550770 -0.020081399 8 6 -0.012559556 0.075223412 0.024371471 9 1 -0.009452865 -0.015167003 -0.022819653 10 1 -0.011433094 -0.016544624 -0.019810764 11 6 -0.070632174 -0.014729136 -0.032568302 12 1 0.022536548 0.000470075 0.002888557 13 1 0.005535609 0.014052403 0.016119420 14 6 -0.061188592 -0.036808952 -0.036217126 15 1 0.017475816 0.014572217 0.003327112 16 1 0.013683323 -0.006680014 0.017151759 ------------------------------------------------------------------- Cartesian Forces: Max 0.077540896 RMS 0.031942647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042196556 RMS 0.014121703 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11579 -0.00697 0.00066 0.00589 0.00701 Eigenvalues --- 0.00948 0.01137 0.01362 0.01518 0.01747 Eigenvalues --- 0.02134 0.02828 0.02860 0.03347 0.03410 Eigenvalues --- 0.03564 0.04006 0.04142 0.04668 0.05183 Eigenvalues --- 0.05674 0.05959 0.06113 0.06770 0.07436 Eigenvalues --- 0.08072 0.14127 0.16502 0.23700 0.25091 Eigenvalues --- 0.28544 0.30714 0.30801 0.32068 0.32742 Eigenvalues --- 0.33597 0.36192 0.38574 0.38759 0.42236 Eigenvalues --- 0.42400 0.50000 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R5 1 -0.63656 -0.63606 -0.19430 0.17167 0.16244 R3 A25 A19 A23 A29 1 0.14798 -0.08948 -0.08457 0.08237 0.07468 RFO step: Lambda0=7.060844443D-04 Lambda=-9.95992661D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.04914085 RMS(Int)= 0.00173209 Iteration 2 RMS(Cart)= 0.00135624 RMS(Int)= 0.00113751 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00113751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78672 -0.02013 0.00000 -0.00975 -0.00916 2.77756 R2 2.10507 -0.00423 0.00000 -0.00435 -0.00435 2.10072 R3 2.67285 -0.04211 0.00000 -0.01899 -0.01935 2.65350 R4 2.10481 -0.00435 0.00000 -0.00400 -0.00400 2.10081 R5 2.67206 -0.04208 0.00000 -0.03421 -0.03335 2.63871 R6 2.09665 -0.00582 0.00000 -0.00702 -0.00702 2.08963 R7 2.09830 -0.00563 0.00000 -0.00650 -0.00650 2.09180 R8 2.69085 -0.04220 0.00000 -0.05072 -0.05131 2.63953 R9 4.47237 -0.01741 0.00000 0.15776 0.15796 4.63032 R10 2.09666 -0.00592 0.00000 -0.00617 -0.00617 2.09049 R11 2.09792 -0.00571 0.00000 -0.00602 -0.00602 2.09189 R12 4.50488 -0.01759 0.00000 -0.14374 -0.14427 4.36061 R13 2.05398 0.01113 0.00000 0.00614 0.00614 2.06012 R14 2.05425 0.01178 0.00000 0.00534 0.00534 2.05959 R15 2.05391 0.01120 0.00000 0.00666 0.00666 2.06056 R16 2.05529 0.01177 0.00000 0.00738 0.00738 2.06268 A1 1.92937 -0.00177 0.00000 0.01100 0.00992 1.93930 A2 1.98744 0.01327 0.00000 0.02218 0.02209 2.00953 A3 1.96178 0.00912 0.00000 0.02195 0.02127 1.98305 A4 1.92736 -0.00170 0.00000 0.00827 0.00661 1.93397 A5 1.98608 0.01420 0.00000 0.02604 0.02714 2.01322 A6 1.97082 0.00802 0.00000 0.02736 0.02571 1.99653 A7 1.91282 0.00605 0.00000 0.02284 0.01905 1.93187 A8 1.99037 0.01094 0.00000 0.03847 0.03738 2.02776 A9 1.84985 -0.01718 0.00000 -0.05049 -0.04965 1.80021 A10 1.97254 0.00651 0.00000 0.03494 0.03405 2.00659 A11 1.86468 -0.01664 0.00000 -0.05697 -0.05711 1.80758 A12 1.86435 0.00654 0.00000 -0.00302 -0.00308 1.86127 A13 1.97865 0.01040 0.00000 0.03479 0.03561 2.01426 A14 1.96621 0.00582 0.00000 0.03256 0.03266 1.99887 A15 1.78513 0.00817 0.00000 0.03296 0.03238 1.81751 A16 1.92131 0.00708 0.00000 0.02305 0.01786 1.93917 A17 1.92352 -0.01754 0.00000 -0.07196 -0.07286 1.85066 A18 1.88230 -0.01662 0.00000 -0.06128 -0.06133 1.82098 A19 1.91754 -0.02764 0.00000 -0.08019 -0.07963 1.83791 A20 2.00140 0.01512 0.00000 0.03312 0.02939 2.03079 A21 2.00168 0.01509 0.00000 0.03789 0.03653 2.03820 A22 1.81225 -0.00815 0.00000 -0.03629 -0.03600 1.77625 A23 1.78755 0.00023 0.00000 0.01206 0.01273 1.80028 A24 1.92132 0.00003 0.00000 0.01931 0.01805 1.93938 A25 1.95977 -0.02882 0.00000 -0.01870 -0.01823 1.94154 A26 2.00094 0.01559 0.00000 0.03083 0.02958 2.03052 A27 1.99074 0.01652 0.00000 0.02431 0.02378 2.01452 A28 1.77317 -0.00812 0.00000 -0.03619 -0.03597 1.73720 A29 1.79824 -0.00041 0.00000 -0.02436 -0.02433 1.77392 A30 1.91853 0.00002 0.00000 0.01112 0.00973 1.92826 D1 0.01491 0.00017 0.00000 0.02178 0.02167 0.03659 D2 2.25245 0.02135 0.00000 0.08762 0.08769 2.34014 D3 -2.21309 -0.02158 0.00000 -0.03556 -0.03613 -2.24922 D4 0.02444 -0.00040 0.00000 0.03028 0.02989 0.05433 D5 1.07811 0.00116 0.00000 0.02298 0.02326 1.10137 D6 -0.93389 0.02137 0.00000 0.06205 0.06301 -0.87088 D7 3.11555 -0.00844 0.00000 -0.00506 -0.00507 3.11047 D8 -1.13308 -0.01543 0.00000 -0.02979 -0.03017 -1.16325 D9 3.13810 0.00479 0.00000 0.00928 0.00958 -3.13550 D10 0.90435 -0.02502 0.00000 -0.05782 -0.05850 0.84585 D11 -1.09596 -0.00131 0.00000 0.02347 0.02246 -1.07350 D12 0.93686 -0.02124 0.00000 -0.05723 -0.05881 0.87805 D13 -3.09776 0.00779 0.00000 0.03912 0.03944 -3.05832 D14 1.11910 0.01551 0.00000 0.08115 0.08112 1.20022 D15 -3.13126 -0.00443 0.00000 0.00045 -0.00015 -3.13141 D16 -0.88269 0.02461 0.00000 0.09680 0.09810 -0.78460 D17 -0.00093 -0.00011 0.00000 0.00084 0.00111 0.00018 D18 2.19559 0.02302 0.00000 0.08831 0.08949 2.28509 D19 -2.07146 0.01077 0.00000 0.04964 0.05083 -2.02064 D20 -2.20096 -0.02340 0.00000 -0.09362 -0.09474 -2.29571 D21 -0.00444 -0.00027 0.00000 -0.00614 -0.00636 -0.01080 D22 2.01168 -0.01252 0.00000 -0.04481 -0.04503 1.96666 D23 2.03655 -0.01084 0.00000 -0.04163 -0.04153 1.99503 D24 -2.05011 0.01229 0.00000 0.04585 0.04686 -2.00325 D25 -0.03398 0.00004 0.00000 0.00718 0.00819 -0.02579 D26 -3.12896 0.00154 0.00000 -0.01217 -0.01156 -3.14052 D27 1.00576 0.00304 0.00000 0.01242 0.01083 1.01659 D28 -0.99447 0.00582 0.00000 -0.00021 -0.00049 -0.99496 D29 -1.09001 -0.00773 0.00000 -0.03741 -0.03573 -1.12574 D30 3.04471 -0.00623 0.00000 -0.01282 -0.01333 3.03138 D31 1.04448 -0.00345 0.00000 -0.02545 -0.02466 1.01982 D32 1.02563 -0.00551 0.00000 -0.02858 -0.02742 0.99821 D33 -1.12284 -0.00401 0.00000 -0.00398 -0.00503 -1.12787 D34 -3.12307 -0.00123 0.00000 -0.01661 -0.01635 -3.13942 D35 -0.95808 0.00525 0.00000 -0.00678 -0.00636 -0.96443 D36 1.18809 0.00413 0.00000 -0.00198 -0.00176 1.18633 D37 -3.10781 0.00122 0.00000 -0.01041 -0.01018 -3.11799 D38 -3.06719 -0.00314 0.00000 -0.03169 -0.02990 -3.09709 D39 -0.92102 -0.00426 0.00000 -0.02689 -0.02530 -0.94633 D40 1.06626 -0.00717 0.00000 -0.03532 -0.03372 1.03254 D41 1.11820 0.00874 0.00000 0.02007 0.01892 1.13713 D42 -3.01881 0.00762 0.00000 0.02488 0.02352 -2.99529 D43 -1.03153 0.00471 0.00000 0.01645 0.01511 -1.01643 Item Value Threshold Converged? Maximum Force 0.042197 0.000015 NO RMS Force 0.014122 0.000010 NO Maximum Displacement 0.146938 0.000060 NO RMS Displacement 0.049470 0.000040 NO Predicted change in Energy=-3.510440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406591 -0.142793 0.353370 2 6 0 -0.951561 1.221539 0.308875 3 1 0 -0.817763 -0.710287 1.216308 4 1 0 -1.629694 1.404233 1.170641 5 6 0 1.527805 2.111353 1.988361 6 1 0 2.249309 2.922730 1.778925 7 1 0 0.890988 2.368749 2.856412 8 6 0 2.045693 0.814191 2.001040 9 1 0 3.130397 0.734173 1.799092 10 1 0 1.759624 0.213808 2.885978 11 6 0 -0.014297 2.232766 0.088108 12 1 0 0.661067 2.090842 -0.755815 13 1 0 -0.379637 3.258725 0.130456 14 6 0 0.989830 -0.231444 0.235670 15 1 0 1.441081 0.314258 -0.593522 16 1 0 1.402297 -1.240073 0.298579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469821 0.000000 3 H 1.111654 2.138524 0.000000 4 H 2.134761 1.111703 2.265504 0.000000 5 C 3.390613 3.124052 3.749588 3.337438 0.000000 6 H 4.299236 3.911606 4.787721 4.209811 1.105786 7 H 3.775814 3.346793 3.884615 3.182131 1.106934 8 C 3.105532 3.465961 3.337547 3.813946 1.396782 9 H 3.920391 4.372718 4.244299 4.847928 2.121497 10 H 3.351679 3.873952 3.206973 3.980825 2.111903 11 C 2.422300 1.396346 3.252684 2.113730 2.450261 12 H 2.712804 2.118920 3.731290 3.070871 2.877874 13 H 3.408921 2.123454 4.138126 2.466530 2.899415 14 C 1.404173 2.426008 2.111477 3.226688 2.974902 15 H 2.125885 2.713340 3.070432 3.705398 3.146933 16 H 2.116389 3.405920 2.459994 4.116530 3.755419 6 7 8 9 10 6 H 0.000000 7 H 1.820140 0.000000 8 C 2.129960 2.116992 0.000000 9 H 2.359345 2.967275 1.106241 0.000000 10 H 2.967088 2.323611 1.106983 1.825136 0.000000 11 C 2.908405 2.915740 3.148844 3.881024 3.879569 12 H 3.104747 3.630190 3.338754 3.803380 4.241785 13 H 3.121169 3.136460 3.918808 4.634442 4.630427 14 C 3.730514 3.693110 2.307538 2.821123 2.795526 15 H 3.617438 4.052848 2.710579 2.958837 3.495494 16 H 4.498641 4.452813 2.744509 3.022501 2.989329 11 12 13 14 15 11 C 0.000000 12 H 1.090167 0.000000 13 H 1.089890 1.797914 0.000000 14 C 2.665027 2.546397 3.750705 0.000000 15 H 2.502681 1.947052 3.536813 1.090402 0.000000 16 H 3.756547 3.571577 4.841770 1.091522 1.792566 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 1.344838 0.868983 0.342934 2 6 0 1.518765 -0.590279 0.368940 3 1 0 1.279144 1.282836 1.372587 4 1 0 1.509423 -0.970562 1.413535 5 6 0 -1.591730 -0.818995 0.189456 6 1 0 -2.201814 -1.400003 -0.526776 7 1 0 -1.652489 -1.260183 1.202849 8 6 0 -1.739567 0.569091 0.140854 9 1 0 -2.456267 0.943964 -0.613851 10 1 0 -1.909560 1.047831 1.124379 11 6 0 0.705007 -1.305120 -0.512299 12 1 0 0.697726 -0.965270 -1.548115 13 1 0 0.756559 -2.392339 -0.456094 14 6 0 0.336011 1.334236 -0.515850 15 1 0 0.354983 0.951343 -1.536638 16 1 0 0.182357 2.414888 -0.516086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5411624 2.9995639 2.1550592 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5070086165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 0.007530 0.000293 -0.036337 Ang= 4.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.204288723102 A.U. after 15 cycles NFock= 14 Conv=0.59D-09 -V/T= 1.0096 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 0.045892670 0.049020446 0.045780502 2 6 0.067198667 -0.002647897 0.044061804 3 1 -0.011406463 -0.013621474 -0.018599926 4 1 -0.017776826 0.001198191 -0.018241527 5 6 0.036119592 -0.037656179 0.027390830 6 1 -0.013932378 0.001686361 -0.021008050 7 1 -0.017287927 0.001593335 -0.017938437 8 6 -0.002478995 0.056783263 0.026396989 9 1 -0.008644817 -0.012270290 -0.020516172 10 1 -0.010765044 -0.013925721 -0.017433145 11 6 -0.060802742 -0.014926533 -0.031423077 12 1 0.018845528 0.000846010 0.004544970 13 1 0.005404940 0.010264398 0.014179242 14 6 -0.054610539 -0.034975276 -0.037480750 15 1 0.013583872 0.012336936 0.004825475 16 1 0.010660462 -0.003705568 0.015461273 ------------------------------------------------------------------- Cartesian Forces: Max 0.067198667 RMS 0.027484336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037467581 RMS 0.011643472 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11562 -0.00325 0.00078 0.00603 0.00934 Eigenvalues --- 0.00997 0.01315 0.01502 0.01681 0.01944 Eigenvalues --- 0.02356 0.02827 0.03081 0.03329 0.03396 Eigenvalues --- 0.03548 0.04096 0.04412 0.04737 0.05155 Eigenvalues --- 0.05632 0.05917 0.06074 0.06735 0.07360 Eigenvalues --- 0.08004 0.14061 0.16325 0.23677 0.24865 Eigenvalues --- 0.28899 0.30713 0.30800 0.32061 0.32744 Eigenvalues --- 0.33597 0.36584 0.38573 0.38757 0.42275 Eigenvalues --- 0.42396 0.49809 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R5 1 0.64095 0.63045 0.19425 -0.17568 -0.16380 R3 A25 A23 A19 A29 1 -0.14526 0.08864 -0.08132 0.07988 -0.07645 RFO step: Lambda0=7.076487392D-05 Lambda=-7.70293999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.05142526 RMS(Int)= 0.00163776 Iteration 2 RMS(Cart)= 0.00133584 RMS(Int)= 0.00101982 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00101982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77756 -0.01622 0.00000 -0.01627 -0.01565 2.76191 R2 2.10072 -0.00327 0.00000 -0.00371 -0.00371 2.09701 R3 2.65350 -0.03747 0.00000 -0.02940 -0.02847 2.62504 R4 2.10081 -0.00310 0.00000 -0.00360 -0.00360 2.09721 R5 2.63871 -0.03420 0.00000 -0.02054 -0.02091 2.61780 R6 2.08963 -0.00387 0.00000 -0.00453 -0.00453 2.08510 R7 2.09180 -0.00375 0.00000 -0.00455 -0.00455 2.08726 R8 2.63953 -0.02720 0.00000 -0.02885 -0.02951 2.61003 R9 4.63032 -0.01308 0.00000 -0.16529 -0.16588 4.46444 R10 2.09049 -0.00384 0.00000 -0.00589 -0.00589 2.08461 R11 2.09189 -0.00360 0.00000 -0.00560 -0.00560 2.08630 R12 4.36061 -0.01050 0.00000 0.16204 0.16230 4.52292 R13 2.06012 0.00805 0.00000 0.00455 0.00455 2.06467 R14 2.05959 0.00840 0.00000 0.00572 0.00572 2.06531 R15 2.06056 0.00813 0.00000 0.00407 0.00407 2.06463 R16 2.06268 0.00834 0.00000 0.00292 0.00292 2.06560 A1 1.93930 -0.00131 0.00000 0.01020 0.00838 1.94767 A2 2.00953 0.01103 0.00000 0.02427 0.02562 2.03515 A3 1.98305 0.00736 0.00000 0.02600 0.02406 2.00710 A4 1.93397 -0.00113 0.00000 0.01417 0.01305 1.94703 A5 2.01322 0.01204 0.00000 0.02098 0.02104 2.03426 A6 1.99653 0.00592 0.00000 0.01609 0.01530 2.01184 A7 1.93187 0.00363 0.00000 0.01526 0.01187 1.94374 A8 2.02776 0.00955 0.00000 0.02741 0.02768 2.05543 A9 1.80021 -0.01461 0.00000 -0.06069 -0.06085 1.73936 A10 2.00659 0.00581 0.00000 0.02536 0.02506 2.03165 A11 1.80758 -0.01442 0.00000 -0.04990 -0.04907 1.75850 A12 1.86127 0.00422 0.00000 0.02153 0.02049 1.88176 A13 2.01426 0.00945 0.00000 0.03406 0.03308 2.04734 A14 1.99887 0.00555 0.00000 0.03261 0.03195 2.03082 A15 1.81751 0.00550 0.00000 0.00522 0.00517 1.82269 A16 1.93917 0.00407 0.00000 0.01831 0.01436 1.95353 A17 1.85066 -0.01526 0.00000 -0.04915 -0.04839 1.80227 A18 1.82098 -0.01433 0.00000 -0.06260 -0.06290 1.75807 A19 1.83791 -0.02166 0.00000 -0.00409 -0.00355 1.83435 A20 2.03079 0.01062 0.00000 0.02483 0.02392 2.05470 A21 2.03820 0.01133 0.00000 0.01512 0.01490 2.05310 A22 1.77625 -0.00721 0.00000 -0.04056 -0.04053 1.73572 A23 1.80028 0.00009 0.00000 -0.02262 -0.02276 1.77752 A24 1.93938 -0.00006 0.00000 0.00922 0.00800 1.94738 A25 1.94154 -0.02244 0.00000 -0.08169 -0.08106 1.86048 A26 2.03052 0.01123 0.00000 0.02612 0.02242 2.05294 A27 2.01452 0.01279 0.00000 0.03463 0.03347 2.04799 A28 1.73720 -0.00697 0.00000 -0.03447 -0.03448 1.70272 A29 1.77392 -0.00086 0.00000 0.01876 0.01926 1.79318 A30 1.92826 0.00008 0.00000 0.01938 0.01843 1.94669 D1 0.03659 0.00013 0.00000 -0.02712 -0.02701 0.00957 D2 2.34014 0.01891 0.00000 0.02977 0.03050 2.37064 D3 -2.24922 -0.01932 0.00000 -0.09654 -0.09663 -2.34585 D4 0.05433 -0.00054 0.00000 -0.03965 -0.03912 0.01521 D5 1.10137 0.00197 0.00000 -0.02879 -0.02766 1.07370 D6 -0.87088 0.01958 0.00000 0.05632 0.05763 -0.81325 D7 3.11047 -0.00666 0.00000 -0.03987 -0.04001 3.07046 D8 -1.16325 -0.01386 0.00000 -0.09232 -0.09215 -1.25540 D9 -3.13550 0.00376 0.00000 -0.00721 -0.00685 3.14083 D10 0.84585 -0.02249 0.00000 -0.10340 -0.10450 0.74136 D11 -1.07350 -0.00252 0.00000 -0.02569 -0.02591 -1.09941 D12 0.87805 -0.02002 0.00000 -0.06557 -0.06620 0.81185 D13 -3.05832 0.00602 0.00000 -0.00288 -0.00303 -3.06135 D14 1.20022 0.01375 0.00000 0.03247 0.03283 1.23305 D15 -3.13141 -0.00375 0.00000 -0.00740 -0.00747 -3.13888 D16 -0.78460 0.02229 0.00000 0.05528 0.05570 -0.72889 D17 0.00018 0.00013 0.00000 -0.00688 -0.00705 -0.00687 D18 2.28509 0.02153 0.00000 0.08861 0.08961 2.37470 D19 -2.02064 0.01034 0.00000 0.03227 0.03207 -1.98857 D20 -2.29571 -0.02177 0.00000 -0.08644 -0.08742 -2.38313 D21 -0.01080 -0.00037 0.00000 0.00905 0.00923 -0.00157 D22 1.96666 -0.01156 0.00000 -0.04728 -0.04831 1.91835 D23 1.99503 -0.00992 0.00000 -0.05271 -0.05385 1.94118 D24 -2.00325 0.01147 0.00000 0.04279 0.04281 -1.96044 D25 -0.02579 0.00028 0.00000 -0.01355 -0.01474 -0.04053 D26 -3.14052 0.00125 0.00000 0.02439 0.02319 -3.11733 D27 1.01659 0.00164 0.00000 0.01666 0.01583 1.03242 D28 -0.99496 0.00425 0.00000 0.02886 0.02774 -0.96722 D29 -1.12574 -0.00569 0.00000 -0.00050 0.00004 -1.12570 D30 3.03138 -0.00530 0.00000 -0.00823 -0.00732 3.02405 D31 1.01982 -0.00268 0.00000 0.00396 0.00459 1.02441 D32 0.99821 -0.00427 0.00000 0.01362 0.01319 1.01140 D33 -1.12787 -0.00389 0.00000 0.00589 0.00583 -1.12204 D34 -3.13942 -0.00127 0.00000 0.01808 0.01774 -3.12167 D35 -0.96443 0.00450 0.00000 0.03911 0.03770 -0.92674 D36 1.18633 0.00336 0.00000 0.01254 0.01354 1.19987 D37 -3.11799 0.00114 0.00000 0.02789 0.02757 -3.09042 D38 -3.09709 -0.00177 0.00000 0.02102 0.02043 -3.07666 D39 -0.94633 -0.00290 0.00000 -0.00555 -0.00372 -0.95005 D40 1.03254 -0.00512 0.00000 0.00979 0.01031 1.04285 D41 1.13713 0.00684 0.00000 0.05038 0.04836 1.18548 D42 -2.99529 0.00570 0.00000 0.02381 0.02420 -2.97109 D43 -1.01643 0.00349 0.00000 0.03916 0.03824 -0.97819 Item Value Threshold Converged? Maximum Force 0.037468 0.000015 NO RMS Force 0.011643 0.000010 NO Maximum Displacement 0.148787 0.000060 NO RMS Displacement 0.051716 0.000040 NO Predicted change in Energy=-2.796949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391595 -0.136857 0.375469 2 6 0 -0.904727 1.231487 0.354688 3 1 0 -0.821169 -0.721393 1.215227 4 1 0 -1.613565 1.413870 1.188913 5 6 0 1.499784 2.123520 1.975831 6 1 0 2.170574 2.963463 1.726823 7 1 0 0.817745 2.385147 2.804298 8 6 0 2.042113 0.853607 2.004446 9 1 0 3.115443 0.756338 1.769102 10 1 0 1.746634 0.213476 2.854025 11 6 0 0.022351 2.237288 0.135841 12 1 0 0.738422 2.100294 -0.677914 13 1 0 -0.328073 3.270918 0.193096 14 6 0 0.976750 -0.290981 0.192429 15 1 0 1.444497 0.264935 -0.623568 16 1 0 1.383364 -1.302339 0.273772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461541 0.000000 3 H 1.109689 2.135709 0.000000 4 H 2.135334 1.109795 2.277703 0.000000 5 C 3.353770 3.034057 3.749517 3.288736 0.000000 6 H 4.242977 3.786816 4.773932 4.124354 1.103390 7 H 3.704351 3.209117 3.855098 3.076380 1.104529 8 C 3.091523 3.398288 3.361826 3.787211 1.381166 9 H 3.878057 4.288136 4.241154 4.809625 2.126565 10 H 3.292111 3.783219 3.186417 3.937573 2.116703 11 C 2.421846 1.385281 3.260429 2.112629 2.362480 12 H 2.718713 2.126272 3.738747 3.080270 2.760901 13 H 3.413243 2.125540 4.150475 2.468354 2.799236 14 C 1.389109 2.425735 2.112790 3.257180 3.046949 15 H 2.128555 2.722143 3.080139 3.735891 3.195977 16 H 2.125834 3.414994 2.466537 4.146910 3.827149 6 7 8 9 10 6 H 0.000000 7 H 1.823608 0.000000 8 C 2.131918 2.117653 0.000000 9 H 2.401243 3.000678 1.103126 0.000000 10 H 3.002123 2.362512 1.104020 1.829043 0.000000 11 C 2.770093 2.788400 3.079885 3.798417 3.802301 12 H 2.928973 3.494743 3.232475 3.666652 4.129306 13 H 2.947895 2.985944 3.839552 4.545845 4.553340 14 C 3.790909 3.742833 2.393425 2.856009 2.816255 15 H 3.651518 4.079017 2.758647 2.959461 3.491073 16 H 4.574727 4.507887 2.842056 3.078029 3.014526 11 12 13 14 15 11 C 0.000000 12 H 1.092576 0.000000 13 H 1.092916 1.807327 0.000000 14 C 2.703002 2.555874 3.793374 0.000000 15 H 2.547425 1.967241 3.583975 1.092557 0.000000 16 H 3.794778 3.591597 4.883667 1.093068 1.807016 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 1.397235 0.745481 0.358119 2 6 0 1.409332 -0.716008 0.355649 3 1 0 1.403341 1.152185 1.390574 4 1 0 1.412315 -1.125498 1.387131 5 6 0 -1.619844 -0.708690 0.183773 6 1 0 -2.226109 -1.266904 -0.549922 7 1 0 -1.656570 -1.183316 1.180450 8 6 0 -1.686859 0.670598 0.157445 9 1 0 -2.339998 1.131049 -0.603003 10 1 0 -1.772743 1.175906 1.135273 11 6 0 0.542891 -1.341000 -0.526208 12 1 0 0.509531 -0.971433 -1.553840 13 1 0 0.481286 -2.431547 -0.489087 14 6 0 0.505172 1.361692 -0.510289 15 1 0 0.464348 0.995231 -1.538745 16 1 0 0.437035 2.451882 -0.469760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4677922 3.0917193 2.1870311 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8821146126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999069 -0.009523 -0.001276 0.042046 Ang= -4.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.177366213718 A.U. after 15 cycles NFock= 14 Conv=0.41D-09 -V/T= 1.0084 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 0.042197183 0.037145268 0.040160481 2 6 0.054128604 -0.002527169 0.039906038 3 1 -0.010909666 -0.012086640 -0.016663139 4 1 -0.016064457 0.001507235 -0.016715357 5 6 0.032195408 -0.026769265 0.027071164 6 1 -0.011490467 0.000410973 -0.018736450 7 1 -0.015088727 0.000316715 -0.015558119 8 6 0.000369765 0.044246021 0.023808600 9 1 -0.007503663 -0.010331702 -0.018487607 10 1 -0.009704495 -0.012043144 -0.015466730 11 6 -0.051816349 -0.007949321 -0.033113474 12 1 0.015429515 0.000513453 0.005482302 13 1 0.005073901 0.007388784 0.012773521 14 6 -0.047410982 -0.027938172 -0.033681925 15 1 0.011934126 0.009872285 0.005729616 16 1 0.008660304 -0.001755320 0.013491079 ------------------------------------------------------------------- Cartesian Forces: Max 0.054128604 RMS 0.023444840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029565020 RMS 0.009532179 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 --- -0.11530 0.00016 0.00583 0.00744 0.00952 Eigenvalues --- 0.00993 0.01302 0.01505 0.01685 0.01942 Eigenvalues --- 0.02479 0.02810 0.03130 0.03320 0.03373 Eigenvalues --- 0.03529 0.04089 0.04487 0.04756 0.05116 Eigenvalues --- 0.05605 0.05880 0.06041 0.06637 0.07267 Eigenvalues --- 0.07920 0.14001 0.16219 0.23659 0.24910 Eigenvalues --- 0.28861 0.30713 0.30800 0.32068 0.32745 Eigenvalues --- 0.33596 0.36561 0.38572 0.38757 0.42282 Eigenvalues --- 0.42394 0.49823 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 -0.63963 -0.63195 -0.19313 0.17689 0.16131 R3 A25 A23 A19 A29 1 0.14554 -0.08412 0.08329 -0.08218 0.07466 RFO step: Lambda0=1.361068766D-07 Lambda=-6.16989461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.05635641 RMS(Int)= 0.00323973 Iteration 2 RMS(Cart)= 0.00246065 RMS(Int)= 0.00241724 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00241724 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00241724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76191 -0.01001 0.00000 -0.02337 -0.02194 2.73997 R2 2.09701 -0.00202 0.00000 -0.00480 -0.00480 2.09221 R3 2.62504 -0.02957 0.00000 -0.06344 -0.06280 2.56223 R4 2.09721 -0.00206 0.00000 -0.00542 -0.00542 2.09179 R5 2.61780 -0.02540 0.00000 -0.04288 -0.04213 2.57567 R6 2.08510 -0.00244 0.00000 -0.00734 -0.00734 2.07776 R7 2.08726 -0.00228 0.00000 -0.00673 -0.00673 2.08053 R8 2.61003 -0.01980 0.00000 -0.02805 -0.02947 2.58056 R9 4.46444 -0.00798 0.00000 -0.00781 -0.00807 4.45637 R10 2.08461 -0.00245 0.00000 -0.00726 -0.00726 2.07735 R11 2.08630 -0.00232 0.00000 -0.00679 -0.00679 2.07950 R12 4.52292 -0.00856 0.00000 -0.02661 -0.02719 4.49573 R13 2.06467 0.00596 0.00000 0.00730 0.00730 2.07197 R14 2.06531 0.00603 0.00000 0.00686 0.00686 2.07217 R15 2.06463 0.00585 0.00000 0.00737 0.00737 2.07200 R16 2.06560 0.00585 0.00000 0.00693 0.00693 2.07253 A1 1.94767 -0.00105 0.00000 0.01690 0.01262 1.96029 A2 2.03515 0.00930 0.00000 0.04316 0.04224 2.07739 A3 2.00710 0.00534 0.00000 0.03941 0.03565 2.04276 A4 1.94703 -0.00095 0.00000 0.01818 0.01421 1.96124 A5 2.03426 0.00936 0.00000 0.04326 0.04255 2.07681 A6 2.01184 0.00501 0.00000 0.03550 0.03160 2.04343 A7 1.94374 0.00210 0.00000 0.02744 0.01928 1.96302 A8 2.05543 0.00792 0.00000 0.04469 0.04278 2.09821 A9 1.73936 -0.01257 0.00000 -0.08653 -0.08540 1.65396 A10 2.03165 0.00468 0.00000 0.03853 0.03603 2.06768 A11 1.75850 -0.01183 0.00000 -0.08368 -0.08265 1.67585 A12 1.88176 0.00296 0.00000 0.01090 0.01049 1.89225 A13 2.04734 0.00749 0.00000 0.04483 0.04373 2.09106 A14 2.03082 0.00454 0.00000 0.03909 0.03729 2.06811 A15 1.82269 0.00477 0.00000 0.02810 0.02736 1.85005 A16 1.95353 0.00244 0.00000 0.02810 0.01827 1.97180 A17 1.80227 -0.01293 0.00000 -0.09540 -0.09461 1.70766 A18 1.75807 -0.01281 0.00000 -0.09371 -0.09302 1.66506 A19 1.83435 -0.01755 0.00000 -0.08362 -0.08169 1.75266 A20 2.05470 0.00780 0.00000 0.04126 0.03423 2.08893 A21 2.05310 0.00914 0.00000 0.04166 0.03886 2.09197 A22 1.73572 -0.00643 0.00000 -0.06350 -0.06220 1.67352 A23 1.77752 -0.00004 0.00000 -0.00081 -0.00059 1.77694 A24 1.94738 -0.00014 0.00000 0.02019 0.01729 1.96467 A25 1.86048 -0.01751 0.00000 -0.08235 -0.08035 1.78013 A26 2.05294 0.00813 0.00000 0.04556 0.03837 2.09131 A27 2.04799 0.00939 0.00000 0.04438 0.04109 2.08907 A28 1.70272 -0.00666 0.00000 -0.06608 -0.06465 1.63807 A29 1.79318 -0.00058 0.00000 -0.00789 -0.00741 1.78576 A30 1.94669 -0.00004 0.00000 0.02007 0.01656 1.96326 D1 0.00957 0.00003 0.00000 0.00232 0.00214 0.01172 D2 2.37064 0.01670 0.00000 0.12343 0.12413 2.49477 D3 -2.34585 -0.01688 0.00000 -0.12277 -0.12371 -2.46957 D4 0.01521 -0.00022 0.00000 -0.00165 -0.00172 0.01349 D5 1.07370 0.00224 0.00000 0.01102 0.01280 1.08651 D6 -0.81325 0.01783 0.00000 0.12348 0.12658 -0.68667 D7 3.07046 -0.00552 0.00000 -0.03187 -0.03179 3.03867 D8 -1.25540 -0.01252 0.00000 -0.10849 -0.10899 -1.36440 D9 3.14083 0.00307 0.00000 0.00397 0.00479 -3.13757 D10 0.74136 -0.02028 0.00000 -0.15138 -0.15359 0.58777 D11 -1.09941 -0.00216 0.00000 -0.00797 -0.01004 -1.10946 D12 0.81185 -0.01781 0.00000 -0.12085 -0.12371 0.68814 D13 -3.06135 0.00514 0.00000 0.02855 0.02827 -3.03308 D14 1.23305 0.01261 0.00000 0.11024 0.11033 1.34337 D15 -3.13888 -0.00304 0.00000 -0.00264 -0.00334 3.14096 D16 -0.72889 0.01991 0.00000 0.14676 0.14864 -0.58025 D17 -0.00687 -0.00003 0.00000 -0.00145 -0.00137 -0.00823 D18 2.37470 0.01932 0.00000 0.15231 0.15429 2.52899 D19 -1.98857 0.00891 0.00000 0.07461 0.07551 -1.91306 D20 -2.38313 -0.01958 0.00000 -0.15371 -0.15564 -2.53877 D21 -0.00157 -0.00022 0.00000 0.00005 0.00002 -0.00155 D22 1.91835 -0.01064 0.00000 -0.07765 -0.07876 1.83959 D23 1.94118 -0.00940 0.00000 -0.07804 -0.07887 1.86231 D24 -1.96044 0.00995 0.00000 0.07572 0.07679 -1.88365 D25 -0.04053 -0.00046 0.00000 -0.00198 -0.00199 -0.04252 D26 -3.11733 0.00008 0.00000 -0.00690 -0.00741 -3.12475 D27 1.03242 0.00067 0.00000 0.00537 0.00228 1.03470 D28 -0.96722 0.00281 0.00000 0.00369 0.00241 -0.96481 D29 -1.12570 -0.00449 0.00000 -0.02530 -0.02275 -1.14845 D30 3.02405 -0.00390 0.00000 -0.01303 -0.01305 3.01100 D31 1.02441 -0.00176 0.00000 -0.01472 -0.01292 1.01149 D32 1.01140 -0.00384 0.00000 -0.01887 -0.01823 0.99317 D33 -1.12204 -0.00325 0.00000 -0.00660 -0.00853 -1.13057 D34 -3.12167 -0.00112 0.00000 -0.00828 -0.00840 -3.13008 D35 -0.92674 0.00313 0.00000 0.01336 0.01285 -0.91389 D36 1.19987 0.00319 0.00000 0.00664 0.00845 1.20832 D37 -3.09042 0.00096 0.00000 0.00554 0.00560 -3.08482 D38 -3.07666 -0.00148 0.00000 -0.00574 -0.00424 -3.08090 D39 -0.95005 -0.00142 0.00000 -0.01246 -0.00864 -0.95869 D40 1.04285 -0.00365 0.00000 -0.01356 -0.01149 1.03135 D41 1.18548 0.00460 0.00000 0.02805 0.02486 1.21034 D42 -2.97109 0.00467 0.00000 0.02133 0.02046 -2.95063 D43 -0.97819 0.00243 0.00000 0.02023 0.01760 -0.96059 Item Value Threshold Converged? Maximum Force 0.029565 0.000015 NO RMS Force 0.009532 0.000010 NO Maximum Displacement 0.149764 0.000060 NO RMS Displacement 0.056384 0.000040 NO Predicted change in Energy=-3.741308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328798 -0.109400 0.441346 2 6 0 -0.840968 1.246863 0.418311 3 1 0 -0.797223 -0.722245 1.235562 4 1 0 -1.597722 1.424861 1.206299 5 6 0 1.488130 2.114581 1.968766 6 1 0 2.106463 2.970293 1.661633 7 1 0 0.746986 2.385022 2.736686 8 6 0 2.018062 0.856207 1.990114 9 1 0 3.064235 0.698693 1.691557 10 1 0 1.685797 0.159898 2.774773 11 6 0 0.013014 2.270812 0.135524 12 1 0 0.779865 2.140655 -0.637246 13 1 0 -0.333484 3.308209 0.214023 14 6 0 0.988145 -0.319547 0.196603 15 1 0 1.498945 0.265028 -0.577719 16 1 0 1.407099 -1.327158 0.306245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449930 0.000000 3 H 1.107149 2.132416 0.000000 4 H 2.132904 1.106926 2.291663 0.000000 5 C 3.252742 2.929427 3.715913 3.252622 0.000000 6 H 4.111460 3.633649 4.716753 4.039390 1.099504 7 H 3.556407 3.031809 3.780616 2.960008 1.100969 8 C 2.973017 3.285913 3.314617 3.743211 1.365573 9 H 3.705228 4.143942 4.139789 4.743062 2.136748 10 H 3.094511 3.622009 3.051677 3.852498 2.123560 11 C 2.423999 1.362984 3.290131 2.111081 2.358210 12 H 2.730429 2.130766 3.767070 3.092562 2.700670 13 H 3.425164 2.132703 4.183677 2.475865 2.796810 14 C 1.355876 2.418356 2.104552 3.278590 3.052135 15 H 2.125873 2.726035 3.087893 3.757297 3.147308 16 H 2.124741 3.419349 2.467506 4.172848 3.823102 6 7 8 9 10 6 H 0.000000 7 H 1.829333 0.000000 8 C 2.141278 2.123741 0.000000 9 H 2.465439 3.050515 1.099284 0.000000 10 H 3.051944 2.415366 1.100425 1.834052 0.000000 11 C 2.683433 2.705144 3.075846 3.768654 3.770915 12 H 2.780828 3.382930 3.175840 3.566641 4.047961 13 H 2.857114 2.895431 3.833612 4.531796 4.532858 14 C 3.770940 3.718181 2.379035 2.753516 2.713586 15 H 3.564018 4.005632 2.685654 2.790665 3.359340 16 H 4.560073 4.485874 2.824141 2.961294 2.895279 11 12 13 14 15 11 C 0.000000 12 H 1.096437 0.000000 13 H 1.096547 1.824112 0.000000 14 C 2.768496 2.606008 3.861038 0.000000 15 H 2.596127 2.009626 3.639450 1.096457 0.000000 16 H 3.862384 3.648195 4.952248 1.096733 1.823426 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 1.323059 0.740169 0.359809 2 6 0 1.335745 -0.709706 0.360046 3 1 0 1.399922 1.161431 1.380794 4 1 0 1.407965 -1.130218 1.381436 5 6 0 -1.588881 -0.699627 0.192717 6 1 0 -2.131426 -1.291411 -0.558512 7 1 0 -1.543726 -1.201661 1.171520 8 6 0 -1.642453 0.664564 0.162693 9 1 0 -2.224039 1.171511 -0.620370 10 1 0 -1.639991 1.211187 1.117750 11 6 0 0.550495 -1.377382 -0.531760 12 1 0 0.447958 -0.998079 -1.555376 13 1 0 0.470176 -2.469646 -0.477702 14 6 0 0.518761 1.390891 -0.516584 15 1 0 0.406215 1.011046 -1.538968 16 1 0 0.426587 2.482385 -0.462107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3670385 3.2775678 2.2552989 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7203786429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000894 -0.000391 0.000907 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.140749017774 A.U. after 14 cycles NFock= 13 Conv=0.59D-09 -V/T= 1.0066 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 0.013811344 0.024103975 0.034981924 2 6 0.031101248 -0.000845711 0.032540599 3 1 -0.009387810 -0.010215087 -0.013301126 4 1 -0.013454346 0.001218159 -0.013409286 5 6 0.026255171 -0.017196234 0.024339429 6 1 -0.007673893 -0.000526673 -0.014799320 7 1 -0.011426588 -0.000471371 -0.011570158 8 6 0.004440528 0.032354407 0.021866137 9 1 -0.005773849 -0.006407808 -0.014592415 10 1 -0.007984860 -0.008425623 -0.011545056 11 6 -0.033275564 0.000949491 -0.031858330 12 1 0.010151106 0.000921287 0.005892820 13 1 0.004045556 0.003215835 0.009623960 14 6 -0.014804542 -0.025305936 -0.033992096 15 1 0.008393311 0.006189224 0.005831358 16 1 0.005583189 0.000442064 0.009991560 ------------------------------------------------------------------- Cartesian Forces: Max 0.034981924 RMS 0.016860005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015794323 RMS 0.006035843 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 --- -0.11508 0.00015 0.00578 0.00719 0.00927 Eigenvalues --- 0.00987 0.01264 0.01496 0.01663 0.01843 Eigenvalues --- 0.02313 0.02770 0.03054 0.03272 0.03318 Eigenvalues --- 0.03468 0.04037 0.04433 0.04578 0.05027 Eigenvalues --- 0.05433 0.05771 0.05967 0.06485 0.07046 Eigenvalues --- 0.07688 0.13840 0.15970 0.23537 0.25157 Eigenvalues --- 0.29000 0.30712 0.30800 0.32053 0.32751 Eigenvalues --- 0.33593 0.36544 0.38568 0.38759 0.42257 Eigenvalues --- 0.42387 0.50092 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 0.63876 0.63204 0.19247 -0.17765 -0.16143 R3 A23 A25 A19 A29 1 -0.14639 -0.08240 0.08145 0.07927 -0.07487 RFO step: Lambda0=9.749484039D-05 Lambda=-4.12382234D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.05773050 RMS(Int)= 0.00356274 Iteration 2 RMS(Cart)= 0.00272761 RMS(Int)= 0.00260929 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00260929 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00260929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73997 -0.00073 0.00000 -0.03314 -0.03197 2.70800 R2 2.09221 0.00008 0.00000 -0.00593 -0.00593 2.08628 R3 2.56223 0.00101 0.00000 0.05310 0.05384 2.61607 R4 2.09179 -0.00015 0.00000 -0.00432 -0.00432 2.08746 R5 2.57567 -0.00732 0.00000 -0.00664 -0.00616 2.56951 R6 2.07776 -0.00059 0.00000 -0.00283 -0.00283 2.07493 R7 2.08053 -0.00049 0.00000 -0.00299 -0.00299 2.07754 R8 2.58056 -0.01322 0.00000 -0.03855 -0.03973 2.54083 R9 4.45637 -0.00057 0.00000 -0.01348 -0.01431 4.44206 R10 2.07735 -0.00061 0.00000 -0.00321 -0.00321 2.07414 R11 2.07950 -0.00049 0.00000 -0.00273 -0.00273 2.07677 R12 4.49573 -0.00175 0.00000 -0.02984 -0.02977 4.46596 R13 2.07197 0.00284 0.00000 0.00221 0.00221 2.07417 R14 2.07217 0.00245 0.00000 0.00232 0.00232 2.07450 R15 2.07200 0.00309 0.00000 0.00135 0.00135 2.07335 R16 2.07253 0.00273 0.00000 0.00095 0.00095 2.07347 A1 1.96029 -0.00018 0.00000 0.03808 0.03340 1.99369 A2 2.07739 0.00427 0.00000 0.03484 0.03368 2.11107 A3 2.04276 0.00377 0.00000 0.02170 0.01611 2.05887 A4 1.96124 -0.00031 0.00000 0.03263 0.02715 1.98839 A5 2.07681 0.00516 0.00000 0.03839 0.03646 2.11327 A6 2.04343 0.00306 0.00000 0.02826 0.02287 2.06631 A7 1.96302 0.00092 0.00000 0.02290 0.01405 1.97707 A8 2.09821 0.00389 0.00000 0.03474 0.03189 2.13010 A9 1.65396 -0.00878 0.00000 -0.08967 -0.08823 1.56573 A10 2.06768 0.00326 0.00000 0.03589 0.03291 2.10059 A11 1.67585 -0.00938 0.00000 -0.09086 -0.08934 1.58651 A12 1.89225 0.00320 0.00000 0.01168 0.01115 1.90340 A13 2.09106 0.00439 0.00000 0.03787 0.03587 2.12693 A14 2.06811 0.00278 0.00000 0.03376 0.03177 2.09988 A15 1.85005 0.00414 0.00000 0.03638 0.03648 1.88653 A16 1.97180 0.00087 0.00000 0.02207 0.01108 1.98289 A17 1.70766 -0.01005 0.00000 -0.10936 -0.10832 1.59934 A18 1.66506 -0.00906 0.00000 -0.09876 -0.09803 1.56702 A19 1.75266 -0.00993 0.00000 -0.06828 -0.06653 1.68613 A20 2.08893 0.00447 0.00000 0.03344 0.02637 2.11530 A21 2.09197 0.00420 0.00000 0.02330 0.02077 2.11274 A22 1.67352 -0.00612 0.00000 -0.08403 -0.08317 1.59036 A23 1.77694 0.00035 0.00000 0.00694 0.00692 1.78385 A24 1.96467 0.00004 0.00000 0.02328 0.02069 1.98536 A25 1.78013 -0.01158 0.00000 -0.08323 -0.08116 1.69897 A26 2.09131 0.00426 0.00000 0.02419 0.01701 2.10832 A27 2.08907 0.00529 0.00000 0.02234 0.02027 2.10934 A28 1.63807 -0.00558 0.00000 -0.07239 -0.07183 1.56624 A29 1.78576 0.00053 0.00000 0.02051 0.01968 1.80545 A30 1.96326 -0.00027 0.00000 0.02929 0.02770 1.99096 D1 0.01172 0.00008 0.00000 -0.00815 -0.00764 0.00408 D2 2.49477 0.01230 0.00000 0.14291 0.14521 2.63998 D3 -2.46957 -0.01234 0.00000 -0.14989 -0.15148 -2.62105 D4 0.01349 -0.00012 0.00000 0.00118 0.00136 0.01485 D5 1.08651 0.00080 0.00000 0.00230 0.00399 1.09049 D6 -0.68667 0.01335 0.00000 0.13341 0.13483 -0.55184 D7 3.03867 -0.00423 0.00000 -0.02030 -0.01973 3.01894 D8 -1.36440 -0.01076 0.00000 -0.15231 -0.15171 -1.51610 D9 -3.13757 0.00179 0.00000 -0.02119 -0.02086 3.12475 D10 0.58777 -0.01579 0.00000 -0.17490 -0.17542 0.41234 D11 -1.10946 -0.00087 0.00000 -0.01050 -0.01135 -1.12081 D12 0.68814 -0.01298 0.00000 -0.14303 -0.14484 0.54330 D13 -3.03308 0.00374 0.00000 0.01792 0.01762 -3.01546 D14 1.34337 0.01075 0.00000 0.14939 0.14997 1.49334 D15 3.14096 -0.00137 0.00000 0.01686 0.01649 -3.12573 D16 -0.58025 0.01535 0.00000 0.17781 0.17895 -0.40130 D17 -0.00823 -0.00002 0.00000 -0.00021 0.00005 -0.00818 D18 2.52899 0.01466 0.00000 0.17484 0.17622 2.70521 D19 -1.91306 0.00749 0.00000 0.09258 0.09337 -1.81969 D20 -2.53877 -0.01473 0.00000 -0.17470 -0.17609 -2.71486 D21 -0.00155 -0.00005 0.00000 0.00035 0.00008 -0.00147 D22 1.83959 -0.00722 0.00000 -0.08191 -0.08277 1.75682 D23 1.86231 -0.00685 0.00000 -0.08760 -0.08821 1.77410 D24 -1.88365 0.00783 0.00000 0.08744 0.08796 -1.79569 D25 -0.04252 0.00066 0.00000 0.00518 0.00511 -0.03740 D26 -3.12475 0.00007 0.00000 -0.01030 -0.01054 -3.13529 D27 1.03470 -0.00055 0.00000 -0.00567 -0.00893 1.02577 D28 -0.96481 0.00103 0.00000 -0.00812 -0.00972 -0.97453 D29 -1.14845 -0.00159 0.00000 -0.01292 -0.00980 -1.15824 D30 3.01100 -0.00221 0.00000 -0.00829 -0.00819 3.00281 D31 1.01149 -0.00063 0.00000 -0.01073 -0.00898 1.00251 D32 0.99317 -0.00124 0.00000 -0.01133 -0.01000 0.98317 D33 -1.13057 -0.00187 0.00000 -0.00670 -0.00839 -1.13896 D34 -3.13008 -0.00029 0.00000 -0.00915 -0.00918 -3.13926 D35 -0.91389 0.00175 0.00000 0.01633 0.01478 -0.89910 D36 1.20832 0.00214 0.00000 0.00306 0.00515 1.21348 D37 -3.08482 0.00046 0.00000 0.01749 0.01750 -3.06732 D38 -3.08090 -0.00016 0.00000 0.00961 0.01067 -3.07023 D39 -0.95869 0.00024 0.00000 -0.00365 0.00104 -0.95765 D40 1.03135 -0.00145 0.00000 0.01078 0.01339 1.04474 D41 1.21034 0.00237 0.00000 0.02420 0.01966 1.23001 D42 -2.95063 0.00276 0.00000 0.01094 0.01003 -2.94060 D43 -0.96059 0.00107 0.00000 0.02537 0.02238 -0.93821 Item Value Threshold Converged? Maximum Force 0.015794 0.000015 NO RMS Force 0.006036 0.000010 NO Maximum Displacement 0.168472 0.000060 NO RMS Displacement 0.057666 0.000040 NO Predicted change in Energy=-2.739412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296456 -0.081203 0.512598 2 6 0 -0.796821 1.261407 0.488943 3 1 0 -0.807248 -0.742442 1.234188 4 1 0 -1.621485 1.444779 1.200652 5 6 0 1.488324 2.108897 1.961996 6 1 0 2.053684 2.971731 1.585833 7 1 0 0.690415 2.385680 2.665829 8 6 0 2.005452 0.867840 1.974949 9 1 0 3.016200 0.657367 1.602406 10 1 0 1.635495 0.120200 2.690435 11 6 0 0.006524 2.304019 0.147692 12 1 0 0.830237 2.177050 -0.566530 13 1 0 -0.340869 3.341081 0.242207 14 6 0 1.025503 -0.353980 0.205215 15 1 0 1.573122 0.263537 -0.517675 16 1 0 1.436469 -1.363192 0.333740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433013 0.000000 3 H 1.104010 2.137969 0.000000 4 H 2.134886 1.104638 2.334104 0.000000 5 C 3.175332 2.847808 3.732224 3.269803 0.000000 6 H 3.999425 3.500536 4.701454 3.998351 1.098004 7 H 3.419916 2.866128 3.752031 2.894291 1.099385 8 C 2.887547 3.196223 3.324608 3.753273 1.344549 9 H 3.564667 4.017933 4.088252 4.721180 2.137908 10 H 2.918214 3.473483 2.971835 3.818623 2.123017 11 C 2.431920 1.359726 3.335209 2.120714 2.350639 12 H 2.744752 2.144701 3.800971 3.109678 2.613651 13 H 3.433236 2.143318 4.228084 2.480838 2.796766 14 C 1.384365 2.451702 2.137444 3.351563 3.060433 15 H 2.162320 2.761459 3.122047 3.814904 3.092138 16 H 2.162988 3.449666 2.496078 4.241146 3.835272 6 7 8 9 10 6 H 0.000000 7 H 1.835306 0.000000 8 C 2.140116 2.123787 0.000000 9 H 2.506590 3.086617 1.097588 0.000000 10 H 3.086464 2.454828 1.098979 1.838125 0.000000 11 C 2.589392 2.610629 3.065483 3.726366 3.726682 12 H 2.600194 3.242101 3.090999 3.433970 3.935340 13 H 2.770493 2.801835 3.824204 4.508034 4.502656 14 C 3.744812 3.697653 2.363282 2.633977 2.602548 15 H 3.462658 3.926494 2.601012 2.594671 3.211917 16 H 4.554147 4.477641 2.827510 2.861419 2.791787 11 12 13 14 15 11 C 0.000000 12 H 1.097606 0.000000 13 H 1.097776 1.838617 0.000000 14 C 2.847207 2.653268 3.939774 0.000000 15 H 2.657162 2.053240 3.702980 1.097171 0.000000 16 H 3.940532 3.702880 5.029661 1.097233 1.841149 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 1.273336 0.728283 0.365953 2 6 0 1.285400 -0.704619 0.352865 3 1 0 1.458712 1.173892 1.358881 4 1 0 1.474872 -1.160089 1.341234 5 6 0 -1.558916 -0.699083 0.211982 6 1 0 -2.038282 -1.313304 -0.561680 7 1 0 -1.412942 -1.232880 1.161929 8 6 0 -1.607501 0.644374 0.188000 9 1 0 -2.123218 1.191347 -0.611722 10 1 0 -1.503018 1.219909 1.118375 11 6 0 0.549480 -1.404579 -0.551199 12 1 0 0.345775 -1.002338 -1.551922 13 1 0 0.465386 -2.497322 -0.488329 14 6 0 0.497566 1.442086 -0.531340 15 1 0 0.297007 1.050264 -1.536345 16 1 0 0.399526 2.531747 -0.447984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2496478 3.4321749 2.3018606 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1823594401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.002901 -0.006969 -0.001784 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.116116106730 A.U. after 14 cycles NFock= 13 Conv=0.55D-09 -V/T= 1.0054 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 0.049078828 -0.001004421 0.014843926 2 6 0.021476515 0.009569114 0.020455457 3 1 -0.005827335 -0.006837196 -0.010370517 4 1 -0.009445275 0.000702765 -0.010064941 5 6 0.014731347 0.002705927 0.019167134 6 1 -0.004174348 -0.000839052 -0.009751176 7 1 -0.007144237 -0.000698369 -0.007034016 8 6 0.010814120 0.008741968 0.017687779 9 1 -0.003522645 -0.003027996 -0.009666089 10 1 -0.005311871 -0.004985270 -0.006992550 11 6 -0.025616472 -0.003075916 -0.023823598 12 1 0.005396721 0.000747466 0.004582676 13 1 0.002544063 0.000720465 0.006187374 14 6 -0.048405297 -0.007589025 -0.016832809 15 1 0.003849229 0.002941444 0.004969370 16 1 0.001556656 0.001928094 0.006641979 ------------------------------------------------------------------- Cartesian Forces: Max 0.049078828 RMS 0.014157839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037552115 RMS 0.005543826 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 --- -0.11491 0.00011 0.00564 0.00676 0.00809 Eigenvalues --- 0.00937 0.01223 0.01402 0.01498 0.01717 Eigenvalues --- 0.02275 0.02698 0.03041 0.03234 0.03291 Eigenvalues --- 0.03389 0.03987 0.04316 0.04787 0.05071 Eigenvalues --- 0.05272 0.05618 0.05886 0.05983 0.06792 Eigenvalues --- 0.07418 0.13650 0.15662 0.23606 0.25853 Eigenvalues --- 0.29766 0.30713 0.30804 0.32044 0.32820 Eigenvalues --- 0.33589 0.36830 0.38564 0.38756 0.42303 Eigenvalues --- 0.42397 0.50180 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 0.62896 0.62698 0.18522 -0.18095 -0.15914 R3 D18 D20 A23 A22 1 -0.13776 0.11295 -0.10960 -0.07927 -0.07571 RFO step: Lambda0=2.885572917D-03 Lambda=-2.94177824D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.05840570 RMS(Int)= 0.00270379 Iteration 2 RMS(Cart)= 0.00232372 RMS(Int)= 0.00149128 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00149127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70800 0.00686 0.00000 -0.00770 -0.00696 2.70105 R2 2.08628 0.00001 0.00000 -0.00129 -0.00129 2.08499 R3 2.61607 -0.03755 0.00000 -0.12176 -0.12138 2.49469 R4 2.08746 0.00068 0.00000 -0.00482 -0.00482 2.08264 R5 2.56951 -0.00961 0.00000 0.02864 0.02904 2.59855 R6 2.07493 0.00053 0.00000 -0.00225 -0.00225 2.07268 R7 2.07754 0.00051 0.00000 -0.00192 -0.00192 2.07561 R8 2.54083 0.00305 0.00000 0.07132 0.07057 2.61140 R9 4.44206 0.00396 0.00000 -0.11349 -0.11289 4.32917 R10 2.07414 0.00062 0.00000 -0.00167 -0.00167 2.07247 R11 2.07677 0.00063 0.00000 -0.00214 -0.00214 2.07463 R12 4.46596 0.00392 0.00000 -0.14851 -0.14959 4.31637 R13 2.07417 0.00098 0.00000 0.00047 0.00047 2.07465 R14 2.07450 0.00041 0.00000 -0.00086 -0.00086 2.07363 R15 2.07335 0.00030 0.00000 0.00218 0.00218 2.07554 R16 2.07347 -0.00041 0.00000 0.00192 0.00192 2.07539 A1 1.99369 0.00026 0.00000 0.01439 0.00846 2.00214 A2 2.11107 0.00393 0.00000 0.02672 0.02456 2.13563 A3 2.05887 0.00031 0.00000 0.03662 0.03165 2.09052 A4 1.98839 0.00106 0.00000 0.03318 0.02937 2.01777 A5 2.11327 0.00175 0.00000 0.02363 0.02267 2.13594 A6 2.06631 0.00133 0.00000 0.00911 0.00425 2.07055 A7 1.97707 0.00008 0.00000 0.03962 0.03801 2.01508 A8 2.13010 0.00307 0.00000 -0.00090 -0.00186 2.12824 A9 1.56573 -0.00471 0.00000 -0.04806 -0.04823 1.51749 A10 2.10059 0.00057 0.00000 -0.00655 -0.00713 2.09346 A11 1.58651 -0.00234 0.00000 -0.02751 -0.02760 1.55891 A12 1.90340 -0.00217 0.00000 0.00138 0.00164 1.90504 A13 2.12693 0.00161 0.00000 -0.00252 -0.00333 2.12360 A14 2.09988 0.00202 0.00000 0.00348 0.00311 2.10298 A15 1.88653 -0.00039 0.00000 0.01428 0.01304 1.89957 A16 1.98289 -0.00007 0.00000 0.03367 0.03111 2.01400 A17 1.59934 -0.00330 0.00000 -0.05132 -0.05066 1.54868 A18 1.56702 -0.00547 0.00000 -0.04723 -0.04657 1.52046 A19 1.68613 -0.00462 0.00000 -0.05183 -0.05039 1.63574 A20 2.11530 0.00033 0.00000 0.00229 -0.00114 2.11415 A21 2.11274 0.00295 0.00000 0.00945 0.00892 2.12166 A22 1.59036 -0.00350 0.00000 -0.06174 -0.06161 1.52874 A23 1.78385 -0.00074 0.00000 0.03156 0.03024 1.81409 A24 1.98536 0.00021 0.00000 0.02103 0.02096 2.00632 A25 1.69897 -0.00085 0.00000 -0.02775 -0.02601 1.67296 A26 2.10832 0.00181 0.00000 0.03255 0.02889 2.13721 A27 2.10934 0.00055 0.00000 0.01446 0.01224 2.12158 A28 1.56624 -0.00498 0.00000 -0.08334 -0.08302 1.48323 A29 1.80545 -0.00208 0.00000 -0.01243 -0.01226 1.79318 A30 1.99096 0.00085 0.00000 0.00322 0.00028 1.99124 D1 0.00408 -0.00016 0.00000 0.01763 0.01589 0.01997 D2 2.63998 0.00858 0.00000 0.15399 0.15405 2.79403 D3 -2.62105 -0.00914 0.00000 -0.14760 -0.14924 -2.77029 D4 0.01485 -0.00039 0.00000 -0.01123 -0.01108 0.00377 D5 1.09049 0.00239 0.00000 0.01952 0.01968 1.11018 D6 -0.55184 0.00845 0.00000 0.12885 0.13023 -0.42161 D7 3.01894 -0.00053 0.00000 -0.00946 -0.00890 3.01004 D8 -1.51610 -0.00695 0.00000 -0.14522 -0.14684 -1.66295 D9 3.12475 -0.00088 0.00000 -0.03590 -0.03630 3.08845 D10 0.41234 -0.00987 0.00000 -0.17421 -0.17543 0.23691 D11 -1.12081 -0.00223 0.00000 0.00292 0.00128 -1.11953 D12 0.54330 -0.00916 0.00000 -0.10174 -0.10197 0.44133 D13 -3.01546 0.00083 0.00000 -0.00344 -0.00405 -3.01951 D14 1.49334 0.00683 0.00000 0.15207 0.15062 1.64396 D15 -3.12573 -0.00011 0.00000 0.04742 0.04737 -3.07837 D16 -0.40130 0.00988 0.00000 0.14571 0.14528 -0.25602 D17 -0.00818 0.00008 0.00000 -0.00545 -0.00566 -0.01384 D18 2.70521 0.00993 0.00000 0.09859 0.09883 2.80405 D19 -1.81969 0.00378 0.00000 0.05093 0.05099 -1.76870 D20 -2.71486 -0.01012 0.00000 -0.10310 -0.10334 -2.81820 D21 -0.00147 -0.00028 0.00000 0.00094 0.00115 -0.00032 D22 1.75682 -0.00643 0.00000 -0.04672 -0.04670 1.71012 D23 1.77410 -0.00598 0.00000 -0.06626 -0.06654 1.70756 D24 -1.79569 0.00386 0.00000 0.03778 0.03795 -1.75774 D25 -0.03740 -0.00229 0.00000 -0.00988 -0.00990 -0.04730 D26 -3.13529 -0.00182 0.00000 -0.04671 -0.04576 3.10214 D27 1.02577 -0.00121 0.00000 -0.03500 -0.03640 0.98937 D28 -0.97453 -0.00047 0.00000 -0.04522 -0.04545 -1.01998 D29 -1.15824 -0.00182 0.00000 -0.00784 -0.00631 -1.16455 D30 3.00281 -0.00120 0.00000 0.00388 0.00305 3.00586 D31 1.00251 -0.00046 0.00000 -0.00635 -0.00599 0.99652 D32 0.98317 -0.00271 0.00000 -0.02618 -0.02498 0.95819 D33 -1.13896 -0.00209 0.00000 -0.01447 -0.01562 -1.15458 D34 -3.13926 -0.00135 0.00000 -0.02469 -0.02467 3.11926 D35 -0.89910 -0.00004 0.00000 -0.00330 -0.00429 -0.90339 D36 1.21348 0.00100 0.00000 0.01530 0.01547 1.22895 D37 -3.06732 0.00035 0.00000 -0.00444 -0.00436 -3.07167 D38 -3.07023 -0.00031 0.00000 0.01707 0.01681 -3.05342 D39 -0.95765 0.00072 0.00000 0.03566 0.03657 -0.92108 D40 1.04474 0.00008 0.00000 0.01592 0.01674 1.06148 D41 1.23001 -0.00005 0.00000 -0.01480 -0.01619 1.21381 D42 -2.94060 0.00099 0.00000 0.00380 0.00357 -2.93703 D43 -0.93821 0.00034 0.00000 -0.01594 -0.01626 -0.95447 Item Value Threshold Converged? Maximum Force 0.037552 0.000015 NO RMS Force 0.005544 0.000010 NO Maximum Displacement 0.191711 0.000060 NO RMS Displacement 0.058630 0.000040 NO Predicted change in Energy=-1.638744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227326 -0.071782 0.577718 2 6 0 -0.744555 1.260392 0.549856 3 1 0 -0.798497 -0.775322 1.207106 4 1 0 -1.637325 1.437864 1.171194 5 6 0 1.469564 2.121097 1.930021 6 1 0 2.021526 2.967706 1.503885 7 1 0 0.654953 2.386528 2.617312 8 6 0 1.986579 0.839578 1.935307 9 1 0 2.967706 0.612656 1.500957 10 1 0 1.589384 0.081474 2.622897 11 6 0 0.019119 2.339076 0.170216 12 1 0 0.882640 2.216630 -0.496586 13 1 0 -0.353759 3.367119 0.260760 14 6 0 1.018760 -0.353115 0.244735 15 1 0 1.611195 0.290927 -0.419007 16 1 0 1.438581 -1.358058 0.386107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429332 0.000000 3 H 1.103329 2.139864 0.000000 4 H 2.149266 1.102088 2.367090 0.000000 5 C 3.084944 2.747360 3.749126 3.270380 0.000000 6 H 3.892764 3.387668 4.695835 3.979735 1.096814 7 H 3.313857 2.738828 3.754796 2.871543 1.098368 8 C 2.752272 3.091221 3.300731 3.751599 1.381891 9 H 3.395446 3.886519 4.024563 4.689991 2.168852 10 H 2.739832 3.336857 2.905260 3.789312 2.157428 11 C 2.457444 1.375095 3.382767 2.134936 2.290899 12 H 2.760975 2.158054 3.831523 3.120608 2.498406 13 H 3.455791 2.162082 4.272374 2.489671 2.768304 14 C 1.320135 2.409519 2.099247 3.334775 3.027398 15 H 2.122540 2.725456 3.096408 3.794349 2.981194 16 H 2.113402 3.413089 2.453189 4.230218 3.806462 6 7 8 9 10 6 H 0.000000 7 H 1.856073 0.000000 8 C 2.171699 2.152071 0.000000 9 H 2.538016 3.121169 1.096706 0.000000 10 H 3.125583 2.487261 1.097846 1.854906 0.000000 11 C 2.486661 2.528797 3.038904 3.666819 3.684853 12 H 2.421376 3.126830 3.004839 3.303091 3.845719 13 H 2.710510 2.744520 3.830111 4.489686 4.488982 14 C 3.690373 3.642406 2.284124 2.511811 2.483976 15 H 3.321300 3.811190 2.446370 2.372739 3.049184 16 H 4.505718 4.428801 2.744072 2.732184 2.664249 11 12 13 14 15 11 C 0.000000 12 H 1.097856 0.000000 13 H 1.097319 1.850914 0.000000 14 C 2.872756 2.677998 3.965376 0.000000 15 H 2.660226 2.060374 3.712962 1.098326 0.000000 16 H 3.966142 3.723790 5.055244 1.098247 1.843137 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 1.236628 0.695800 0.334088 2 6 0 1.205878 -0.733133 0.347982 3 1 0 1.578438 1.159023 1.275323 4 1 0 1.505934 -1.206860 1.296742 5 6 0 -1.538041 -0.649215 0.239089 6 1 0 -2.021725 -1.244228 -0.545136 7 1 0 -1.363374 -1.172659 1.188778 8 6 0 -1.512025 0.731811 0.197663 9 1 0 -1.964093 1.291716 -0.629926 10 1 0 -1.317954 1.312896 1.108674 11 6 0 0.455357 -1.462275 -0.544182 12 1 0 0.183863 -1.052256 -1.525743 13 1 0 0.351286 -2.550776 -0.452297 14 6 0 0.543126 1.409121 -0.533659 15 1 0 0.223167 1.007636 -1.504616 16 1 0 0.478919 2.502854 -0.457683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2104424 3.6858653 2.3846287 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2574552231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 0.006563 -0.009272 0.021282 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.109271497938 A.U. after 14 cycles NFock= 13 Conv=0.46D-09 -V/T= 1.0051 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 -0.034291727 0.013062056 0.023884444 2 6 0.017821069 0.029734162 0.005630499 3 1 -0.005324975 -0.004636697 -0.005647187 4 1 -0.005653010 -0.000160562 -0.006574275 5 6 0.028909429 -0.038047432 0.017210057 6 1 -0.002160069 -0.001639198 -0.004469976 7 1 -0.002591225 -0.000163132 -0.004301934 8 6 -0.004247776 0.048721687 0.016931085 9 1 -0.002441384 -0.000544864 -0.004205698 10 1 -0.002099725 -0.001127144 -0.003436172 11 6 -0.029440554 -0.022893852 -0.012329355 12 1 0.002228552 0.001398209 0.002111266 13 1 0.001305566 -0.000769125 0.004007955 14 6 0.032039244 -0.023646031 -0.031887569 15 1 0.003381132 0.000962325 0.000102781 16 1 0.002565455 -0.000250403 0.002974080 ------------------------------------------------------------------- Cartesian Forces: Max 0.048721687 RMS 0.016369679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043670501 RMS 0.007611597 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10760 -0.00759 0.00021 0.00580 0.00689 Eigenvalues --- 0.00895 0.01157 0.01200 0.01493 0.01696 Eigenvalues --- 0.02219 0.02672 0.03112 0.03188 0.03280 Eigenvalues --- 0.03314 0.03977 0.04359 0.04676 0.04867 Eigenvalues --- 0.05138 0.05495 0.05855 0.05946 0.06689 Eigenvalues --- 0.07029 0.13506 0.15450 0.24325 0.26611 Eigenvalues --- 0.30705 0.30795 0.31998 0.32158 0.33587 Eigenvalues --- 0.33992 0.38559 0.38739 0.40862 0.42324 Eigenvalues --- 0.44570 0.50539 Eigenvectors required to have negative eigenvalues: R9 R12 R3 R1 R8 1 -0.60832 -0.59324 0.18937 -0.18426 0.15048 D18 D20 R5 A28 A22 1 -0.14699 0.14488 0.13752 0.10145 0.09640 RFO step: Lambda0=4.949269720D-03 Lambda=-2.89882510D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.05526090 RMS(Int)= 0.00278243 Iteration 2 RMS(Cart)= 0.00246851 RMS(Int)= 0.00103678 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00103678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70105 0.00376 0.00000 -0.04297 -0.04282 2.65822 R2 2.08499 0.00249 0.00000 -0.00641 -0.00641 2.07858 R3 2.49469 0.04367 0.00000 0.14549 0.14530 2.63999 R4 2.08264 0.00085 0.00000 -0.00090 -0.00090 2.08175 R5 2.59855 -0.02607 0.00000 -0.06505 -0.06471 2.53384 R6 2.07268 -0.00062 0.00000 0.00355 0.00355 2.07622 R7 2.07561 -0.00081 0.00000 0.00091 0.00091 2.07653 R8 2.61140 -0.03780 0.00000 -0.03417 -0.03430 2.57710 R9 4.32917 0.01401 0.00000 -0.15109 -0.15151 4.17767 R10 2.07247 -0.00041 0.00000 0.00289 0.00289 2.07536 R11 2.07463 -0.00061 0.00000 0.00300 0.00300 2.07762 R12 4.31637 0.01444 0.00000 -0.12457 -0.12426 4.19211 R13 2.07465 0.00031 0.00000 0.00142 0.00142 2.07607 R14 2.07363 -0.00083 0.00000 0.00272 0.00272 2.07636 R15 2.07554 0.00233 0.00000 -0.00037 -0.00037 2.07517 R16 2.07539 0.00159 0.00000 -0.00143 -0.00143 2.07395 A1 2.00214 0.00189 0.00000 0.04553 0.04233 2.04448 A2 2.13563 -0.00479 0.00000 0.00177 0.00054 2.13617 A3 2.09052 0.00362 0.00000 -0.00439 -0.00831 2.08221 A4 2.01777 -0.00033 0.00000 0.02369 0.01899 2.03676 A5 2.13594 0.00016 0.00000 0.00992 0.00847 2.14440 A6 2.07055 0.00122 0.00000 0.01638 0.01185 2.08241 A7 2.01508 0.00010 0.00000 0.01806 0.01739 2.03247 A8 2.12824 -0.00275 0.00000 -0.01650 -0.01694 2.11130 A9 1.51749 -0.00110 0.00000 -0.02367 -0.02339 1.49410 A10 2.09346 0.00359 0.00000 0.01033 0.01077 2.10424 A11 1.55891 -0.00741 0.00000 -0.02752 -0.02756 1.53135 A12 1.90504 0.00509 0.00000 0.01590 0.01573 1.92077 A13 2.12360 0.00133 0.00000 -0.00912 -0.00922 2.11438 A14 2.10298 -0.00060 0.00000 -0.01024 -0.01016 2.09282 A15 1.89957 0.00268 0.00000 0.02079 0.02139 1.92095 A16 2.01400 0.00021 0.00000 0.02771 0.02739 2.04139 A17 1.54868 -0.00603 0.00000 -0.04402 -0.04434 1.50434 A18 1.52046 0.00014 0.00000 0.00051 0.00052 1.52098 A19 1.63574 0.00377 0.00000 0.00846 0.00982 1.64556 A20 2.11415 0.00415 0.00000 0.02938 0.02908 2.14324 A21 2.12166 -0.00382 0.00000 -0.01299 -0.01408 2.10758 A22 1.52874 -0.00608 0.00000 -0.07724 -0.07739 1.45135 A23 1.81409 -0.00036 0.00000 0.01920 0.01928 1.83337 A24 2.00632 0.00058 0.00000 -0.00095 -0.00107 2.00525 A25 1.67296 -0.00625 0.00000 -0.03289 -0.03248 1.64048 A26 2.13721 -0.00053 0.00000 -0.00518 -0.00618 2.13103 A27 2.12158 0.00266 0.00000 -0.00505 -0.00497 2.11661 A28 1.48323 -0.00114 0.00000 -0.03920 -0.03921 1.44402 A29 1.79318 0.00277 0.00000 0.04801 0.04742 1.84060 A30 1.99124 -0.00084 0.00000 0.01740 0.01790 2.00914 D1 0.01997 0.00030 0.00000 -0.01933 -0.01802 0.00195 D2 2.79403 0.00369 0.00000 0.13411 0.13618 2.93022 D3 -2.77029 -0.00277 0.00000 -0.15134 -0.15233 -2.92262 D4 0.00377 0.00063 0.00000 0.00210 0.00187 0.00564 D5 1.11018 -0.00277 0.00000 -0.02149 -0.02140 1.08877 D6 -0.42161 0.00258 0.00000 0.04626 0.04562 -0.37599 D7 3.01004 -0.00283 0.00000 0.01278 0.01245 3.02249 D8 -1.66295 -0.00554 0.00000 -0.16961 -0.16834 -1.83129 D9 3.08845 -0.00019 0.00000 -0.10186 -0.10132 2.98713 D10 0.23691 -0.00560 0.00000 -0.13534 -0.13449 0.10243 D11 -1.11953 0.00319 0.00000 0.01059 0.01112 -1.10841 D12 0.44133 -0.00140 0.00000 -0.07292 -0.07297 0.36836 D13 -3.01951 0.00216 0.00000 -0.01463 -0.01457 -3.03408 D14 1.64396 0.00636 0.00000 0.16984 0.17057 1.81453 D15 -3.07837 0.00177 0.00000 0.08633 0.08648 -2.99189 D16 -0.25602 0.00533 0.00000 0.14462 0.14488 -0.11114 D17 -0.01384 0.00001 0.00000 0.00263 0.00275 -0.01108 D18 2.80405 0.00352 0.00000 0.03844 0.03845 2.84249 D19 -1.76870 0.00516 0.00000 0.04806 0.04828 -1.72042 D20 -2.81820 -0.00336 0.00000 -0.04275 -0.04266 -2.86086 D21 -0.00032 0.00015 0.00000 -0.00695 -0.00697 -0.00729 D22 1.71012 0.00179 0.00000 0.00267 0.00286 1.71299 D23 1.70756 0.00088 0.00000 -0.02368 -0.02361 1.68395 D24 -1.75774 0.00439 0.00000 0.01213 0.01209 -1.74566 D25 -0.04730 0.00603 0.00000 0.02175 0.02192 -0.02538 D26 3.10214 0.00277 0.00000 -0.02314 -0.02279 3.07935 D27 0.98937 -0.00104 0.00000 -0.04859 -0.04902 0.94035 D28 -1.01998 -0.00007 0.00000 -0.02930 -0.02933 -1.04931 D29 -1.16455 0.00340 0.00000 -0.00235 -0.00157 -1.16612 D30 3.00586 -0.00042 0.00000 -0.02780 -0.02779 2.97807 D31 0.99652 0.00055 0.00000 -0.00851 -0.00811 0.98841 D32 0.95819 0.00531 0.00000 0.00094 0.00194 0.96013 D33 -1.15458 0.00150 0.00000 -0.02452 -0.02429 -1.17886 D34 3.11926 0.00247 0.00000 -0.00522 -0.00460 3.11466 D35 -0.90339 0.00156 0.00000 0.01500 0.01393 -0.88946 D36 1.22895 0.00121 0.00000 0.00850 0.00874 1.23768 D37 -3.07167 0.00012 0.00000 0.01832 0.01798 -3.05370 D38 -3.05342 0.00198 0.00000 0.03803 0.03747 -3.01595 D39 -0.92108 0.00162 0.00000 0.03153 0.03227 -0.88881 D40 1.06148 0.00053 0.00000 0.04134 0.04151 1.10300 D41 1.21381 0.00138 0.00000 0.00736 0.00654 1.22035 D42 -2.93703 0.00102 0.00000 0.00085 0.00134 -2.93569 D43 -0.95447 -0.00007 0.00000 0.01067 0.01059 -0.94388 Item Value Threshold Converged? Maximum Force 0.043671 0.000015 NO RMS Force 0.007612 0.000010 NO Maximum Displacement 0.195479 0.000060 NO RMS Displacement 0.055198 0.000040 NO Predicted change in Energy=-1.309307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240492 -0.038779 0.634661 2 6 0 -0.728094 1.280384 0.606860 3 1 0 -0.856668 -0.790727 1.149211 4 1 0 -1.693149 1.461960 1.106109 5 6 0 1.462347 2.107707 1.889634 6 1 0 2.005137 2.937166 1.415820 7 1 0 0.647927 2.383203 2.573953 8 6 0 1.978653 0.845512 1.898704 9 1 0 2.943977 0.623255 1.424497 10 1 0 1.583659 0.096661 2.600098 11 6 0 0.021443 2.325336 0.227184 12 1 0 0.921755 2.217773 -0.393144 13 1 0 -0.360751 3.351856 0.313557 14 6 0 1.070149 -0.360024 0.273141 15 1 0 1.677414 0.296759 -0.363850 16 1 0 1.465241 -1.375269 0.406040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406670 0.000000 3 H 1.099937 2.144803 0.000000 4 H 2.141190 1.101613 2.403363 0.000000 5 C 3.013640 2.669833 3.785100 3.314824 0.000000 6 H 3.809109 3.296952 4.707249 3.993679 1.098690 7 H 3.227405 2.641799 3.790452 2.912713 1.098850 8 C 2.702662 3.030587 3.358283 3.806619 1.363742 9 H 3.347084 3.818960 4.064484 4.723107 2.148296 10 H 2.684923 3.273897 2.974513 3.851430 2.136301 11 C 2.413232 1.340852 3.366165 2.111340 2.210725 12 H 2.738472 2.144926 3.820042 3.107529 2.348495 13 H 3.407928 2.124138 4.255026 2.444408 2.712123 14 C 1.397023 2.456824 2.160007 3.413104 2.975998 15 H 2.188144 2.774215 3.145402 3.857353 2.898962 16 H 2.178990 3.450152 2.507041 4.302952 3.785787 6 7 8 9 10 6 H 0.000000 7 H 1.868198 0.000000 8 C 2.146834 2.142728 0.000000 9 H 2.497134 3.112958 1.098236 0.000000 10 H 3.106223 2.470738 1.099432 1.873447 0.000000 11 C 2.392119 2.429641 2.968928 3.587735 3.610849 12 H 2.227912 2.984294 2.872752 3.152092 3.727831 13 H 2.642797 2.658028 3.777203 4.427265 4.427786 14 C 3.612669 3.605177 2.218367 2.409085 2.426310 15 H 3.200996 3.747503 2.347558 2.215619 2.972173 16 H 4.461865 4.415197 2.724611 2.686637 2.644710 11 12 13 14 15 11 C 0.000000 12 H 1.098608 0.000000 13 H 1.098760 1.852131 0.000000 14 C 2.883237 2.666644 3.978336 0.000000 15 H 2.684528 2.064503 3.734516 1.098131 0.000000 16 H 3.976308 3.720756 5.068383 1.097490 1.852951 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 1.095572 0.865506 0.333350 2 6 0 1.298040 -0.526272 0.307216 3 1 0 1.497358 1.414851 1.197439 4 1 0 1.844211 -0.963032 1.158385 5 6 0 -1.344885 -0.900916 0.256238 6 1 0 -1.717475 -1.545430 -0.551784 7 1 0 -1.034540 -1.405923 1.181509 8 6 0 -1.572428 0.443642 0.242855 9 1 0 -2.124154 0.918208 -0.579645 10 1 0 -1.451883 1.029260 1.165498 11 6 0 0.665594 -1.337547 -0.552858 12 1 0 0.221535 -0.979536 -1.491782 13 1 0 0.772312 -2.428561 -0.478193 14 6 0 0.210803 1.509540 -0.535027 15 1 0 -0.106693 1.058696 -1.484674 16 1 0 -0.016845 2.577752 -0.427401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2403408 3.8533169 2.4511508 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0766226420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995782 -0.007940 -0.017641 -0.089692 Ang= -10.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.110133925516 A.U. after 14 cycles NFock= 13 Conv=0.54D-09 -V/T= 1.0051 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 0.047771800 -0.027217836 -0.009017005 2 6 -0.015073409 -0.004771848 0.007804657 3 1 -0.000798622 -0.002502892 -0.002503268 4 1 -0.004180402 -0.000603378 -0.001637731 5 6 0.019973439 -0.009571251 0.016809116 6 1 -0.000790352 0.000805451 0.000286225 7 1 0.000131509 0.001230393 -0.000961760 8 6 0.004182289 0.019815172 0.016098023 9 1 -0.000138266 -0.001166348 0.000584427 10 1 0.001605351 -0.001477061 -0.001656220 11 6 -0.001437745 0.019899407 -0.022884299 12 1 0.000094068 0.001028402 -0.002735401 13 1 0.001898894 0.001120071 0.001636331 14 6 -0.050486935 0.002894872 -0.002153306 15 1 -0.001563781 -0.001049362 -0.001998204 16 1 -0.001187839 0.001566208 0.002328416 ------------------------------------------------------------------- Cartesian Forces: Max 0.050486935 RMS 0.013245168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043543437 RMS 0.006753325 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10111 -0.00657 0.00036 0.00580 0.00679 Eigenvalues --- 0.00884 0.01187 0.01211 0.01494 0.01812 Eigenvalues --- 0.02226 0.02651 0.03068 0.03134 0.03249 Eigenvalues --- 0.03566 0.04172 0.04458 0.04615 0.04868 Eigenvalues --- 0.05272 0.05414 0.05880 0.05936 0.06527 Eigenvalues --- 0.06840 0.13432 0.15448 0.24631 0.28191 Eigenvalues --- 0.30705 0.30795 0.32035 0.32261 0.33586 Eigenvalues --- 0.35512 0.38557 0.38752 0.41534 0.42327 Eigenvalues --- 0.49422 0.55347 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R5 1 0.55109 0.54601 -0.16986 0.16971 -0.16962 R1 D16 R8 D10 A22 1 0.16709 0.16124 -0.15810 -0.15528 -0.13481 RFO step: Lambda0=8.584071741D-03 Lambda=-9.77934836D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.05022309 RMS(Int)= 0.00245046 Iteration 2 RMS(Cart)= 0.00220591 RMS(Int)= 0.00080396 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00080396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65822 0.01577 0.00000 -0.04656 -0.04623 2.61199 R2 2.07858 0.00099 0.00000 -0.00015 -0.00015 2.07843 R3 2.63999 -0.04354 0.00000 -0.03926 -0.03913 2.60086 R4 2.08175 0.00282 0.00000 -0.00550 -0.00550 2.07625 R5 2.53384 0.02337 0.00000 0.13904 0.13924 2.67309 R6 2.07622 0.00009 0.00000 0.00636 0.00636 2.08259 R7 2.07653 -0.00039 0.00000 0.00406 0.00406 2.08058 R8 2.57710 -0.00761 0.00000 0.00838 0.00805 2.58515 R9 4.17767 0.02165 0.00000 -0.18439 -0.18519 3.99247 R10 2.07536 -0.00014 0.00000 0.00574 0.00574 2.08110 R11 2.07762 -0.00063 0.00000 0.00163 0.00163 2.07926 R12 4.19211 0.02139 0.00000 -0.09556 -0.09500 4.09711 R13 2.07607 0.00152 0.00000 0.00249 0.00249 2.07856 R14 2.07636 0.00051 0.00000 0.00082 0.00082 2.07718 R15 2.07517 -0.00033 0.00000 0.00378 0.00378 2.07894 R16 2.07395 -0.00159 0.00000 0.00338 0.00338 2.07733 A1 2.04448 0.00049 0.00000 0.04286 0.04158 2.08605 A2 2.13617 0.00131 0.00000 -0.00120 -0.00212 2.13405 A3 2.08221 -0.00164 0.00000 -0.02363 -0.02536 2.05685 A4 2.03676 0.00122 0.00000 0.04085 0.03978 2.07654 A5 2.14440 -0.00421 0.00000 -0.02093 -0.02129 2.12312 A6 2.08241 0.00304 0.00000 -0.00552 -0.00662 2.07578 A7 2.03247 -0.00092 0.00000 -0.01523 -0.01768 2.01479 A8 2.11130 0.00218 0.00000 -0.01488 -0.01562 2.09568 A9 1.49410 -0.00170 0.00000 0.04205 0.04271 1.53681 A10 2.10424 -0.00096 0.00000 0.00595 0.00516 2.10939 A11 1.53135 0.00320 0.00000 0.04862 0.04881 1.58016 A12 1.92077 -0.00261 0.00000 -0.00702 -0.00772 1.91305 A13 2.11438 -0.00187 0.00000 -0.01939 -0.01979 2.09459 A14 2.09282 0.00342 0.00000 0.01975 0.01814 2.11096 A15 1.92095 0.00015 0.00000 0.01874 0.01904 1.93999 A16 2.04139 -0.00138 0.00000 -0.02114 -0.02215 2.01924 A17 1.50434 0.00261 0.00000 0.01127 0.01128 1.51562 A18 1.52098 -0.00373 0.00000 0.03965 0.03883 1.55981 A19 1.64556 -0.00129 0.00000 0.04162 0.04174 1.68730 A20 2.14324 -0.00173 0.00000 0.00105 -0.00132 2.14192 A21 2.10758 0.00276 0.00000 -0.02580 -0.02765 2.07994 A22 1.45135 0.00146 0.00000 0.03653 0.03632 1.48767 A23 1.83337 -0.00099 0.00000 0.02434 0.02512 1.85849 A24 2.00525 -0.00093 0.00000 -0.00044 -0.00220 2.00305 A25 1.64048 0.00775 0.00000 0.01824 0.01901 1.65949 A26 2.13103 0.00260 0.00000 0.02345 0.02193 2.15296 A27 2.11661 -0.00416 0.00000 -0.03711 -0.03754 2.07908 A28 1.44402 -0.00219 0.00000 0.04811 0.04771 1.49173 A29 1.84060 -0.00296 0.00000 0.01075 0.01008 1.85068 A30 2.00914 0.00099 0.00000 -0.00343 -0.00438 2.00475 D1 0.00195 -0.00068 0.00000 -0.01242 -0.01142 -0.00947 D2 2.93022 -0.00002 0.00000 0.06462 0.06702 2.99723 D3 -2.92262 -0.00133 0.00000 -0.10473 -0.10602 -3.02865 D4 0.00564 -0.00068 0.00000 -0.02769 -0.02758 -0.02194 D5 1.08877 -0.00064 0.00000 -0.02156 -0.02079 1.06798 D6 -0.37599 -0.00290 0.00000 -0.08981 -0.09042 -0.46641 D7 3.02249 -0.00026 0.00000 -0.00756 -0.00791 3.01458 D8 -1.83129 -0.00157 0.00000 -0.12379 -0.12185 -1.95314 D9 2.98713 -0.00383 0.00000 -0.19204 -0.19148 2.79565 D10 0.10243 -0.00119 0.00000 -0.10979 -0.10898 -0.00655 D11 -1.10841 0.00019 0.00000 0.02861 0.02889 -1.07951 D12 0.36836 0.00107 0.00000 0.09873 0.09875 0.46711 D13 -3.03408 0.00141 0.00000 -0.02046 -0.01959 -3.05367 D14 1.81453 0.00063 0.00000 0.11288 0.11271 1.92724 D15 -2.99189 0.00151 0.00000 0.18300 0.18257 -2.80931 D16 -0.11114 0.00184 0.00000 0.06381 0.06423 -0.04691 D17 -0.01108 0.00015 0.00000 -0.00311 -0.00296 -0.01405 D18 2.84249 0.00060 0.00000 -0.09097 -0.09085 2.75164 D19 -1.72042 -0.00237 0.00000 -0.02085 -0.02027 -1.74069 D20 -2.86086 -0.00088 0.00000 0.09726 0.09700 -2.76387 D21 -0.00729 -0.00043 0.00000 0.00940 0.00911 0.00182 D22 1.71299 -0.00340 0.00000 0.07953 0.07969 1.79268 D23 1.68395 -0.00270 0.00000 0.03819 0.03818 1.72213 D24 -1.74566 -0.00225 0.00000 -0.04967 -0.04971 -1.79537 D25 -0.02538 -0.00523 0.00000 0.02046 0.02087 -0.00451 D26 3.07935 -0.00172 0.00000 -0.04519 -0.04552 3.03383 D27 0.94035 -0.00011 0.00000 -0.04276 -0.04348 0.89687 D28 -1.04931 0.00049 0.00000 -0.05082 -0.05117 -1.10047 D29 -1.16612 -0.00285 0.00000 -0.06916 -0.06850 -1.23462 D30 2.97807 -0.00124 0.00000 -0.06673 -0.06647 2.91160 D31 0.98841 -0.00064 0.00000 -0.07478 -0.07415 0.91426 D32 0.96013 -0.00306 0.00000 -0.04431 -0.04414 0.91599 D33 -1.17886 -0.00145 0.00000 -0.04187 -0.04211 -1.22097 D34 3.11466 -0.00085 0.00000 -0.04993 -0.04979 3.06487 D35 -0.88946 -0.00383 0.00000 -0.03447 -0.03456 -0.92402 D36 1.23768 -0.00204 0.00000 -0.01264 -0.01251 1.22518 D37 -3.05370 -0.00151 0.00000 -0.00454 -0.00438 -3.05808 D38 -3.01595 -0.00286 0.00000 -0.02079 -0.02076 -3.03671 D39 -0.88881 -0.00107 0.00000 0.00104 0.00130 -0.88751 D40 1.10300 -0.00054 0.00000 0.00914 0.00943 1.11242 D41 1.22035 -0.00161 0.00000 0.00549 0.00545 1.22580 D42 -2.93569 0.00018 0.00000 0.02732 0.02750 -2.90818 D43 -0.94388 0.00071 0.00000 0.03542 0.03563 -0.90825 Item Value Threshold Converged? Maximum Force 0.043543 0.000015 NO RMS Force 0.006753 0.000010 NO Maximum Displacement 0.167209 0.000060 NO RMS Displacement 0.050063 0.000040 NO Predicted change in Energy=-1.473193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241974 -0.055730 0.652385 2 6 0 -0.741624 1.232931 0.638276 3 1 0 -0.856988 -0.871024 1.060728 4 1 0 -1.751941 1.416396 1.029109 5 6 0 1.463759 2.131696 1.858038 6 1 0 2.051176 2.939435 1.392170 7 1 0 0.706534 2.457944 2.587672 8 6 0 1.949535 0.852964 1.875121 9 1 0 2.922537 0.627122 1.411374 10 1 0 1.593410 0.122227 2.616640 11 6 0 0.067223 2.338722 0.286276 12 1 0 0.939572 2.249855 -0.377765 13 1 0 -0.347133 3.353473 0.368865 14 6 0 1.057603 -0.343889 0.302657 15 1 0 1.650445 0.276363 -0.385900 16 1 0 1.436412 -1.365714 0.446832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382208 0.000000 3 H 1.099859 2.149047 0.000000 4 H 2.142213 1.098703 2.456467 0.000000 5 C 3.024560 2.675689 3.877873 3.396985 0.000000 6 H 3.844065 3.358608 4.804880 4.112804 1.102058 7 H 3.311127 2.719919 3.982234 3.091608 1.100996 8 C 2.668993 2.986051 3.392926 3.838504 1.368000 9 H 3.325129 3.793516 4.080712 4.756030 2.142728 10 H 2.694179 3.255760 3.067876 3.922563 2.151802 11 C 2.441934 1.414536 3.428762 2.170678 2.112725 12 H 2.788008 2.211989 3.877729 3.149316 2.299467 13 H 3.422588 2.173684 4.311033 2.482272 2.643805 14 C 1.376316 2.415827 2.125606 3.394093 2.951727 15 H 2.183935 2.772356 3.113913 3.857221 2.917597 16 H 2.138993 3.396094 2.425134 4.271391 3.771488 6 7 8 9 10 6 H 0.000000 7 H 1.862557 0.000000 8 C 2.144046 2.151450 0.000000 9 H 2.471118 3.105842 1.101272 0.000000 10 H 3.105726 2.498592 1.100296 1.863911 0.000000 11 C 2.349452 2.391517 2.876630 3.514005 3.559872 12 H 2.200875 2.981849 2.836692 3.125128 3.731054 13 H 2.640165 2.614439 3.714301 4.382984 4.388525 14 C 3.599228 3.632465 2.168096 2.376993 2.420510 15 H 3.227084 3.806887 2.352476 2.229673 3.007035 16 H 4.450382 4.442553 2.688091 2.666515 2.635656 11 12 13 14 15 11 C 0.000000 12 H 1.099927 0.000000 13 H 1.099196 1.852306 0.000000 14 C 2.859636 2.684104 3.955774 0.000000 15 H 2.685467 2.097636 3.745476 1.100130 0.000000 16 H 3.952632 3.741544 5.045576 1.099277 1.853556 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 1.404273 0.163562 0.305790 2 6 0 0.858524 -1.106338 0.308766 3 1 0 2.147400 0.435882 1.069526 4 1 0 1.186420 -1.824812 1.072591 5 6 0 -1.610432 -0.076170 0.260574 6 1 0 -2.306995 -0.372418 -0.540406 7 1 0 -1.677507 -0.666067 1.187782 8 6 0 -1.064083 1.177988 0.264790 9 1 0 -1.309713 1.888522 -0.539949 10 1 0 -0.678327 1.624035 1.193707 11 6 0 -0.220479 -1.452405 -0.537934 12 1 0 -0.409805 -0.947255 -1.496485 13 1 0 -0.677629 -2.447577 -0.443707 14 6 0 0.951583 1.155998 -0.533488 15 1 0 0.471918 0.956058 -1.503143 16 1 0 1.337918 2.177823 -0.410897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3207374 3.8953155 2.4783184 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2963224684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961220 0.001300 -0.011373 0.275545 Ang= 32.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.114977831971 A.U. after 15 cycles NFock= 14 Conv=0.66D-09 -V/T= 1.0054 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 0.009536666 -0.017450581 -0.005865804 2 6 0.014094741 0.049155657 -0.014742314 3 1 -0.003065379 -0.000239515 0.002097353 4 1 -0.000853606 0.001243562 0.000704158 5 6 0.001027213 0.009147622 0.005428303 6 1 0.000597496 0.000402103 0.002169285 7 1 0.001170304 -0.000201476 0.000000141 8 6 0.009266837 -0.005839924 0.005633491 9 1 0.000267147 -0.000335908 0.001788159 10 1 0.000422304 0.000627103 -0.000804592 11 6 -0.027252211 -0.031671471 0.005965258 12 1 -0.003902705 -0.002077161 -0.003088914 13 1 0.001587567 -0.001356767 0.002663386 14 6 -0.002717078 -0.002006695 -0.002094903 15 1 -0.002282973 -0.000663290 -0.001127186 16 1 0.002103677 0.001266743 0.001274180 ------------------------------------------------------------------- Cartesian Forces: Max 0.049155657 RMS 0.010614647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039848496 RMS 0.005284552 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10171 -0.01927 0.00051 0.00582 0.00710 Eigenvalues --- 0.00903 0.01207 0.01217 0.01508 0.01951 Eigenvalues --- 0.02239 0.02677 0.03083 0.03168 0.03296 Eigenvalues --- 0.03826 0.03969 0.04434 0.04593 0.05001 Eigenvalues --- 0.05310 0.05603 0.05841 0.05989 0.06594 Eigenvalues --- 0.06784 0.13458 0.15607 0.25450 0.30665 Eigenvalues --- 0.30789 0.31163 0.32043 0.32348 0.33588 Eigenvalues --- 0.37042 0.38565 0.38773 0.41558 0.42586 Eigenvalues --- 0.49669 0.57001 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 R8 1 -0.54871 -0.54175 0.18450 -0.18185 0.18094 D16 D10 R1 A22 R3 1 -0.15086 0.15075 -0.14247 0.14206 0.13952 RFO step: Lambda0=1.762342281D-03 Lambda=-2.34734951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.06314091 RMS(Int)= 0.00265763 Iteration 2 RMS(Cart)= 0.00277838 RMS(Int)= 0.00141500 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00141499 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61199 0.01930 0.00000 0.05361 0.05429 2.66628 R2 2.07843 0.00267 0.00000 -0.00029 -0.00029 2.07814 R3 2.60086 -0.00098 0.00000 0.00035 0.00065 2.60151 R4 2.07625 0.00124 0.00000 0.00130 0.00130 2.07754 R5 2.67309 -0.03985 0.00000 -0.13291 -0.13251 2.54058 R6 2.08259 -0.00030 0.00000 0.00272 0.00272 2.08530 R7 2.08058 -0.00086 0.00000 -0.00200 -0.00200 2.07859 R8 2.58515 0.00855 0.00000 0.07184 0.07116 2.65631 R9 3.99247 0.01127 0.00000 -0.03517 -0.03482 3.95765 R10 2.08110 -0.00045 0.00000 -0.00026 -0.00026 2.08085 R11 2.07926 -0.00110 0.00000 -0.00380 -0.00380 2.07546 R12 4.09711 0.00710 0.00000 -0.05864 -0.05944 4.03767 R13 2.07856 -0.00106 0.00000 0.00593 0.00593 2.08449 R14 2.07718 -0.00165 0.00000 0.00316 0.00316 2.08034 R15 2.07894 -0.00090 0.00000 0.00108 0.00108 2.08003 R16 2.07733 -0.00029 0.00000 0.00004 0.00004 2.07737 A1 2.08605 -0.00154 0.00000 -0.01310 -0.01288 2.07318 A2 2.13405 -0.00202 0.00000 -0.02788 -0.02870 2.10535 A3 2.05685 0.00339 0.00000 0.04400 0.04427 2.10112 A4 2.07654 0.00012 0.00000 0.00543 0.00548 2.08202 A5 2.12312 0.00130 0.00000 -0.01564 -0.01651 2.10661 A6 2.07578 -0.00155 0.00000 0.01543 0.01541 2.09120 A7 2.01479 -0.00026 0.00000 -0.00649 -0.01190 2.00289 A8 2.09568 -0.00132 0.00000 -0.04005 -0.04034 2.05534 A9 1.53681 0.00329 0.00000 0.09479 0.09497 1.63178 A10 2.10939 0.00123 0.00000 0.00406 0.00260 2.11200 A11 1.58016 -0.00106 0.00000 0.05099 0.05145 1.63161 A12 1.91305 -0.00123 0.00000 -0.02888 -0.02860 1.88445 A13 2.09459 0.00141 0.00000 -0.02293 -0.02305 2.07154 A14 2.11096 -0.00082 0.00000 0.00311 0.00205 2.11300 A15 1.93999 -0.00377 0.00000 -0.01150 -0.01276 1.92723 A16 2.01924 -0.00046 0.00000 -0.00982 -0.01226 2.00698 A17 1.51562 0.00065 0.00000 0.03446 0.03534 1.55096 A18 1.55981 0.00290 0.00000 0.05902 0.05936 1.61917 A19 1.68730 0.00598 0.00000 0.09595 0.09637 1.78368 A20 2.14192 -0.00032 0.00000 0.02137 0.01534 2.15726 A21 2.07994 -0.00174 0.00000 -0.02056 -0.01821 2.06173 A22 1.48767 0.00063 0.00000 0.05104 0.04906 1.53673 A23 1.85849 -0.00412 0.00000 -0.08486 -0.08536 1.77313 A24 2.00305 0.00107 0.00000 -0.02400 -0.02304 1.98000 A25 1.65949 0.00164 0.00000 0.06070 0.05978 1.71927 A26 2.15296 -0.00242 0.00000 -0.00188 -0.00657 2.14640 A27 2.07908 0.00238 0.00000 -0.01348 -0.01229 2.06679 A28 1.49173 0.00141 0.00000 0.06958 0.07011 1.56184 A29 1.85068 -0.00326 0.00000 -0.07123 -0.07077 1.77991 A30 2.00475 -0.00012 0.00000 -0.00486 -0.00372 2.00104 D1 -0.00947 0.00095 0.00000 -0.01079 -0.01122 -0.02069 D2 2.99723 -0.00030 0.00000 0.03563 0.03558 3.03282 D3 -3.02865 0.00233 0.00000 -0.04335 -0.04362 -3.07227 D4 -0.02194 0.00108 0.00000 0.00308 0.00318 -0.01876 D5 1.06798 0.00064 0.00000 -0.02129 -0.02080 1.04718 D6 -0.46641 -0.00197 0.00000 -0.14438 -0.14358 -0.60998 D7 3.01458 -0.00144 0.00000 -0.07164 -0.07130 2.94328 D8 -1.95314 0.00232 0.00000 -0.04960 -0.04981 -2.00296 D9 2.79565 -0.00029 0.00000 -0.17269 -0.17258 2.62306 D10 -0.00655 0.00024 0.00000 -0.09995 -0.10030 -0.10685 D11 -1.07951 -0.00009 0.00000 0.02804 0.02638 -1.05313 D12 0.46711 0.00445 0.00000 0.15250 0.15252 0.61963 D13 -3.05367 0.00157 0.00000 0.07454 0.07357 -2.98010 D14 1.92724 -0.00122 0.00000 0.07369 0.07267 1.99991 D15 -2.80931 0.00332 0.00000 0.19815 0.19881 -2.61051 D16 -0.04691 0.00045 0.00000 0.12019 0.11986 0.07294 D17 -0.01405 -0.00051 0.00000 -0.00534 -0.00524 -0.01928 D18 2.75164 -0.00021 0.00000 -0.09919 -0.09850 2.65315 D19 -1.74069 0.00043 0.00000 -0.02999 -0.03002 -1.77071 D20 -2.76387 0.00059 0.00000 0.12213 0.12149 -2.64237 D21 0.00182 0.00089 0.00000 0.02828 0.02824 0.03005 D22 1.79268 0.00153 0.00000 0.09748 0.09671 1.88939 D23 1.72213 0.00218 0.00000 0.07546 0.07500 1.79713 D24 -1.79537 0.00248 0.00000 -0.01838 -0.01826 -1.81362 D25 -0.00451 0.00312 0.00000 0.05082 0.05022 0.04571 D26 3.03383 0.00117 0.00000 -0.04542 -0.04512 2.98871 D27 0.89687 0.00158 0.00000 -0.06898 -0.07233 0.82454 D28 -1.10047 0.00046 0.00000 -0.05494 -0.05666 -1.15713 D29 -1.23462 0.00092 0.00000 -0.05416 -0.05114 -1.28577 D30 2.91160 0.00134 0.00000 -0.07772 -0.07835 2.83325 D31 0.91426 0.00022 0.00000 -0.06367 -0.06268 0.85158 D32 0.91599 0.00150 0.00000 -0.03477 -0.03375 0.88224 D33 -1.22097 0.00191 0.00000 -0.05833 -0.06096 -1.28192 D34 3.06487 0.00079 0.00000 -0.04429 -0.04529 3.01959 D35 -0.92402 0.00274 0.00000 -0.01635 -0.01728 -0.94131 D36 1.22518 0.00032 0.00000 -0.01667 -0.01443 1.21075 D37 -3.05808 0.00045 0.00000 -0.00542 -0.00517 -3.06324 D38 -3.03671 0.00157 0.00000 -0.00395 -0.00477 -3.04148 D39 -0.88751 -0.00084 0.00000 -0.00426 -0.00191 -0.88942 D40 1.11242 -0.00071 0.00000 0.00698 0.00735 1.11978 D41 1.22580 0.00225 0.00000 0.01117 0.00935 1.23515 D42 -2.90818 -0.00016 0.00000 0.01085 0.01220 -2.89598 D43 -0.90825 -0.00003 0.00000 0.02210 0.02147 -0.88678 Item Value Threshold Converged? Maximum Force 0.039848 0.000015 NO RMS Force 0.005285 0.000010 NO Maximum Displacement 0.208820 0.000060 NO RMS Displacement 0.062230 0.000040 NO Predicted change in Energy=-1.081466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259325 -0.073599 0.624806 2 6 0 -0.763981 1.243935 0.612028 3 1 0 -0.915863 -0.888864 0.961922 4 1 0 -1.804063 1.424532 0.919065 5 6 0 1.478676 2.159088 1.843401 6 1 0 2.122423 2.931390 1.388604 7 1 0 0.791842 2.529838 2.618432 8 6 0 1.961862 0.839467 1.875140 9 1 0 2.947209 0.626505 1.432152 10 1 0 1.643817 0.138149 2.658231 11 6 0 0.039155 2.283840 0.327384 12 1 0 0.861922 2.236915 -0.405832 13 1 0 -0.354652 3.300562 0.479367 14 6 0 1.061006 -0.321848 0.324315 15 1 0 1.624508 0.257276 -0.423100 16 1 0 1.464011 -1.324413 0.526561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410935 0.000000 3 H 1.099703 2.166639 0.000000 4 H 2.171912 1.099389 2.478414 0.000000 5 C 3.080667 2.717222 3.975026 3.488602 0.000000 6 H 3.909740 3.432478 4.899753 4.231829 1.103495 7 H 3.443455 2.846013 4.165070 3.293671 1.099941 8 C 2.707525 3.031380 3.478850 3.929194 1.405658 9 H 3.379912 3.850552 4.176217 4.845068 2.162065 10 H 2.793134 3.347716 3.237929 4.070302 2.185271 11 C 2.394801 1.344416 3.373537 2.118006 2.094300 12 H 2.767289 2.160002 3.847306 3.085902 2.333558 13 H 3.378639 2.101158 4.254305 2.411143 2.554338 14 C 1.376661 2.421784 2.153152 3.407667 2.938896 15 H 2.180920 2.783859 3.112139 3.862511 2.962294 16 H 2.131683 3.401127 2.458260 4.288480 3.724119 6 7 8 9 10 6 H 0.000000 7 H 1.855847 0.000000 8 C 2.153750 2.186043 0.000000 9 H 2.448400 3.110554 1.101136 0.000000 10 H 3.105352 2.539217 1.098285 1.854884 0.000000 11 C 2.426008 2.424037 2.859819 3.524776 3.551307 12 H 2.300252 3.039225 2.892328 3.212480 3.795347 13 H 2.664377 2.546382 3.656694 4.354384 4.329224 14 C 3.583695 3.669814 2.136644 2.384205 2.449169 15 H 3.268192 3.887003 2.394715 2.308208 3.083694 16 H 4.391865 4.436551 2.597864 2.612671 2.591415 11 12 13 14 15 11 C 0.000000 12 H 1.103064 0.000000 13 H 1.100866 1.842545 0.000000 14 C 2.798893 2.668337 3.892298 0.000000 15 H 2.680211 2.121511 3.740737 1.100704 0.000000 16 H 3.884505 3.730272 4.969925 1.099296 1.851852 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 1.351036 0.502562 0.297548 2 6 0 1.121716 -0.889537 0.283056 3 1 0 2.068676 0.913485 1.022449 4 1 0 1.677096 -1.533431 0.979913 5 6 0 -1.565133 -0.488192 0.227739 6 1 0 -2.198376 -0.877128 -0.588003 7 1 0 -1.581868 -1.087800 1.149726 8 6 0 -1.327504 0.896627 0.268742 9 1 0 -1.763384 1.531317 -0.518455 10 1 0 -1.125075 1.409035 1.218842 11 6 0 0.164549 -1.419398 -0.498311 12 1 0 -0.091555 -1.030852 -1.498408 13 1 0 -0.084385 -2.483410 -0.364830 14 6 0 0.613356 1.343269 -0.505095 15 1 0 0.266712 1.060153 -1.510696 16 1 0 0.684043 2.426645 -0.332608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4145213 3.8368721 2.4455218 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1384069310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992261 -0.004474 0.001529 -0.124081 Ang= -14.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.115731123007 A.U. after 15 cycles NFock= 14 Conv=0.97D-09 -V/T= 1.0054 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 -0.011367108 0.012299616 -0.005087167 2 6 -0.020696032 -0.050332893 0.003875478 3 1 0.000583590 0.000277446 0.003360453 4 1 -0.001318505 -0.002010363 0.004489765 5 6 0.010073563 -0.021520401 0.001052179 6 1 -0.003074644 -0.000590702 -0.000792092 7 1 -0.000726262 -0.002767550 -0.001831266 8 6 -0.005117213 0.019691664 -0.001800594 9 1 -0.000562265 0.000021079 0.000363323 10 1 -0.002310563 0.001106450 -0.001388266 11 6 0.026946123 0.044532228 -0.008667206 12 1 0.000009740 -0.002063310 0.000470522 13 1 0.001728789 0.003288107 -0.000248650 14 6 0.005114020 -0.003049881 0.005151621 15 1 -0.001251157 0.001482626 0.001776805 16 1 0.001967924 -0.000364116 -0.000724905 ------------------------------------------------------------------- Cartesian Forces: Max 0.050332893 RMS 0.012256541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048151716 RMS 0.006153862 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10959 -0.01012 0.00064 0.00637 0.00827 Eigenvalues --- 0.01001 0.01211 0.01276 0.01530 0.01903 Eigenvalues --- 0.02238 0.02717 0.03070 0.03250 0.03338 Eigenvalues --- 0.03785 0.03912 0.04527 0.04639 0.05400 Eigenvalues --- 0.05504 0.05658 0.05987 0.06193 0.06730 Eigenvalues --- 0.06991 0.13547 0.16028 0.26115 0.30694 Eigenvalues --- 0.30795 0.32057 0.32101 0.33525 0.33617 Eigenvalues --- 0.38554 0.38768 0.41034 0.41580 0.45538 Eigenvalues --- 0.50806 0.57380 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 R8 1 -0.55195 -0.53630 0.20677 -0.19417 0.17168 D12 D6 A22 A28 R1 1 0.16447 -0.15546 0.15034 0.14537 -0.14252 RFO step: Lambda0=3.568525947D-04 Lambda=-1.22948408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.08372619 RMS(Int)= 0.00337906 Iteration 2 RMS(Cart)= 0.00372548 RMS(Int)= 0.00123309 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00123307 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66628 -0.01290 0.00000 -0.03534 -0.03498 2.63130 R2 2.07814 0.00048 0.00000 0.00284 0.00284 2.08098 R3 2.60151 0.00633 0.00000 0.01072 0.01154 2.61305 R4 2.07754 0.00217 0.00000 0.00316 0.00316 2.08070 R5 2.54058 0.04815 0.00000 0.10656 0.10609 2.64667 R6 2.08530 -0.00188 0.00000 -0.00284 -0.00284 2.08246 R7 2.07859 -0.00177 0.00000 -0.00336 -0.00336 2.07523 R8 2.65631 -0.02105 0.00000 -0.07238 -0.07266 2.58365 R9 3.95765 -0.00178 0.00000 0.08560 0.08581 4.04346 R10 2.08085 -0.00065 0.00000 0.00232 0.00232 2.08317 R11 2.07546 -0.00103 0.00000 0.00077 0.00077 2.07623 R12 4.03767 -0.00162 0.00000 -0.05830 -0.05879 3.97888 R13 2.08449 -0.00022 0.00000 -0.00230 -0.00230 2.08219 R14 2.08034 0.00238 0.00000 -0.00218 -0.00218 2.07815 R15 2.08003 -0.00107 0.00000 -0.00273 -0.00273 2.07730 R16 2.07737 0.00092 0.00000 -0.00034 -0.00034 2.07703 A1 2.07318 -0.00102 0.00000 0.00358 0.00335 2.07653 A2 2.10535 0.00159 0.00000 -0.01524 -0.01582 2.08953 A3 2.10112 -0.00083 0.00000 0.01537 0.01523 2.11635 A4 2.08202 -0.00214 0.00000 0.00339 0.00365 2.08568 A5 2.10661 -0.00173 0.00000 0.00725 0.00502 2.11164 A6 2.09120 0.00361 0.00000 -0.00577 -0.00558 2.08562 A7 2.00289 0.00082 0.00000 -0.01240 -0.01607 1.98682 A8 2.05534 0.00144 0.00000 0.00990 0.01159 2.06694 A9 1.63178 -0.00529 0.00000 -0.05387 -0.05471 1.57708 A10 2.11200 -0.00208 0.00000 0.02015 0.02127 2.13327 A11 1.63161 -0.00124 0.00000 -0.08324 -0.08345 1.54816 A12 1.88445 0.00580 0.00000 0.09193 0.09117 1.97562 A13 2.07154 -0.00138 0.00000 -0.01553 -0.01450 2.05704 A14 2.11300 0.00040 0.00000 -0.00642 -0.00604 2.10697 A15 1.92723 0.00399 0.00000 -0.07373 -0.07481 1.85242 A16 2.00698 0.00081 0.00000 0.02181 0.02044 2.02742 A17 1.55096 0.00044 0.00000 0.04667 0.04655 1.59751 A18 1.61917 -0.00412 0.00000 0.03740 0.03690 1.65607 A19 1.78368 -0.00764 0.00000 -0.00123 -0.00276 1.78092 A20 2.15726 -0.00197 0.00000 -0.02521 -0.02604 2.13121 A21 2.06173 0.00395 0.00000 0.00310 0.00369 2.06542 A22 1.53673 0.00174 0.00000 0.03832 0.04022 1.57695 A23 1.77313 0.00291 0.00000 -0.04277 -0.04322 1.72992 A24 1.98000 -0.00062 0.00000 0.02425 0.02471 2.00472 A25 1.71927 0.00098 0.00000 0.11509 0.11653 1.83580 A26 2.14640 0.00036 0.00000 -0.01301 -0.01225 2.13415 A27 2.06679 -0.00024 0.00000 0.00890 0.01169 2.07848 A28 1.56184 -0.00213 0.00000 -0.04846 -0.04911 1.51272 A29 1.77991 0.00034 0.00000 -0.09427 -0.09498 1.68493 A30 2.00104 0.00019 0.00000 0.01094 0.00716 2.00820 D1 -0.02069 0.00048 0.00000 0.04806 0.04697 0.02628 D2 3.03282 -0.00274 0.00000 0.11153 0.11077 -3.13960 D3 -3.07227 0.00389 0.00000 0.00028 -0.00125 -3.07352 D4 -0.01876 0.00067 0.00000 0.06375 0.06255 0.04379 D5 1.04718 -0.00314 0.00000 -0.03379 -0.03466 1.01252 D6 -0.60998 -0.00129 0.00000 -0.04892 -0.04875 -0.65873 D7 2.94328 -0.00221 0.00000 -0.07112 -0.06990 2.87338 D8 -2.00296 0.00033 0.00000 -0.08170 -0.08335 -2.08630 D9 2.62306 0.00218 0.00000 -0.09683 -0.09743 2.52563 D10 -0.10685 0.00127 0.00000 -0.11903 -0.11859 -0.22544 D11 -1.05313 0.00403 0.00000 0.07754 0.07613 -0.97700 D12 0.61963 0.00034 0.00000 0.11679 0.11590 0.73553 D13 -2.98010 0.00378 0.00000 0.12887 0.12855 -2.85155 D14 1.99991 0.00051 0.00000 0.14181 0.14039 2.14030 D15 -2.61051 -0.00318 0.00000 0.18105 0.18017 -2.43034 D16 0.07294 0.00026 0.00000 0.19313 0.19282 0.26576 D17 -0.01928 0.00066 0.00000 0.03679 0.03652 0.01723 D18 2.65315 0.00046 0.00000 0.04213 0.04159 2.69473 D19 -1.77071 -0.00171 0.00000 0.03255 0.03170 -1.73900 D20 -2.64237 0.00001 0.00000 0.00298 0.00349 -2.63888 D21 0.03005 -0.00020 0.00000 0.00832 0.00857 0.03862 D22 1.88939 -0.00237 0.00000 -0.00126 -0.00132 1.88807 D23 1.79713 -0.00152 0.00000 0.03291 0.03297 1.83010 D24 -1.81362 -0.00172 0.00000 0.03825 0.03804 -1.77558 D25 0.04571 -0.00389 0.00000 0.02867 0.02816 0.07387 D26 2.98871 -0.00145 0.00000 -0.06933 -0.07168 2.91703 D27 0.82454 0.00096 0.00000 -0.05239 -0.05448 0.77006 D28 -1.15713 0.00108 0.00000 -0.08295 -0.08456 -1.24169 D29 -1.28577 -0.00125 0.00000 -0.09496 -0.09360 -1.37937 D30 2.83325 0.00116 0.00000 -0.07801 -0.07640 2.75685 D31 0.85158 0.00128 0.00000 -0.10857 -0.10648 0.74509 D32 0.88224 -0.00235 0.00000 -0.08201 -0.08356 0.79868 D33 -1.28192 0.00006 0.00000 -0.06507 -0.06636 -1.34828 D34 3.01959 0.00018 0.00000 -0.09563 -0.09644 2.92315 D35 -0.94131 -0.00142 0.00000 -0.01026 -0.01066 -0.95197 D36 1.21075 -0.00134 0.00000 -0.02178 -0.02326 1.18748 D37 -3.06324 -0.00160 0.00000 -0.03016 -0.02776 -3.09100 D38 -3.04148 -0.00088 0.00000 0.00136 0.00160 -3.03988 D39 -0.88942 -0.00080 0.00000 -0.01016 -0.01100 -0.90043 D40 1.11978 -0.00107 0.00000 -0.01854 -0.01550 1.10427 D41 1.23515 -0.00171 0.00000 -0.02257 -0.02378 1.21137 D42 -2.89598 -0.00163 0.00000 -0.03409 -0.03639 -2.93237 D43 -0.88678 -0.00189 0.00000 -0.04247 -0.04088 -0.92766 Item Value Threshold Converged? Maximum Force 0.048152 0.000015 NO RMS Force 0.006154 0.000010 NO Maximum Displacement 0.275694 0.000060 NO RMS Displacement 0.083656 0.000040 NO Predicted change in Energy=-7.292451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300744 -0.078596 0.603137 2 6 0 -0.814264 1.215677 0.600719 3 1 0 -0.977643 -0.920701 0.816031 4 1 0 -1.877852 1.377437 0.835124 5 6 0 1.543627 2.096561 1.806720 6 1 0 2.160189 2.847548 1.286858 7 1 0 0.857040 2.523483 2.549888 8 6 0 2.018383 0.818008 1.902436 9 1 0 3.007893 0.601995 1.467216 10 1 0 1.693879 0.158460 2.719028 11 6 0 0.008163 2.317254 0.332950 12 1 0 0.765015 2.302214 -0.467687 13 1 0 -0.354434 3.318463 0.607670 14 6 0 1.050390 -0.280451 0.389276 15 1 0 1.627516 0.320738 -0.327568 16 1 0 1.491391 -1.255319 0.640680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392427 0.000000 3 H 1.101206 2.153407 0.000000 4 H 2.158963 1.101059 2.468234 0.000000 5 C 3.095420 2.791065 4.054890 3.628727 0.000000 6 H 3.884068 3.461382 4.926192 4.321003 1.101991 7 H 3.449800 2.881471 4.270214 3.425415 1.098163 8 C 2.805428 3.142690 3.630365 4.078329 1.367207 9 H 3.486677 3.966902 4.315917 4.987120 2.119686 10 H 2.917484 3.449018 3.452972 4.218087 2.147351 11 C 2.430746 1.400557 3.418996 2.166216 2.139708 12 H 2.819711 2.194580 3.882264 3.088249 2.412769 13 H 3.397486 2.152487 4.289791 2.477927 2.556051 14 C 1.382767 2.400008 2.169091 3.394403 2.811159 15 H 2.178043 2.761327 3.104165 3.841364 2.777728 16 H 2.144256 3.379861 2.497768 4.280305 3.549293 6 7 8 9 10 6 H 0.000000 7 H 1.843491 0.000000 8 C 2.125577 2.162535 0.000000 9 H 2.406998 3.080660 1.102365 0.000000 10 H 3.082166 2.514407 1.098694 1.868259 0.000000 11 C 2.412958 2.382842 2.958379 3.636902 3.632547 12 H 2.307017 3.027076 3.064520 3.415421 3.951408 13 H 2.646958 2.423194 3.682248 4.407183 4.317295 14 C 3.438267 3.545091 2.105534 2.402600 2.456515 15 H 3.045468 3.704791 2.317967 2.281622 3.051637 16 H 4.206941 4.280984 2.483633 2.536249 2.521766 11 12 13 14 15 11 C 0.000000 12 H 1.101849 0.000000 13 H 1.099712 1.855349 0.000000 14 C 2.799550 2.736053 3.869548 0.000000 15 H 2.654179 2.165592 3.713374 1.099259 0.000000 16 H 3.880457 3.796333 4.932306 1.099115 1.854722 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 1.190235 0.883516 0.246330 2 6 0 1.393709 -0.493215 0.291740 3 1 0 1.842583 1.539201 0.843971 4 1 0 2.183161 -0.903521 0.940390 5 6 0 -1.373466 -0.850986 0.222545 6 1 0 -1.816828 -1.420913 -0.609920 7 1 0 -1.193239 -1.450738 1.124642 8 6 0 -1.588458 0.498195 0.274924 9 1 0 -2.212067 0.951436 -0.513044 10 1 0 -1.551323 1.035705 1.232438 11 6 0 0.590400 -1.365814 -0.453127 12 1 0 0.297104 -1.148414 -1.492735 13 1 0 0.592205 -2.432768 -0.186722 14 6 0 0.148610 1.398200 -0.503445 15 1 0 -0.142740 0.971957 -1.473910 16 1 0 -0.165037 2.438685 -0.338919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5240425 3.6923652 2.3849670 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7694676304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988791 0.014856 -0.006983 -0.148404 Ang= 17.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.117083104035 A.U. after 15 cycles NFock= 14 Conv=0.96D-09 -V/T= 1.0055 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 -0.005070724 0.007504900 -0.006713461 2 6 0.007682769 0.009732344 -0.012559310 3 1 0.002791221 0.000217594 0.005754628 4 1 0.001969650 0.000526455 0.006285349 5 6 -0.010261392 0.026337927 -0.004342193 6 1 -0.000741321 0.001375881 -0.001081658 7 1 -0.001427456 -0.002083868 0.001765312 8 6 0.000677259 -0.018681010 -0.004081737 9 1 -0.000102450 -0.003705908 0.001006746 10 1 -0.000477766 -0.001467681 -0.001143034 11 6 -0.004972891 -0.008883782 0.010126981 12 1 0.000378115 -0.003028025 0.004230582 13 1 -0.000537819 0.000471199 -0.002673236 14 6 0.012200919 -0.006455734 0.009436284 15 1 -0.001734276 0.000851262 -0.001859549 16 1 -0.000373839 -0.002711554 -0.004151705 ------------------------------------------------------------------- Cartesian Forces: Max 0.026337927 RMS 0.006909038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023555337 RMS 0.003815810 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10798 -0.00377 0.00293 0.00667 0.00866 Eigenvalues --- 0.01158 0.01206 0.01515 0.01631 0.01964 Eigenvalues --- 0.02281 0.02810 0.03020 0.03266 0.03435 Eigenvalues --- 0.03715 0.04113 0.04537 0.04634 0.05326 Eigenvalues --- 0.05517 0.05766 0.06003 0.06215 0.06722 Eigenvalues --- 0.06984 0.13543 0.16263 0.26103 0.30695 Eigenvalues --- 0.30796 0.32083 0.32136 0.33560 0.33679 Eigenvalues --- 0.38563 0.38772 0.41348 0.41671 0.48768 Eigenvalues --- 0.51918 0.57673 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 D12 1 -0.56223 -0.52324 0.21065 -0.19104 0.18519 D6 R8 A22 R1 R3 1 -0.16248 0.15932 0.15904 -0.14463 0.13929 RFO step: Lambda0=7.773053156D-04 Lambda=-8.62839683D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10383711 RMS(Int)= 0.01150690 Iteration 2 RMS(Cart)= 0.01070401 RMS(Int)= 0.00136982 Iteration 3 RMS(Cart)= 0.00010900 RMS(Int)= 0.00136471 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00136471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63130 0.00194 0.00000 0.01254 0.01388 2.64518 R2 2.08098 -0.00077 0.00000 0.00134 0.00134 2.08231 R3 2.61305 0.00399 0.00000 -0.00333 -0.00150 2.61155 R4 2.08070 -0.00049 0.00000 0.00072 0.00072 2.08142 R5 2.64667 -0.01377 0.00000 -0.02131 -0.02176 2.62491 R6 2.08246 0.00103 0.00000 -0.00073 -0.00073 2.08173 R7 2.07523 0.00128 0.00000 0.00308 0.00308 2.07830 R8 2.58365 0.02356 0.00000 0.01382 0.01242 2.59607 R9 4.04346 -0.00758 0.00000 -0.03003 -0.03123 4.01223 R10 2.08317 0.00024 0.00000 -0.00219 -0.00219 2.08098 R11 2.07623 0.00017 0.00000 0.00012 0.00012 2.07635 R12 3.97888 -0.00587 0.00000 0.07729 0.07762 4.05650 R13 2.08219 -0.00277 0.00000 -0.00022 -0.00022 2.08197 R14 2.07815 -0.00006 0.00000 -0.00012 -0.00012 2.07803 R15 2.07730 0.00077 0.00000 -0.00039 -0.00039 2.07691 R16 2.07703 0.00131 0.00000 -0.00092 -0.00092 2.07611 A1 2.07653 -0.00093 0.00000 -0.02581 -0.02900 2.04752 A2 2.08953 0.00504 0.00000 0.01779 0.01616 2.10568 A3 2.11635 -0.00415 0.00000 0.00287 -0.00069 2.11567 A4 2.08568 -0.00201 0.00000 -0.01286 -0.01557 2.07011 A5 2.11164 0.00429 0.00000 0.00523 0.00066 2.11230 A6 2.08562 -0.00233 0.00000 0.00442 0.00162 2.08724 A7 1.98682 0.00042 0.00000 -0.00479 -0.00475 1.98207 A8 2.06694 0.00162 0.00000 0.02315 0.02407 2.09101 A9 1.57708 0.00174 0.00000 -0.02635 -0.02488 1.55220 A10 2.13327 -0.00143 0.00000 -0.01619 -0.01659 2.11668 A11 1.54816 0.00116 0.00000 0.03230 0.03514 1.58330 A12 1.97562 -0.00382 0.00000 -0.01206 -0.01678 1.95884 A13 2.05704 0.00344 0.00000 0.01763 0.01743 2.07447 A14 2.10697 -0.00178 0.00000 0.00406 0.00454 2.11151 A15 1.85242 0.00338 0.00000 0.02495 0.02103 1.87345 A16 2.02742 -0.00131 0.00000 -0.01216 -0.01246 2.01496 A17 1.59751 -0.00343 0.00000 0.01313 0.01476 1.61227 A18 1.65607 -0.00105 0.00000 -0.06086 -0.05991 1.59616 A19 1.78092 -0.00089 0.00000 -0.07241 -0.07431 1.70661 A20 2.13121 -0.00079 0.00000 0.00204 0.00056 2.13177 A21 2.06542 0.00068 0.00000 0.01319 0.01572 2.08114 A22 1.57695 0.00021 0.00000 0.00579 0.00608 1.58303 A23 1.72992 -0.00005 0.00000 0.06556 0.06669 1.79661 A24 2.00472 0.00042 0.00000 -0.01315 -0.01395 1.99077 A25 1.83580 -0.00830 0.00000 -0.09089 -0.09018 1.74562 A26 2.13415 -0.00300 0.00000 0.01258 0.01222 2.14637 A27 2.07848 0.00256 0.00000 0.00216 0.00352 2.08200 A28 1.51272 0.00532 0.00000 0.01688 0.01709 1.52981 A29 1.68493 0.00469 0.00000 0.06534 0.06500 1.74993 A30 2.00820 -0.00006 0.00000 -0.00936 -0.01049 1.99770 D1 0.02628 -0.00083 0.00000 -0.02767 -0.02723 -0.00095 D2 -3.13960 -0.00332 0.00000 -0.18133 -0.17974 2.96384 D3 -3.07352 0.00055 0.00000 0.11085 0.10976 -2.96376 D4 0.04379 -0.00195 0.00000 -0.04281 -0.04276 0.00103 D5 1.01252 0.00050 0.00000 0.04557 0.04527 1.05779 D6 -0.65873 0.00046 0.00000 0.08076 0.08066 -0.57807 D7 2.87338 0.00192 0.00000 0.06673 0.06675 2.94014 D8 -2.08630 0.00182 0.00000 0.18802 0.18832 -1.89799 D9 2.52563 0.00178 0.00000 0.22321 0.22371 2.74935 D10 -0.22544 0.00324 0.00000 0.20918 0.20981 -0.01563 D11 -0.97700 -0.00149 0.00000 -0.07555 -0.07499 -1.05200 D12 0.73553 -0.00207 0.00000 -0.11598 -0.11612 0.61941 D13 -2.85155 -0.00114 0.00000 -0.11376 -0.11336 -2.96491 D14 2.14030 -0.00398 0.00000 -0.22943 -0.22922 1.91108 D15 -2.43034 -0.00456 0.00000 -0.26986 -0.27035 -2.70069 D16 0.26576 -0.00363 0.00000 -0.26765 -0.26759 -0.00183 D17 0.01723 0.00088 0.00000 -0.05921 -0.05891 -0.04168 D18 2.69473 0.00141 0.00000 -0.03966 -0.03858 2.65615 D19 -1.73900 0.00163 0.00000 -0.09665 -0.09700 -1.83600 D20 -2.63888 -0.00071 0.00000 -0.06348 -0.06449 -2.70337 D21 0.03862 -0.00018 0.00000 -0.04394 -0.04417 -0.00555 D22 1.88807 0.00004 0.00000 -0.10092 -0.10258 1.78549 D23 1.83010 0.00150 0.00000 -0.08747 -0.08837 1.74173 D24 -1.77558 0.00203 0.00000 -0.06792 -0.06805 -1.84363 D25 0.07387 0.00224 0.00000 -0.12491 -0.12646 -0.05259 D26 2.91703 0.00038 0.00000 0.17068 0.17059 3.08762 D27 0.77006 0.00128 0.00000 0.17764 0.17790 0.94797 D28 -1.24169 0.00081 0.00000 0.18455 0.18409 -1.05759 D29 -1.37937 0.00076 0.00000 0.16637 0.16573 -1.21364 D30 2.75685 0.00165 0.00000 0.17333 0.17305 2.92989 D31 0.74509 0.00119 0.00000 0.18024 0.17924 0.92433 D32 0.79868 -0.00129 0.00000 0.16131 0.16015 0.95884 D33 -1.34828 -0.00040 0.00000 0.16827 0.16747 -1.18082 D34 2.92315 -0.00086 0.00000 0.17518 0.17366 3.09681 D35 -0.95197 0.00383 0.00000 0.07438 0.07399 -0.87797 D36 1.18748 0.00136 0.00000 0.08280 0.08288 1.27036 D37 -3.09100 0.00178 0.00000 0.07434 0.07551 -3.01549 D38 -3.03988 0.00072 0.00000 0.04627 0.04541 -2.99447 D39 -0.90043 -0.00175 0.00000 0.05469 0.05429 -0.84613 D40 1.10427 -0.00134 0.00000 0.04622 0.04693 1.15120 D41 1.21137 0.00249 0.00000 0.06148 0.06065 1.27202 D42 -2.93237 0.00001 0.00000 0.06990 0.06954 -2.86282 D43 -0.92766 0.00043 0.00000 0.06143 0.06217 -0.86549 Item Value Threshold Converged? Maximum Force 0.023555 0.000015 NO RMS Force 0.003816 0.000010 NO Maximum Displacement 0.427147 0.000060 NO RMS Displacement 0.109513 0.000040 NO Predicted change in Energy=-6.761861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273560 -0.057808 0.618037 2 6 0 -0.769062 1.251039 0.590537 3 1 0 -0.927116 -0.837087 1.042067 4 1 0 -1.778381 1.441320 0.988331 5 6 0 1.455131 2.087765 1.851018 6 1 0 2.034544 2.927107 1.434705 7 1 0 0.698234 2.397863 2.586197 8 6 0 2.001789 0.827729 1.878352 9 1 0 3.001691 0.672635 1.443844 10 1 0 1.699791 0.096611 2.640937 11 6 0 0.055697 2.322251 0.271618 12 1 0 0.862648 2.239057 -0.473852 13 1 0 -0.313632 3.347327 0.420072 14 6 0 1.053045 -0.315058 0.328560 15 1 0 1.631948 0.273188 -0.397219 16 1 0 1.465779 -1.311168 0.539272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399771 0.000000 3 H 1.101913 2.142225 0.000000 4 H 2.156152 1.101441 2.432833 0.000000 5 C 3.018625 2.689973 3.858012 3.408478 0.000000 6 H 3.860571 3.373726 4.805699 4.116456 1.101604 7 H 3.293684 2.729619 3.935861 3.098673 1.099791 8 C 2.747687 3.084684 3.471234 3.931707 1.373781 9 H 3.455832 3.909125 4.228027 4.862865 2.135470 10 H 2.830209 3.410583 3.213848 4.078852 2.156044 11 C 2.427570 1.389041 3.397194 2.157211 2.123182 12 H 2.785458 2.184395 3.868323 3.122402 2.403944 13 H 3.411120 2.151953 4.274641 2.470075 2.600505 14 C 1.381975 2.416891 2.168558 3.396636 2.872822 15 H 2.184322 2.774293 3.138958 3.861946 2.894568 16 H 2.145323 3.400300 2.490683 4.278132 3.643286 6 7 8 9 10 6 H 0.000000 7 H 1.841672 0.000000 8 C 2.145993 2.160005 0.000000 9 H 2.453182 3.096335 1.101206 0.000000 10 H 3.094958 2.510353 1.098759 1.860048 0.000000 11 C 2.373701 2.403299 2.932996 3.574105 3.642827 12 H 2.342935 3.068574 2.970245 3.272116 3.872053 13 H 2.592295 2.572441 3.719695 4.381033 4.421908 14 C 3.563499 3.547218 2.146610 2.452879 2.436153 15 H 3.249818 3.779793 2.371186 2.329220 3.044039 16 H 4.369012 4.305338 2.579791 2.666974 2.540394 11 12 13 14 15 11 C 0.000000 12 H 1.101733 0.000000 13 H 1.099647 1.846889 0.000000 14 C 2.820167 2.683955 3.910146 0.000000 15 H 2.670312 2.112424 3.728750 1.099052 0.000000 16 H 3.906622 3.740893 4.988194 1.098628 1.847920 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 1.140540 0.875877 0.293716 2 6 0 1.346771 -0.508618 0.294071 3 1 0 1.642409 1.462054 1.080314 4 1 0 1.994454 -0.945154 1.070677 5 6 0 -1.317958 -0.875502 0.270181 6 1 0 -1.770298 -1.537457 -0.485290 7 1 0 -1.069243 -1.387652 1.211129 8 6 0 -1.576945 0.473289 0.239142 9 1 0 -2.205399 0.875315 -0.570842 10 1 0 -1.547262 1.076180 1.157245 11 6 0 0.595273 -1.344609 -0.521896 12 1 0 0.267708 -1.041017 -1.529045 13 1 0 0.660063 -2.433220 -0.380643 14 6 0 0.179929 1.444805 -0.520780 15 1 0 -0.080401 1.042438 -1.509842 16 1 0 -0.097690 2.497073 -0.370304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3800576 3.8167651 2.4499032 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0382074328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.006770 0.006435 -0.003274 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.112538956913 A.U. after 16 cycles NFock= 15 Conv=0.28D-09 -V/T= 1.0053 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 0.003677922 0.003382175 -0.001353278 2 6 0.007232570 0.008266565 -0.003886348 3 1 0.002303431 -0.001497504 -0.000674861 4 1 0.000316337 0.000078807 0.000156049 5 6 0.001412467 0.011427143 0.004440613 6 1 0.000216744 -0.000272340 -0.001573290 7 1 -0.001191283 -0.002132910 0.000134680 8 6 0.001891924 -0.002306262 -0.000395576 9 1 -0.001262770 -0.002569937 -0.001007405 10 1 -0.001258726 -0.000610063 -0.001426115 11 6 -0.009918260 -0.007072598 -0.000873853 12 1 0.000025724 -0.001722727 0.002667065 13 1 0.000871187 -0.000064862 0.001136663 14 6 -0.003073158 -0.005261427 0.003570183 15 1 -0.001720811 0.001176370 -0.000229196 16 1 0.000476702 -0.000820428 -0.000685333 ------------------------------------------------------------------- Cartesian Forces: Max 0.011427143 RMS 0.003448286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010403134 RMS 0.001862903 Search for a saddle point. Step number 14 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10022 -0.00552 0.00588 0.00699 0.01057 Eigenvalues --- 0.01189 0.01239 0.01493 0.01646 0.02208 Eigenvalues --- 0.02320 0.02987 0.03170 0.03206 0.03490 Eigenvalues --- 0.03662 0.04502 0.04636 0.04793 0.05422 Eigenvalues --- 0.05519 0.05607 0.06026 0.06432 0.06763 Eigenvalues --- 0.07519 0.13551 0.16223 0.26079 0.30696 Eigenvalues --- 0.30796 0.32077 0.32141 0.33562 0.33708 Eigenvalues --- 0.38561 0.38783 0.41380 0.41714 0.49241 Eigenvalues --- 0.53210 0.58036 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 D12 1 0.56875 0.53322 -0.21038 0.18169 -0.16479 D6 R8 R1 R3 A22 1 0.15603 -0.15583 0.14909 -0.13658 -0.13538 RFO step: Lambda0=1.019483732D-04 Lambda=-5.60610223D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.07626285 RMS(Int)= 0.00373761 Iteration 2 RMS(Cart)= 0.00501734 RMS(Int)= 0.00158022 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00158020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64518 0.00169 0.00000 -0.01465 -0.01393 2.63125 R2 2.08231 -0.00057 0.00000 0.00091 0.00091 2.08322 R3 2.61155 -0.00545 0.00000 -0.00132 -0.00136 2.61019 R4 2.08142 -0.00022 0.00000 0.00094 0.00094 2.08236 R5 2.62491 -0.01040 0.00000 -0.00040 0.00038 2.62528 R6 2.08173 0.00050 0.00000 -0.00048 -0.00048 2.08125 R7 2.07830 0.00031 0.00000 0.00294 0.00294 2.08124 R8 2.59607 0.00651 0.00000 0.01186 0.01117 2.60724 R9 4.01223 0.00138 0.00000 0.02952 0.02955 4.04179 R10 2.08098 -0.00039 0.00000 -0.00272 -0.00272 2.07826 R11 2.07635 -0.00024 0.00000 -0.00179 -0.00179 2.07457 R12 4.05650 -0.00062 0.00000 -0.13700 -0.13755 3.91895 R13 2.08197 -0.00166 0.00000 -0.00252 -0.00252 2.07945 R14 2.07803 -0.00020 0.00000 -0.00198 -0.00198 2.07605 R15 2.07691 -0.00013 0.00000 0.00242 0.00242 2.07932 R16 2.07611 0.00079 0.00000 0.00184 0.00184 2.07795 A1 2.04752 0.00178 0.00000 0.04042 0.04247 2.09000 A2 2.10568 0.00199 0.00000 0.01487 0.01093 2.11662 A3 2.11567 -0.00370 0.00000 -0.05373 -0.05183 2.06384 A4 2.07011 -0.00035 0.00000 0.00286 0.00449 2.07460 A5 2.11230 0.00120 0.00000 -0.02107 -0.02408 2.08822 A6 2.08724 -0.00084 0.00000 0.01825 0.01970 2.10694 A7 1.98207 0.00086 0.00000 0.03161 0.02599 2.00806 A8 2.09101 0.00073 0.00000 -0.00659 -0.00416 2.08685 A9 1.55220 0.00151 0.00000 0.06015 0.05985 1.61205 A10 2.11668 -0.00088 0.00000 -0.04532 -0.04338 2.07330 A11 1.58330 0.00155 0.00000 0.11114 0.10943 1.69274 A12 1.95884 -0.00409 0.00000 -0.10699 -0.10833 1.85051 A13 2.07447 0.00181 0.00000 0.01703 0.01825 2.09271 A14 2.11151 -0.00076 0.00000 0.01716 0.01847 2.12998 A15 1.87345 0.00246 0.00000 0.09889 0.09548 1.96893 A16 2.01496 -0.00043 0.00000 -0.02910 -0.03171 1.98325 A17 1.61227 -0.00284 0.00000 -0.02964 -0.03072 1.58155 A18 1.59616 -0.00140 0.00000 -0.09224 -0.09103 1.50513 A19 1.70661 0.00169 0.00000 0.04732 0.04673 1.75334 A20 2.13177 -0.00106 0.00000 -0.01860 -0.02000 2.11178 A21 2.08114 0.00078 0.00000 0.01199 0.01391 2.09505 A22 1.58303 -0.00134 0.00000 0.00572 0.00704 1.59007 A23 1.79661 -0.00192 0.00000 -0.06807 -0.06851 1.72810 A24 1.99077 0.00083 0.00000 0.01055 0.01017 2.00094 A25 1.74562 -0.00125 0.00000 0.04741 0.04574 1.79137 A26 2.14637 -0.00184 0.00000 -0.01751 -0.01886 2.12751 A27 2.08200 0.00128 0.00000 0.00974 0.01118 2.09318 A28 1.52981 0.00032 0.00000 -0.01133 -0.00985 1.51996 A29 1.74993 0.00117 0.00000 -0.01491 -0.01518 1.73475 A30 1.99770 0.00045 0.00000 -0.00167 -0.00200 1.99571 D1 -0.00095 -0.00058 0.00000 -0.01847 -0.01842 -0.01937 D2 2.96384 -0.00063 0.00000 -0.01625 -0.01566 2.94818 D3 -2.96376 -0.00067 0.00000 -0.02251 -0.02339 -2.98716 D4 0.00103 -0.00072 0.00000 -0.02030 -0.02064 -0.01960 D5 1.05779 -0.00051 0.00000 -0.05505 -0.05468 1.00310 D6 -0.57807 0.00033 0.00000 -0.06886 -0.06792 -0.64599 D7 2.94014 0.00055 0.00000 -0.03879 -0.03829 2.90185 D8 -1.89799 -0.00120 0.00000 -0.06931 -0.06923 -1.96721 D9 2.74935 -0.00036 0.00000 -0.08312 -0.08246 2.66688 D10 -0.01563 -0.00013 0.00000 -0.05304 -0.05283 -0.06847 D11 -1.05200 -0.00062 0.00000 0.01327 0.01235 -1.03964 D12 0.61941 -0.00135 0.00000 0.04693 0.04591 0.66532 D13 -2.96491 0.00032 0.00000 0.06017 0.05945 -2.90546 D14 1.91108 -0.00062 0.00000 0.01392 0.01354 1.92462 D15 -2.70069 -0.00135 0.00000 0.04758 0.04710 -2.65360 D16 -0.00183 0.00032 0.00000 0.06082 0.06064 0.05881 D17 -0.04168 0.00017 0.00000 -0.07814 -0.07792 -0.11960 D18 2.65615 0.00168 0.00000 -0.07240 -0.07257 2.58358 D19 -1.83600 0.00127 0.00000 -0.11231 -0.11260 -1.94860 D20 -2.70337 -0.00180 0.00000 -0.03772 -0.03683 -2.74020 D21 -0.00555 -0.00029 0.00000 -0.03198 -0.03148 -0.03702 D22 1.78549 -0.00069 0.00000 -0.07189 -0.07151 1.71398 D23 1.74173 -0.00027 0.00000 -0.07726 -0.07661 1.66512 D24 -1.84363 0.00124 0.00000 -0.07151 -0.07126 -1.91489 D25 -0.05259 0.00083 0.00000 -0.11142 -0.11129 -0.16388 D26 3.08762 -0.00090 0.00000 0.07608 0.07335 -3.12222 D27 0.94797 0.00024 0.00000 0.08915 0.08675 1.03471 D28 -1.05759 -0.00004 0.00000 0.08495 0.08217 -0.97543 D29 -1.21364 -0.00005 0.00000 0.10638 0.10899 -1.10465 D30 2.92989 0.00109 0.00000 0.11945 0.12239 3.05228 D31 0.92433 0.00081 0.00000 0.11525 0.11781 1.04214 D32 0.95884 -0.00146 0.00000 0.08003 0.07780 1.03664 D33 -1.18082 -0.00033 0.00000 0.09310 0.09120 -1.08962 D34 3.09681 -0.00061 0.00000 0.08890 0.08662 -3.09976 D35 -0.87797 0.00194 0.00000 0.12780 0.13098 -0.74699 D36 1.27036 0.00005 0.00000 0.11103 0.11300 1.38336 D37 -3.01549 0.00061 0.00000 0.10674 0.10888 -2.90661 D38 -2.99447 0.00051 0.00000 0.09753 0.09982 -2.89466 D39 -0.84613 -0.00138 0.00000 0.08076 0.08183 -0.76430 D40 1.15120 -0.00082 0.00000 0.07647 0.07772 1.22892 D41 1.27202 0.00116 0.00000 0.13347 0.13306 1.40508 D42 -2.86282 -0.00073 0.00000 0.11670 0.11507 -2.74775 D43 -0.86549 -0.00017 0.00000 0.11241 0.11096 -0.75454 Item Value Threshold Converged? Maximum Force 0.010403 0.000015 NO RMS Force 0.001863 0.000010 NO Maximum Displacement 0.300632 0.000060 NO RMS Displacement 0.076875 0.000040 NO Predicted change in Energy=-2.267420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295421 -0.046715 0.624871 2 6 0 -0.790716 1.252596 0.552433 3 1 0 -0.930227 -0.852359 1.028888 4 1 0 -1.822565 1.447952 0.886187 5 6 0 1.448173 2.130810 1.893869 6 1 0 2.030109 3.001830 1.553804 7 1 0 0.727141 2.337666 2.700272 8 6 0 1.995089 0.867676 1.799375 9 1 0 2.956268 0.723474 1.284757 10 1 0 1.759666 0.075552 2.522086 11 6 0 0.072837 2.302153 0.264867 12 1 0 0.888266 2.181583 -0.464116 13 1 0 -0.251523 3.339962 0.421916 14 6 0 1.038706 -0.319459 0.393397 15 1 0 1.617788 0.218394 -0.372177 16 1 0 1.454955 -1.298344 0.672047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392399 0.000000 3 H 1.102394 2.162709 0.000000 4 H 2.152784 1.101938 2.471449 0.000000 5 C 3.064652 2.753786 3.912068 3.489906 0.000000 6 H 3.945204 3.466932 4.888139 4.207535 1.101349 7 H 3.322378 2.845080 3.964424 3.253229 1.101346 8 C 2.731668 3.076319 3.479892 3.968011 1.379693 9 H 3.406189 3.854369 4.201614 4.849842 2.150806 10 H 2.799600 3.430658 3.213438 4.170375 2.171582 11 C 2.404661 1.389240 3.397177 2.169850 2.138821 12 H 2.748148 2.171490 3.839373 3.116109 2.424081 13 H 3.393037 2.159829 4.290060 2.502683 2.552971 14 C 1.381255 2.417320 2.136476 3.399037 2.902223 15 H 2.173651 2.779456 3.098690 3.864107 2.970029 16 H 2.152352 3.400683 2.452618 4.281371 3.640329 6 7 8 9 10 6 H 0.000000 7 H 1.858287 0.000000 8 C 2.148521 2.140135 0.000000 9 H 2.474078 3.094884 1.099769 0.000000 10 H 3.094157 2.492994 1.097814 1.839195 0.000000 11 C 2.445776 2.522018 2.847365 3.441885 3.591404 12 H 2.459393 3.172330 2.841619 3.075917 3.756608 13 H 2.569309 2.674563 3.613427 4.228526 4.371724 14 C 3.655186 3.532571 2.073821 2.357812 2.281914 15 H 3.409828 3.837253 2.297730 2.189078 2.901257 16 H 4.427166 4.226581 2.500852 2.591737 2.324453 11 12 13 14 15 11 C 0.000000 12 H 1.100399 0.000000 13 H 1.098600 1.850950 0.000000 14 C 2.796832 2.648239 3.880318 0.000000 15 H 2.671095 2.096369 3.724124 1.100331 0.000000 16 H 3.878096 3.704308 4.948588 1.099603 1.848625 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 1.274793 0.678481 0.292971 2 6 0 1.286175 -0.713382 0.256076 3 1 0 1.873228 1.210494 1.050671 4 1 0 1.912811 -1.259610 0.979421 5 6 0 -1.466770 -0.690889 0.320305 6 1 0 -2.073226 -1.301344 -0.367100 7 1 0 -1.319467 -1.123952 1.322163 8 6 0 -1.454592 0.681738 0.181373 9 1 0 -1.955754 1.150290 -0.678154 10 1 0 -1.337029 1.353178 1.041921 11 6 0 0.365188 -1.387351 -0.536097 12 1 0 0.075825 -0.998744 -1.524090 13 1 0 0.215564 -2.468044 -0.407109 14 6 0 0.377927 1.408482 -0.462407 15 1 0 0.082259 1.097052 -1.475481 16 1 0 0.229464 2.478204 -0.255577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4598703 3.8099143 2.4465100 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2324783186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997056 -0.002716 -0.004303 0.076514 Ang= -8.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.114292023277 A.U. after 16 cycles NFock= 15 Conv=0.20D-09 -V/T= 1.0053 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 -0.005676089 -0.002085577 0.000895910 2 6 0.004118815 0.001118499 0.000590226 3 1 -0.001882078 0.001593595 0.000190614 4 1 0.001410839 0.000902292 0.000153046 5 6 -0.006429899 0.004537037 -0.003546061 6 1 -0.002915922 -0.000348111 -0.002529178 7 1 -0.002121711 0.001106967 -0.003771359 8 6 0.003481917 -0.012456590 -0.002335809 9 1 0.003200345 0.002044680 0.000751979 10 1 -0.000615195 0.002201263 0.006227355 11 6 0.000915063 0.003417483 0.008888393 12 1 0.001160865 -0.000346868 0.002083301 13 1 -0.001285577 0.000042351 -0.001216239 14 6 0.009854501 0.000808303 -0.000362916 15 1 -0.001982823 -0.000661827 -0.003763129 16 1 -0.001233051 -0.001873496 -0.002256133 ------------------------------------------------------------------- Cartesian Forces: Max 0.012456590 RMS 0.003631753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011314497 RMS 0.002708577 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10059 -0.01245 0.00610 0.00852 0.01095 Eigenvalues --- 0.01191 0.01274 0.01550 0.02032 0.02309 Eigenvalues --- 0.02698 0.03116 0.03210 0.03481 0.03503 Eigenvalues --- 0.04270 0.04609 0.04627 0.05404 0.05536 Eigenvalues --- 0.05622 0.05921 0.06134 0.06508 0.07044 Eigenvalues --- 0.07730 0.13594 0.16332 0.26109 0.30695 Eigenvalues --- 0.30796 0.32099 0.32144 0.33580 0.33749 Eigenvalues --- 0.38565 0.38785 0.41382 0.41715 0.49388 Eigenvalues --- 0.53269 0.58213 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 D12 1 -0.58529 -0.52382 0.20308 -0.19399 0.16915 D6 R8 R1 A22 R3 1 -0.16457 0.15472 -0.14970 0.13938 0.13926 RFO step: Lambda0=2.764909776D-04 Lambda=-1.45681408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.07055591 RMS(Int)= 0.00258193 Iteration 2 RMS(Cart)= 0.00294826 RMS(Int)= 0.00115097 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00115097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63125 0.00186 0.00000 0.00568 0.00453 2.63578 R2 2.08322 -0.00001 0.00000 -0.00121 -0.00121 2.08201 R3 2.61019 0.00805 0.00000 -0.00610 -0.00648 2.60371 R4 2.08236 -0.00111 0.00000 -0.00254 -0.00254 2.07982 R5 2.62528 -0.00357 0.00000 -0.00884 -0.00962 2.61566 R6 2.08125 -0.00104 0.00000 -0.00478 -0.00478 2.07647 R7 2.08124 -0.00116 0.00000 -0.00451 -0.00451 2.07673 R8 2.60724 0.00971 0.00000 0.02185 0.02292 2.63016 R9 4.04179 -0.01131 0.00000 -0.18132 -0.18087 3.86092 R10 2.07826 0.00218 0.00000 0.00424 0.00424 2.08250 R11 2.07457 0.00264 0.00000 0.00645 0.00645 2.08102 R12 3.91895 0.00369 0.00000 0.14107 0.14144 4.06040 R13 2.07945 -0.00048 0.00000 -0.00114 -0.00114 2.07831 R14 2.07605 0.00025 0.00000 -0.00064 -0.00064 2.07541 R15 2.07932 0.00125 0.00000 0.00409 0.00409 2.08341 R16 2.07795 0.00063 0.00000 0.00147 0.00147 2.07942 A1 2.09000 -0.00288 0.00000 -0.00575 -0.00682 2.08318 A2 2.11662 0.00070 0.00000 0.00700 0.00796 2.12458 A3 2.06384 0.00224 0.00000 0.00535 0.00447 2.06831 A4 2.07460 -0.00066 0.00000 0.01504 0.01446 2.08907 A5 2.08822 0.00384 0.00000 0.00628 0.00664 2.09485 A6 2.10694 -0.00310 0.00000 -0.01599 -0.01644 2.09050 A7 2.00806 0.00000 0.00000 0.00943 0.00710 2.01517 A8 2.08685 0.00062 0.00000 0.00898 0.00968 2.09653 A9 1.61205 -0.00458 0.00000 -0.07682 -0.07684 1.53521 A10 2.07330 0.00037 0.00000 -0.00120 -0.00005 2.07325 A11 1.69274 -0.00500 0.00000 -0.03343 -0.03328 1.65946 A12 1.85051 0.00709 0.00000 0.07118 0.07050 1.92101 A13 2.09271 -0.00015 0.00000 -0.02444 -0.02422 2.06850 A14 2.12998 -0.00273 0.00000 -0.03442 -0.03232 2.09766 A15 1.96893 -0.00528 0.00000 -0.07911 -0.07927 1.88967 A16 1.98325 0.00183 0.00000 0.04085 0.03693 2.02018 A17 1.58155 0.00339 0.00000 0.07633 0.07583 1.65738 A18 1.50513 0.00542 0.00000 0.06548 0.06376 1.56889 A19 1.75334 -0.00283 0.00000 0.00926 0.00853 1.76187 A20 2.11178 0.00008 0.00000 -0.01242 -0.01162 2.10016 A21 2.09505 0.00032 0.00000 0.00823 0.00741 2.10246 A22 1.59007 -0.00043 0.00000 -0.03284 -0.03379 1.55628 A23 1.72810 0.00226 0.00000 0.00227 0.00357 1.73166 A24 2.00094 0.00006 0.00000 0.01230 0.01221 2.01314 A25 1.79137 -0.00392 0.00000 0.00004 -0.00066 1.79070 A26 2.12751 -0.00126 0.00000 -0.01002 -0.00892 2.11859 A27 2.09318 -0.00004 0.00000 -0.00315 -0.00433 2.08885 A28 1.51996 0.00414 0.00000 0.01568 0.01487 1.53483 A29 1.73475 0.00305 0.00000 0.01258 0.01403 1.74878 A30 1.99571 0.00018 0.00000 0.00250 0.00227 1.99797 D1 -0.01937 0.00001 0.00000 -0.02653 -0.02682 -0.04619 D2 2.94818 0.00023 0.00000 0.00603 0.00502 2.95320 D3 -2.98716 -0.00064 0.00000 -0.07169 -0.07066 -3.05782 D4 -0.01960 -0.00042 0.00000 -0.03913 -0.03883 -0.05843 D5 1.00310 0.00058 0.00000 -0.01762 -0.01979 0.98331 D6 -0.64599 -0.00156 0.00000 -0.03386 -0.03484 -0.68082 D7 2.90185 0.00165 0.00000 -0.00344 -0.00484 2.89701 D8 -1.96721 0.00044 0.00000 -0.06104 -0.06217 -2.02939 D9 2.66688 -0.00170 0.00000 -0.07729 -0.07722 2.58966 D10 -0.06847 0.00150 0.00000 -0.04687 -0.04723 -0.11569 D11 -1.03964 0.00009 0.00000 0.00796 0.01033 -1.02932 D12 0.66532 -0.00219 0.00000 -0.02883 -0.02765 0.63767 D13 -2.90546 -0.00090 0.00000 -0.00394 -0.00254 -2.90799 D14 1.92462 0.00058 0.00000 0.04434 0.04533 1.96995 D15 -2.65360 -0.00171 0.00000 0.00756 0.00735 -2.64625 D16 0.05881 -0.00042 0.00000 0.03245 0.03247 0.09128 D17 -0.11960 0.00190 0.00000 -0.01364 -0.01337 -0.13297 D18 2.58358 -0.00047 0.00000 -0.05224 -0.05276 2.53082 D19 -1.94860 0.00133 0.00000 -0.04226 -0.04210 -1.99070 D20 -2.74020 -0.00017 0.00000 -0.05246 -0.05204 -2.79224 D21 -0.03702 -0.00254 0.00000 -0.09105 -0.09143 -0.12845 D22 1.71398 -0.00074 0.00000 -0.08107 -0.08076 1.63322 D23 1.66512 0.00111 0.00000 -0.05808 -0.05835 1.60677 D24 -1.91489 -0.00126 0.00000 -0.09668 -0.09774 -2.01263 D25 -0.16388 0.00054 0.00000 -0.08670 -0.08707 -0.25096 D26 -3.12222 0.00002 0.00000 0.06282 0.06219 -3.06002 D27 1.03471 0.00042 0.00000 0.08182 0.08062 1.11533 D28 -0.97543 0.00023 0.00000 0.07515 0.07397 -0.90145 D29 -1.10465 -0.00121 0.00000 0.05692 0.05847 -1.04618 D30 3.05228 -0.00081 0.00000 0.07592 0.07690 3.12918 D31 1.04214 -0.00101 0.00000 0.06925 0.07025 1.11239 D32 1.03664 -0.00057 0.00000 0.06506 0.06698 1.10362 D33 -1.08962 -0.00017 0.00000 0.08407 0.08541 -1.00421 D34 -3.09976 -0.00037 0.00000 0.07740 0.07877 -3.02099 D35 -0.74699 0.00047 0.00000 0.08330 0.08099 -0.66601 D36 1.38336 -0.00018 0.00000 0.07666 0.07527 1.45863 D37 -2.90661 0.00072 0.00000 0.08191 0.08053 -2.82608 D38 -2.89466 0.00043 0.00000 0.09455 0.09536 -2.79930 D39 -0.76430 -0.00022 0.00000 0.08790 0.08965 -0.67465 D40 1.22892 0.00068 0.00000 0.09316 0.09490 1.32381 D41 1.40508 -0.00108 0.00000 0.05984 0.05700 1.46208 D42 -2.74775 -0.00174 0.00000 0.05320 0.05128 -2.69647 D43 -0.75454 -0.00084 0.00000 0.05845 0.05654 -0.69800 Item Value Threshold Converged? Maximum Force 0.011314 0.000015 NO RMS Force 0.002709 0.000010 NO Maximum Displacement 0.265686 0.000060 NO RMS Displacement 0.070587 0.000040 NO Predicted change in Energy=-5.984123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309124 -0.041262 0.633000 2 6 0 -0.775176 1.271498 0.562918 3 1 0 -0.976858 -0.832049 1.010691 4 1 0 -1.815463 1.496419 0.843133 5 6 0 1.404997 2.106534 1.872064 6 1 0 1.905589 3.020248 1.522861 7 1 0 0.642797 2.253297 2.650024 8 6 0 2.058218 0.879840 1.796632 9 1 0 3.023735 0.829576 1.267784 10 1 0 1.900261 0.119458 2.577382 11 6 0 0.107011 2.306935 0.307019 12 1 0 0.947251 2.161802 -0.387587 13 1 0 -0.198261 3.350152 0.464132 14 6 0 1.009352 -0.356233 0.386391 15 1 0 1.578891 0.143272 -0.414616 16 1 0 1.395326 -1.346715 0.670651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394796 0.000000 3 H 1.101754 2.160112 0.000000 4 H 2.162794 1.100594 2.480543 0.000000 5 C 3.014386 2.676621 3.879493 3.435448 0.000000 6 H 3.881965 3.341574 4.838492 4.078028 1.098821 7 H 3.199929 2.707506 3.850981 3.143368 1.098958 8 C 2.794061 3.115055 3.572108 4.036674 1.391821 9 H 3.502751 3.888940 4.339567 4.903351 2.148509 10 H 2.947514 3.541642 3.411407 4.325535 2.165925 11 C 2.406961 1.384149 3.394576 2.154127 2.043109 12 H 2.733783 2.159365 3.823679 3.096772 2.306211 13 H 3.397426 2.159489 4.289026 2.489038 2.469675 14 C 1.377825 2.421819 2.135692 3.408887 2.903271 15 H 2.167061 2.787489 3.084575 3.864528 3.018864 16 H 2.147272 3.402606 2.451075 4.292124 3.656285 6 7 8 9 10 6 H 0.000000 7 H 1.858319 0.000000 8 C 2.163236 2.148971 0.000000 9 H 2.472723 3.099425 1.102012 0.000000 10 H 3.086524 2.477855 1.101228 1.865880 0.000000 11 C 2.285163 2.404083 2.839499 3.407776 3.627031 12 H 2.303291 3.054201 2.765589 2.971004 3.724304 13 H 2.378220 2.586232 3.601347 4.168983 4.393975 14 C 3.673613 3.473909 2.148669 2.498147 2.412560 15 H 3.483897 3.836730 2.379476 2.321435 3.009302 16 H 4.478504 4.176638 2.581629 2.782899 2.457691 11 12 13 14 15 11 C 0.000000 12 H 1.099793 0.000000 13 H 1.098261 1.857364 0.000000 14 C 2.813002 2.635033 3.898931 0.000000 15 H 2.714521 2.115221 3.770218 1.102494 0.000000 16 H 3.891162 3.691927 4.964145 1.100379 1.852447 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 1.305072 0.626234 0.295500 2 6 0 1.247192 -0.765928 0.232349 3 1 0 1.960083 1.106390 1.039995 4 1 0 1.886880 -1.368809 0.894649 5 6 0 -1.425134 -0.650959 0.331128 6 1 0 -2.000883 -1.308403 -0.334972 7 1 0 -1.210987 -1.059499 1.328598 8 6 0 -1.484276 0.730368 0.171115 9 1 0 -2.012194 1.136149 -0.706994 10 1 0 -1.439327 1.392059 1.050232 11 6 0 0.274357 -1.384673 -0.533560 12 1 0 -0.041969 -0.944929 -1.490695 13 1 0 0.078324 -2.459568 -0.422425 14 6 0 0.455552 1.421019 -0.442764 15 1 0 0.177716 1.158808 -1.476952 16 1 0 0.365782 2.491433 -0.204042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4549691 3.8356487 2.4422278 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2727587373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.004551 -0.003804 0.016300 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.113587559593 A.U. after 15 cycles NFock= 14 Conv=0.58D-09 -V/T= 1.0053 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 -0.012778388 0.004507240 0.000304188 2 6 -0.003058410 -0.011022008 -0.000213517 3 1 -0.001563145 0.001322286 0.001767558 4 1 0.000327779 -0.000845253 0.001973166 5 6 -0.005176802 -0.000698828 -0.004153476 6 1 0.003701943 0.001584253 0.002069443 7 1 0.000074858 0.001229063 0.001912102 8 6 -0.005837691 -0.004983173 -0.005926313 9 1 -0.002079074 -0.002303423 0.000257292 10 1 -0.000413673 0.000908239 -0.002074667 11 6 0.010644155 0.005049230 0.007194067 12 1 -0.000298372 0.001042757 -0.004401146 13 1 -0.002786220 0.000813285 -0.003148513 14 6 0.020272578 0.002867890 0.004339433 15 1 -0.000608986 0.000397422 0.001372306 16 1 -0.000420551 0.000131021 -0.001271922 ------------------------------------------------------------------- Cartesian Forces: Max 0.020272578 RMS 0.004952973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012126458 RMS 0.002510892 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09707 -0.00328 0.00629 0.01078 0.01144 Eigenvalues --- 0.01195 0.01273 0.01557 0.02035 0.02301 Eigenvalues --- 0.02783 0.03090 0.03232 0.03466 0.03910 Eigenvalues --- 0.04358 0.04625 0.04743 0.05505 0.05528 Eigenvalues --- 0.05596 0.06019 0.06283 0.06558 0.07403 Eigenvalues --- 0.09652 0.13578 0.16303 0.26206 0.30696 Eigenvalues --- 0.30799 0.32100 0.32140 0.33726 0.33831 Eigenvalues --- 0.38572 0.38786 0.41390 0.41734 0.49419 Eigenvalues --- 0.53894 0.58180 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D6 1 -0.58151 -0.53336 -0.21156 0.18941 -0.17922 D12 R8 R1 R3 A28 1 0.16263 0.15862 -0.14478 0.13345 0.12987 RFO step: Lambda0=1.444469789D-03 Lambda=-3.96060214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09318408 RMS(Int)= 0.00435673 Iteration 2 RMS(Cart)= 0.00541581 RMS(Int)= 0.00129235 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00129234 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63578 -0.00522 0.00000 0.00366 0.00423 2.64001 R2 2.08201 0.00060 0.00000 0.00135 0.00135 2.08336 R3 2.60371 0.01213 0.00000 0.00507 0.00498 2.60869 R4 2.07982 0.00002 0.00000 0.00272 0.00272 2.08254 R5 2.61566 0.00894 0.00000 -0.00357 -0.00289 2.61277 R6 2.07647 0.00235 0.00000 0.00100 0.00100 2.07748 R7 2.07673 0.00147 0.00000 0.00023 0.00023 2.07696 R8 2.63016 0.00114 0.00000 -0.01129 -0.01184 2.61832 R9 3.86092 -0.00185 0.00000 0.09805 0.09810 3.95902 R10 2.08250 -0.00184 0.00000 -0.00229 -0.00229 2.08021 R11 2.08102 -0.00204 0.00000 -0.00192 -0.00192 2.07910 R12 4.06040 -0.01118 0.00000 -0.02207 -0.02252 4.03787 R13 2.07831 0.00241 0.00000 -0.00017 -0.00017 2.07814 R14 2.07541 0.00110 0.00000 0.00021 0.00021 2.07562 R15 2.08341 -0.00113 0.00000 -0.00227 -0.00227 2.08115 R16 2.07942 -0.00059 0.00000 -0.00146 -0.00146 2.07796 A1 2.08318 -0.00187 0.00000 -0.00548 -0.00570 2.07748 A2 2.12458 -0.00065 0.00000 -0.00333 -0.00425 2.12032 A3 2.06831 0.00241 0.00000 0.00369 0.00374 2.07205 A4 2.08907 -0.00175 0.00000 -0.02021 -0.02059 2.06848 A5 2.09485 0.00139 0.00000 0.01447 0.01440 2.10925 A6 2.09050 0.00034 0.00000 0.00117 0.00088 2.09137 A7 2.01517 -0.00015 0.00000 -0.01042 -0.01041 2.00476 A8 2.09653 -0.00075 0.00000 -0.00104 -0.00134 2.09520 A9 1.53521 0.00273 0.00000 0.02622 0.02887 1.56408 A10 2.07325 0.00005 0.00000 0.01821 0.01892 2.09217 A11 1.65946 0.00134 0.00000 -0.05192 -0.04989 1.60957 A12 1.92101 -0.00208 0.00000 0.00804 0.00249 1.92350 A13 2.06850 0.00034 0.00000 0.01930 0.02006 2.08856 A14 2.09766 0.00007 0.00000 0.00307 0.00320 2.10086 A15 1.88967 0.00496 0.00000 0.02788 0.02181 1.91147 A16 2.02018 -0.00029 0.00000 -0.01162 -0.01229 2.00789 A17 1.65738 -0.00280 0.00000 -0.06122 -0.05907 1.59831 A18 1.56889 -0.00280 0.00000 0.00526 0.00796 1.57685 A19 1.76187 -0.00291 0.00000 -0.01825 -0.02078 1.74109 A20 2.10016 -0.00060 0.00000 0.01572 0.01624 2.11640 A21 2.10246 -0.00024 0.00000 -0.01030 -0.01029 2.09217 A22 1.55628 0.00373 0.00000 0.00817 0.00828 1.56456 A23 1.73166 0.00302 0.00000 0.01309 0.01491 1.74657 A24 2.01314 -0.00056 0.00000 -0.00573 -0.00593 2.00721 A25 1.79070 -0.00266 0.00000 -0.04224 -0.04490 1.74580 A26 2.11859 0.00059 0.00000 0.00142 0.00138 2.11997 A27 2.08885 -0.00024 0.00000 0.00566 0.00606 2.09490 A28 1.53483 0.00067 0.00000 0.00880 0.00858 1.54341 A29 1.74878 0.00154 0.00000 0.01606 0.01825 1.76703 A30 1.99797 -0.00007 0.00000 0.00122 0.00095 1.99892 D1 -0.04619 0.00027 0.00000 0.03524 0.03501 -0.01118 D2 2.95320 0.00016 0.00000 -0.00154 -0.00264 2.95055 D3 -3.05782 0.00099 0.00000 0.08146 0.08206 -2.97575 D4 -0.05843 0.00088 0.00000 0.04468 0.04441 -0.01402 D5 0.98331 -0.00018 0.00000 0.04430 0.04179 1.02510 D6 -0.68082 0.00053 0.00000 0.06007 0.05945 -0.62137 D7 2.89701 -0.00021 0.00000 0.03765 0.03615 2.93316 D8 -2.02939 0.00084 0.00000 0.09080 0.08938 -1.94001 D9 2.58966 0.00155 0.00000 0.10656 0.10704 2.69670 D10 -0.11569 0.00081 0.00000 0.08415 0.08374 -0.03195 D11 -1.02932 -0.00071 0.00000 -0.01879 -0.01654 -1.04586 D12 0.63767 0.00179 0.00000 -0.01623 -0.01559 0.62208 D13 -2.90799 -0.00234 0.00000 -0.01841 -0.01692 -2.92491 D14 1.96995 -0.00099 0.00000 -0.05735 -0.05642 1.91353 D15 -2.64625 0.00151 0.00000 -0.05479 -0.05547 -2.70171 D16 0.09128 -0.00262 0.00000 -0.05697 -0.05679 0.03448 D17 -0.13297 -0.00164 0.00000 0.09388 0.09386 -0.03911 D18 2.53082 -0.00142 0.00000 0.11564 0.11705 2.64787 D19 -1.99070 -0.00161 0.00000 0.14184 0.14305 -1.84765 D20 -2.79224 0.00035 0.00000 0.08113 0.07969 -2.71255 D21 -0.12845 0.00056 0.00000 0.10289 0.10288 -0.02557 D22 1.63322 0.00037 0.00000 0.12909 0.12888 1.76210 D23 1.60677 0.00007 0.00000 0.13134 0.13102 1.73779 D24 -2.01263 0.00028 0.00000 0.15310 0.15421 -1.85842 D25 -0.25096 0.00009 0.00000 0.17930 0.18021 -0.07075 D26 -3.06002 -0.00060 0.00000 -0.13116 -0.13050 3.09266 D27 1.11533 -0.00050 0.00000 -0.14722 -0.14676 0.96858 D28 -0.90145 -0.00077 0.00000 -0.14362 -0.14327 -1.04473 D29 -1.04618 -0.00052 0.00000 -0.13962 -0.13951 -1.18569 D30 3.12918 -0.00042 0.00000 -0.15568 -0.15577 2.97341 D31 1.11239 -0.00069 0.00000 -0.15209 -0.15229 0.96011 D32 1.10362 -0.00053 0.00000 -0.14215 -0.14163 0.96200 D33 -1.00421 -0.00043 0.00000 -0.15821 -0.15788 -1.16209 D34 -3.02099 -0.00069 0.00000 -0.15461 -0.15440 3.10779 D35 -0.66601 -0.00074 0.00000 -0.17089 -0.17116 -0.83717 D36 1.45863 -0.00023 0.00000 -0.17137 -0.17177 1.28686 D37 -2.82608 -0.00011 0.00000 -0.16785 -0.16820 -2.99428 D38 -2.79930 -0.00141 0.00000 -0.17351 -0.17325 -2.97255 D39 -0.67465 -0.00089 0.00000 -0.17398 -0.17387 -0.84852 D40 1.32381 -0.00077 0.00000 -0.17047 -0.17029 1.15352 D41 1.46208 -0.00074 0.00000 -0.15989 -0.15970 1.30237 D42 -2.69647 -0.00022 0.00000 -0.16036 -0.16032 -2.85679 D43 -0.69800 -0.00011 0.00000 -0.15685 -0.15674 -0.85474 Item Value Threshold Converged? Maximum Force 0.012126 0.000015 NO RMS Force 0.002511 0.000010 NO Maximum Displacement 0.374888 0.000060 NO RMS Displacement 0.093068 0.000040 NO Predicted change in Energy=-2.512858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276422 -0.054786 0.617097 2 6 0 -0.768296 1.252370 0.583833 3 1 0 -0.912819 -0.855585 1.028383 4 1 0 -1.786109 1.441268 0.961792 5 6 0 1.450700 2.122512 1.849318 6 1 0 2.022308 2.965700 1.435948 7 1 0 0.702575 2.398044 2.605864 8 6 0 1.995789 0.848681 1.849710 9 1 0 2.986803 0.680001 1.401154 10 1 0 1.701879 0.118105 2.618049 11 6 0 0.064703 2.316121 0.290265 12 1 0 0.881677 2.216806 -0.439142 13 1 0 -0.278904 3.344568 0.465343 14 6 0 1.047582 -0.334090 0.343837 15 1 0 1.610379 0.233633 -0.413659 16 1 0 1.456703 -1.330576 0.564684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397034 0.000000 3 H 1.102468 2.159164 0.000000 4 H 2.153172 1.102034 2.458171 0.000000 5 C 3.040057 2.698619 3.889630 3.424724 0.000000 6 H 3.883042 3.383648 4.835629 4.129499 1.099353 7 H 3.306056 2.750389 3.960309 3.132402 1.099078 8 C 2.738345 3.066852 3.469741 3.929671 1.385558 9 H 3.435592 3.885407 4.207616 4.853170 2.154368 10 H 2.819109 3.395050 3.211193 4.081668 2.161409 11 C 2.417517 1.382619 3.400014 2.154489 2.095022 12 H 2.759885 2.167723 3.848823 3.111456 2.360028 13 H 3.402740 2.151937 4.284874 2.478040 2.529888 14 C 1.380459 2.423193 2.140965 3.400525 2.909274 15 H 2.169254 2.773249 3.103613 3.858287 2.952021 16 H 2.152698 3.409193 2.460745 4.284466 3.684311 6 7 8 9 10 6 H 0.000000 7 H 1.852737 0.000000 8 C 2.157237 2.155157 0.000000 9 H 2.481105 3.101725 1.100801 0.000000 10 H 3.099813 2.489354 1.100214 1.856769 0.000000 11 C 2.359398 2.403246 2.883461 3.528403 3.595859 12 H 2.319018 3.055649 2.889958 3.190614 3.797855 13 H 2.526102 2.537920 3.649678 4.317464 4.355193 14 C 3.609905 3.563756 2.136749 2.430407 2.409279 15 H 3.324895 3.824436 2.376902 2.321063 3.035288 16 H 4.420068 4.317145 2.586710 2.661449 2.524896 11 12 13 14 15 11 C 0.000000 12 H 1.099702 0.000000 13 H 1.098371 1.853885 0.000000 14 C 2.827108 2.673509 3.912397 0.000000 15 H 2.687263 2.112968 3.744322 1.101295 0.000000 16 H 3.912975 3.731252 4.987902 1.099608 1.851357 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 1.293769 0.633599 0.290609 2 6 0 1.225822 -0.761675 0.273339 3 1 0 1.906015 1.129925 1.061485 4 1 0 1.797673 -1.325628 1.027941 5 6 0 -1.469733 -0.633135 0.270813 6 1 0 -2.044453 -1.194140 -0.479884 7 1 0 -1.323816 -1.155899 1.226531 8 6 0 -1.441369 0.751538 0.230256 9 1 0 -1.966004 1.283783 -0.577975 10 1 0 -1.297473 1.332246 1.153588 11 6 0 0.304031 -1.416855 -0.522070 12 1 0 0.025489 -1.027378 -1.512054 13 1 0 0.121387 -2.490206 -0.377230 14 6 0 0.459848 1.405806 -0.492935 15 1 0 0.154393 1.081620 -1.500135 16 1 0 0.392590 2.490016 -0.322337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3872131 3.8489093 2.4472483 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1603664684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.002824 0.005249 0.004505 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111896746194 A.U. after 15 cycles NFock= 14 Conv=0.99D-09 -V/T= 1.0052 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 -0.001935161 -0.000102048 0.000729388 2 6 -0.000357664 -0.003413013 0.000484474 3 1 -0.001150297 0.001160228 0.000139299 4 1 0.000389864 0.000012552 0.000022077 5 6 0.000043895 -0.001441061 -0.000224699 6 1 0.001323953 0.000450778 -0.000243964 7 1 -0.000505615 -0.000188431 0.000661847 8 6 -0.001457027 -0.000502567 -0.001480087 9 1 -0.000996969 -0.000430585 -0.000458762 10 1 -0.000612744 0.000605409 -0.000800798 11 6 0.001343748 0.001330827 0.002395121 12 1 0.000260836 -0.000124466 -0.000995691 13 1 -0.000983237 0.000744194 -0.001413618 14 6 0.005366211 0.001345092 0.000821950 15 1 -0.000373995 0.000242394 0.000614044 16 1 -0.000355797 0.000310697 -0.000250581 ------------------------------------------------------------------- Cartesian Forces: Max 0.005366211 RMS 0.001269866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003424029 RMS 0.000747443 Search for a saddle point. Step number 17 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 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09237 0.00078 0.00708 0.01082 0.01137 Eigenvalues --- 0.01229 0.01328 0.01527 0.02185 0.02301 Eigenvalues --- 0.02781 0.03039 0.03203 0.03445 0.03834 Eigenvalues --- 0.04595 0.04627 0.04917 0.05466 0.05500 Eigenvalues --- 0.05529 0.05990 0.06237 0.06584 0.07824 Eigenvalues --- 0.09947 0.13586 0.16192 0.26242 0.30696 Eigenvalues --- 0.30801 0.32100 0.32142 0.33746 0.33897 Eigenvalues --- 0.38573 0.38784 0.41433 0.41750 0.49664 Eigenvalues --- 0.54235 0.58363 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D6 1 0.59262 0.53832 0.20672 -0.19293 0.17284 R8 D12 R1 D9 A28 1 -0.15525 -0.14763 0.14394 0.13475 -0.12963 RFO step: Lambda0=6.547970941D-05 Lambda=-6.23140914D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03577035 RMS(Int)= 0.00067842 Iteration 2 RMS(Cart)= 0.00081955 RMS(Int)= 0.00026305 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00026305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64001 -0.00174 0.00000 0.00134 0.00138 2.64139 R2 2.08336 -0.00013 0.00000 -0.00104 -0.00104 2.08232 R3 2.60869 0.00253 0.00000 0.00109 0.00103 2.60972 R4 2.08254 -0.00035 0.00000 -0.00061 -0.00061 2.08193 R5 2.61277 0.00172 0.00000 0.00094 0.00103 2.61380 R6 2.07748 0.00113 0.00000 0.00149 0.00149 2.07896 R7 2.07696 0.00075 0.00000 0.00136 0.00136 2.07832 R8 2.61832 -0.00129 0.00000 -0.00679 -0.00683 2.61150 R9 3.95902 -0.00009 0.00000 0.04439 0.04444 4.00346 R10 2.08021 -0.00064 0.00000 -0.00158 -0.00158 2.07863 R11 2.07910 -0.00080 0.00000 -0.00095 -0.00095 2.07816 R12 4.03787 -0.00342 0.00000 -0.03963 -0.03971 3.99816 R13 2.07814 0.00087 0.00000 0.00122 0.00122 2.07936 R14 2.07562 0.00078 0.00000 0.00134 0.00134 2.07696 R15 2.08115 -0.00049 0.00000 -0.00039 -0.00039 2.08076 R16 2.07796 -0.00046 0.00000 -0.00144 -0.00144 2.07652 A1 2.07748 -0.00144 0.00000 -0.02689 -0.02695 2.05054 A2 2.12032 -0.00044 0.00000 -0.00469 -0.00468 2.11564 A3 2.07205 0.00188 0.00000 0.03194 0.03195 2.10400 A4 2.06848 -0.00019 0.00000 0.00832 0.00822 2.07670 A5 2.10925 0.00057 0.00000 0.00537 0.00550 2.11475 A6 2.09137 -0.00034 0.00000 -0.01307 -0.01314 2.07823 A7 2.00476 0.00033 0.00000 0.00784 0.00783 2.01259 A8 2.09520 -0.00033 0.00000 -0.00175 -0.00181 2.09338 A9 1.56408 0.00068 0.00000 0.00988 0.01035 1.57443 A10 2.09217 -0.00010 0.00000 -0.00066 -0.00056 2.09161 A11 1.60957 0.00036 0.00000 -0.01650 -0.01620 1.59337 A12 1.92350 -0.00070 0.00000 -0.00396 -0.00495 1.91856 A13 2.08856 0.00008 0.00000 0.00797 0.00801 2.09656 A14 2.10086 -0.00017 0.00000 -0.00452 -0.00444 2.09642 A15 1.91147 0.00157 0.00000 0.01043 0.00935 1.92083 A16 2.00789 0.00022 0.00000 0.00058 0.00053 2.00842 A17 1.59831 -0.00112 0.00000 -0.02701 -0.02659 1.57172 A18 1.57685 -0.00082 0.00000 0.00622 0.00673 1.58358 A19 1.74109 -0.00070 0.00000 0.00135 0.00075 1.74184 A20 2.11640 -0.00031 0.00000 -0.00307 -0.00312 2.11328 A21 2.09217 0.00003 0.00000 0.00684 0.00646 2.09864 A22 1.56456 0.00048 0.00000 -0.03592 -0.03598 1.52858 A23 1.74657 0.00133 0.00000 0.03578 0.03604 1.78261 A24 2.00721 -0.00014 0.00000 -0.00477 -0.00434 2.00287 A25 1.74580 -0.00056 0.00000 -0.01426 -0.01484 1.73097 A26 2.11997 0.00016 0.00000 -0.00059 -0.00042 2.11955 A27 2.09490 -0.00021 0.00000 -0.00204 -0.00218 2.09272 A28 1.54341 -0.00003 0.00000 0.02696 0.02690 1.57031 A29 1.76703 0.00041 0.00000 -0.00878 -0.00837 1.75866 A30 1.99892 0.00015 0.00000 0.00180 0.00182 2.00074 D1 -0.01118 0.00013 0.00000 -0.00885 -0.00892 -0.02010 D2 2.95055 0.00031 0.00000 -0.00623 -0.00652 2.94403 D3 -2.97575 -0.00008 0.00000 -0.01439 -0.01419 -2.98994 D4 -0.01402 0.00010 0.00000 -0.01177 -0.01179 -0.02581 D5 1.02510 -0.00007 0.00000 0.03292 0.03233 1.05743 D6 -0.62137 0.00028 0.00000 0.00981 0.00965 -0.61172 D7 2.93316 -0.00003 0.00000 0.01179 0.01147 2.94463 D8 -1.94001 0.00004 0.00000 0.03318 0.03283 -1.90718 D9 2.69670 0.00039 0.00000 0.01007 0.01015 2.70685 D10 -0.03195 0.00009 0.00000 0.01205 0.01197 -0.01999 D11 -1.04586 0.00010 0.00000 0.02330 0.02379 -1.02207 D12 0.62208 0.00016 0.00000 -0.01941 -0.01921 0.60287 D13 -2.92491 -0.00106 0.00000 -0.02334 -0.02303 -2.94794 D14 1.91353 0.00030 0.00000 0.02817 0.02838 1.94191 D15 -2.70171 0.00036 0.00000 -0.01454 -0.01462 -2.71634 D16 0.03448 -0.00086 0.00000 -0.01846 -0.01844 0.01604 D17 -0.03911 -0.00041 0.00000 0.04541 0.04540 0.00629 D18 2.64787 -0.00004 0.00000 0.05565 0.05591 2.70378 D19 -1.84765 -0.00009 0.00000 0.06833 0.06853 -1.77911 D20 -2.71255 -0.00026 0.00000 0.03024 0.02999 -2.68255 D21 -0.02557 0.00011 0.00000 0.04048 0.04051 0.01494 D22 1.76210 0.00006 0.00000 0.05316 0.05313 1.81523 D23 1.73779 -0.00018 0.00000 0.05432 0.05420 1.79199 D24 -1.85842 0.00019 0.00000 0.06456 0.06471 -1.79371 D25 -0.07075 0.00014 0.00000 0.07724 0.07733 0.00658 D26 3.09266 -0.00043 0.00000 -0.06714 -0.06702 3.02564 D27 0.96858 -0.00014 0.00000 -0.05702 -0.05717 0.91140 D28 -1.04473 -0.00020 0.00000 -0.04798 -0.04769 -1.09242 D29 -1.18569 -0.00007 0.00000 -0.05908 -0.05905 -1.24475 D30 2.97341 0.00022 0.00000 -0.04896 -0.04920 2.92421 D31 0.96011 0.00016 0.00000 -0.03992 -0.03972 0.92038 D32 0.96200 -0.00021 0.00000 -0.06861 -0.06838 0.89362 D33 -1.16209 0.00008 0.00000 -0.05849 -0.05853 -1.22062 D34 3.10779 0.00002 0.00000 -0.04944 -0.04905 3.05874 D35 -0.83717 -0.00030 0.00000 -0.07408 -0.07417 -0.91134 D36 1.28686 -0.00018 0.00000 -0.07064 -0.07079 1.21607 D37 -2.99428 -0.00001 0.00000 -0.06378 -0.06397 -3.05825 D38 -2.97255 -0.00029 0.00000 -0.07366 -0.07363 -3.04618 D39 -0.84852 -0.00018 0.00000 -0.07021 -0.07025 -0.91877 D40 1.15352 -0.00001 0.00000 -0.06336 -0.06343 1.09009 D41 1.30237 -0.00046 0.00000 -0.07392 -0.07384 1.22853 D42 -2.85679 -0.00035 0.00000 -0.07048 -0.07046 -2.92724 D43 -0.85474 -0.00018 0.00000 -0.06362 -0.06364 -0.91838 Item Value Threshold Converged? Maximum Force 0.003424 0.000015 NO RMS Force 0.000747 0.000010 NO Maximum Displacement 0.143529 0.000060 NO RMS Displacement 0.035753 0.000040 NO Predicted change in Energy=-3.157498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257447 -0.061343 0.622306 2 6 0 -0.770155 1.238602 0.590470 3 1 0 -0.899577 -0.851125 1.044364 4 1 0 -1.790211 1.419526 0.965324 5 6 0 1.476696 2.123915 1.842172 6 1 0 2.072136 2.934902 1.397137 7 1 0 0.743325 2.439548 2.598542 8 6 0 1.973328 0.834443 1.861951 9 1 0 2.965428 0.618419 1.438874 10 1 0 1.625927 0.120965 2.623287 11 6 0 0.040088 2.320680 0.297619 12 1 0 0.868800 2.231863 -0.420794 13 1 0 -0.326923 3.345023 0.452546 14 6 0 1.068919 -0.314908 0.333103 15 1 0 1.612835 0.268145 -0.426242 16 1 0 1.495378 -1.305885 0.541819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397763 0.000000 3 H 1.101917 2.142365 0.000000 4 H 2.158703 1.101710 2.440354 0.000000 5 C 3.044779 2.720087 3.890248 3.455099 0.000000 6 H 3.873603 3.406870 4.825923 4.171398 1.100139 7 H 3.340885 2.786619 3.992885 3.182241 1.099797 8 C 2.704720 3.050690 3.429748 3.912862 1.381945 9 H 3.393491 3.880592 4.153729 4.845836 2.155340 10 H 2.753953 3.335066 3.133070 4.013116 2.155044 11 C 2.422391 1.383165 3.391304 2.146603 2.118539 12 H 2.759580 2.166886 3.844302 3.106695 2.345679 13 H 3.411301 2.156962 4.276195 2.472185 2.583643 14 C 1.381007 2.421121 2.160647 3.403320 2.896797 15 H 2.169324 2.766610 3.118920 3.852643 2.933959 16 H 2.151222 3.407260 2.489009 4.289792 3.668077 6 7 8 9 10 6 H 0.000000 7 H 1.858626 0.000000 8 C 2.153543 2.152171 0.000000 9 H 2.483104 3.098239 1.099965 0.000000 10 H 3.101739 2.481013 1.099713 1.855952 0.000000 11 C 2.390697 2.408925 2.897146 3.571802 3.572445 12 H 2.290667 3.029071 2.895461 3.233794 3.780947 13 H 2.610735 2.563321 3.685186 4.387116 4.349746 14 C 3.563689 3.581238 2.115737 2.385493 2.396913 15 H 3.263014 3.823658 2.384633 2.330420 3.053106 16 H 4.364458 4.338659 2.559724 2.582383 2.526946 11 12 13 14 15 11 C 0.000000 12 H 1.100350 0.000000 13 H 1.099081 1.852458 0.000000 14 C 2.829501 2.663542 3.918895 0.000000 15 H 2.685220 2.099954 3.741939 1.101090 0.000000 16 H 3.915287 3.719527 4.995968 1.098846 1.851623 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 1.234693 0.728695 0.288115 2 6 0 1.278041 -0.668379 0.281362 3 1 0 1.808866 1.251570 1.069874 4 1 0 1.891520 -1.187138 1.035216 5 6 0 -1.441325 -0.723284 0.251191 6 1 0 -1.972488 -1.282199 -0.533529 7 1 0 -1.285737 -1.268604 1.193514 8 6 0 -1.468882 0.658385 0.252765 9 1 0 -2.025833 1.200320 -0.525719 10 1 0 -1.321598 1.212149 1.191393 11 6 0 0.414774 -1.407526 -0.507040 12 1 0 0.093230 -1.042335 -1.493962 13 1 0 0.333653 -2.494992 -0.369869 14 6 0 0.349384 1.421210 -0.514275 15 1 0 0.078156 1.057433 -1.517520 16 1 0 0.200123 2.499185 -0.362106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797595 3.8585608 2.4529302 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2042627265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 0.001511 0.000147 -0.033921 Ang= 3.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111779772155 A.U. after 15 cycles NFock= 14 Conv=0.44D-09 -V/T= 1.0052 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 -0.003251609 0.002205345 -0.000417641 2 6 0.001323031 0.002322759 -0.000006632 3 1 0.001310366 -0.001166267 -0.000246894 4 1 -0.000047688 -0.001062208 0.000428312 5 6 -0.000654513 0.001337923 0.000764022 6 1 0.000068909 0.000210449 0.000136053 7 1 -0.000328676 0.000157401 -0.000464751 8 6 0.000324353 -0.001904008 -0.000706635 9 1 0.000274562 0.000215792 -0.000224392 10 1 -0.000008990 0.000252056 0.000408959 11 6 0.000610896 -0.001228572 0.000045835 12 1 -0.000192557 0.000200828 -0.001145867 13 1 -0.000068577 -0.000480566 0.000178364 14 6 0.000996664 -0.000991048 0.000969313 15 1 -0.000274419 0.000415828 0.000724045 16 1 -0.000081751 -0.000485712 -0.000442091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251609 RMS 0.000943491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916306 RMS 0.000480440 Search for a saddle point. Step number 18 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 11 12 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09209 -0.00193 0.00737 0.00895 0.01184 Eigenvalues --- 0.01244 0.01465 0.01619 0.02227 0.02328 Eigenvalues --- 0.02799 0.03099 0.03211 0.03552 0.04169 Eigenvalues --- 0.04599 0.04726 0.05023 0.05337 0.05478 Eigenvalues --- 0.05500 0.05986 0.06256 0.06600 0.07950 Eigenvalues --- 0.09899 0.13588 0.16132 0.26255 0.30696 Eigenvalues --- 0.30802 0.32094 0.32142 0.33755 0.33906 Eigenvalues --- 0.38591 0.38786 0.41476 0.41751 0.49655 Eigenvalues --- 0.54433 0.58445 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D6 1 0.59374 0.53671 0.20575 -0.19426 0.16721 R8 D12 R1 D9 A28 1 -0.15704 -0.14876 0.14539 0.13605 -0.12385 RFO step: Lambda0=3.491714088D-06 Lambda=-2.27441762D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09456957 RMS(Int)= 0.00475258 Iteration 2 RMS(Cart)= 0.00546719 RMS(Int)= 0.00110104 Iteration 3 RMS(Cart)= 0.00000783 RMS(Int)= 0.00110102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64139 -0.00044 0.00000 -0.00503 -0.00435 2.63704 R2 2.08232 -0.00002 0.00000 -0.00060 -0.00060 2.08172 R3 2.60972 0.00068 0.00000 0.00538 0.00580 2.61552 R4 2.08193 0.00002 0.00000 0.00060 0.00060 2.08253 R5 2.61380 -0.00085 0.00000 -0.02298 -0.02274 2.59106 R6 2.07896 0.00014 0.00000 -0.00584 -0.00584 2.07312 R7 2.07832 -0.00006 0.00000 -0.00245 -0.00245 2.07586 R8 2.61150 0.00153 0.00000 0.01717 0.01654 2.62804 R9 4.00346 -0.00006 0.00000 0.08776 0.08789 4.09135 R10 2.07863 0.00029 0.00000 0.00275 0.00275 2.08138 R11 2.07816 0.00012 0.00000 0.00487 0.00487 2.08302 R12 3.99816 -0.00026 0.00000 -0.10059 -0.10121 3.89695 R13 2.07936 0.00059 0.00000 0.00238 0.00238 2.08174 R14 2.07696 -0.00040 0.00000 -0.00369 -0.00369 2.07327 R15 2.08076 -0.00041 0.00000 -0.00120 -0.00120 2.07956 R16 2.07652 0.00032 0.00000 0.00176 0.00176 2.07828 A1 2.05054 0.00188 0.00000 0.08515 0.08451 2.13505 A2 2.11564 0.00001 0.00000 -0.00082 -0.00218 2.11346 A3 2.10400 -0.00192 0.00000 -0.09255 -0.09196 2.01204 A4 2.07670 -0.00126 0.00000 -0.06831 -0.06774 2.00896 A5 2.11475 0.00018 0.00000 0.00818 0.00716 2.12191 A6 2.07823 0.00112 0.00000 0.05817 0.05848 2.13672 A7 2.01259 -0.00014 0.00000 -0.00072 -0.00226 2.01032 A8 2.09338 0.00001 0.00000 0.02138 0.02146 2.11485 A9 1.57443 0.00010 0.00000 -0.00642 -0.00520 1.56923 A10 2.09161 0.00023 0.00000 0.00519 0.00485 2.09646 A11 1.59337 -0.00030 0.00000 -0.08234 -0.08054 1.51282 A12 1.91856 -0.00005 0.00000 0.02547 0.02142 1.93998 A13 2.09656 -0.00009 0.00000 0.00234 0.00295 2.09951 A14 2.09642 -0.00015 0.00000 -0.04308 -0.04274 2.05368 A15 1.92083 -0.00036 0.00000 -0.02975 -0.03422 1.88660 A16 2.00842 0.00018 0.00000 0.01869 0.01653 2.02494 A17 1.57172 0.00025 0.00000 0.02977 0.03169 1.60342 A18 1.58358 0.00032 0.00000 0.05986 0.06140 1.64497 A19 1.74184 -0.00012 0.00000 -0.02471 -0.02709 1.71474 A20 2.11328 0.00004 0.00000 -0.00599 -0.00594 2.10734 A21 2.09864 -0.00020 0.00000 0.00698 0.00682 2.10546 A22 1.52858 0.00098 0.00000 0.05149 0.05240 1.58098 A23 1.78261 -0.00031 0.00000 -0.03140 -0.03052 1.75208 A24 2.00287 -0.00003 0.00000 0.00166 0.00198 2.00484 A25 1.73097 0.00008 0.00000 0.01932 0.01730 1.74826 A26 2.11955 -0.00022 0.00000 -0.02378 -0.02385 2.09570 A27 2.09272 0.00005 0.00000 0.02278 0.02229 2.11501 A28 1.57031 -0.00050 0.00000 -0.04064 -0.04086 1.52945 A29 1.75866 0.00043 0.00000 0.03516 0.03569 1.79435 A30 2.00074 0.00016 0.00000 -0.00626 -0.00581 1.99493 D1 -0.02010 0.00010 0.00000 0.06195 0.05966 0.03956 D2 2.94403 0.00047 0.00000 0.05492 0.05258 2.99661 D3 -2.98994 0.00044 0.00000 0.12464 0.12570 -2.86425 D4 -0.02581 0.00081 0.00000 0.11762 0.11862 0.09281 D5 1.05743 -0.00022 0.00000 -0.01363 -0.01416 1.04327 D6 -0.61172 0.00037 0.00000 0.02797 0.02883 -0.58289 D7 2.94463 0.00037 0.00000 0.04971 0.05040 2.99503 D8 -1.90718 -0.00025 0.00000 0.03332 0.03080 -1.87638 D9 2.70685 0.00034 0.00000 0.07492 0.07379 2.78064 D10 -0.01999 0.00034 0.00000 0.09666 0.09536 0.07537 D11 -1.02207 -0.00067 0.00000 -0.01877 -0.01823 -1.04030 D12 0.60287 0.00042 0.00000 0.02589 0.02597 0.62884 D13 -2.94794 -0.00013 0.00000 0.03385 0.03470 -2.91324 D14 1.94191 -0.00054 0.00000 -0.03840 -0.03876 1.90315 D15 -2.71634 0.00056 0.00000 0.00626 0.00544 -2.71089 D16 0.01604 0.00000 0.00000 0.01422 0.01417 0.03021 D17 0.00629 0.00000 0.00000 0.14956 0.14936 0.15565 D18 2.70378 -0.00012 0.00000 0.09753 0.09842 2.80220 D19 -1.77911 -0.00003 0.00000 0.13092 0.13126 -1.64785 D20 -2.68255 -0.00021 0.00000 0.08521 0.08408 -2.59847 D21 0.01494 -0.00032 0.00000 0.03318 0.03314 0.04808 D22 1.81523 -0.00024 0.00000 0.06658 0.06598 1.88121 D23 1.79199 0.00009 0.00000 0.16915 0.16870 1.96069 D24 -1.79371 -0.00003 0.00000 0.11712 0.11776 -1.67595 D25 0.00658 0.00006 0.00000 0.15051 0.15060 0.15718 D26 3.02564 0.00025 0.00000 -0.09464 -0.09550 2.93014 D27 0.91140 0.00004 0.00000 -0.09627 -0.09659 0.81481 D28 -1.09242 -0.00013 0.00000 -0.10750 -0.10744 -1.19986 D29 -1.24475 0.00011 0.00000 -0.09675 -0.09708 -1.34183 D30 2.92421 -0.00010 0.00000 -0.09837 -0.09817 2.82603 D31 0.92038 -0.00027 0.00000 -0.10960 -0.10902 0.81136 D32 0.89362 0.00021 0.00000 -0.12108 -0.12191 0.77171 D33 -1.22062 0.00000 0.00000 -0.12270 -0.12300 -1.34362 D34 3.05874 -0.00016 0.00000 -0.13393 -0.13385 2.92490 D35 -0.91134 0.00020 0.00000 -0.11904 -0.11809 -1.02942 D36 1.21607 -0.00012 0.00000 -0.14904 -0.14862 1.06745 D37 -3.05825 -0.00002 0.00000 -0.16084 -0.16096 3.06398 D38 -3.04618 0.00027 0.00000 -0.12757 -0.12639 3.11061 D39 -0.91877 -0.00005 0.00000 -0.15756 -0.15693 -1.07570 D40 1.09009 0.00005 0.00000 -0.16937 -0.16926 0.92083 D41 1.22853 0.00008 0.00000 -0.14711 -0.14718 1.08136 D42 -2.92724 -0.00023 0.00000 -0.17710 -0.17771 -3.10495 D43 -0.91838 -0.00013 0.00000 -0.18891 -0.19004 -1.10842 Item Value Threshold Converged? Maximum Force 0.001916 0.000015 NO RMS Force 0.000480 0.000010 NO Maximum Displacement 0.299914 0.000060 NO RMS Displacement 0.094922 0.000040 NO Predicted change in Energy=-1.356566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252291 -0.043906 0.594264 2 6 0 -0.771029 1.251402 0.614223 3 1 0 -0.812110 -0.908773 0.984295 4 1 0 -1.763246 1.350533 1.083412 5 6 0 1.529508 2.108214 1.794285 6 1 0 2.148124 2.852569 1.277788 7 1 0 0.799705 2.519071 2.505118 8 6 0 1.936123 0.782467 1.899619 9 1 0 2.952418 0.487135 1.594583 10 1 0 1.467219 0.163928 2.682294 11 6 0 -0.002955 2.337601 0.282205 12 1 0 0.755880 2.268654 -0.513385 13 1 0 -0.348378 3.355163 0.503422 14 6 0 1.089459 -0.272725 0.343241 15 1 0 1.642135 0.385859 -0.343648 16 1 0 1.527985 -1.274419 0.460758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395461 0.000000 3 H 1.101597 2.192031 0.000000 4 H 2.113460 1.102025 2.453355 0.000000 5 C 3.040803 2.723810 3.904032 3.452774 0.000000 6 H 3.823450 3.394924 4.795500 4.194366 1.097050 7 H 3.365548 2.765804 4.081784 3.155225 1.098499 8 C 2.678806 3.033284 3.354235 3.830695 1.390697 9 H 3.398941 3.925464 4.061118 4.821228 2.166207 10 H 2.712892 3.235626 3.037965 3.794781 2.138385 11 C 2.414773 1.371132 3.418568 2.171373 2.165051 12 H 2.755219 2.153544 3.846775 3.120690 2.439176 13 H 3.401640 2.148655 4.315951 2.521265 2.597626 14 C 1.384075 2.420292 2.105106 3.364631 2.822772 15 H 2.157134 2.736794 3.076170 3.816243 2.747717 16 H 2.168264 3.418888 2.425661 4.255617 3.636001 6 7 8 9 10 6 H 0.000000 7 H 1.853590 0.000000 8 C 2.171852 2.161913 0.000000 9 H 2.518437 3.097097 1.101419 0.000000 10 H 3.108868 2.454315 1.102289 1.869062 0.000000 11 C 2.425596 2.370345 2.965551 3.725693 3.556220 12 H 2.342562 3.029190 3.069904 3.527338 3.892074 13 H 2.661722 2.454370 3.713095 4.506825 4.269410 14 C 3.429520 3.542851 2.062178 2.369358 2.409261 15 H 2.994952 3.657287 2.296949 2.341760 3.039108 16 H 4.252545 4.370396 2.543162 2.533306 2.647217 11 12 13 14 15 11 C 0.000000 12 H 1.101611 0.000000 13 H 1.097126 1.853048 0.000000 14 C 2.830353 2.702534 3.905714 0.000000 15 H 2.628176 2.087864 3.673750 1.100454 0.000000 16 H 3.927130 3.754792 4.995557 1.099776 1.848410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991193 1.033318 0.250548 2 6 0 1.398956 -0.299579 0.317093 3 1 0 1.338274 1.792168 0.969712 4 1 0 2.061128 -0.544271 1.163328 5 6 0 -1.213947 -1.059812 0.199093 6 1 0 -1.551119 -1.679770 -0.640839 7 1 0 -0.906157 -1.614828 1.095710 8 6 0 -1.578657 0.278575 0.297815 9 1 0 -2.330950 0.701356 -0.386608 10 1 0 -1.500814 0.758662 1.287006 11 6 0 0.832909 -1.264031 -0.476272 12 1 0 0.526740 -1.035033 -1.509407 13 1 0 1.003774 -2.328112 -0.270790 14 6 0 -0.077067 1.415237 -0.542308 15 1 0 -0.274597 0.892835 -1.490505 16 1 0 -0.486608 2.434743 -0.493413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3940686 3.8741170 2.4668254 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3766230023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990540 0.008682 0.002076 -0.136935 Ang= 15.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.114153173217 A.U. after 16 cycles NFock= 15 Conv=0.20D-09 -V/T= 1.0053 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 0.007711583 -0.008454791 0.002699618 2 6 -0.009209727 -0.014632320 0.004987817 3 1 -0.007419433 0.004118639 -0.000258898 4 1 -0.001024939 0.005559579 -0.001109158 5 6 -0.001489668 -0.004560862 -0.002523753 6 1 0.001981972 -0.000465003 0.000118059 7 1 0.000383130 -0.000255924 0.001329855 8 6 -0.003999122 0.008167689 0.002165902 9 1 -0.001519252 0.000037005 -0.000563523 10 1 0.002475745 -0.001295369 -0.000593168 11 6 0.006387774 0.006672005 -0.001309501 12 1 0.001369952 0.000522168 0.002298324 13 1 -0.000836097 0.000930681 -0.000440207 14 6 0.005660521 0.004409690 -0.003828751 15 1 0.001128419 -0.001209939 -0.004269532 16 1 -0.001600856 0.000456752 0.001296916 ------------------------------------------------------------------- Cartesian Forces: Max 0.014632320 RMS 0.004303126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009850257 RMS 0.002356060 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09195 -0.00415 0.00888 0.01041 0.01207 Eigenvalues --- 0.01286 0.01473 0.01695 0.02225 0.02348 Eigenvalues --- 0.02791 0.03122 0.03224 0.03829 0.04213 Eigenvalues --- 0.04601 0.04758 0.05269 0.05343 0.05476 Eigenvalues --- 0.05731 0.06008 0.06280 0.06954 0.08464 Eigenvalues --- 0.09815 0.13584 0.16121 0.26221 0.30696 Eigenvalues --- 0.30802 0.32083 0.32141 0.33748 0.33912 Eigenvalues --- 0.38613 0.38786 0.41483 0.41746 0.49543 Eigenvalues --- 0.54674 0.58431 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D6 1 -0.58966 -0.54093 -0.20163 0.19704 -0.16471 R8 D12 R1 D9 R5 1 0.15790 0.15053 -0.14563 -0.13394 0.12556 RFO step: Lambda0=3.042807366D-05 Lambda=-6.73094079D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06268648 RMS(Int)= 0.00237015 Iteration 2 RMS(Cart)= 0.00327137 RMS(Int)= 0.00098488 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00098487 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63704 0.00106 0.00000 0.01395 0.01383 2.65087 R2 2.08172 0.00045 0.00000 -0.00090 -0.00090 2.08082 R3 2.61552 0.00447 0.00000 0.00040 0.00094 2.61646 R4 2.08253 0.00095 0.00000 0.00184 0.00184 2.08437 R5 2.59106 0.00985 0.00000 0.03470 0.03401 2.62508 R6 2.07312 0.00075 0.00000 0.00578 0.00578 2.07891 R7 2.07586 0.00051 0.00000 0.00166 0.00166 2.07752 R8 2.62804 -0.00590 0.00000 -0.03170 -0.03140 2.59664 R9 4.09135 -0.00240 0.00000 -0.06653 -0.06631 4.02504 R10 2.08138 -0.00126 0.00000 -0.00091 -0.00091 2.08047 R11 2.08302 -0.00075 0.00000 -0.00441 -0.00441 2.07861 R12 3.89695 0.00188 0.00000 0.12257 0.12233 4.01928 R13 2.08174 -0.00075 0.00000 -0.00449 -0.00449 2.07725 R14 2.07327 0.00104 0.00000 0.00298 0.00298 2.07625 R15 2.07956 0.00251 0.00000 0.00377 0.00377 2.08333 R16 2.07828 -0.00092 0.00000 -0.00163 -0.00163 2.07664 A1 2.13505 -0.00800 0.00000 -0.09917 -0.10067 2.03438 A2 2.11346 -0.00157 0.00000 -0.01587 -0.01442 2.09904 A3 2.01204 0.00979 0.00000 0.12167 0.12113 2.13317 A4 2.00896 0.00659 0.00000 0.08218 0.08181 2.09078 A5 2.12191 -0.00141 0.00000 -0.00835 -0.00777 2.11414 A6 2.13672 -0.00523 0.00000 -0.07410 -0.07446 2.06226 A7 2.01032 0.00075 0.00000 0.01746 0.01624 2.02657 A8 2.11485 -0.00119 0.00000 -0.02987 -0.02957 2.08528 A9 1.56923 0.00065 0.00000 0.05299 0.05290 1.62213 A10 2.09646 0.00003 0.00000 0.00346 0.00412 2.10057 A11 1.51282 0.00119 0.00000 0.02385 0.02506 1.53788 A12 1.93998 -0.00047 0.00000 -0.04439 -0.04626 1.89372 A13 2.09951 -0.00087 0.00000 0.00575 0.00534 2.10486 A14 2.05368 0.00152 0.00000 0.04192 0.04273 2.09641 A15 1.88660 0.00266 0.00000 0.03103 0.02770 1.91430 A16 2.02494 -0.00070 0.00000 -0.02797 -0.02939 1.99555 A17 1.60342 -0.00138 0.00000 -0.06595 -0.06414 1.53927 A18 1.64497 -0.00146 0.00000 -0.01346 -0.01375 1.63122 A19 1.71474 0.00077 0.00000 0.05524 0.05327 1.76802 A20 2.10734 0.00112 0.00000 0.04156 0.04238 2.14973 A21 2.10546 -0.00076 0.00000 -0.02911 -0.02893 2.07653 A22 1.58098 -0.00245 0.00000 -0.03898 -0.03982 1.54117 A23 1.75208 0.00089 0.00000 -0.02106 -0.01938 1.73271 A24 2.00484 -0.00006 0.00000 -0.01084 -0.01157 1.99327 A25 1.74826 -0.00114 0.00000 -0.05730 -0.05798 1.69029 A26 2.09570 0.00102 0.00000 0.00407 0.00566 2.10136 A27 2.11501 -0.00132 0.00000 -0.00862 -0.00922 2.10579 A28 1.52945 0.00232 0.00000 0.04087 0.03974 1.56919 A29 1.79435 0.00047 0.00000 0.02670 0.02776 1.82212 A30 1.99493 -0.00022 0.00000 0.00307 0.00221 1.99714 D1 0.03956 0.00039 0.00000 0.02317 0.02160 0.06116 D2 2.99661 -0.00045 0.00000 0.01400 0.01129 3.00790 D3 -2.86425 -0.00203 0.00000 -0.02732 -0.02574 -2.88999 D4 0.09281 -0.00287 0.00000 -0.03648 -0.03605 0.05676 D5 1.04327 0.00007 0.00000 0.00254 0.00052 1.04380 D6 -0.58289 -0.00219 0.00000 -0.01253 -0.01273 -0.59562 D7 2.99503 -0.00074 0.00000 -0.00937 -0.00969 2.98533 D8 -1.87638 0.00000 0.00000 -0.01733 -0.01991 -1.89629 D9 2.78064 -0.00226 0.00000 -0.03240 -0.03317 2.74748 D10 0.07537 -0.00081 0.00000 -0.02925 -0.03013 0.04524 D11 -1.04030 0.00087 0.00000 -0.00428 -0.00349 -1.04379 D12 0.62884 -0.00133 0.00000 -0.00803 -0.00717 0.62167 D13 -2.91324 -0.00046 0.00000 -0.00577 -0.00454 -2.91778 D14 1.90315 0.00125 0.00000 0.00304 0.00290 1.90605 D15 -2.71089 -0.00094 0.00000 -0.00070 -0.00079 -2.71168 D16 0.03021 -0.00008 0.00000 0.00155 0.00185 0.03206 D17 0.15565 -0.00064 0.00000 0.03619 0.03584 0.19149 D18 2.80220 -0.00092 0.00000 0.07183 0.07190 2.87410 D19 -1.64785 -0.00030 0.00000 0.09497 0.09504 -1.55282 D20 -2.59847 0.00042 0.00000 0.05938 0.05879 -2.53968 D21 0.04808 0.00014 0.00000 0.09502 0.09485 0.14292 D22 1.88121 0.00076 0.00000 0.11816 0.11799 1.99920 D23 1.96069 -0.00078 0.00000 0.05656 0.05563 2.01632 D24 -1.67595 -0.00106 0.00000 0.09220 0.09169 -1.58426 D25 0.15718 -0.00045 0.00000 0.11534 0.11483 0.27201 D26 2.93014 -0.00010 0.00000 -0.11000 -0.11050 2.81964 D27 0.81481 -0.00089 0.00000 -0.15085 -0.15105 0.66376 D28 -1.19986 -0.00040 0.00000 -0.12961 -0.13050 -1.33036 D29 -1.34183 0.00057 0.00000 -0.09663 -0.09612 -1.43795 D30 2.82603 -0.00021 0.00000 -0.13749 -0.13667 2.68936 D31 0.81136 0.00027 0.00000 -0.11625 -0.11612 0.69524 D32 0.77171 0.00103 0.00000 -0.09029 -0.08949 0.68222 D33 -1.34362 0.00025 0.00000 -0.13115 -0.13004 -1.47365 D34 2.92490 0.00073 0.00000 -0.10990 -0.10949 2.81541 D35 -1.02942 -0.00189 0.00000 -0.11669 -0.11809 -1.14751 D36 1.06745 -0.00049 0.00000 -0.10828 -0.10961 0.95784 D37 3.06398 -0.00015 0.00000 -0.09415 -0.09467 2.96931 D38 3.11061 -0.00104 0.00000 -0.10362 -0.10387 3.00674 D39 -1.07570 0.00035 0.00000 -0.09522 -0.09539 -1.17109 D40 0.92083 0.00069 0.00000 -0.08108 -0.08045 0.84038 D41 1.08136 -0.00010 0.00000 -0.06799 -0.06912 1.01223 D42 -3.10495 0.00130 0.00000 -0.05958 -0.06064 3.11759 D43 -1.10842 0.00163 0.00000 -0.04545 -0.04570 -1.15413 Item Value Threshold Converged? Maximum Force 0.009850 0.000015 NO RMS Force 0.002356 0.000010 NO Maximum Displacement 0.225601 0.000060 NO RMS Displacement 0.062390 0.000040 NO Predicted change in Energy=-4.352514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227720 -0.104503 0.585946 2 6 0 -0.768202 1.189170 0.631557 3 1 0 -0.863887 -0.917678 0.968705 4 1 0 -1.757973 1.353762 1.089670 5 6 0 1.549616 2.154669 1.781105 6 1 0 2.219494 2.824024 1.221221 7 1 0 0.869953 2.638454 2.497094 8 6 0 1.885587 0.830479 1.928569 9 1 0 2.889990 0.473174 1.653665 10 1 0 1.374668 0.211965 2.681097 11 6 0 0.004327 2.301568 0.322601 12 1 0 0.781997 2.296773 -0.454266 13 1 0 -0.378701 3.301078 0.570431 14 6 0 1.112990 -0.290806 0.294689 15 1 0 1.629707 0.382196 -0.409206 16 1 0 1.576700 -1.281552 0.399597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402780 0.000000 3 H 1.101121 2.135798 0.000000 4 H 2.173005 1.102999 2.444067 0.000000 5 C 3.113067 2.761508 3.990527 3.472705 0.000000 6 H 3.868940 3.456410 4.855032 4.242548 1.100110 7 H 3.518691 2.874752 4.241255 3.246116 1.099376 8 C 2.672619 2.975482 3.396615 3.775328 1.374082 9 H 3.345721 3.865193 4.061432 4.764146 2.154128 10 H 2.656588 3.122088 3.036364 3.694561 2.148184 11 C 2.431537 1.389130 3.396290 2.142996 2.129960 12 H 2.804941 2.192923 3.881556 3.118406 2.367767 13 H 3.408961 2.148394 4.265199 2.442138 2.549194 14 C 1.384574 2.417167 2.180667 3.402798 2.894897 15 H 2.162692 2.735756 3.131505 3.829745 2.818783 16 H 2.162430 3.414212 2.532342 4.305941 3.703636 6 7 8 9 10 6 H 0.000000 7 H 1.866426 0.000000 8 C 2.141508 2.150233 0.000000 9 H 2.482553 3.079019 1.100938 0.000000 10 H 3.109312 2.485245 1.099953 1.849337 0.000000 11 C 2.446925 2.364576 2.877911 3.666307 3.436099 12 H 2.269724 2.972374 3.007629 3.494642 3.811586 13 H 2.720611 2.389610 3.615991 4.455870 4.131807 14 C 3.432926 3.672903 2.126911 2.363939 2.452794 15 H 2.994773 3.756927 2.394081 2.419096 3.105478 16 H 4.236037 4.501714 2.625613 2.525169 2.734347 11 12 13 14 15 11 C 0.000000 12 H 1.099234 0.000000 13 H 1.098704 1.845496 0.000000 14 C 2.819631 2.714048 3.899078 0.000000 15 H 2.619425 2.094337 3.676039 1.102450 0.000000 16 H 3.913698 3.763648 4.985306 1.098913 1.850684 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 1.389335 0.449708 0.254813 2 6 0 1.084128 -0.918021 0.317704 3 1 0 2.097600 0.831220 1.006661 4 1 0 1.503475 -1.536370 1.129123 5 6 0 -1.615338 -0.358677 0.156639 6 1 0 -2.192196 -0.621029 -0.742610 7 1 0 -1.703659 -1.049916 1.006943 8 6 0 -1.234725 0.946034 0.359034 9 1 0 -1.647713 1.753529 -0.265032 10 1 0 -0.886877 1.272025 1.350310 11 6 0 0.087874 -1.468898 -0.478346 12 1 0 -0.116417 -1.132757 -1.504792 13 1 0 -0.269793 -2.483928 -0.257128 14 6 0 0.652060 1.292519 -0.559521 15 1 0 0.249453 0.929323 -1.519413 16 1 0 0.786122 2.381910 -0.505999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3933936 3.8292921 2.4649350 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1869411935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967588 -0.010282 -0.002069 0.252317 Ang= -29.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.113755880337 A.U. after 15 cycles NFock= 14 Conv=0.35D-09 -V/T= 1.0053 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 -0.000044012 0.006922558 0.001249329 2 6 0.009173898 0.008475041 -0.003490539 3 1 0.003350037 -0.002616270 -0.000650171 4 1 0.000541351 -0.002903578 -0.001171878 5 6 -0.002503821 0.003305702 -0.000996446 6 1 -0.000456900 0.001301088 0.001238278 7 1 -0.000396433 0.000480910 -0.000511878 8 6 0.006994085 -0.007939140 0.003744549 9 1 -0.000459906 -0.000037647 -0.002247449 10 1 -0.000233871 0.000044467 0.000303350 11 6 -0.006894734 -0.004500657 0.002883201 12 1 -0.000530692 -0.002677915 -0.000054263 13 1 -0.000955332 0.001107107 -0.001354256 14 6 -0.007992437 -0.001437434 -0.002844959 15 1 0.000807696 -0.000387348 0.001745978 16 1 -0.000398930 0.000863114 0.002157153 ------------------------------------------------------------------- Cartesian Forces: Max 0.009173898 RMS 0.003448673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009749907 RMS 0.001921311 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09198 -0.00257 0.00920 0.01019 0.01228 Eigenvalues --- 0.01440 0.01471 0.01665 0.02255 0.02361 Eigenvalues --- 0.02796 0.03107 0.03241 0.03955 0.04238 Eigenvalues --- 0.04607 0.04731 0.05274 0.05331 0.05482 Eigenvalues --- 0.05919 0.06077 0.06350 0.07336 0.09357 Eigenvalues --- 0.09736 0.13581 0.16169 0.26191 0.30696 Eigenvalues --- 0.30802 0.32079 0.32140 0.33737 0.33917 Eigenvalues --- 0.38614 0.38792 0.41522 0.41756 0.49424 Eigenvalues --- 0.55851 0.58421 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D6 1 0.58501 0.54626 0.20758 -0.19274 0.16495 R8 D12 R1 D9 R5 1 -0.15919 -0.15125 0.14594 0.13012 -0.12735 RFO step: Lambda0=5.777306264D-05 Lambda=-3.01003237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08533168 RMS(Int)= 0.00390560 Iteration 2 RMS(Cart)= 0.00491810 RMS(Int)= 0.00128478 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00128477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65087 -0.00247 0.00000 -0.00670 -0.00606 2.64481 R2 2.08082 -0.00023 0.00000 0.00043 0.00043 2.08125 R3 2.61646 -0.00614 0.00000 -0.00363 -0.00284 2.61363 R4 2.08437 -0.00141 0.00000 -0.00157 -0.00157 2.08279 R5 2.62508 -0.00975 0.00000 -0.00876 -0.00890 2.61618 R6 2.07891 -0.00012 0.00000 -0.00067 -0.00067 2.07824 R7 2.07752 0.00012 0.00000 0.00018 0.00018 2.07770 R8 2.59664 0.00711 0.00000 0.01253 0.01194 2.60858 R9 4.02504 0.00237 0.00000 0.00308 0.00293 4.02798 R10 2.08047 0.00015 0.00000 -0.00081 -0.00081 2.07966 R11 2.07861 0.00029 0.00000 0.00048 0.00048 2.07909 R12 4.01928 -0.00060 0.00000 -0.02444 -0.02475 3.99453 R13 2.07725 -0.00033 0.00000 0.00175 0.00175 2.07900 R14 2.07625 0.00103 0.00000 -0.00035 -0.00035 2.07590 R15 2.08333 -0.00097 0.00000 -0.00104 -0.00104 2.08229 R16 2.07664 -0.00074 0.00000 0.00044 0.00044 2.07709 A1 2.03438 0.00381 0.00000 0.01711 0.01682 2.05120 A2 2.09904 0.00147 0.00000 0.00995 0.01008 2.10912 A3 2.13317 -0.00514 0.00000 -0.02455 -0.02465 2.10852 A4 2.09078 -0.00338 0.00000 -0.01185 -0.01170 2.07907 A5 2.11414 0.00147 0.00000 0.00327 0.00254 2.11668 A6 2.06226 0.00209 0.00000 0.01094 0.01128 2.07354 A7 2.02657 -0.00074 0.00000 -0.00659 -0.00665 2.01991 A8 2.08528 0.00066 0.00000 0.00901 0.00979 2.09507 A9 1.62213 -0.00027 0.00000 -0.03593 -0.03411 1.58802 A10 2.10057 0.00010 0.00000 -0.00703 -0.00728 2.09329 A11 1.53788 -0.00024 0.00000 0.01989 0.02275 1.56063 A12 1.89372 0.00028 0.00000 0.02517 0.01948 1.91319 A13 2.10486 0.00130 0.00000 -0.00613 -0.00643 2.09842 A14 2.09641 -0.00083 0.00000 -0.00702 -0.00610 2.09031 A15 1.91430 -0.00336 0.00000 0.01264 0.00675 1.92106 A16 1.99555 0.00021 0.00000 0.01107 0.01103 2.00658 A17 1.53927 0.00057 0.00000 0.02499 0.02797 1.56725 A18 1.63122 0.00156 0.00000 -0.03101 -0.02916 1.60206 A19 1.76802 -0.00008 0.00000 -0.02763 -0.03017 1.73785 A20 2.14973 -0.00190 0.00000 -0.02349 -0.02362 2.12611 A21 2.07653 0.00074 0.00000 0.01292 0.01360 2.09012 A22 1.54117 0.00008 0.00000 0.00982 0.00941 1.55058 A23 1.73271 0.00112 0.00000 0.02396 0.02585 1.75856 A24 1.99327 0.00072 0.00000 0.00873 0.00843 2.00170 A25 1.69029 0.00095 0.00000 0.03294 0.03026 1.72055 A26 2.10136 -0.00017 0.00000 0.00672 0.00719 2.10855 A27 2.10579 0.00056 0.00000 -0.00602 -0.00575 2.10004 A28 1.56919 -0.00036 0.00000 -0.00932 -0.00962 1.55957 A29 1.82212 -0.00223 0.00000 -0.02974 -0.02760 1.79452 A30 1.99714 0.00026 0.00000 0.00145 0.00105 1.99820 D1 0.06116 -0.00063 0.00000 -0.03521 -0.03513 0.02603 D2 3.00790 0.00063 0.00000 -0.01983 -0.02082 2.98709 D3 -2.88999 -0.00087 0.00000 -0.04669 -0.04578 -2.93577 D4 0.05676 0.00039 0.00000 -0.03130 -0.03147 0.02528 D5 1.04380 0.00189 0.00000 0.00632 0.00397 1.04777 D6 -0.59562 0.00177 0.00000 -0.00350 -0.00426 -0.59987 D7 2.98533 0.00002 0.00000 -0.00955 -0.01114 2.97419 D8 -1.89629 0.00059 0.00000 -0.01075 -0.01183 -1.90812 D9 2.74748 0.00047 0.00000 -0.02056 -0.02005 2.72742 D10 0.04524 -0.00128 0.00000 -0.02662 -0.02694 0.01831 D11 -1.04379 0.00017 0.00000 -0.00435 -0.00250 -1.04629 D12 0.62167 -0.00028 0.00000 -0.01718 -0.01658 0.60508 D13 -2.91778 -0.00142 0.00000 -0.02041 -0.01918 -2.93696 D14 1.90605 0.00082 0.00000 0.00833 0.00927 1.91532 D15 -2.71168 0.00037 0.00000 -0.00450 -0.00481 -2.71649 D16 0.03206 -0.00077 0.00000 -0.00773 -0.00741 0.02465 D17 0.19149 -0.00134 0.00000 -0.11748 -0.11758 0.07391 D18 2.87410 0.00041 0.00000 -0.11985 -0.11851 2.75558 D19 -1.55282 -0.00043 0.00000 -0.15430 -0.15412 -1.70694 D20 -2.53968 -0.00124 0.00000 -0.10325 -0.10474 -2.64443 D21 0.14292 0.00052 0.00000 -0.10562 -0.10568 0.03725 D22 1.99920 -0.00033 0.00000 -0.14007 -0.14129 1.85791 D23 2.01632 -0.00117 0.00000 -0.14106 -0.14239 1.87393 D24 -1.58426 0.00059 0.00000 -0.14343 -0.14332 -1.72758 D25 0.27201 -0.00025 0.00000 -0.17788 -0.17893 0.09309 D26 2.81964 -0.00044 0.00000 0.14919 0.14901 2.96865 D27 0.66376 0.00150 0.00000 0.17377 0.17390 0.83766 D28 -1.33036 0.00071 0.00000 0.16231 0.16223 -1.16813 D29 -1.43795 -0.00119 0.00000 0.14383 0.14323 -1.29472 D30 2.68936 0.00075 0.00000 0.16841 0.16812 2.85748 D31 0.69524 -0.00004 0.00000 0.15694 0.15645 0.85169 D32 0.68222 -0.00112 0.00000 0.14791 0.14798 0.83021 D33 -1.47365 0.00081 0.00000 0.17249 0.17287 -1.30078 D34 2.81541 0.00002 0.00000 0.16102 0.16120 2.97661 D35 -1.14751 0.00181 0.00000 0.15873 0.15823 -0.98929 D36 0.95784 0.00165 0.00000 0.16651 0.16624 1.12408 D37 2.96931 0.00155 0.00000 0.16183 0.16185 3.13116 D38 3.00674 0.00080 0.00000 0.15294 0.15217 -3.12427 D39 -1.17109 0.00064 0.00000 0.16072 0.16018 -1.01091 D40 0.84038 0.00055 0.00000 0.15604 0.15579 0.99618 D41 1.01223 0.00057 0.00000 0.14032 0.13999 1.15223 D42 3.11759 0.00041 0.00000 0.14809 0.14801 -3.01759 D43 -1.15413 0.00031 0.00000 0.14342 0.14362 -1.01051 Item Value Threshold Converged? Maximum Force 0.009750 0.000015 NO RMS Force 0.001921 0.000010 NO Maximum Displacement 0.310155 0.000060 NO RMS Displacement 0.084925 0.000040 NO Predicted change in Energy=-2.375073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248078 -0.074619 0.611196 2 6 0 -0.766342 1.225461 0.610618 3 1 0 -0.886576 -0.876892 1.013249 4 1 0 -1.770362 1.402846 1.029249 5 6 0 1.502234 2.133742 1.823008 6 1 0 2.122945 2.903388 1.341526 7 1 0 0.770859 2.500844 2.557289 8 6 0 1.945819 0.828081 1.886103 9 1 0 2.949305 0.565435 1.518465 10 1 0 1.538795 0.149256 2.650294 11 6 0 0.026983 2.315327 0.295262 12 1 0 0.828664 2.251326 -0.455448 13 1 0 -0.342321 3.332057 0.486631 14 6 0 1.084857 -0.306750 0.324340 15 1 0 1.621512 0.317342 -0.408255 16 1 0 1.520253 -1.304072 0.478950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399573 0.000000 3 H 1.101349 2.143935 0.000000 4 H 2.162179 1.102167 2.445106 0.000000 5 C 3.067399 2.727875 3.927600 3.445888 0.000000 6 H 3.876036 3.420182 4.843088 4.184134 1.099755 7 H 3.385044 2.789107 4.066971 3.162010 1.099473 8 C 2.693221 3.023341 3.419250 3.856754 1.380399 9 H 3.384681 3.881476 4.129108 4.818282 2.155540 10 H 2.720470 3.260699 3.100858 3.892274 2.150332 11 C 2.426379 1.384421 3.397111 2.145182 2.131513 12 H 2.776170 2.175532 3.858092 3.111138 2.378841 13 H 3.410254 2.152420 4.276540 2.460810 2.573760 14 C 1.383072 2.420035 2.164765 3.401749 2.894169 15 H 2.165244 2.750388 3.120477 3.840514 2.879596 16 H 2.157785 3.412388 2.502156 4.296321 3.691258 6 7 8 9 10 6 H 0.000000 7 H 1.862326 0.000000 8 C 2.152867 2.151548 0.000000 9 H 2.486001 3.093637 1.100511 0.000000 10 H 3.104730 2.475549 1.100209 1.855743 0.000000 11 C 2.415273 2.388417 2.902518 3.619160 3.538873 12 H 2.308563 3.023605 2.959142 3.351966 3.816886 13 H 2.644265 2.493534 3.669333 4.421954 4.283720 14 C 3.523816 3.601006 2.113812 2.379665 2.413310 15 H 3.162404 3.779649 2.372785 2.353048 3.064281 16 H 4.337049 4.399826 2.589838 2.572515 2.612899 11 12 13 14 15 11 C 0.000000 12 H 1.100161 0.000000 13 H 1.098520 1.851134 0.000000 14 C 2.827585 2.686533 3.912045 0.000000 15 H 2.651303 2.090725 3.707555 1.101901 0.000000 16 H 3.919649 3.740622 4.996292 1.099147 1.851046 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 1.283331 0.657768 0.277480 2 6 0 1.223312 -0.740324 0.300736 3 1 0 1.901376 1.153472 1.042508 4 1 0 1.768053 -1.287587 1.087205 5 6 0 -1.501051 -0.627870 0.220098 6 1 0 -2.055545 -1.103535 -0.601936 7 1 0 -1.393077 -1.229481 1.134016 8 6 0 -1.408370 0.747837 0.285996 9 1 0 -1.945381 1.374852 -0.441737 10 1 0 -1.191570 1.235207 1.248248 11 6 0 0.334783 -1.435046 -0.502071 12 1 0 0.066958 -1.083927 -1.509712 13 1 0 0.168834 -2.507342 -0.330641 14 6 0 0.432595 1.390709 -0.529946 15 1 0 0.116903 1.006198 -1.513142 16 1 0 0.375852 2.483698 -0.428565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3716601 3.8542245 2.4569099 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1798920696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996350 0.002006 0.001212 -0.085327 Ang= 9.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111953845704 A.U. after 15 cycles NFock= 14 Conv=0.66D-09 -V/T= 1.0052 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 -0.000540406 0.003052384 0.000302412 2 6 0.003541932 0.003711880 -0.001554106 3 1 0.001503056 -0.001302683 -0.000153235 4 1 0.000049910 -0.001582354 -0.000222394 5 6 -0.001430982 0.000362291 -0.000627778 6 1 -0.000238535 0.000274017 0.000361304 7 1 0.000056110 0.000502405 -0.000084583 8 6 0.002565757 -0.001923817 0.001683102 9 1 -0.000297291 0.000030958 -0.000872713 10 1 0.000131945 -0.000116178 -0.000053887 11 6 -0.001945535 -0.002491552 0.001333324 12 1 -0.000051034 -0.000704172 0.000306800 13 1 -0.000316978 0.000382635 -0.000533942 14 6 -0.002975632 -0.000507378 -0.001684054 15 1 0.000213228 -0.000234543 0.000689056 16 1 -0.000265545 0.000546106 0.001110695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003711880 RMS 0.001362408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003738641 RMS 0.000741623 Search for a saddle point. Step number 21 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 11 12 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09261 0.00146 0.00868 0.00933 0.01198 Eigenvalues --- 0.01439 0.01494 0.01608 0.02262 0.02330 Eigenvalues --- 0.02801 0.03106 0.03224 0.03946 0.04212 Eigenvalues --- 0.04592 0.04757 0.05332 0.05359 0.05459 Eigenvalues --- 0.05925 0.06083 0.06356 0.07381 0.09760 Eigenvalues --- 0.09997 0.13589 0.16235 0.26262 0.30697 Eigenvalues --- 0.30802 0.32095 0.32143 0.33749 0.33920 Eigenvalues --- 0.38614 0.38795 0.41544 0.41769 0.49668 Eigenvalues --- 0.56432 0.58463 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D6 1 0.58162 0.54967 0.20672 -0.19391 0.16740 R8 D12 R1 D9 D15 1 -0.15790 -0.15175 0.14506 0.13125 -0.12355 RFO step: Lambda0=7.130498990D-06 Lambda=-6.74078228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03278515 RMS(Int)= 0.00065720 Iteration 2 RMS(Cart)= 0.00074539 RMS(Int)= 0.00013382 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64481 -0.00133 0.00000 -0.00158 -0.00157 2.64324 R2 2.08125 0.00002 0.00000 0.00199 0.00199 2.08324 R3 2.61363 -0.00238 0.00000 -0.00314 -0.00317 2.61046 R4 2.08279 -0.00038 0.00000 -0.00004 -0.00004 2.08276 R5 2.61618 -0.00374 0.00000 -0.00471 -0.00467 2.61151 R6 2.07824 -0.00010 0.00000 0.00195 0.00195 2.08018 R7 2.07770 0.00007 0.00000 0.00036 0.00036 2.07806 R8 2.60858 0.00183 0.00000 0.00093 0.00092 2.60950 R9 4.02798 0.00030 0.00000 -0.03134 -0.03130 3.99668 R10 2.07966 0.00001 0.00000 -0.00094 -0.00094 2.07872 R11 2.07909 -0.00001 0.00000 -0.00242 -0.00242 2.07667 R12 3.99453 0.00001 0.00000 0.02355 0.02350 4.01802 R13 2.07900 -0.00021 0.00000 0.00119 0.00119 2.08020 R14 2.07590 0.00037 0.00000 0.00158 0.00158 2.07748 R15 2.08229 -0.00049 0.00000 -0.00323 -0.00323 2.07906 R16 2.07709 -0.00044 0.00000 -0.00131 -0.00131 2.07577 A1 2.05120 0.00186 0.00000 0.02173 0.02173 2.07293 A2 2.10912 0.00041 0.00000 0.00595 0.00591 2.11503 A3 2.10852 -0.00223 0.00000 -0.02739 -0.02736 2.08115 A4 2.07907 -0.00162 0.00000 -0.02801 -0.02803 2.05104 A5 2.11668 0.00021 0.00000 -0.00498 -0.00496 2.11172 A6 2.07354 0.00145 0.00000 0.03278 0.03276 2.10630 A7 2.01991 -0.00033 0.00000 -0.01285 -0.01282 2.00709 A8 2.09507 0.00011 0.00000 -0.00626 -0.00628 2.08879 A9 1.58802 -0.00011 0.00000 -0.01239 -0.01217 1.57585 A10 2.09329 0.00021 0.00000 0.00943 0.00917 2.10247 A11 1.56063 -0.00006 0.00000 0.02658 0.02649 1.58712 A12 1.91319 0.00012 0.00000 0.00757 0.00706 1.92025 A13 2.09842 0.00043 0.00000 -0.00449 -0.00456 2.09386 A14 2.09031 -0.00011 0.00000 0.00894 0.00897 2.09927 A15 1.92106 -0.00146 0.00000 -0.00450 -0.00500 1.91606 A16 2.00658 -0.00001 0.00000 0.00362 0.00353 2.01011 A17 1.56725 0.00019 0.00000 -0.00771 -0.00757 1.55968 A18 1.60206 0.00066 0.00000 -0.00592 -0.00566 1.59640 A19 1.73785 0.00038 0.00000 0.01120 0.01092 1.74876 A20 2.12611 -0.00049 0.00000 -0.00776 -0.00768 2.11843 A21 2.09012 0.00015 0.00000 0.00476 0.00445 2.09457 A22 1.55058 -0.00030 0.00000 -0.01572 -0.01569 1.53489 A23 1.75856 0.00022 0.00000 0.02013 0.02016 1.77872 A24 2.00170 0.00020 0.00000 -0.00358 -0.00351 1.99819 A25 1.72055 0.00061 0.00000 0.00806 0.00768 1.72823 A26 2.10855 -0.00002 0.00000 0.01513 0.01507 2.12361 A27 2.10004 0.00008 0.00000 -0.01011 -0.01029 2.08974 A28 1.55957 -0.00022 0.00000 0.00261 0.00248 1.56205 A29 1.79452 -0.00103 0.00000 -0.03661 -0.03649 1.75803 A30 1.99820 0.00018 0.00000 0.00632 0.00617 2.00437 D1 0.02603 -0.00042 0.00000 -0.03719 -0.03722 -0.01119 D2 2.98709 0.00001 0.00000 -0.03524 -0.03534 2.95175 D3 -2.93577 -0.00044 0.00000 -0.03620 -0.03617 -2.97194 D4 0.02528 -0.00001 0.00000 -0.03425 -0.03429 -0.00901 D5 1.04777 0.00065 0.00000 0.00189 0.00161 1.04937 D6 -0.59987 0.00054 0.00000 -0.00910 -0.00921 -0.60908 D7 2.97419 -0.00016 0.00000 -0.04108 -0.04123 2.93296 D8 -1.90812 0.00020 0.00000 -0.00229 -0.00242 -1.91055 D9 2.72742 0.00009 0.00000 -0.01327 -0.01324 2.71418 D10 0.01831 -0.00061 0.00000 -0.04525 -0.04526 -0.02696 D11 -1.04629 0.00005 0.00000 0.01411 0.01434 -1.03195 D12 0.60508 -0.00018 0.00000 0.00072 0.00079 0.60587 D13 -2.93696 -0.00053 0.00000 -0.01934 -0.01921 -2.95616 D14 1.91532 0.00017 0.00000 0.00993 0.01002 1.92534 D15 -2.71649 -0.00005 0.00000 -0.00346 -0.00353 -2.72002 D16 0.02465 -0.00041 0.00000 -0.02352 -0.02353 0.00113 D17 0.07391 -0.00052 0.00000 -0.05789 -0.05789 0.01602 D18 2.75558 0.00023 0.00000 -0.03703 -0.03689 2.71869 D19 -1.70694 0.00001 0.00000 -0.04291 -0.04284 -1.74978 D20 -2.64443 -0.00043 0.00000 -0.02885 -0.02892 -2.67335 D21 0.03725 0.00032 0.00000 -0.00799 -0.00793 0.02932 D22 1.85791 0.00011 0.00000 -0.01387 -0.01387 1.84404 D23 1.87393 -0.00053 0.00000 -0.07150 -0.07159 1.80234 D24 -1.72758 0.00022 0.00000 -0.05064 -0.05060 -1.77817 D25 0.09309 0.00000 0.00000 -0.05652 -0.05654 0.03655 D26 2.96865 -0.00014 0.00000 0.03201 0.03199 3.00064 D27 0.83766 0.00038 0.00000 0.04191 0.04193 0.87959 D28 -1.16813 0.00023 0.00000 0.04738 0.04753 -1.12060 D29 -1.29472 -0.00047 0.00000 0.01958 0.01942 -1.27530 D30 2.85748 0.00005 0.00000 0.02948 0.02936 2.88684 D31 0.85169 -0.00010 0.00000 0.03495 0.03496 0.88665 D32 0.83021 -0.00024 0.00000 0.04233 0.04241 0.87262 D33 -1.30078 0.00028 0.00000 0.05223 0.05235 -1.24844 D34 2.97661 0.00013 0.00000 0.05770 0.05795 3.03456 D35 -0.98929 0.00049 0.00000 0.05388 0.05388 -0.93541 D36 1.12408 0.00048 0.00000 0.07030 0.07025 1.19433 D37 3.13116 0.00052 0.00000 0.07402 0.07397 -3.07805 D38 -3.12427 0.00027 0.00000 0.06310 0.06312 -3.06116 D39 -1.01091 0.00027 0.00000 0.07952 0.07949 -0.93142 D40 0.99618 0.00030 0.00000 0.08324 0.08321 1.07939 D41 1.15223 0.00027 0.00000 0.05980 0.05983 1.21205 D42 -3.01759 0.00026 0.00000 0.07621 0.07620 -2.94139 D43 -1.01051 0.00030 0.00000 0.07993 0.07992 -0.93059 Item Value Threshold Converged? Maximum Force 0.003739 0.000015 NO RMS Force 0.000742 0.000010 NO Maximum Displacement 0.124440 0.000060 NO RMS Displacement 0.032770 0.000040 NO Predicted change in Energy=-3.669939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261031 -0.061383 0.610447 2 6 0 -0.771962 1.240616 0.595394 3 1 0 -0.885683 -0.871772 1.020774 4 1 0 -1.790041 1.392675 0.989248 5 6 0 1.483877 2.128125 1.836829 6 1 0 2.090265 2.920993 1.372737 7 1 0 0.759553 2.476276 2.587432 8 6 0 1.963896 0.833909 1.874704 9 1 0 2.954391 0.602720 1.455776 10 1 0 1.604646 0.131852 2.640014 11 6 0 0.039811 2.320278 0.303605 12 1 0 0.860800 2.239636 -0.425242 13 1 0 -0.327524 3.343829 0.464812 14 6 0 1.066991 -0.311931 0.324370 15 1 0 1.619359 0.280700 -0.420008 16 1 0 1.491199 -1.303751 0.531585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398742 0.000000 3 H 1.102401 2.157791 0.000000 4 H 2.143746 1.102147 2.438560 0.000000 5 C 3.056577 2.723534 3.908982 3.460899 0.000000 6 H 3.873531 3.408851 4.833757 4.188030 1.100785 7 H 3.374874 2.800108 4.046065 3.198252 1.099663 8 C 2.711125 3.047452 3.429088 3.897217 1.380887 9 H 3.390362 3.877225 4.136366 4.832320 2.152783 10 H 2.763554 3.325371 3.135432 3.979774 2.155179 11 C 2.420117 1.381950 3.400007 2.163080 2.114952 12 H 2.761494 2.169251 3.849939 3.121713 2.348962 13 H 3.408974 2.153620 4.288581 2.494192 2.577118 14 C 1.381396 2.421901 2.147402 3.392694 2.900896 15 H 2.171342 2.769638 3.111154 3.853116 2.919700 16 H 2.149420 3.405844 2.464849 4.271616 3.671715 6 7 8 9 10 6 H 0.000000 7 H 1.855816 0.000000 8 C 2.150316 2.157728 0.000000 9 H 2.475479 3.099705 1.100014 0.000000 10 H 3.101794 2.492643 1.098929 1.856327 0.000000 11 C 2.389196 2.399631 2.894779 3.573832 3.563245 12 H 2.282226 3.023649 2.912497 3.255894 3.793660 13 H 2.617025 2.537696 3.679415 4.389380 4.333772 14 C 3.549360 3.604173 2.126246 2.383054 2.418310 15 H 3.225962 3.821585 2.385466 2.324774 3.063675 16 H 4.349124 4.364678 2.568463 2.574819 2.553292 11 12 13 14 15 11 C 0.000000 12 H 1.100793 0.000000 13 H 1.099354 1.850284 0.000000 14 C 2.825606 2.667382 3.915224 0.000000 15 H 2.679265 2.100683 3.735775 1.100192 0.000000 16 H 3.910510 3.724046 4.991214 1.098453 1.852685 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 1.279134 0.661063 0.282010 2 6 0 1.237825 -0.737059 0.287555 3 1 0 1.877711 1.177243 1.050483 4 1 0 1.821104 -1.260631 1.062401 5 6 0 -1.483745 -0.645588 0.239289 6 1 0 -2.036044 -1.154218 -0.565689 7 1 0 -1.375248 -1.225946 1.167013 8 6 0 -1.430963 0.734024 0.266343 9 1 0 -1.952118 1.319112 -0.505732 10 1 0 -1.252338 1.263245 1.212738 11 6 0 0.336859 -1.425492 -0.502447 12 1 0 0.045253 -1.053546 -1.496614 13 1 0 0.195175 -2.506429 -0.360741 14 6 0 0.429571 1.398540 -0.519629 15 1 0 0.123819 1.045579 -1.515800 16 1 0 0.340596 2.482662 -0.366782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3841333 3.8466114 2.4505013 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1718539134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000619 -0.000064 -0.005150 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111789286234 A.U. after 15 cycles NFock= 14 Conv=0.33D-09 -V/T= 1.0052 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 0.001216286 0.000160045 -0.000410294 2 6 0.000685654 -0.001881059 0.000531320 3 1 -0.000431245 0.000795000 -0.000137895 4 1 0.000552409 0.001842972 -0.000340700 5 6 0.000416725 0.001770236 0.000964794 6 1 0.000027916 0.000210380 0.000191008 7 1 -0.000405726 -0.000659987 -0.000204595 8 6 0.000752871 -0.000796230 -0.000380908 9 1 0.000273940 -0.000070721 -0.000149803 10 1 -0.000446637 -0.000173288 0.000060072 11 6 -0.002101112 0.000368575 -0.000716418 12 1 -0.000369417 -0.000438528 -0.000619483 13 1 0.000024857 -0.000281538 0.000333029 14 6 -0.000348005 -0.000703827 0.001117883 15 1 -0.000099697 0.000501605 0.000453375 16 1 0.000251181 -0.000643636 -0.000691384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101112 RMS 0.000743274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002286392 RMS 0.000484406 Search for a saddle point. Step number 22 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 11 12 14 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09186 -0.00006 0.00920 0.01125 0.01224 Eigenvalues --- 0.01456 0.01508 0.02061 0.02284 0.02438 Eigenvalues --- 0.02866 0.03202 0.03225 0.03862 0.04340 Eigenvalues --- 0.04609 0.04841 0.05307 0.05467 0.05627 Eigenvalues --- 0.05918 0.06046 0.06392 0.07695 0.09852 Eigenvalues --- 0.10749 0.13594 0.16282 0.26261 0.30697 Eigenvalues --- 0.30803 0.32108 0.32154 0.33758 0.33923 Eigenvalues --- 0.38631 0.38795 0.41561 0.41798 0.49716 Eigenvalues --- 0.57251 0.58626 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D6 1 0.57995 0.55268 0.20797 -0.19458 0.15977 R8 R1 D12 D9 D15 1 -0.15960 0.14712 -0.14677 0.13306 -0.12886 RFO step: Lambda0=2.808753885D-06 Lambda=-6.55880726D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08762655 RMS(Int)= 0.00427935 Iteration 2 RMS(Cart)= 0.00523417 RMS(Int)= 0.00142320 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00142320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00142320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64324 -0.00014 0.00000 0.00011 0.00114 2.64438 R2 2.08324 -0.00039 0.00000 -0.00167 -0.00167 2.08157 R3 2.61046 -0.00010 0.00000 -0.00003 0.00084 2.61130 R4 2.08276 -0.00038 0.00000 -0.00130 -0.00130 2.08146 R5 2.61151 -0.00141 0.00000 0.00057 0.00078 2.61229 R6 2.08018 0.00009 0.00000 -0.00157 -0.00157 2.07861 R7 2.07806 -0.00008 0.00000 -0.00060 -0.00060 2.07746 R8 2.60950 0.00144 0.00000 0.00715 0.00607 2.61557 R9 3.99668 0.00094 0.00000 -0.02970 -0.03007 3.96661 R10 2.07872 0.00032 0.00000 0.00097 0.00097 2.07970 R11 2.07667 0.00030 0.00000 0.00195 0.00195 2.07862 R12 4.01802 -0.00003 0.00000 0.02040 0.02008 4.03810 R13 2.08020 0.00017 0.00000 0.00244 0.00244 2.08264 R14 2.07748 -0.00022 0.00000 -0.00253 -0.00253 2.07494 R15 2.07906 -0.00009 0.00000 0.00044 0.00044 2.07950 R16 2.07577 0.00055 0.00000 0.00361 0.00361 2.07939 A1 2.07293 -0.00089 0.00000 -0.01928 -0.01914 2.05379 A2 2.11503 0.00028 0.00000 0.00544 0.00487 2.11990 A3 2.08115 0.00063 0.00000 0.01420 0.01449 2.09564 A4 2.05104 0.00153 0.00000 0.02421 0.02468 2.07572 A5 2.11172 0.00079 0.00000 0.00536 0.00412 2.11584 A6 2.10630 -0.00229 0.00000 -0.02997 -0.02932 2.07697 A7 2.00709 0.00013 0.00000 0.00979 0.00960 2.01669 A8 2.08879 0.00020 0.00000 0.00966 0.01027 2.09906 A9 1.57585 0.00016 0.00000 -0.01796 -0.01535 1.56049 A10 2.10247 -0.00027 0.00000 -0.01921 -0.01893 2.08354 A11 1.58712 -0.00006 0.00000 0.03349 0.03644 1.62357 A12 1.92025 -0.00020 0.00000 -0.01330 -0.01998 1.90027 A13 2.09386 0.00013 0.00000 -0.00453 -0.00460 2.08927 A14 2.09927 -0.00018 0.00000 0.00207 0.00268 2.10195 A15 1.91606 0.00013 0.00000 0.02360 0.01682 1.93288 A16 2.01011 0.00008 0.00000 0.00402 0.00411 2.01422 A17 1.55968 0.00008 0.00000 0.02651 0.02932 1.58899 A18 1.59640 -0.00029 0.00000 -0.05440 -0.05169 1.54471 A19 1.74876 -0.00058 0.00000 -0.03333 -0.03620 1.71256 A20 2.11843 -0.00025 0.00000 -0.00476 -0.00461 2.11382 A21 2.09457 0.00003 0.00000 0.00016 -0.00010 2.09447 A22 1.53489 0.00071 0.00000 0.06706 0.06741 1.60230 A23 1.77872 0.00001 0.00000 -0.03029 -0.02884 1.74988 A24 1.99819 0.00018 0.00000 0.00478 0.00514 2.00333 A25 1.72823 -0.00038 0.00000 0.01884 0.01562 1.74385 A26 2.12361 -0.00036 0.00000 -0.01057 -0.01047 2.11315 A27 2.08974 0.00039 0.00000 0.00785 0.00740 2.09714 A28 1.56205 -0.00015 0.00000 -0.05380 -0.05345 1.50860 A29 1.75803 0.00049 0.00000 0.03974 0.04121 1.79924 A30 2.00437 -0.00002 0.00000 -0.00013 0.00043 2.00479 D1 -0.01119 0.00055 0.00000 0.02188 0.02191 0.01072 D2 2.95175 0.00051 0.00000 0.01635 0.01560 2.96734 D3 -2.97194 0.00039 0.00000 0.01818 0.01907 -2.95287 D4 -0.00901 0.00035 0.00000 0.01264 0.01276 0.00375 D5 1.04937 -0.00003 0.00000 -0.04869 -0.05042 0.99895 D6 -0.60908 0.00047 0.00000 0.00589 0.00556 -0.60352 D7 2.93296 0.00045 0.00000 0.01421 0.01305 2.94601 D8 -1.91055 -0.00004 0.00000 -0.04901 -0.04989 -1.96043 D9 2.71418 0.00046 0.00000 0.00557 0.00609 2.72027 D10 -0.02696 0.00044 0.00000 0.01389 0.01358 -0.01338 D11 -1.03195 -0.00031 0.00000 -0.05121 -0.04943 -1.08138 D12 0.60587 0.00011 0.00000 0.00689 0.00716 0.61303 D13 -2.95616 0.00005 0.00000 0.00852 0.00956 -2.94660 D14 1.92534 0.00005 0.00000 -0.05126 -0.05023 1.87511 D15 -2.72002 0.00047 0.00000 0.00684 0.00636 -2.71366 D16 0.00113 0.00041 0.00000 0.00847 0.00876 0.00989 D17 0.01602 -0.00002 0.00000 -0.11924 -0.11928 -0.10326 D18 2.71869 0.00010 0.00000 -0.11418 -0.11254 2.60615 D19 -1.74978 -0.00027 0.00000 -0.16576 -0.16512 -1.91489 D20 -2.67335 -0.00021 0.00000 -0.12239 -0.12408 -2.79743 D21 0.02932 -0.00009 0.00000 -0.11733 -0.11734 -0.08802 D22 1.84404 -0.00046 0.00000 -0.16891 -0.16991 1.67413 D23 1.80234 0.00015 0.00000 -0.14577 -0.14675 1.65559 D24 -1.77817 0.00027 0.00000 -0.14071 -0.14002 -1.91819 D25 0.03655 -0.00010 0.00000 -0.19229 -0.19259 -0.15604 D26 3.00064 0.00012 0.00000 0.16673 0.16594 -3.11660 D27 0.87959 0.00028 0.00000 0.16118 0.16146 1.04105 D28 -1.12060 -0.00005 0.00000 0.14356 0.14426 -0.97634 D29 -1.27530 0.00025 0.00000 0.17659 0.17548 -1.09982 D30 2.88684 0.00041 0.00000 0.17104 0.17099 3.05783 D31 0.88665 0.00008 0.00000 0.15343 0.15379 1.04044 D32 0.87262 -0.00012 0.00000 0.16707 0.16552 1.03814 D33 -1.24844 0.00004 0.00000 0.16152 0.16104 -1.08740 D34 3.03456 -0.00030 0.00000 0.14390 0.14384 -3.10479 D35 -0.93541 0.00051 0.00000 0.17059 0.17113 -0.76428 D36 1.19433 0.00008 0.00000 0.15174 0.15214 1.34648 D37 -3.07805 0.00007 0.00000 0.14372 0.14346 -2.93459 D38 -3.06116 0.00030 0.00000 0.15951 0.15933 -2.90183 D39 -0.93142 -0.00013 0.00000 0.14066 0.14035 -0.79107 D40 1.07939 -0.00014 0.00000 0.13264 0.13166 1.21105 D41 1.21205 0.00022 0.00000 0.15486 0.15537 1.36742 D42 -2.94139 -0.00021 0.00000 0.13601 0.13639 -2.80501 D43 -0.93059 -0.00022 0.00000 0.12799 0.12770 -0.80289 Item Value Threshold Converged? Maximum Force 0.002286 0.000015 NO RMS Force 0.000484 0.000010 NO Maximum Displacement 0.281688 0.000060 NO RMS Displacement 0.087542 0.000040 NO Predicted change in Energy=-5.369602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275973 -0.056211 0.628402 2 6 0 -0.750179 1.259698 0.587415 3 1 0 -0.941949 -0.827182 1.047235 4 1 0 -1.756204 1.476000 0.980277 5 6 0 1.425685 2.121280 1.875879 6 1 0 1.975077 3.000319 1.507972 7 1 0 0.648142 2.327577 2.625165 8 6 0 2.005654 0.865490 1.827256 9 1 0 2.978709 0.733025 1.330488 10 1 0 1.753708 0.105826 2.581806 11 6 0 0.086607 2.313522 0.270923 12 1 0 0.897900 2.195156 -0.465545 13 1 0 -0.251498 3.347340 0.421055 14 6 0 1.046004 -0.355147 0.359152 15 1 0 1.616458 0.215786 -0.388879 16 1 0 1.440405 -1.359708 0.573876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399345 0.000000 3 H 1.101518 2.145525 0.000000 4 H 2.159299 1.101460 2.443797 0.000000 5 C 3.032046 2.671488 3.871146 3.367923 0.000000 6 H 3.896568 3.362173 4.834365 4.065030 1.099953 7 H 3.243994 2.692228 3.869207 3.035082 1.099346 8 C 2.737263 3.047495 3.487397 3.904059 1.384101 9 H 3.421808 3.838509 4.229189 4.805629 2.153274 10 H 2.821639 3.402715 3.239133 4.094113 2.160553 11 C 2.423817 1.382362 3.394792 2.144896 2.099040 12 H 2.764660 2.167942 3.848126 3.106743 2.401309 13 H 3.409949 2.152814 4.277319 2.465519 2.536273 14 C 1.381840 2.426129 2.155976 3.404595 2.928704 15 H 2.165672 2.764755 3.113784 3.851957 2.965878 16 H 2.155929 3.414693 2.486617 4.292402 3.716545 6 7 8 9 10 6 H 0.000000 7 H 1.860499 0.000000 8 C 2.158789 2.148766 0.000000 9 H 2.485840 3.106498 1.100528 0.000000 10 H 3.095192 2.482003 1.099960 1.860054 0.000000 11 C 2.359724 2.420325 2.863863 3.461922 3.604626 12 H 2.388173 3.103612 2.872641 3.113411 3.792632 13 H 2.501889 2.589859 3.637543 4.253934 4.381451 14 C 3.666349 3.534136 2.136870 2.421356 2.377716 15 H 3.388256 3.805491 2.341975 2.253773 2.975887 16 H 4.490907 4.293197 2.615717 2.705249 2.505540 11 12 13 14 15 11 C 0.000000 12 H 1.102086 0.000000 13 H 1.098013 1.853296 0.000000 14 C 2.837256 2.684418 3.923742 0.000000 15 H 2.678858 2.107156 3.735222 1.100424 0.000000 16 H 3.926471 3.743229 5.004218 1.100365 1.854744 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 1.343769 0.513716 0.300685 2 6 0 1.134761 -0.869551 0.268210 3 1 0 2.004100 0.913018 1.086728 4 1 0 1.624048 -1.500310 1.027127 5 6 0 -1.511632 -0.506073 0.304697 6 1 0 -2.154999 -1.051073 -0.401669 7 1 0 -1.357736 -0.992790 1.278341 8 6 0 -1.368824 0.866787 0.201750 9 1 0 -1.822333 1.400122 -0.647394 10 1 0 -1.185586 1.476703 1.098599 11 6 0 0.169587 -1.429582 -0.547712 12 1 0 -0.055482 -1.003400 -1.538826 13 1 0 -0.105507 -2.485771 -0.427620 14 6 0 0.592841 1.375018 -0.476326 15 1 0 0.247919 1.080942 -1.479062 16 1 0 0.642563 2.460674 -0.304042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3650612 3.8719347 2.4586603 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2233944548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998644 -0.002820 -0.000209 0.051985 Ang= -5.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.112252985951 A.U. after 16 cycles NFock= 15 Conv=0.13D-09 -V/T= 1.0052 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 -0.000800532 0.002236990 0.000762749 2 6 0.000805064 -0.001671693 -0.000857240 3 1 0.000584406 -0.000934876 0.000091517 4 1 -0.000492653 -0.001267512 -0.000015623 5 6 0.000808028 -0.002523317 -0.001564413 6 1 0.000212769 -0.000019543 -0.000323170 7 1 0.000180229 0.001028193 0.000614876 8 6 0.000443246 -0.000257845 0.000981247 9 1 -0.000022457 -0.000104219 0.000921677 10 1 -0.000256511 0.000583656 -0.000289963 11 6 0.000925897 -0.000187258 0.000349942 12 1 0.000194159 0.000090795 0.001653238 13 1 -0.000869987 0.000813793 -0.000791328 14 6 -0.001246843 0.001190395 -0.000817755 15 1 -0.000152976 -0.000555114 -0.001037942 16 1 -0.000311838 0.001577555 0.000322189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523317 RMS 0.000921033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002837388 RMS 0.000676382 Search for a saddle point. Step number 23 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 14 15 16 17 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09342 0.00157 0.00923 0.01100 0.01229 Eigenvalues --- 0.01468 0.01546 0.02134 0.02354 0.02610 Eigenvalues --- 0.02864 0.03205 0.03256 0.03876 0.04396 Eigenvalues --- 0.04594 0.04883 0.05319 0.05613 0.05684 Eigenvalues --- 0.05925 0.06065 0.06362 0.07682 0.10010 Eigenvalues --- 0.10798 0.13603 0.16223 0.26288 0.30701 Eigenvalues --- 0.30803 0.32112 0.32153 0.33766 0.33950 Eigenvalues --- 0.38656 0.38798 0.41570 0.41813 0.49985 Eigenvalues --- 0.57273 0.58770 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 -0.57878 -0.55253 -0.20911 0.19367 0.16308 D6 D12 R1 D9 D15 1 -0.16217 0.14546 -0.14458 -0.13990 0.13281 RFO step: Lambda0=3.120783493D-11 Lambda=-9.49316699D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04677356 RMS(Int)= 0.00118033 Iteration 2 RMS(Cart)= 0.00144894 RMS(Int)= 0.00041343 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00041343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64438 -0.00284 0.00000 -0.00739 -0.00704 2.63734 R2 2.08157 0.00034 0.00000 0.00085 0.00085 2.08242 R3 2.61130 -0.00134 0.00000 0.00030 0.00050 2.61180 R4 2.08146 0.00020 0.00000 0.00062 0.00062 2.08208 R5 2.61229 0.00089 0.00000 -0.00059 -0.00043 2.61185 R6 2.07861 0.00020 0.00000 0.00097 0.00097 2.07958 R7 2.07746 0.00048 0.00000 0.00079 0.00079 2.07826 R8 2.61557 -0.00128 0.00000 -0.00023 -0.00058 2.61500 R9 3.96661 0.00023 0.00000 0.03296 0.03281 3.99942 R10 2.07970 -0.00042 0.00000 -0.00068 -0.00068 2.07901 R11 2.07862 -0.00054 0.00000 -0.00093 -0.00093 2.07769 R12 4.03810 0.00018 0.00000 -0.02443 -0.02451 4.01359 R13 2.08264 -0.00097 0.00000 -0.00225 -0.00225 2.08039 R14 2.07494 0.00093 0.00000 0.00172 0.00172 2.07666 R15 2.07950 0.00034 0.00000 0.00060 0.00060 2.08010 R16 2.07939 -0.00149 0.00000 -0.00256 -0.00256 2.07683 A1 2.05379 0.00106 0.00000 0.01325 0.01336 2.06715 A2 2.11990 -0.00008 0.00000 -0.00146 -0.00172 2.11818 A3 2.09564 -0.00094 0.00000 -0.01131 -0.01119 2.08445 A4 2.07572 -0.00091 0.00000 -0.00721 -0.00711 2.06861 A5 2.11584 -0.00068 0.00000 -0.00020 -0.00051 2.11533 A6 2.07697 0.00159 0.00000 0.00823 0.00839 2.08536 A7 2.01669 -0.00019 0.00000 -0.00463 -0.00466 2.01203 A8 2.09906 -0.00018 0.00000 -0.00421 -0.00416 2.09490 A9 1.56049 0.00005 0.00000 0.01149 0.01226 1.57275 A10 2.08354 0.00029 0.00000 0.00758 0.00776 2.09129 A11 1.62357 -0.00013 0.00000 -0.02823 -0.02740 1.59617 A12 1.90027 0.00024 0.00000 0.01764 0.01569 1.91596 A13 2.08927 0.00006 0.00000 0.00202 0.00216 2.09143 A14 2.10195 -0.00001 0.00000 -0.00598 -0.00590 2.09605 A15 1.93288 -0.00118 0.00000 -0.00984 -0.01174 1.92115 A16 2.01422 -0.00005 0.00000 -0.00022 -0.00032 2.01390 A17 1.58899 0.00054 0.00000 -0.00598 -0.00520 1.58379 A18 1.54471 0.00070 0.00000 0.02684 0.02764 1.57235 A19 1.71256 0.00077 0.00000 0.01548 0.01459 1.72715 A20 2.11382 -0.00001 0.00000 -0.00163 -0.00168 2.11215 A21 2.09447 -0.00010 0.00000 0.00236 0.00211 2.09658 A22 1.60230 -0.00140 0.00000 -0.04575 -0.04562 1.55667 A23 1.74988 0.00068 0.00000 0.02813 0.02848 1.77835 A24 2.00333 0.00006 0.00000 -0.00050 -0.00016 2.00316 A25 1.74385 0.00110 0.00000 -0.00428 -0.00521 1.73864 A26 2.11315 0.00036 0.00000 0.00521 0.00499 2.11814 A27 2.09714 -0.00051 0.00000 -0.00435 -0.00441 2.09272 A28 1.50860 0.00058 0.00000 0.04021 0.04033 1.54893 A29 1.79924 -0.00113 0.00000 -0.02760 -0.02725 1.77199 A30 2.00479 -0.00005 0.00000 -0.00314 -0.00284 2.00196 D1 0.01072 -0.00061 0.00000 -0.01528 -0.01522 -0.00450 D2 2.96734 -0.00047 0.00000 -0.00932 -0.00945 2.95789 D3 -2.95287 -0.00080 0.00000 -0.01723 -0.01698 -2.96985 D4 0.00375 -0.00066 0.00000 -0.01126 -0.01122 -0.00747 D5 0.99895 0.00084 0.00000 0.03746 0.03708 1.03604 D6 -0.60352 -0.00058 0.00000 -0.00854 -0.00861 -0.61213 D7 2.94601 0.00000 0.00000 -0.00126 -0.00153 2.94447 D8 -1.96043 0.00044 0.00000 0.03298 0.03282 -1.92761 D9 2.72027 -0.00098 0.00000 -0.01302 -0.01287 2.70741 D10 -0.01338 -0.00039 0.00000 -0.00574 -0.00579 -0.01917 D11 -1.08138 0.00063 0.00000 0.03255 0.03300 -1.04838 D12 0.61303 -0.00055 0.00000 -0.01249 -0.01243 0.60060 D13 -2.94660 -0.00064 0.00000 -0.01196 -0.01170 -2.95831 D14 1.87511 0.00052 0.00000 0.03692 0.03721 1.91232 D15 -2.71366 -0.00067 0.00000 -0.00812 -0.00823 -2.72189 D16 0.00989 -0.00076 0.00000 -0.00760 -0.00750 0.00239 D17 -0.10326 0.00008 0.00000 0.06466 0.06468 -0.03858 D18 2.60615 0.00008 0.00000 0.05358 0.05407 2.66021 D19 -1.91489 0.00016 0.00000 0.07787 0.07808 -1.83682 D20 -2.79743 0.00035 0.00000 0.06899 0.06853 -2.72889 D21 -0.08802 0.00036 0.00000 0.05791 0.05792 -0.03010 D22 1.67413 0.00044 0.00000 0.08220 0.08193 1.75606 D23 1.65559 0.00021 0.00000 0.08867 0.08844 1.74403 D24 -1.91819 0.00021 0.00000 0.07759 0.07782 -1.84036 D25 -0.15604 0.00029 0.00000 0.10188 0.10183 -0.05421 D26 -3.11660 -0.00035 0.00000 -0.08444 -0.08461 3.08198 D27 1.04105 -0.00017 0.00000 -0.07614 -0.07612 0.96493 D28 -0.97634 -0.00002 0.00000 -0.06918 -0.06879 -1.04513 D29 -1.09982 -0.00054 0.00000 -0.08885 -0.08916 -1.18897 D30 3.05783 -0.00036 0.00000 -0.08056 -0.08066 2.97717 D31 1.04044 -0.00021 0.00000 -0.07359 -0.07334 0.96710 D32 1.03814 -0.00021 0.00000 -0.08801 -0.08852 0.94962 D33 -1.08740 -0.00004 0.00000 -0.07972 -0.08002 -1.16742 D34 -3.10479 0.00011 0.00000 -0.07275 -0.07270 3.10570 D35 -0.76428 -0.00061 0.00000 -0.09222 -0.09199 -0.85628 D36 1.34648 -0.00011 0.00000 -0.08037 -0.08011 1.26636 D37 -2.93459 -0.00008 0.00000 -0.07552 -0.07560 -3.01019 D38 -2.90183 -0.00062 0.00000 -0.08910 -0.08903 -2.99086 D39 -0.79107 -0.00012 0.00000 -0.07725 -0.07715 -0.86822 D40 1.21105 -0.00009 0.00000 -0.07240 -0.07264 1.13841 D41 1.36742 -0.00056 0.00000 -0.08921 -0.08906 1.27835 D42 -2.80501 -0.00007 0.00000 -0.07736 -0.07718 -2.88219 D43 -0.80289 -0.00003 0.00000 -0.07251 -0.07267 -0.87556 Item Value Threshold Converged? Maximum Force 0.002837 0.000015 NO RMS Force 0.000676 0.000010 NO Maximum Displacement 0.149239 0.000060 NO RMS Displacement 0.046732 0.000040 NO Predicted change in Energy=-5.623687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267565 -0.054120 0.623757 2 6 0 -0.763618 1.249962 0.591330 3 1 0 -0.906989 -0.848586 1.041248 4 1 0 -1.777439 1.437021 0.980060 5 6 0 1.459754 2.121158 1.855478 6 1 0 2.042102 2.959341 1.443962 7 1 0 0.703313 2.397747 2.604330 8 6 0 1.988730 0.842463 1.851442 9 1 0 2.976780 0.660380 1.403145 10 1 0 1.674735 0.113546 2.612306 11 6 0 0.055487 2.320142 0.284621 12 1 0 0.876445 2.216336 -0.441477 13 1 0 -0.303072 3.348652 0.430337 14 6 0 1.057838 -0.326766 0.342371 15 1 0 1.613387 0.249678 -0.413081 16 1 0 1.468658 -1.324181 0.552648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395618 0.000000 3 H 1.101970 2.151019 0.000000 4 H 2.151784 1.101787 2.446513 0.000000 5 C 3.038520 2.701932 3.883790 3.422546 0.000000 6 H 3.884359 3.394263 4.833180 4.137820 1.100466 7 H 3.298019 2.742529 3.946515 3.116950 1.099766 8 C 2.720650 3.054399 3.449819 3.911117 1.383796 9 H 3.412291 3.872625 4.182298 4.835780 2.154029 10 H 2.784774 3.364721 3.171627 4.041450 2.156273 11 C 2.420020 1.382132 3.397011 2.150152 2.116401 12 H 2.756529 2.165729 3.843548 3.109856 2.371774 13 H 3.408449 2.154651 4.284242 2.475942 2.577853 14 C 1.382103 2.421932 2.149715 3.399469 2.905746 15 H 2.169173 2.767592 3.110234 3.853353 2.944894 16 H 2.152344 3.407457 2.471563 4.282997 3.683450 6 7 8 9 10 6 H 0.000000 7 H 1.858547 0.000000 8 C 2.156401 2.153612 0.000000 9 H 2.482037 3.103214 1.100167 0.000000 10 H 3.098151 2.482197 1.099466 1.859145 0.000000 11 C 2.387317 2.409720 2.894113 3.541166 3.592930 12 H 2.337882 3.056113 2.895200 3.199224 3.792702 13 H 2.584345 2.577455 3.681423 4.350929 4.374771 14 C 3.602884 3.558808 2.123900 2.404586 2.393123 15 H 3.312805 3.814080 2.370726 2.307855 3.029070 16 H 4.412691 4.318321 2.579086 2.633678 2.520261 11 12 13 14 15 11 C 0.000000 12 H 1.100894 0.000000 13 H 1.098922 1.852959 0.000000 14 C 2.830930 2.667338 3.920269 0.000000 15 H 2.683406 2.100389 3.740028 1.100741 0.000000 16 H 3.917905 3.724817 4.998935 1.099011 1.852191 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 1.255666 0.692897 0.292904 2 6 0 1.253759 -0.702661 0.280148 3 1 0 1.841705 1.209802 1.069890 4 1 0 1.841266 -1.236576 1.044154 5 6 0 -1.448139 -0.693298 0.270539 6 1 0 -2.004399 -1.271461 -0.482673 7 1 0 -1.270409 -1.212191 1.223768 8 6 0 -1.464313 0.689881 0.232523 9 1 0 -2.004250 1.208919 -0.573351 10 1 0 -1.328170 1.268448 1.157484 11 6 0 0.378560 -1.410138 -0.522218 12 1 0 0.081031 -1.028751 -1.511151 13 1 0 0.269594 -2.496302 -0.395715 14 6 0 0.389913 1.420694 -0.501446 15 1 0 0.102704 1.071517 -1.505049 16 1 0 0.278255 2.502338 -0.342059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739412 3.8579571 2.4530642 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1851661569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997712 0.002488 0.000466 -0.067567 Ang= 7.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111714195437 A.U. after 15 cycles NFock= 14 Conv=0.33D-09 -V/T= 1.0052 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 0.000671477 -0.001758512 0.000115014 2 6 -0.000766199 0.001507429 0.000125071 3 1 -0.000182493 0.000056299 0.000075442 4 1 -0.000182001 -0.000211519 0.000001162 5 6 0.000238029 -0.000437111 -0.000085663 6 1 -0.000288386 -0.000224665 -0.000330001 7 1 0.000129209 0.000208292 0.000011581 8 6 -0.000662452 0.000437552 -0.000460317 9 1 -0.000061040 -0.000187258 0.000159811 10 1 -0.000083683 0.000015109 -0.000005209 11 6 0.000674456 -0.000115847 -0.000091091 12 1 0.000143329 0.000275601 0.000058612 13 1 0.000044767 -0.000171374 0.000225026 14 6 0.000451309 0.000392527 0.000142291 15 1 -0.000146787 0.000179710 0.000169806 16 1 0.000020466 0.000033765 -0.000111536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758512 RMS 0.000436758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001351750 RMS 0.000217810 Search for a saddle point. Step number 24 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 11 12 14 15 17 18 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09053 0.00108 0.00928 0.01183 0.01251 Eigenvalues --- 0.01506 0.01585 0.02176 0.02369 0.02702 Eigenvalues --- 0.02877 0.03163 0.03254 0.03866 0.04402 Eigenvalues --- 0.04562 0.04887 0.05363 0.05578 0.05652 Eigenvalues --- 0.05967 0.06016 0.06420 0.07715 0.10002 Eigenvalues --- 0.10919 0.13607 0.16449 0.26447 0.30704 Eigenvalues --- 0.30806 0.32121 0.32157 0.33795 0.33968 Eigenvalues --- 0.38663 0.38805 0.41583 0.41859 0.50067 Eigenvalues --- 0.57320 0.58949 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 -0.57890 -0.55297 -0.20998 0.19544 0.16179 D6 R1 D12 D9 D15 1 -0.15861 -0.15058 0.14132 -0.13566 0.12682 RFO step: Lambda0=3.377558701D-07 Lambda=-2.34733557D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04152433 RMS(Int)= 0.00093539 Iteration 2 RMS(Cart)= 0.00113633 RMS(Int)= 0.00026736 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00026736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 0.00135 0.00000 0.01413 0.01430 2.65164 R2 2.08242 0.00009 0.00000 -0.00064 -0.00064 2.08179 R3 2.61180 -0.00007 0.00000 -0.00250 -0.00242 2.60937 R4 2.08208 0.00013 0.00000 0.00020 0.00020 2.08227 R5 2.61185 0.00030 0.00000 -0.00193 -0.00183 2.61002 R6 2.07958 -0.00020 0.00000 -0.00215 -0.00215 2.07743 R7 2.07826 -0.00003 0.00000 -0.00032 -0.00032 2.07794 R8 2.61500 -0.00058 0.00000 -0.00432 -0.00449 2.61051 R9 3.99942 -0.00055 0.00000 0.00304 0.00297 4.00239 R10 2.07901 -0.00009 0.00000 -0.00011 -0.00011 2.07890 R11 2.07769 0.00001 0.00000 0.00138 0.00138 2.07907 R12 4.01359 -0.00046 0.00000 -0.02984 -0.02989 3.98370 R13 2.08039 0.00004 0.00000 -0.00035 -0.00035 2.08004 R14 2.07666 -0.00015 0.00000 -0.00050 -0.00050 2.07616 R15 2.08010 -0.00010 0.00000 0.00002 0.00002 2.08012 R16 2.07683 -0.00004 0.00000 -0.00015 -0.00015 2.07668 A1 2.06715 -0.00007 0.00000 -0.00609 -0.00607 2.06108 A2 2.11818 -0.00026 0.00000 -0.00734 -0.00747 2.11071 A3 2.08445 0.00032 0.00000 0.01206 0.01210 2.09655 A4 2.06861 -0.00011 0.00000 -0.00611 -0.00610 2.06251 A5 2.11533 -0.00028 0.00000 -0.00174 -0.00182 2.11351 A6 2.08536 0.00038 0.00000 0.00719 0.00723 2.09259 A7 2.01203 -0.00004 0.00000 0.00083 0.00062 2.01264 A8 2.09490 0.00001 0.00000 0.00412 0.00416 2.09906 A9 1.57275 -0.00026 0.00000 -0.00916 -0.00862 1.56413 A10 2.09129 0.00009 0.00000 0.00367 0.00374 2.09503 A11 1.59617 0.00002 0.00000 -0.01591 -0.01538 1.58079 A12 1.91596 0.00009 0.00000 0.00433 0.00306 1.91903 A13 2.09143 -0.00004 0.00000 0.00824 0.00828 2.09971 A14 2.09605 0.00007 0.00000 -0.00599 -0.00598 2.09006 A15 1.92115 0.00023 0.00000 0.00023 -0.00100 1.92014 A16 2.01390 -0.00005 0.00000 -0.00413 -0.00405 2.00985 A17 1.58379 -0.00018 0.00000 -0.01950 -0.01895 1.56484 A18 1.57235 -0.00004 0.00000 0.02293 0.02347 1.59583 A19 1.72715 0.00010 0.00000 0.01332 0.01277 1.73992 A20 2.11215 0.00020 0.00000 0.00943 0.00948 2.12163 A21 2.09658 -0.00011 0.00000 -0.00258 -0.00249 2.09409 A22 1.55667 -0.00017 0.00000 -0.01340 -0.01343 1.54324 A23 1.77835 -0.00009 0.00000 -0.00780 -0.00741 1.77094 A24 2.00316 -0.00003 0.00000 -0.00391 -0.00403 1.99913 A25 1.73864 0.00009 0.00000 -0.00079 -0.00132 1.73732 A26 2.11814 0.00006 0.00000 -0.00535 -0.00537 2.11277 A27 2.09272 -0.00011 0.00000 0.00611 0.00618 2.09890 A28 1.54893 -0.00020 0.00000 -0.00751 -0.00752 1.54141 A29 1.77199 0.00009 0.00000 0.01029 0.01063 1.78262 A30 2.00196 0.00006 0.00000 -0.00193 -0.00193 2.00003 D1 -0.00450 -0.00002 0.00000 0.01344 0.01347 0.00897 D2 2.95789 -0.00003 0.00000 0.00997 0.00983 2.96772 D3 -2.96985 0.00001 0.00000 0.02113 0.02128 -2.94858 D4 -0.00747 0.00001 0.00000 0.01766 0.01764 0.01017 D5 1.03604 -0.00017 0.00000 0.00434 0.00393 1.03997 D6 -0.61213 0.00001 0.00000 0.01494 0.01483 -0.59730 D7 2.94447 -0.00003 0.00000 0.01864 0.01839 2.96286 D8 -1.92761 -0.00010 0.00000 0.01392 0.01374 -1.91387 D9 2.70741 0.00008 0.00000 0.02453 0.02464 2.73205 D10 -0.01917 0.00004 0.00000 0.02823 0.02820 0.00903 D11 -1.04838 0.00010 0.00000 0.00881 0.00920 -1.03918 D12 0.60060 0.00001 0.00000 0.00306 0.00317 0.60377 D13 -2.95831 0.00018 0.00000 0.01031 0.01058 -2.94773 D14 1.91232 0.00005 0.00000 0.00395 0.00414 1.91646 D15 -2.72189 -0.00005 0.00000 -0.00180 -0.00190 -2.72378 D16 0.00239 0.00012 0.00000 0.00545 0.00552 0.00791 D17 -0.03858 0.00017 0.00000 0.07065 0.07064 0.03206 D18 2.66021 0.00013 0.00000 0.06483 0.06516 2.72537 D19 -1.83682 0.00027 0.00000 0.09087 0.09104 -1.74578 D20 -2.72889 0.00004 0.00000 0.04882 0.04849 -2.68041 D21 -0.03010 -0.00001 0.00000 0.04300 0.04300 0.01291 D22 1.75606 0.00013 0.00000 0.06903 0.06888 1.82494 D23 1.74403 -0.00008 0.00000 0.06406 0.06391 1.80793 D24 -1.84036 -0.00013 0.00000 0.05824 0.05842 -1.78194 D25 -0.05421 0.00001 0.00000 0.08428 0.08430 0.03009 D26 3.08198 0.00005 0.00000 -0.06891 -0.06894 3.01303 D27 0.96493 -0.00014 0.00000 -0.07718 -0.07714 0.88779 D28 -1.04513 -0.00006 0.00000 -0.06949 -0.06954 -1.11467 D29 -1.18897 0.00000 0.00000 -0.06857 -0.06858 -1.25755 D30 2.97717 -0.00018 0.00000 -0.07684 -0.07677 2.90040 D31 0.96710 -0.00011 0.00000 -0.06915 -0.06917 0.89793 D32 0.94962 0.00012 0.00000 -0.07047 -0.07049 0.87913 D33 -1.16742 -0.00006 0.00000 -0.07874 -0.07868 -1.24610 D34 3.10570 0.00002 0.00000 -0.07105 -0.07108 3.03462 D35 -0.85628 -0.00023 0.00000 -0.07434 -0.07431 -0.93058 D36 1.26636 -0.00020 0.00000 -0.08124 -0.08123 1.18513 D37 -3.01019 -0.00017 0.00000 -0.08410 -0.08412 -3.09431 D38 -2.99086 -0.00017 0.00000 -0.07482 -0.07488 -3.06574 D39 -0.86822 -0.00014 0.00000 -0.08172 -0.08180 -0.95003 D40 1.13841 -0.00011 0.00000 -0.08458 -0.08469 1.05372 D41 1.27835 -0.00012 0.00000 -0.07088 -0.07075 1.20760 D42 -2.88219 -0.00009 0.00000 -0.07778 -0.07768 -2.95987 D43 -0.87556 -0.00006 0.00000 -0.08064 -0.08057 -0.95612 Item Value Threshold Converged? Maximum Force 0.001352 0.000015 NO RMS Force 0.000218 0.000010 NO Maximum Displacement 0.146033 0.000060 NO RMS Displacement 0.041509 0.000040 NO Predicted change in Energy=-1.349929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257838 -0.066295 0.614101 2 6 0 -0.768310 1.240654 0.598677 3 1 0 -0.895033 -0.867296 1.021503 4 1 0 -1.779687 1.408939 1.002363 5 6 0 1.483528 2.125273 1.833537 6 1 0 2.077240 2.924072 1.366684 7 1 0 0.749081 2.460393 2.580129 8 6 0 1.964020 0.830591 1.868938 9 1 0 2.956766 0.595469 1.457346 10 1 0 1.599943 0.133977 2.638748 11 6 0 0.040158 2.318695 0.295653 12 1 0 0.856232 2.238394 -0.438601 13 1 0 -0.322933 3.341812 0.464292 14 6 0 1.072592 -0.312011 0.337982 15 1 0 1.622844 0.298956 -0.393863 16 1 0 1.499944 -1.308852 0.514990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403187 0.000000 3 H 1.101633 2.153670 0.000000 4 H 2.154782 1.101892 2.442177 0.000000 5 C 3.053252 2.716285 3.907994 3.442754 0.000000 6 H 3.867979 3.394243 4.829909 4.159837 1.099330 7 H 3.356084 2.777840 4.025660 3.160628 1.099599 8 C 2.704750 3.040944 3.431494 3.885972 1.381422 9 H 3.388609 3.876825 4.143186 4.827291 2.156908 10 H 2.755114 3.315908 3.137345 3.965500 2.151087 11 C 2.424538 1.381165 3.398820 2.153817 2.117974 12 H 2.767838 2.170385 3.852810 3.116480 2.359853 13 H 3.412019 2.152043 4.284201 2.479446 2.572566 14 C 1.380820 2.422323 2.155711 3.396847 2.888928 15 H 2.164801 2.754913 3.114981 3.841708 2.883774 16 H 2.154894 3.413496 2.487456 4.287178 3.678593 6 7 8 9 10 6 H 0.000000 7 H 1.857808 0.000000 8 C 2.155862 2.153630 0.000000 9 H 2.490819 3.100397 1.100108 0.000000 10 H 3.103319 2.477825 1.100195 1.857324 0.000000 11 C 2.379767 2.396138 2.896709 3.581291 3.563146 12 H 2.284747 3.028778 2.921274 3.272012 3.801546 13 H 2.598008 2.530390 3.675515 4.391467 4.326189 14 C 3.541155 3.580239 2.108082 2.372047 2.402193 15 H 3.193311 3.778875 2.349320 2.300922 3.037181 16 H 4.356179 4.363003 2.574055 2.576199 2.569455 11 12 13 14 15 11 C 0.000000 12 H 1.100707 0.000000 13 H 1.098655 1.850184 0.000000 14 C 2.826363 2.674782 3.913294 0.000000 15 H 2.657004 2.085932 3.712338 1.100752 0.000000 16 H 3.916398 3.729162 4.995410 1.098932 1.850990 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 1.257174 0.704905 0.278742 2 6 0 1.256966 -0.698254 0.287591 3 1 0 1.850428 1.228396 1.045294 4 1 0 1.842830 -1.213685 1.065576 5 6 0 -1.458946 -0.689297 0.243475 6 1 0 -1.987913 -1.227427 -0.555984 7 1 0 -1.315614 -1.254568 1.175699 8 6 0 -1.447503 0.691930 0.263629 9 1 0 -1.992562 1.262818 -0.502684 10 1 0 -1.282423 1.222753 1.213053 11 6 0 0.383802 -1.416460 -0.505745 12 1 0 0.084551 -1.059091 -1.502887 13 1 0 0.268916 -2.498699 -0.355404 14 6 0 0.374887 1.409871 -0.515773 15 1 0 0.067144 1.026768 -1.500751 16 1 0 0.266361 2.496566 -0.393425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3808506 3.8675799 2.4572327 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2610314685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001241 -0.001191 -0.000149 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111773080125 A.U. after 15 cycles NFock= 14 Conv=0.34D-09 -V/T= 1.0052 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 -0.002985437 0.005783339 0.000747633 2 6 0.002314436 -0.005295705 0.000334023 3 1 0.000406064 -0.000253213 -0.000365066 4 1 0.000171912 0.000166899 -0.000442727 5 6 -0.001111135 0.001125927 -0.000127492 6 1 0.001064276 0.000384064 0.000549698 7 1 0.000049701 0.000035172 0.000192370 8 6 0.000894432 -0.001592640 0.001467177 9 1 0.000403929 0.000442418 0.000088566 10 1 0.000273293 -0.000016167 0.000066573 11 6 -0.000660272 0.000132956 -0.000236504 12 1 -0.000374484 -0.000444848 -0.000469206 13 1 -0.000295911 0.000262877 -0.000040040 14 6 0.000034783 -0.000504534 -0.001254746 15 1 0.000033970 -0.000274252 -0.000970666 16 1 -0.000219557 0.000047707 0.000460405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005783339 RMS 0.001380379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005216951 RMS 0.000695383 Search for a saddle point. Step number 25 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 11 12 14 17 18 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09184 0.00084 0.00801 0.00939 0.01260 Eigenvalues --- 0.01450 0.01564 0.02206 0.02471 0.02586 Eigenvalues --- 0.02888 0.03251 0.03311 0.04027 0.04386 Eigenvalues --- 0.04590 0.04880 0.05301 0.05671 0.05891 Eigenvalues --- 0.06015 0.06224 0.06835 0.07853 0.10009 Eigenvalues --- 0.11049 0.13610 0.16490 0.27501 0.30704 Eigenvalues --- 0.30815 0.32116 0.32157 0.33899 0.34240 Eigenvalues --- 0.38682 0.38809 0.41587 0.41935 0.50355 Eigenvalues --- 0.57401 0.59011 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.57108 0.55980 0.20669 -0.19417 -0.16211 D6 R1 D12 D9 D15 1 0.15901 0.15501 -0.14494 0.12935 -0.12452 RFO step: Lambda0=1.094880689D-06 Lambda=-2.66135502D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00993873 RMS(Int)= 0.00005786 Iteration 2 RMS(Cart)= 0.00006087 RMS(Int)= 0.00001579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65164 -0.00522 0.00000 -0.01741 -0.01740 2.63424 R2 2.08179 -0.00019 0.00000 0.00026 0.00026 2.08205 R3 2.60937 0.00078 0.00000 0.00407 0.00406 2.61343 R4 2.08227 -0.00029 0.00000 0.00019 0.00019 2.08246 R5 2.61002 -0.00009 0.00000 0.00093 0.00094 2.61097 R6 2.07743 0.00062 0.00000 0.00139 0.00139 2.07883 R7 2.07794 0.00011 0.00000 -0.00007 -0.00007 2.07788 R8 2.61051 0.00141 0.00000 0.00443 0.00443 2.61493 R9 4.00239 0.00120 0.00000 0.02341 0.02340 4.02579 R10 2.07890 0.00024 0.00000 0.00050 0.00050 2.07940 R11 2.07907 -0.00003 0.00000 -0.00039 -0.00039 2.07868 R12 3.98370 0.00129 0.00000 0.01119 0.01120 3.99490 R13 2.08004 0.00007 0.00000 -0.00017 -0.00017 2.07986 R14 2.07616 0.00034 0.00000 0.00001 0.00001 2.07617 R15 2.08012 0.00051 0.00000 0.00098 0.00098 2.08110 R16 2.07668 -0.00005 0.00000 -0.00037 -0.00037 2.07631 A1 2.06108 0.00030 0.00000 0.00684 0.00685 2.06793 A2 2.11071 0.00049 0.00000 0.00427 0.00425 2.11496 A3 2.09655 -0.00073 0.00000 -0.01102 -0.01101 2.08554 A4 2.06251 0.00007 0.00000 0.00358 0.00358 2.06608 A5 2.11351 0.00046 0.00000 0.00377 0.00378 2.11728 A6 2.09259 -0.00047 0.00000 -0.00723 -0.00723 2.08537 A7 2.01264 0.00006 0.00000 0.00235 0.00235 2.01499 A8 2.09906 -0.00026 0.00000 -0.00347 -0.00349 2.09557 A9 1.56413 0.00088 0.00000 0.01080 0.01082 1.57495 A10 2.09503 0.00001 0.00000 -0.00192 -0.00193 2.09310 A11 1.58079 0.00010 0.00000 -0.00313 -0.00314 1.57765 A12 1.91903 -0.00047 0.00000 0.00042 0.00041 1.91944 A13 2.09971 -0.00011 0.00000 -0.00390 -0.00388 2.09583 A14 2.09006 0.00005 0.00000 -0.00093 -0.00096 2.08910 A15 1.92014 -0.00086 0.00000 -0.00387 -0.00386 1.91628 A16 2.00985 0.00002 0.00000 0.00211 0.00209 2.01194 A17 1.56484 0.00068 0.00000 0.01265 0.01265 1.57748 A18 1.59583 0.00034 0.00000 -0.00152 -0.00152 1.59431 A19 1.73992 -0.00006 0.00000 -0.01199 -0.01200 1.72792 A20 2.12163 -0.00044 0.00000 -0.00641 -0.00637 2.11526 A21 2.09409 0.00011 0.00000 0.00182 0.00179 2.09588 A22 1.54324 0.00062 0.00000 0.01324 0.01322 1.55646 A23 1.77094 -0.00011 0.00000 -0.00091 -0.00091 1.77003 A24 1.99913 0.00016 0.00000 0.00476 0.00474 2.00387 A25 1.73732 -0.00022 0.00000 -0.00798 -0.00799 1.72934 A26 2.11277 -0.00015 0.00000 -0.00225 -0.00224 2.11052 A27 2.09890 0.00004 0.00000 -0.00112 -0.00115 2.09775 A28 1.54141 0.00096 0.00000 0.01919 0.01921 1.56062 A29 1.78262 -0.00044 0.00000 -0.00550 -0.00554 1.77708 A30 2.00003 0.00000 0.00000 0.00153 0.00154 2.00157 D1 0.00897 -0.00010 0.00000 -0.00120 -0.00119 0.00778 D2 2.96772 0.00021 0.00000 -0.00118 -0.00116 2.96656 D3 -2.94858 -0.00041 0.00000 -0.00055 -0.00055 -2.94913 D4 0.01017 -0.00010 0.00000 -0.00053 -0.00052 0.00965 D5 1.03997 0.00084 0.00000 0.01044 0.01045 1.05042 D6 -0.59730 -0.00013 0.00000 -0.00695 -0.00694 -0.60424 D7 2.96286 0.00017 0.00000 -0.00217 -0.00216 2.96070 D8 -1.91387 0.00041 0.00000 0.00920 0.00921 -1.90466 D9 2.73205 -0.00056 0.00000 -0.00819 -0.00818 2.72387 D10 0.00903 -0.00026 0.00000 -0.00342 -0.00340 0.00562 D11 -1.03918 -0.00058 0.00000 -0.00563 -0.00564 -1.04482 D12 0.60377 0.00003 0.00000 0.00126 0.00126 0.60503 D13 -2.94773 -0.00044 0.00000 0.00282 0.00282 -2.94491 D14 1.91646 -0.00020 0.00000 -0.00447 -0.00448 1.91198 D15 -2.72378 0.00040 0.00000 0.00241 0.00242 -2.72136 D16 0.00791 -0.00007 0.00000 0.00398 0.00399 0.01189 D17 0.03206 -0.00030 0.00000 -0.00345 -0.00344 0.02862 D18 2.72537 -0.00039 0.00000 -0.00982 -0.00982 2.71555 D19 -1.74578 -0.00052 0.00000 -0.01485 -0.01483 -1.76061 D20 -2.68041 0.00018 0.00000 0.00409 0.00408 -2.67632 D21 0.01291 0.00010 0.00000 -0.00229 -0.00229 0.01062 D22 1.82494 -0.00004 0.00000 -0.00731 -0.00731 1.81763 D23 1.80793 0.00037 0.00000 0.00872 0.00873 1.81666 D24 -1.78194 0.00028 0.00000 0.00234 0.00235 -1.77959 D25 0.03009 0.00014 0.00000 -0.00268 -0.00266 0.02743 D26 3.01303 -0.00019 0.00000 0.00534 0.00532 3.01835 D27 0.88779 0.00015 0.00000 0.01031 0.01034 0.89813 D28 -1.11467 -0.00013 0.00000 0.00271 0.00273 -1.11194 D29 -1.25755 -0.00013 0.00000 0.00778 0.00776 -1.24979 D30 2.90040 0.00022 0.00000 0.01275 0.01277 2.91317 D31 0.89793 -0.00007 0.00000 0.00516 0.00516 0.90309 D32 0.87913 -0.00018 0.00000 0.00442 0.00439 0.88352 D33 -1.24610 0.00016 0.00000 0.00939 0.00940 -1.23670 D34 3.03462 -0.00012 0.00000 0.00180 0.00179 3.03641 D35 -0.93058 0.00011 0.00000 0.00023 0.00028 -0.93030 D36 1.18513 0.00012 0.00000 0.00084 0.00084 1.18597 D37 -3.09431 0.00030 0.00000 0.00632 0.00632 -3.08799 D38 -3.06574 0.00013 0.00000 -0.00007 -0.00003 -3.06577 D39 -0.95003 0.00014 0.00000 0.00053 0.00053 -0.94949 D40 1.05372 0.00032 0.00000 0.00602 0.00601 1.05973 D41 1.20760 0.00009 0.00000 -0.00248 -0.00245 1.20515 D42 -2.95987 0.00009 0.00000 -0.00188 -0.00188 -2.96175 D43 -0.95612 0.00028 0.00000 0.00360 0.00359 -0.95253 Item Value Threshold Converged? Maximum Force 0.005217 0.000015 NO RMS Force 0.000695 0.000010 NO Maximum Displacement 0.035939 0.000060 NO RMS Displacement 0.009948 0.000040 NO Predicted change in Energy=-1.330807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257032 -0.058211 0.616739 2 6 0 -0.764951 1.239823 0.599305 3 1 0 -0.885018 -0.862652 1.031964 4 1 0 -1.773260 1.413245 1.008727 5 6 0 1.482585 2.123846 1.838535 6 1 0 2.085008 2.924981 1.385304 7 1 0 0.741143 2.452586 2.580987 8 6 0 1.966042 0.827739 1.872846 9 1 0 2.965078 0.600901 1.471239 10 1 0 1.597713 0.128810 2.638226 11 6 0 0.036949 2.320511 0.286154 12 1 0 0.845283 2.234535 -0.455843 13 1 0 -0.326405 3.343390 0.455706 14 6 0 1.072518 -0.310674 0.331851 15 1 0 1.616000 0.291654 -0.412881 16 1 0 1.496896 -1.307711 0.513618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393979 0.000000 3 H 1.101773 2.149886 0.000000 4 H 2.148903 1.101993 2.443198 0.000000 5 C 3.046379 2.714517 3.895545 3.434249 0.000000 6 H 3.869791 3.402913 4.826185 4.160936 1.100067 7 H 3.340468 2.768786 4.004332 3.142365 1.099564 8 C 2.702734 3.041388 3.419510 3.882255 1.383763 9 H 3.398028 3.883505 4.142244 4.829666 2.156862 10 H 2.749813 3.312662 3.118819 3.958346 2.152424 11 C 2.419510 1.381664 3.396878 2.149907 2.130358 12 H 2.760835 2.166943 3.847087 3.110667 2.383815 13 H 3.406117 2.153587 4.281928 2.474810 2.583011 14 C 1.382968 2.419063 2.150996 3.395366 2.892255 15 H 2.165819 2.755444 3.110481 3.842658 2.905787 16 H 2.155957 3.407819 2.477958 4.282833 3.678477 6 7 8 9 10 6 H 0.000000 7 H 1.859781 0.000000 8 C 2.156449 2.154523 0.000000 9 H 2.486616 3.099381 1.100371 0.000000 10 H 3.102554 2.477281 1.099988 1.858605 0.000000 11 C 2.401679 2.404078 2.909873 3.596586 3.573763 12 H 2.324534 3.046429 2.942443 3.297869 3.817524 13 H 2.618039 2.539687 3.686746 4.403001 4.335798 14 C 3.550263 3.578272 2.114009 2.389761 2.405897 15 H 3.223019 3.794502 2.373703 2.337853 3.055505 16 H 4.361353 4.357180 2.574441 2.591408 2.566655 11 12 13 14 15 11 C 0.000000 12 H 1.100616 0.000000 13 H 1.098660 1.852926 0.000000 14 C 2.828008 2.673983 3.914653 0.000000 15 H 2.664266 2.090606 3.720278 1.101271 0.000000 16 H 3.917548 3.729874 4.996051 1.098735 1.852176 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 1.225673 0.742790 0.285624 2 6 0 1.277058 -0.650217 0.293979 3 1 0 1.785677 1.293895 1.058012 4 1 0 1.870379 -1.147753 1.078081 5 6 0 -1.435506 -0.739332 0.242389 6 1 0 -1.955304 -1.295799 -0.551526 7 1 0 -1.267005 -1.294896 1.176197 8 6 0 -1.475120 0.643758 0.259532 9 1 0 -2.048844 1.188625 -0.505176 10 1 0 -1.327516 1.181445 1.207730 11 6 0 0.443554 -1.404320 -0.509509 12 1 0 0.148385 -1.055650 -1.510839 13 1 0 0.366579 -2.489756 -0.357988 14 6 0 0.329511 1.421367 -0.519998 15 1 0 0.054784 1.032859 -1.513167 16 1 0 0.181846 2.502752 -0.393424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731916 3.8588290 2.4575829 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2057495380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.000322 0.002174 -0.017755 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111711854047 A.U. after 15 cycles NFock= 14 Conv=0.15D-09 -V/T= 1.0052 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 0.002065816 -0.003887367 0.000401749 2 6 -0.001519159 0.003596587 0.000379715 3 1 -0.000245472 -0.000148298 -0.000157473 4 1 -0.000293822 -0.000023160 -0.000215858 5 6 0.000019328 -0.000909757 -0.000762590 6 1 -0.000145316 -0.000106752 0.000121065 7 1 -0.000021885 0.000140218 -0.000234282 8 6 -0.000224076 0.000973615 0.000176916 9 1 -0.000346210 -0.000004565 -0.000361252 10 1 0.000228495 -0.000165877 -0.000146066 11 6 0.000536636 0.000003047 0.000393809 12 1 0.000267822 0.000130996 0.000423491 13 1 -0.000061002 0.000019553 -0.000092768 14 6 -0.000410895 0.000495417 -0.000622492 15 1 0.000295397 -0.000159746 0.000327861 16 1 -0.000145658 0.000046088 0.000368174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003887367 RMS 0.000912713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003746252 RMS 0.000461333 Search for a saddle point. Step number 26 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 11 12 14 17 18 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09246 -0.00490 0.00411 0.00923 0.01325 Eigenvalues --- 0.01477 0.01560 0.02120 0.02492 0.02737 Eigenvalues --- 0.02917 0.03240 0.03286 0.04035 0.04391 Eigenvalues --- 0.04587 0.04887 0.05326 0.05679 0.05879 Eigenvalues --- 0.06000 0.06230 0.07421 0.07976 0.10026 Eigenvalues --- 0.11110 0.13606 0.17319 0.29687 0.30705 Eigenvalues --- 0.30857 0.32121 0.32173 0.33924 0.35712 Eigenvalues --- 0.38686 0.38806 0.41588 0.42130 0.51486 Eigenvalues --- 0.57656 0.59089 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 -0.58856 -0.55320 -0.20437 0.19197 0.16086 D6 R1 D12 D9 D15 1 -0.15152 -0.14976 0.14266 -0.13183 0.13171 RFO step: Lambda0=1.242490413D-06 Lambda=-4.89786490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08141417 RMS(Int)= 0.00702749 Iteration 2 RMS(Cart)= 0.00711416 RMS(Int)= 0.00090201 Iteration 3 RMS(Cart)= 0.00007129 RMS(Int)= 0.00089808 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00089808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63424 0.00375 0.00000 0.06517 0.06509 2.69933 R2 2.08205 0.00019 0.00000 -0.00292 -0.00292 2.07913 R3 2.61343 -0.00045 0.00000 -0.00051 -0.00051 2.61292 R4 2.08246 0.00019 0.00000 -0.00334 -0.00334 2.07913 R5 2.61097 0.00019 0.00000 -0.00198 -0.00205 2.60891 R6 2.07883 -0.00021 0.00000 -0.00748 -0.00748 2.07135 R7 2.07788 -0.00010 0.00000 0.00111 0.00111 2.07899 R8 2.61493 -0.00065 0.00000 -0.01573 -0.01562 2.59931 R9 4.02579 -0.00078 0.00000 0.04499 0.04454 4.07033 R10 2.07940 -0.00018 0.00000 -0.00198 -0.00198 2.07742 R11 2.07868 -0.00007 0.00000 0.00490 0.00490 2.08358 R12 3.99490 -0.00028 0.00000 -0.11625 -0.11574 3.87916 R13 2.07986 -0.00010 0.00000 -0.00381 -0.00381 2.07605 R14 2.07617 0.00002 0.00000 -0.00423 -0.00423 2.07194 R15 2.08110 -0.00016 0.00000 0.00085 0.00085 2.08195 R16 2.07631 -0.00004 0.00000 0.00049 0.00049 2.07680 A1 2.06793 0.00006 0.00000 0.01926 0.01937 2.08731 A2 2.11496 -0.00037 0.00000 -0.01520 -0.01568 2.09928 A3 2.08554 0.00031 0.00000 -0.00787 -0.00787 2.07766 A4 2.06608 0.00019 0.00000 -0.00953 -0.00957 2.05652 A5 2.11728 -0.00045 0.00000 -0.02203 -0.02253 2.09475 A6 2.08537 0.00025 0.00000 0.02818 0.02845 2.11381 A7 2.01499 -0.00007 0.00000 0.01418 0.01481 2.02980 A8 2.09557 -0.00008 0.00000 0.03836 0.03781 2.13338 A9 1.57495 -0.00021 0.00000 0.04231 0.04219 1.61714 A10 2.09310 0.00015 0.00000 -0.02871 -0.03058 2.06252 A11 1.57765 -0.00022 0.00000 -0.10107 -0.10178 1.47587 A12 1.91944 0.00038 0.00000 0.00268 -0.00059 1.91885 A13 2.09583 -0.00009 0.00000 0.00614 0.00360 2.09943 A14 2.08910 0.00020 0.00000 -0.02613 -0.02704 2.06206 A15 1.91628 0.00036 0.00000 0.00472 0.00241 1.91869 A16 2.01194 -0.00004 0.00000 0.00327 0.00555 2.01749 A17 1.57748 -0.00031 0.00000 0.11023 0.10986 1.68735 A18 1.59431 -0.00023 0.00000 -0.07478 -0.07508 1.51923 A19 1.72792 0.00020 0.00000 -0.06243 -0.06368 1.66425 A20 2.11526 0.00022 0.00000 -0.02429 -0.02455 2.09070 A21 2.09588 -0.00014 0.00000 0.01196 0.01092 2.10680 A22 1.55646 -0.00062 0.00000 0.01796 0.01656 1.57302 A23 1.77003 0.00025 0.00000 -0.00714 -0.00604 1.76399 A24 2.00387 -0.00001 0.00000 0.03351 0.03337 2.03724 A25 1.72934 0.00014 0.00000 0.01188 0.01029 1.73963 A26 2.11052 0.00033 0.00000 -0.00068 -0.00226 2.10827 A27 2.09775 -0.00025 0.00000 -0.01700 -0.01728 2.08047 A28 1.56062 -0.00047 0.00000 0.07909 0.07939 1.64001 A29 1.77708 0.00007 0.00000 -0.03949 -0.03894 1.73813 A30 2.00157 0.00003 0.00000 -0.00195 -0.00147 2.00011 D1 0.00778 -0.00011 0.00000 -0.00029 -0.00006 0.00773 D2 2.96656 -0.00010 0.00000 -0.01848 -0.01824 2.94832 D3 -2.94913 -0.00014 0.00000 0.02400 0.02509 -2.92403 D4 0.00965 -0.00014 0.00000 0.00581 0.00690 0.01655 D5 1.05042 -0.00037 0.00000 0.02966 0.02927 1.07969 D6 -0.60424 0.00003 0.00000 -0.07120 -0.07117 -0.67541 D7 2.96070 -0.00028 0.00000 -0.01674 -0.01721 2.94349 D8 -1.90466 -0.00038 0.00000 0.05139 0.05144 -1.85322 D9 2.72387 0.00002 0.00000 -0.04947 -0.04900 2.67487 D10 0.00562 -0.00029 0.00000 0.00499 0.00496 0.01058 D11 -1.04482 0.00042 0.00000 -0.02502 -0.02376 -1.06858 D12 0.60503 -0.00015 0.00000 -0.04744 -0.04656 0.55847 D13 -2.94491 0.00003 0.00000 0.02087 0.02177 -2.92314 D14 1.91198 0.00041 0.00000 -0.04735 -0.04668 1.86529 D15 -2.72136 -0.00015 0.00000 -0.06977 -0.06948 -2.79084 D16 0.01189 0.00003 0.00000 -0.00146 -0.00115 0.01074 D17 0.02862 -0.00017 0.00000 -0.04011 -0.04025 -0.01163 D18 2.71555 -0.00002 0.00000 -0.08086 -0.08079 2.63476 D19 -1.76061 0.00003 0.00000 -0.18502 -0.18480 -1.94541 D20 -2.67632 -0.00016 0.00000 -0.10556 -0.10572 -2.78205 D21 0.01062 -0.00001 0.00000 -0.14631 -0.14627 -0.13566 D22 1.81763 0.00004 0.00000 -0.25048 -0.25028 1.56736 D23 1.81666 -0.00022 0.00000 0.03415 0.03365 1.85030 D24 -1.77959 -0.00007 0.00000 -0.00660 -0.00690 -1.78649 D25 0.02743 -0.00002 0.00000 -0.11077 -0.11090 -0.08348 D26 3.01835 0.00006 0.00000 0.19052 0.19061 -3.07422 D27 0.89813 -0.00007 0.00000 0.21702 0.21738 1.11551 D28 -1.11194 0.00006 0.00000 0.17941 0.18015 -0.93179 D29 -1.24979 -0.00001 0.00000 0.20431 0.20322 -1.04658 D30 2.91317 -0.00014 0.00000 0.23081 0.22999 -3.14003 D31 0.90309 -0.00002 0.00000 0.19320 0.19276 1.09585 D32 0.88352 0.00015 0.00000 0.12978 0.12998 1.01350 D33 -1.23670 0.00002 0.00000 0.15628 0.15675 -1.07995 D34 3.03641 0.00015 0.00000 0.11867 0.11952 -3.12726 D35 -0.93030 -0.00025 0.00000 0.05816 0.05801 -0.87230 D36 1.18597 0.00002 0.00000 0.07278 0.07397 1.25995 D37 -3.08799 -0.00005 0.00000 0.08525 0.08543 -3.00256 D38 -3.06577 -0.00010 0.00000 0.00293 0.00073 -3.06504 D39 -0.94949 0.00017 0.00000 0.01755 0.01670 -0.93280 D40 1.05973 0.00010 0.00000 0.03002 0.02816 1.08788 D41 1.20515 -0.00004 0.00000 -0.00217 -0.00172 1.20344 D42 -2.96175 0.00023 0.00000 0.01245 0.01425 -2.94751 D43 -0.95253 0.00015 0.00000 0.02492 0.02571 -0.92682 Item Value Threshold Converged? Maximum Force 0.003746 0.000015 NO RMS Force 0.000461 0.000010 NO Maximum Displacement 0.340839 0.000060 NO RMS Displacement 0.084931 0.000040 NO Predicted change in Energy=-1.488253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248675 -0.038707 0.662882 2 6 0 -0.764679 1.292406 0.615203 3 1 0 -0.841897 -0.834747 1.137124 4 1 0 -1.749866 1.477921 1.068514 5 6 0 1.459892 2.088834 1.847007 6 1 0 2.036935 2.971312 1.547486 7 1 0 0.589804 2.272222 2.494812 8 6 0 1.990312 0.820110 1.815673 9 1 0 3.022138 0.658854 1.472385 10 1 0 1.606069 0.077803 2.534716 11 6 0 0.053582 2.337177 0.234551 12 1 0 0.856147 2.163878 -0.495367 13 1 0 -0.258975 3.377117 0.386116 14 6 0 1.074926 -0.285056 0.347845 15 1 0 1.569170 0.256357 -0.474581 16 1 0 1.503662 -1.272710 0.568111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428424 0.000000 3 H 1.100226 2.191608 0.000000 4 H 2.172158 1.100227 2.485467 0.000000 5 C 2.974523 2.664649 3.788072 3.358841 0.000000 6 H 3.881592 3.396603 4.789797 4.098718 1.096111 7 H 3.065845 2.515470 3.680535 2.852945 1.100153 8 C 2.660744 3.042066 3.349685 3.870387 1.375496 9 H 3.440946 3.933971 4.156202 4.858601 2.150767 10 H 2.637691 3.283327 2.962861 3.920762 2.130389 11 C 2.433033 1.380576 3.417253 2.164772 2.153926 12 H 2.722784 2.149396 3.813152 3.115696 2.420094 13 H 3.427034 2.157368 4.317825 2.509058 2.597765 14 C 1.382699 2.438035 2.144605 3.406890 2.833909 15 H 2.164589 2.776306 3.098603 3.858673 2.959677 16 H 2.145327 3.424530 2.453005 4.289734 3.596869 6 7 8 9 10 6 H 0.000000 7 H 1.865567 0.000000 8 C 2.168356 2.128681 0.000000 9 H 2.514702 3.092663 1.099325 0.000000 10 H 3.087501 2.418648 1.102581 1.863175 0.000000 11 C 2.461629 2.323905 2.924442 3.627854 3.578511 12 H 2.493884 3.003972 2.903954 3.290693 3.754397 13 H 2.604738 2.527414 3.693401 4.397117 4.356644 14 C 3.601185 3.374090 2.052765 2.438687 2.279514 15 H 3.417388 3.720237 2.395922 2.462478 3.014815 16 H 4.388083 4.136889 2.484579 2.618095 2.387866 11 12 13 14 15 11 C 0.000000 12 H 1.098601 0.000000 13 H 1.096422 1.868812 0.000000 14 C 2.816395 2.599259 3.897726 0.000000 15 H 2.670147 2.036534 3.717803 1.101721 0.000000 16 H 3.904520 3.655188 4.976033 1.098996 1.851902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808701 1.151493 0.301829 2 6 0 1.431517 -0.133992 0.296945 3 1 0 1.054010 1.871084 1.097134 4 1 0 2.140271 -0.364425 1.106308 5 6 0 -1.009438 -1.202675 0.294839 6 1 0 -1.306159 -2.037264 -0.350821 7 1 0 -0.487633 -1.468530 1.226170 8 6 0 -1.604746 0.034714 0.214440 9 1 0 -2.400016 0.220633 -0.521424 10 1 0 -1.646346 0.652178 1.126960 11 6 0 0.970205 -1.121795 -0.550066 12 1 0 0.545273 -0.849434 -1.525861 13 1 0 1.294499 -2.161840 -0.426448 14 6 0 -0.269370 1.407024 -0.525410 15 1 0 -0.303133 1.001816 -1.549351 16 1 0 -0.851983 2.327167 -0.378133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3720357 3.9277137 2.5074413 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6239144113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979724 0.004443 -0.002378 -0.200289 Ang= 23.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.116016038180 A.U. after 15 cycles NFock= 14 Conv=0.96D-09 -V/T= 1.0054 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 -0.011431485 0.027809715 -0.001135776 2 6 0.010523214 -0.029167544 0.000303076 3 1 -0.002195925 0.002413951 -0.000365470 4 1 0.000156348 0.000238113 -0.001462153 5 6 -0.007483594 0.007458984 0.000373121 6 1 -0.000169149 -0.000239530 -0.002543972 7 1 0.003010438 0.004029535 0.005316441 8 6 0.003123325 -0.006653637 0.003039571 9 1 -0.000655199 -0.001134824 -0.002274894 10 1 0.003470530 -0.000527310 0.003013084 11 6 -0.001670178 -0.005718985 0.001744472 12 1 0.001518387 0.003658064 -0.000339390 13 1 -0.000195534 0.000508579 -0.001565598 14 6 -0.000278941 -0.001893594 -0.004839319 15 1 0.001718413 0.000935877 0.002105264 16 1 0.000559351 -0.001717393 -0.001368456 ------------------------------------------------------------------- Cartesian Forces: Max 0.029167544 RMS 0.006832757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029325269 RMS 0.003873123 Search for a saddle point. Step number 27 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 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09244 0.00077 0.00752 0.00927 0.01377 Eigenvalues --- 0.01464 0.01597 0.02431 0.02646 0.02904 Eigenvalues --- 0.02975 0.03253 0.03308 0.04302 0.04387 Eigenvalues --- 0.04664 0.04910 0.05375 0.05696 0.05861 Eigenvalues --- 0.05996 0.06209 0.07419 0.08059 0.10019 Eigenvalues --- 0.11176 0.13629 0.17363 0.30469 0.30705 Eigenvalues --- 0.30883 0.32120 0.32175 0.33926 0.36668 Eigenvalues --- 0.38687 0.38804 0.41588 0.42289 0.52049 Eigenvalues --- 0.57775 0.59093 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58103 0.56375 0.20635 -0.18655 -0.16012 D6 R1 D12 D9 D15 1 0.15601 0.14635 -0.13899 0.13444 -0.12553 RFO step: Lambda0=9.465341393D-05 Lambda=-7.46376205D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05743858 RMS(Int)= 0.00231640 Iteration 2 RMS(Cart)= 0.00227120 RMS(Int)= 0.00048347 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00048345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69933 -0.02933 0.00000 -0.06245 -0.06273 2.63661 R2 2.07913 -0.00072 0.00000 0.00195 0.00195 2.08108 R3 2.61292 0.00414 0.00000 0.00481 0.00435 2.61727 R4 2.07913 -0.00070 0.00000 0.00202 0.00202 2.08115 R5 2.60891 -0.00027 0.00000 0.00257 0.00275 2.61167 R6 2.07135 0.00041 0.00000 0.00217 0.00217 2.07352 R7 2.07899 0.00142 0.00000 0.00170 0.00170 2.08069 R8 2.59931 0.00934 0.00000 0.01984 0.02014 2.61945 R9 4.07033 0.00113 0.00000 -0.01687 -0.01670 4.05363 R10 2.07742 0.00026 0.00000 -0.00045 -0.00045 2.07697 R11 2.08358 0.00111 0.00000 0.00004 0.00004 2.08361 R12 3.87916 0.00409 0.00000 0.08862 0.08862 3.96778 R13 2.07605 0.00076 0.00000 0.00342 0.00342 2.07948 R14 2.07194 0.00032 0.00000 0.00251 0.00251 2.07444 R15 2.08195 -0.00034 0.00000 -0.00105 -0.00105 2.08090 R16 2.07680 0.00149 0.00000 0.00083 0.00083 2.07763 A1 2.08731 -0.00334 0.00000 -0.02738 -0.02741 2.05990 A2 2.09928 0.00080 0.00000 0.00855 0.00831 2.10759 A3 2.07766 0.00291 0.00000 0.02232 0.02237 2.10003 A4 2.05652 0.00010 0.00000 0.00803 0.00770 2.06421 A5 2.09475 0.00141 0.00000 0.01046 0.01092 2.10567 A6 2.11381 -0.00115 0.00000 -0.01560 -0.01587 2.09794 A7 2.02980 -0.00100 0.00000 -0.01130 -0.01040 2.01940 A8 2.13338 0.00136 0.00000 -0.00633 -0.00773 2.12565 A9 1.61714 0.00017 0.00000 -0.04434 -0.04476 1.57238 A10 2.06252 -0.00052 0.00000 0.00545 0.00521 2.06773 A11 1.47587 0.00570 0.00000 0.10046 0.09998 1.57585 A12 1.91885 -0.00523 0.00000 -0.01612 -0.01629 1.90256 A13 2.09943 0.00238 0.00000 0.01123 0.01022 2.10966 A14 2.06206 -0.00094 0.00000 0.00403 0.00341 2.06548 A15 1.91869 -0.00371 0.00000 0.00086 0.00080 1.91949 A16 2.01749 -0.00119 0.00000 -0.00991 -0.00854 2.00896 A17 1.68735 -0.00159 0.00000 -0.07250 -0.07270 1.61464 A18 1.51923 0.00478 0.00000 0.06263 0.06256 1.58178 A19 1.66425 0.00552 0.00000 0.05196 0.05168 1.71592 A20 2.09070 0.00008 0.00000 0.01580 0.01640 2.10710 A21 2.10680 0.00055 0.00000 0.00746 0.00623 2.11303 A22 1.57302 -0.00164 0.00000 -0.02946 -0.03013 1.54289 A23 1.76399 -0.00214 0.00000 0.00942 0.00901 1.77301 A24 2.03724 -0.00128 0.00000 -0.03449 -0.03446 2.00279 A25 1.73963 0.00418 0.00000 0.02357 0.02246 1.76208 A26 2.10827 -0.00133 0.00000 -0.00001 0.00003 2.10830 A27 2.08047 0.00122 0.00000 0.02008 0.01912 2.09959 A28 1.64001 -0.00293 0.00000 -0.08223 -0.08208 1.55793 A29 1.73813 -0.00106 0.00000 0.03270 0.03235 1.77048 A30 2.00011 -0.00012 0.00000 -0.00958 -0.00910 1.99101 D1 0.00773 0.00011 0.00000 -0.00247 -0.00263 0.00509 D2 2.94832 0.00191 0.00000 0.01154 0.01136 2.95967 D3 -2.92403 -0.00226 0.00000 -0.02422 -0.02378 -2.94782 D4 0.01655 -0.00046 0.00000 -0.01021 -0.00979 0.00676 D5 1.07969 0.00099 0.00000 -0.03630 -0.03675 1.04294 D6 -0.67541 0.00220 0.00000 0.04721 0.04721 -0.62820 D7 2.94349 0.00279 0.00000 0.02477 0.02478 2.96828 D8 -1.85322 -0.00063 0.00000 -0.05201 -0.05242 -1.90564 D9 2.67487 0.00059 0.00000 0.03150 0.03154 2.70641 D10 0.01058 0.00118 0.00000 0.00907 0.00911 0.01969 D11 -1.06858 -0.00201 0.00000 0.00919 0.00973 -1.05885 D12 0.55847 -0.00070 0.00000 0.00710 0.00757 0.56604 D13 -2.92314 -0.00316 0.00000 -0.03766 -0.03753 -2.96067 D14 1.86529 0.00002 0.00000 0.02655 0.02682 1.89212 D15 -2.79084 0.00132 0.00000 0.02447 0.02467 -2.76617 D16 0.01074 -0.00114 0.00000 -0.02029 -0.02044 -0.00971 D17 -0.01163 -0.00008 0.00000 -0.01584 -0.01598 -0.02761 D18 2.63476 0.00015 0.00000 -0.00683 -0.00689 2.62788 D19 -1.94541 0.00337 0.00000 0.07155 0.07184 -1.87357 D20 -2.78205 0.00060 0.00000 0.02422 0.02417 -2.75788 D21 -0.13566 0.00083 0.00000 0.03323 0.03326 -0.10239 D22 1.56736 0.00405 0.00000 0.11161 0.11199 1.67935 D23 1.85030 -0.00310 0.00000 -0.08995 -0.08993 1.76038 D24 -1.78649 -0.00287 0.00000 -0.08094 -0.08083 -1.86732 D25 -0.08348 0.00035 0.00000 -0.00256 -0.00210 -0.08558 D26 -3.07422 -0.00170 0.00000 -0.05892 -0.05833 -3.13255 D27 1.11551 -0.00192 0.00000 -0.07453 -0.07379 1.04173 D28 -0.93179 -0.00002 0.00000 -0.03365 -0.03274 -0.96454 D29 -1.04658 -0.00269 0.00000 -0.06608 -0.06656 -1.11314 D30 -3.14003 -0.00290 0.00000 -0.08169 -0.08202 3.06114 D31 1.09585 -0.00100 0.00000 -0.04082 -0.04098 1.05488 D32 1.01350 -0.00163 0.00000 -0.02544 -0.02533 0.98817 D33 -1.07995 -0.00185 0.00000 -0.04105 -0.04078 -1.12074 D34 -3.12726 0.00005 0.00000 -0.00017 0.00026 -3.12700 D35 -0.87230 0.00247 0.00000 0.03257 0.03275 -0.83955 D36 1.25995 0.00117 0.00000 0.01688 0.01705 1.27700 D37 -3.00256 0.00023 0.00000 -0.00595 -0.00637 -3.00893 D38 -3.06504 0.00210 0.00000 0.05789 0.05730 -3.00774 D39 -0.93280 0.00080 0.00000 0.04219 0.04160 -0.89120 D40 1.08788 -0.00014 0.00000 0.01936 0.01818 1.10606 D41 1.20344 0.00279 0.00000 0.06118 0.06204 1.26547 D42 -2.94751 0.00149 0.00000 0.04548 0.04634 -2.90117 D43 -0.92682 0.00055 0.00000 0.02265 0.02292 -0.90390 Item Value Threshold Converged? Maximum Force 0.029325 0.000015 NO RMS Force 0.003873 0.000010 NO Maximum Displacement 0.193970 0.000060 NO RMS Displacement 0.057142 0.000040 NO Predicted change in Energy=-4.185579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276728 -0.046976 0.631944 2 6 0 -0.772297 1.256644 0.591276 3 1 0 -0.917817 -0.830957 1.064553 4 1 0 -1.778611 1.445026 0.997103 5 6 0 1.467079 2.113449 1.864055 6 1 0 2.020142 2.983148 1.487593 7 1 0 0.675417 2.331871 2.597457 8 6 0 2.005477 0.836498 1.833437 9 1 0 3.000520 0.654101 1.403776 10 1 0 1.691301 0.117241 2.607833 11 6 0 0.054097 2.314521 0.262663 12 1 0 0.884931 2.179857 -0.446199 13 1 0 -0.277411 3.353208 0.390266 14 6 0 1.054382 -0.307732 0.351976 15 1 0 1.591892 0.267904 -0.417630 16 1 0 1.476172 -1.305029 0.542375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395231 0.000000 3 H 1.101259 2.145517 0.000000 4 H 2.148271 1.101295 2.434258 0.000000 5 C 3.037498 2.714570 3.872526 3.425332 0.000000 6 H 3.897357 3.403221 4.833007 4.127581 1.097259 7 H 3.229355 2.697546 3.858973 3.061027 1.101052 8 C 2.726274 3.071729 3.452135 3.922893 1.386151 9 H 3.439126 3.906068 4.204026 4.861177 2.166332 10 H 2.793607 3.381429 3.176207 4.049415 2.142038 11 C 2.412983 1.382034 3.388462 2.157370 2.145089 12 H 2.733246 2.162194 3.820638 3.117300 2.383397 13 H 3.408762 2.163537 4.286258 2.502600 2.598519 14 C 1.385001 2.416877 2.161272 3.393258 2.884237 15 H 2.166216 2.754068 3.114964 3.840231 2.937295 16 H 2.159486 3.408839 2.495717 4.285230 3.665094 6 7 8 9 10 6 H 0.000000 7 H 1.861247 0.000000 8 C 2.174380 2.142179 0.000000 9 H 2.528365 3.105784 1.099085 0.000000 10 H 3.094591 2.436538 1.102600 1.857963 0.000000 11 C 2.410985 2.416113 2.908568 3.569390 3.606703 12 H 2.381918 3.054643 2.873496 3.197821 3.772497 13 H 2.572901 2.612030 3.691632 4.365457 4.389181 14 C 3.612784 3.486159 2.099660 2.412232 2.382259 15 H 3.344521 3.767046 2.358315 2.334716 3.030842 16 H 4.424681 4.253424 2.556001 2.627516 2.516992 11 12 13 14 15 11 C 0.000000 12 H 1.100411 0.000000 13 H 1.097747 1.851342 0.000000 14 C 2.807981 2.617995 3.895846 0.000000 15 H 2.648821 2.038670 3.696768 1.101166 0.000000 16 H 3.898934 3.670324 4.979695 1.099437 1.846380 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 1.168450 0.829208 0.296972 2 6 0 1.334560 -0.556027 0.282764 3 1 0 1.684142 1.404136 1.082014 4 1 0 1.968704 -1.013318 1.058392 5 6 0 -1.364312 -0.847514 0.286113 6 1 0 -1.848945 -1.530004 -0.423335 7 1 0 -1.073680 -1.289806 1.251631 8 6 0 -1.539608 0.525633 0.214315 9 1 0 -2.154233 0.975074 -0.578293 10 1 0 -1.477816 1.110697 1.146843 11 6 0 0.552835 -1.350945 -0.533954 12 1 0 0.199254 -0.980205 -1.507832 13 1 0 0.556149 -2.443935 -0.431920 14 6 0 0.212247 1.436101 -0.500263 15 1 0 -0.012819 1.047404 -1.505662 16 1 0 -0.025786 2.501221 -0.367520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4056925 3.8306220 2.4586066 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2223854365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987045 -0.004081 0.000633 0.160388 Ang= -18.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.112289286592 A.U. after 15 cycles NFock= 14 Conv=0.61D-09 -V/T= 1.0052 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 0.002912197 -0.002274763 0.001394660 2 6 0.000366518 0.003706702 0.000406943 3 1 0.000760243 -0.001088957 -0.000441692 4 1 -0.000447350 0.000772310 -0.000861441 5 6 -0.002712471 -0.004382124 -0.000910484 6 1 0.000574327 -0.000674304 -0.001422492 7 1 0.001238238 0.001873183 0.000131030 8 6 -0.002533067 0.002552374 0.003137583 9 1 -0.000279054 0.000679176 -0.001004263 10 1 0.000657175 -0.000662672 -0.001443893 11 6 0.001181258 -0.000015386 0.001450330 12 1 0.000110711 0.001163117 -0.000481194 13 1 -0.000898576 -0.000386889 0.000487282 14 6 -0.000568199 -0.001526780 -0.001158435 15 1 0.000344573 0.000181826 -0.000093184 16 1 -0.000706525 0.000083187 0.000809250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004382124 RMS 0.001494999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004619276 RMS 0.000856056 Search for a saddle point. Step number 28 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 14 15 17 18 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09216 0.00166 0.00922 0.00977 0.01322 Eigenvalues --- 0.01453 0.01619 0.02290 0.02640 0.02780 Eigenvalues --- 0.02924 0.03253 0.03313 0.04394 0.04443 Eigenvalues --- 0.04760 0.05142 0.05596 0.05809 0.05913 Eigenvalues --- 0.06088 0.06387 0.07394 0.08381 0.10047 Eigenvalues --- 0.11259 0.13616 0.17324 0.30705 0.30831 Eigenvalues --- 0.31162 0.32124 0.32180 0.33935 0.38097 Eigenvalues --- 0.38689 0.38818 0.41588 0.42500 0.52365 Eigenvalues --- 0.57919 0.59156 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.57745 0.56541 0.20785 -0.18735 -0.16088 D6 R1 D12 D9 D15 1 0.15669 0.14721 -0.13834 0.13389 -0.12483 RFO step: Lambda0=1.957339416D-07 Lambda=-1.64011328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03923851 RMS(Int)= 0.00146087 Iteration 2 RMS(Cart)= 0.00143447 RMS(Int)= 0.00029217 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00029216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63661 0.00462 0.00000 0.01087 0.01096 2.64756 R2 2.08108 0.00016 0.00000 0.00187 0.00187 2.08294 R3 2.61727 -0.00180 0.00000 -0.00943 -0.00952 2.60776 R4 2.08115 0.00022 0.00000 0.00151 0.00151 2.08265 R5 2.61167 -0.00094 0.00000 -0.00157 -0.00140 2.61026 R6 2.07352 0.00024 0.00000 0.00799 0.00799 2.08151 R7 2.08069 -0.00043 0.00000 -0.00412 -0.00412 2.07657 R8 2.61945 -0.00250 0.00000 -0.01149 -0.01157 2.60787 R9 4.05363 -0.00210 0.00000 -0.07411 -0.07435 3.97928 R10 2.07697 0.00003 0.00000 0.00330 0.00330 2.08027 R11 2.08361 -0.00077 0.00000 -0.00817 -0.00817 2.07544 R12 3.96778 -0.00056 0.00000 0.04594 0.04611 4.01390 R13 2.07948 0.00025 0.00000 0.00187 0.00187 2.08135 R14 2.07444 -0.00004 0.00000 0.00245 0.00245 2.07689 R15 2.08090 0.00033 0.00000 0.00011 0.00011 2.08101 R16 2.07763 -0.00021 0.00000 -0.00172 -0.00172 2.07592 A1 2.05990 0.00126 0.00000 0.01473 0.01484 2.07474 A2 2.10759 0.00012 0.00000 0.01259 0.01229 2.11988 A3 2.10003 -0.00134 0.00000 -0.02401 -0.02400 2.07603 A4 2.06421 0.00079 0.00000 0.00852 0.00847 2.07269 A5 2.10567 0.00014 0.00000 0.01256 0.01256 2.11823 A6 2.09794 -0.00090 0.00000 -0.01889 -0.01893 2.07902 A7 2.01940 -0.00014 0.00000 -0.00885 -0.00876 2.01064 A8 2.12565 -0.00064 0.00000 -0.04025 -0.04014 2.08551 A9 1.57238 -0.00075 0.00000 -0.01681 -0.01637 1.55601 A10 2.06773 0.00066 0.00000 0.03533 0.03450 2.10223 A11 1.57585 -0.00006 0.00000 0.03374 0.03249 1.60834 A12 1.90256 0.00103 0.00000 0.01755 0.01660 1.91916 A13 2.10966 -0.00067 0.00000 -0.02023 -0.02064 2.08902 A14 2.06548 0.00094 0.00000 0.04130 0.04085 2.10633 A15 1.91949 0.00087 0.00000 0.00792 0.00750 1.92699 A16 2.00896 -0.00004 0.00000 0.00122 0.00071 2.00967 A17 1.61464 -0.00065 0.00000 -0.05715 -0.05787 1.55677 A18 1.58178 -0.00078 0.00000 0.00152 0.00128 1.58306 A19 1.71592 -0.00135 0.00000 0.00689 0.00658 1.72250 A20 2.10710 0.00024 0.00000 0.00900 0.00885 2.11595 A21 2.11303 -0.00008 0.00000 -0.01938 -0.01954 2.09349 A22 1.54289 0.00053 0.00000 0.01483 0.01479 1.55768 A23 1.77301 0.00084 0.00000 0.01441 0.01469 1.78770 A24 2.00279 -0.00014 0.00000 -0.00204 -0.00234 2.00045 A25 1.76208 -0.00162 0.00000 -0.04156 -0.04135 1.72073 A26 2.10830 0.00008 0.00000 0.00747 0.00671 2.11501 A27 2.09959 0.00003 0.00000 -0.00432 -0.00430 2.09529 A28 1.55793 0.00033 0.00000 -0.00761 -0.00749 1.55044 A29 1.77048 0.00069 0.00000 0.01426 0.01380 1.78429 A30 1.99101 0.00019 0.00000 0.01355 0.01344 2.00445 D1 0.00509 -0.00025 0.00000 -0.00950 -0.00931 -0.00421 D2 2.95967 -0.00015 0.00000 0.00156 0.00192 2.96159 D3 -2.94782 -0.00035 0.00000 -0.02656 -0.02672 -2.97454 D4 0.00676 -0.00026 0.00000 -0.01550 -0.01550 -0.00874 D5 1.04294 -0.00010 0.00000 -0.00341 -0.00339 1.03955 D6 -0.62820 0.00048 0.00000 0.02947 0.02954 -0.59866 D7 2.96828 -0.00036 0.00000 -0.01652 -0.01637 2.95190 D8 -1.90564 -0.00050 0.00000 -0.02514 -0.02501 -1.93066 D9 2.70641 0.00009 0.00000 0.00774 0.00791 2.71432 D10 0.01969 -0.00075 0.00000 -0.03826 -0.03800 -0.01830 D11 -1.05885 0.00014 0.00000 0.00868 0.00873 -1.05012 D12 0.56604 -0.00001 0.00000 0.03189 0.03190 0.59795 D13 -2.96067 0.00006 0.00000 -0.00666 -0.00646 -2.96714 D14 1.89212 0.00042 0.00000 0.02296 0.02294 1.91505 D15 -2.76617 0.00028 0.00000 0.04617 0.04611 -2.72006 D16 -0.00971 0.00034 0.00000 0.00762 0.00775 -0.00196 D17 -0.02761 -0.00013 0.00000 0.00383 0.00398 -0.02363 D18 2.62788 0.00041 0.00000 0.05571 0.05567 2.68355 D19 -1.87357 0.00044 0.00000 0.08270 0.08296 -1.79061 D20 -2.75788 0.00021 0.00000 0.04360 0.04392 -2.71396 D21 -0.10239 0.00075 0.00000 0.09549 0.09561 -0.00678 D22 1.67935 0.00078 0.00000 0.12248 0.12290 1.80225 D23 1.76038 -0.00066 0.00000 -0.02482 -0.02477 1.73561 D24 -1.86732 -0.00012 0.00000 0.02706 0.02692 -1.84040 D25 -0.08558 -0.00009 0.00000 0.05405 0.05420 -0.03137 D26 -3.13255 -0.00062 0.00000 -0.10322 -0.10312 3.04751 D27 1.04173 -0.00088 0.00000 -0.11498 -0.11493 0.92680 D28 -0.96454 -0.00091 0.00000 -0.11699 -0.11699 -1.08152 D29 -1.11314 -0.00077 0.00000 -0.11203 -0.11213 -1.22527 D30 3.06114 -0.00102 0.00000 -0.12380 -0.12394 2.93720 D31 1.05488 -0.00105 0.00000 -0.12580 -0.12599 0.92888 D32 0.98817 0.00014 0.00000 -0.05672 -0.05647 0.93170 D33 -1.12074 -0.00012 0.00000 -0.06849 -0.06828 -1.18901 D34 -3.12700 -0.00015 0.00000 -0.07049 -0.07033 3.08585 D35 -0.83955 -0.00037 0.00000 -0.03903 -0.03877 -0.87832 D36 1.27700 -0.00038 0.00000 -0.03732 -0.03690 1.24009 D37 -3.00893 -0.00006 0.00000 -0.02399 -0.02371 -3.03264 D38 -3.00774 0.00041 0.00000 0.00779 0.00786 -2.99989 D39 -0.89120 0.00040 0.00000 0.00951 0.00972 -0.88148 D40 1.10606 0.00073 0.00000 0.02284 0.02292 1.12898 D41 1.26547 0.00051 0.00000 0.00836 0.00827 1.27374 D42 -2.90117 0.00051 0.00000 0.01008 0.01013 -2.89103 D43 -0.90390 0.00083 0.00000 0.02341 0.02332 -0.88058 Item Value Threshold Converged? Maximum Force 0.004619 0.000015 NO RMS Force 0.000856 0.000010 NO Maximum Displacement 0.181415 0.000060 NO RMS Displacement 0.039273 0.000040 NO Predicted change in Energy=-9.601150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257730 -0.057471 0.624262 2 6 0 -0.756787 1.251404 0.598292 3 1 0 -0.890389 -0.860239 1.036877 4 1 0 -1.770271 1.440235 0.987911 5 6 0 1.454531 2.119916 1.854089 6 1 0 2.043776 2.938967 1.412247 7 1 0 0.718173 2.427872 2.609377 8 6 0 1.969168 0.839454 1.860418 9 1 0 2.952130 0.644586 1.404740 10 1 0 1.655806 0.113249 2.622414 11 6 0 0.056693 2.325087 0.292642 12 1 0 0.877775 2.230517 -0.435346 13 1 0 -0.310876 3.350665 0.437483 14 6 0 1.063930 -0.330185 0.335909 15 1 0 1.617275 0.258051 -0.412745 16 1 0 1.475341 -1.329336 0.533908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401030 0.000000 3 H 1.102246 2.160843 0.000000 4 H 2.159431 1.102093 2.463487 0.000000 5 C 3.030730 2.687241 3.879150 3.407576 0.000000 6 H 3.859597 3.369503 4.814997 4.119856 1.101489 7 H 3.327160 2.757544 3.983955 3.130005 1.098872 8 C 2.700302 3.032078 3.426987 3.886593 1.380026 9 H 3.377163 3.843781 4.143039 4.807064 2.149724 10 H 2.771891 3.348594 3.153524 4.021256 2.158135 11 C 2.425987 1.381292 3.405459 2.145730 2.105744 12 H 2.765326 2.167686 3.853131 3.108433 2.363555 13 H 3.413664 2.152114 4.292648 2.466282 2.576466 14 C 1.379966 2.425960 2.142820 3.404730 2.908682 15 H 2.165776 2.764981 3.104893 3.851605 2.937952 16 H 2.151590 3.412736 2.463678 4.290762 3.693325 6 7 8 9 10 6 H 0.000000 7 H 1.857838 0.000000 8 C 2.148110 2.156154 0.000000 9 H 2.467659 3.101906 1.100831 0.000000 10 H 3.098340 2.497360 1.098276 1.856207 0.000000 11 C 2.361962 2.411509 2.884889 3.527661 3.588486 12 H 2.296750 3.055284 2.897710 3.194376 3.799744 13 H 2.581482 2.574415 3.678250 4.348063 4.372943 14 C 3.578541 3.590972 2.124062 2.378629 2.403135 15 H 3.271056 3.827496 2.372578 2.287903 3.038856 16 H 4.394657 4.358611 2.589816 2.614503 2.544696 11 12 13 14 15 11 C 0.000000 12 H 1.101402 0.000000 13 H 1.099044 1.851879 0.000000 14 C 2.840223 2.680799 3.930530 0.000000 15 H 2.684330 2.106654 3.742315 1.101225 0.000000 16 H 3.927541 3.737525 5.010218 1.098529 1.853672 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 1.292919 0.611177 0.294227 2 6 0 1.192682 -0.786233 0.285010 3 1 0 1.909985 1.095442 1.068606 4 1 0 1.737548 -1.361938 1.050708 5 6 0 -1.487601 -0.594248 0.262903 6 1 0 -2.062813 -1.112754 -0.520400 7 1 0 -1.381026 -1.145508 1.207506 8 6 0 -1.401434 0.782946 0.243323 9 1 0 -1.888592 1.348327 -0.565905 10 1 0 -1.231837 1.347114 1.170233 11 6 0 0.276917 -1.436059 -0.519395 12 1 0 0.007647 -1.041914 -1.511982 13 1 0 0.101756 -2.513516 -0.391720 14 6 0 0.488817 1.396220 -0.506668 15 1 0 0.176469 1.057958 -1.507025 16 1 0 0.457058 2.483963 -0.356426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3519967 3.8947439 2.4639645 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2755746589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995697 -0.002226 0.001596 0.092629 Ang= -10.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111848065523 A.U. after 15 cycles NFock= 14 Conv=0.30D-09 -V/T= 1.0052 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 -0.002999300 0.002608795 -0.000221965 2 6 -0.000064064 -0.003931980 -0.000124528 3 1 -0.000946175 0.001160860 0.000273422 4 1 0.000090161 -0.001141330 0.000148147 5 6 0.000955145 0.003759779 -0.000406056 6 1 0.000125610 0.000342286 0.000827264 7 1 -0.000510920 -0.000298689 0.000135241 8 6 0.002756679 -0.002966815 -0.000647700 9 1 0.000476494 0.000076819 0.000782715 10 1 -0.000752037 -0.000067350 0.000532740 11 6 0.000090777 -0.000859032 -0.001160463 12 1 -0.000219657 -0.000048211 -0.000012269 13 1 0.000240043 -0.000004901 0.000468349 14 6 0.000430187 0.001543117 -0.001015855 15 1 0.000070993 -0.000187588 0.000274147 16 1 0.000256064 0.000014239 0.000146811 ------------------------------------------------------------------- Cartesian Forces: Max 0.003931980 RMS 0.001259316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005188585 RMS 0.000874263 Search for a saddle point. Step number 29 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 11 12 14 17 18 21 22 23 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09220 0.00167 0.00861 0.01181 0.01400 Eigenvalues --- 0.01605 0.01644 0.02623 0.02749 0.02908 Eigenvalues --- 0.03046 0.03180 0.03266 0.04354 0.04466 Eigenvalues --- 0.04735 0.05181 0.05527 0.05774 0.05935 Eigenvalues --- 0.06098 0.06390 0.07536 0.09172 0.09976 Eigenvalues --- 0.11296 0.13599 0.17425 0.30706 0.30838 Eigenvalues --- 0.31427 0.32125 0.32183 0.33942 0.38690 Eigenvalues --- 0.38819 0.39210 0.41590 0.42732 0.52659 Eigenvalues --- 0.57954 0.59179 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58176 0.56063 0.20837 -0.18743 -0.16396 D6 R1 D12 D9 D15 1 0.15576 0.15019 -0.13946 0.13602 -0.12901 RFO step: Lambda0=1.621561184D-06 Lambda=-3.86673488D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01560349 RMS(Int)= 0.00016792 Iteration 2 RMS(Cart)= 0.00018748 RMS(Int)= 0.00005374 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64756 -0.00519 0.00000 -0.00676 -0.00674 2.64082 R2 2.08294 -0.00020 0.00000 -0.00075 -0.00075 2.08220 R3 2.60776 0.00194 0.00000 0.00373 0.00380 2.61156 R4 2.08265 -0.00023 0.00000 -0.00052 -0.00052 2.08214 R5 2.61026 0.00112 0.00000 0.00173 0.00167 2.61194 R6 2.08151 -0.00001 0.00000 -0.00223 -0.00223 2.07928 R7 2.07657 0.00035 0.00000 0.00126 0.00126 2.07783 R8 2.60787 0.00290 0.00000 0.00624 0.00623 2.61410 R9 3.97928 0.00144 0.00000 0.02333 0.02331 4.00259 R10 2.08027 0.00009 0.00000 -0.00112 -0.00112 2.07915 R11 2.07544 0.00063 0.00000 0.00236 0.00236 2.07780 R12 4.01390 0.00089 0.00000 -0.00676 -0.00676 4.00714 R13 2.08135 -0.00015 0.00000 -0.00117 -0.00117 2.08018 R14 2.07689 -0.00002 0.00000 -0.00029 -0.00029 2.07660 R15 2.08101 -0.00025 0.00000 -0.00082 -0.00082 2.08019 R16 2.07592 0.00011 0.00000 0.00064 0.00064 2.07656 A1 2.07474 -0.00139 0.00000 -0.00894 -0.00896 2.06578 A2 2.11988 -0.00026 0.00000 -0.00448 -0.00444 2.11544 A3 2.07603 0.00164 0.00000 0.01259 0.01256 2.08859 A4 2.07269 -0.00107 0.00000 -0.00765 -0.00760 2.06508 A5 2.11823 -0.00024 0.00000 -0.00312 -0.00322 2.11501 A6 2.07902 0.00130 0.00000 0.01050 0.01055 2.08957 A7 2.01064 -0.00008 0.00000 0.00225 0.00238 2.01301 A8 2.08551 0.00026 0.00000 0.00738 0.00739 2.09289 A9 1.55601 0.00096 0.00000 0.01825 0.01816 1.57417 A10 2.10223 -0.00016 0.00000 -0.00722 -0.00738 2.09485 A11 1.60834 0.00004 0.00000 -0.02133 -0.02134 1.58700 A12 1.91916 -0.00096 0.00000 -0.00132 -0.00149 1.91767 A13 2.08902 0.00018 0.00000 0.00405 0.00404 2.09306 A14 2.10633 -0.00031 0.00000 -0.01072 -0.01071 2.09562 A15 1.92699 -0.00127 0.00000 -0.00680 -0.00690 1.92009 A16 2.00967 0.00009 0.00000 0.00270 0.00264 2.01231 A17 1.55677 0.00097 0.00000 0.01671 0.01680 1.57357 A18 1.58306 0.00050 0.00000 0.00135 0.00124 1.58430 A19 1.72250 0.00165 0.00000 0.01213 0.01212 1.73462 A20 2.11595 -0.00001 0.00000 0.00019 0.00015 2.11610 A21 2.09349 -0.00026 0.00000 0.00061 0.00070 2.09419 A22 1.55768 -0.00039 0.00000 -0.00659 -0.00660 1.55108 A23 1.78770 -0.00106 0.00000 -0.01413 -0.01412 1.77358 A24 2.00045 0.00016 0.00000 0.00230 0.00222 2.00267 A25 1.72073 0.00171 0.00000 0.01392 0.01388 1.73461 A26 2.11501 0.00018 0.00000 0.00105 0.00105 2.11606 A27 2.09529 -0.00030 0.00000 -0.00128 -0.00127 2.09401 A28 1.55044 -0.00050 0.00000 -0.00091 -0.00092 1.54952 A29 1.78429 -0.00101 0.00000 -0.00891 -0.00890 1.77539 A30 2.00445 0.00001 0.00000 -0.00165 -0.00166 2.00279 D1 -0.00421 0.00011 0.00000 0.00522 0.00524 0.00103 D2 2.96159 0.00024 0.00000 0.00450 0.00454 2.96612 D3 -2.97454 0.00001 0.00000 0.00960 0.00959 -2.96495 D4 -0.00874 0.00015 0.00000 0.00888 0.00888 0.00014 D5 1.03955 0.00028 0.00000 0.00086 0.00084 1.04040 D6 -0.59866 -0.00021 0.00000 -0.00684 -0.00687 -0.60553 D7 2.95190 0.00009 0.00000 -0.00111 -0.00114 2.95076 D8 -1.93066 0.00047 0.00000 0.00731 0.00733 -1.92333 D9 2.71432 -0.00002 0.00000 -0.00040 -0.00038 2.71394 D10 -0.01830 0.00028 0.00000 0.00533 0.00535 -0.01296 D11 -1.05012 -0.00019 0.00000 0.00593 0.00595 -1.04417 D12 0.59795 0.00037 0.00000 0.00567 0.00567 0.60362 D13 -2.96714 0.00009 0.00000 0.01473 0.01473 -2.95241 D14 1.91505 -0.00029 0.00000 0.00341 0.00343 1.91849 D15 -2.72006 0.00027 0.00000 0.00316 0.00315 -2.71691 D16 -0.00196 -0.00001 0.00000 0.01221 0.01220 0.01025 D17 -0.02363 0.00002 0.00000 0.01986 0.01985 -0.00378 D18 2.68355 -0.00004 0.00000 0.01008 0.01007 2.69361 D19 -1.79061 -0.00046 0.00000 0.00140 0.00134 -1.78927 D20 -2.71396 0.00000 0.00000 0.01320 0.01320 -2.70076 D21 -0.00678 -0.00006 0.00000 0.00343 0.00342 -0.00336 D22 1.80225 -0.00048 0.00000 -0.00526 -0.00531 1.79694 D23 1.73561 0.00072 0.00000 0.04523 0.04516 1.78076 D24 -1.84040 0.00066 0.00000 0.03546 0.03537 -1.80503 D25 -0.03137 0.00024 0.00000 0.02677 0.02664 -0.00473 D26 3.04751 0.00028 0.00000 -0.00801 -0.00801 3.03950 D27 0.92680 0.00022 0.00000 -0.00802 -0.00794 0.91885 D28 -1.08152 0.00025 0.00000 -0.00757 -0.00757 -1.08909 D29 -1.22527 0.00023 0.00000 -0.00515 -0.00527 -1.23054 D30 2.93720 0.00017 0.00000 -0.00516 -0.00521 2.93199 D31 0.92888 0.00020 0.00000 -0.00472 -0.00484 0.92405 D32 0.93170 -0.00021 0.00000 -0.02332 -0.02337 0.90833 D33 -1.18901 -0.00027 0.00000 -0.02333 -0.02331 -1.21232 D34 3.08585 -0.00024 0.00000 -0.02288 -0.02293 3.06292 D35 -0.87832 0.00010 0.00000 -0.02137 -0.02144 -0.89976 D36 1.24009 0.00032 0.00000 -0.01951 -0.01953 1.22056 D37 -3.03264 0.00013 0.00000 -0.02212 -0.02212 -3.05476 D38 -2.99989 -0.00025 0.00000 -0.03149 -0.03153 -3.03142 D39 -0.88148 -0.00003 0.00000 -0.02963 -0.02962 -0.91109 D40 1.12898 -0.00021 0.00000 -0.03224 -0.03221 1.09677 D41 1.27374 -0.00034 0.00000 -0.03429 -0.03437 1.23937 D42 -2.89103 -0.00012 0.00000 -0.03243 -0.03245 -2.92349 D43 -0.88058 -0.00031 0.00000 -0.03504 -0.03505 -0.91563 Item Value Threshold Converged? Maximum Force 0.005189 0.000015 NO RMS Force 0.000874 0.000010 NO Maximum Displacement 0.056453 0.000060 NO RMS Displacement 0.015610 0.000040 NO Predicted change in Energy=-1.960560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263088 -0.059189 0.618169 2 6 0 -0.766069 1.244444 0.596996 3 1 0 -0.900495 -0.859548 1.027085 4 1 0 -1.779904 1.420006 0.991108 5 6 0 1.474371 2.124716 1.844860 6 1 0 2.069764 2.938685 1.404816 7 1 0 0.730789 2.436665 2.592363 8 6 0 1.975552 0.835507 1.863227 9 1 0 2.966956 0.625896 1.434614 10 1 0 1.633520 0.122275 2.626949 11 6 0 0.046642 2.320190 0.292556 12 1 0 0.863106 2.229591 -0.440183 13 1 0 -0.315789 3.345110 0.452988 14 6 0 1.064511 -0.319109 0.335703 15 1 0 1.616432 0.274144 -0.409394 16 1 0 1.482250 -1.316610 0.530620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397461 0.000000 3 H 1.101850 2.151704 0.000000 4 H 2.151240 1.101820 2.443568 0.000000 5 C 3.048438 2.711386 3.900587 3.437413 0.000000 6 H 3.879208 3.400731 4.836496 4.159024 1.100307 7 H 3.333844 2.764681 3.997024 3.146615 1.099540 8 C 2.713330 3.047467 3.441510 3.899446 1.383322 9 H 3.401339 3.875524 4.162908 4.833217 2.154664 10 H 2.768618 3.337364 3.153533 4.001443 2.155635 11 C 2.421446 1.382177 3.398137 2.152806 2.118081 12 H 2.761691 2.168056 3.847850 3.112800 2.367712 13 H 3.408712 2.153204 4.283762 2.477747 2.575138 14 C 1.381978 2.421569 2.152053 3.397760 2.901348 15 H 2.167854 2.762356 3.111856 3.848311 2.920009 16 H 2.152899 3.408569 2.476460 4.282845 3.683750 6 7 8 9 10 6 H 0.000000 7 H 1.858802 0.000000 8 C 2.154616 2.155175 0.000000 9 H 2.480894 3.101566 1.100240 0.000000 10 H 3.100981 2.484455 1.099526 1.858320 0.000000 11 C 2.390122 2.402235 2.896892 3.564150 3.577486 12 H 2.315784 3.042485 2.913194 3.242358 3.800212 13 H 2.600388 2.549023 3.679283 4.374257 4.348859 14 C 3.573060 3.577453 2.120487 2.391639 2.401749 15 H 3.255248 3.804129 2.368312 2.312576 3.040187 16 H 4.383711 4.347706 2.578914 2.606700 2.547129 11 12 13 14 15 11 C 0.000000 12 H 1.100785 0.000000 13 H 1.098888 1.852547 0.000000 14 C 2.829102 2.671785 3.917331 0.000000 15 H 2.672690 2.095762 3.729344 1.100789 0.000000 16 H 3.917136 3.728450 4.997059 1.098866 1.852601 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 1.264347 0.683697 0.286686 2 6 0 1.246918 -0.713655 0.285610 3 1 0 1.860956 1.199102 1.056420 4 1 0 1.829894 -1.244268 1.055412 5 6 0 -1.464015 -0.675687 0.253732 6 1 0 -2.016267 -1.219929 -0.526969 7 1 0 -1.313617 -1.225642 1.193901 8 6 0 -1.448641 0.707546 0.250857 9 1 0 -1.985648 1.260766 -0.534063 10 1 0 -1.289232 1.258689 1.188827 11 6 0 0.365616 -1.417719 -0.513148 12 1 0 0.074455 -1.046014 -1.507526 13 1 0 0.241674 -2.500489 -0.372417 14 6 0 0.401142 1.411158 -0.510522 15 1 0 0.101991 1.049567 -1.506261 16 1 0 0.303586 2.496184 -0.366616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763673 3.8565036 2.4527850 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1878508873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 0.000767 -0.001299 -0.028689 Ang= 3.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656576070 A.U. after 14 cycles NFock= 13 Conv=0.67D-09 -V/T= 1.0052 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 0.000114881 0.000068339 -0.000042655 2 6 0.000226028 0.000014249 -0.000088669 3 1 0.000068850 -0.000028378 0.000055596 4 1 0.000021817 0.000165516 -0.000032574 5 6 0.000097973 -0.000489850 -0.000183662 6 1 -0.000088054 0.000033420 0.000054803 7 1 0.000038755 0.000027649 0.000054203 8 6 -0.000108705 0.000248294 -0.000098849 9 1 0.000015569 -0.000038979 0.000073074 10 1 -0.000055241 0.000031817 0.000015334 11 6 -0.000164197 -0.000176287 0.000165312 12 1 -0.000051412 -0.000023896 -0.000040259 13 1 -0.000007841 -0.000001321 -0.000000506 14 6 -0.000135296 0.000143073 0.000014164 15 1 -0.000018644 -0.000003038 0.000020394 16 1 0.000045519 0.000029392 0.000034293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489850 RMS 0.000115968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383081 RMS 0.000073558 Search for a saddle point. Step number 30 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 11 12 14 17 18 21 22 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09245 0.00089 0.00871 0.01186 0.01419 Eigenvalues --- 0.01610 0.01681 0.02672 0.02773 0.02921 Eigenvalues --- 0.03020 0.03188 0.03292 0.04375 0.04551 Eigenvalues --- 0.04740 0.05206 0.05577 0.05783 0.05932 Eigenvalues --- 0.06100 0.06438 0.07586 0.09261 0.09998 Eigenvalues --- 0.11361 0.13607 0.17397 0.30706 0.30838 Eigenvalues --- 0.31487 0.32127 0.32191 0.33942 0.38693 Eigenvalues --- 0.38820 0.39450 0.41590 0.42839 0.52746 Eigenvalues --- 0.58001 0.59171 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58239 0.56049 0.20701 -0.18648 -0.16493 D6 R1 D12 D9 D15 1 0.15621 0.15133 -0.14002 0.13664 -0.12956 RFO step: Lambda0=5.965877098D-10 Lambda=-8.92737873D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00821566 RMS(Int)= 0.00003782 Iteration 2 RMS(Cart)= 0.00004606 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64082 -0.00006 0.00000 0.00022 0.00023 2.64105 R2 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 R3 2.61156 -0.00018 0.00000 -0.00038 -0.00037 2.61119 R4 2.08214 -0.00001 0.00000 0.00012 0.00012 2.08226 R5 2.61194 -0.00037 0.00000 -0.00117 -0.00116 2.61078 R6 2.07928 -0.00004 0.00000 -0.00034 -0.00034 2.07894 R7 2.07783 0.00002 0.00000 0.00053 0.00053 2.07836 R8 2.61410 -0.00038 0.00000 -0.00188 -0.00189 2.61221 R9 4.00259 -0.00004 0.00000 0.00467 0.00467 4.00726 R10 2.07915 -0.00001 0.00000 -0.00015 -0.00015 2.07900 R11 2.07780 0.00001 0.00000 0.00056 0.00056 2.07837 R12 4.00714 -0.00014 0.00000 -0.00531 -0.00532 4.00182 R13 2.08018 -0.00001 0.00000 -0.00013 -0.00013 2.08005 R14 2.07660 0.00000 0.00000 0.00005 0.00005 2.07665 R15 2.08019 -0.00002 0.00000 -0.00015 -0.00015 2.08004 R16 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A1 2.06578 0.00007 0.00000 0.00196 0.00196 2.06774 A2 2.11544 -0.00001 0.00000 -0.00080 -0.00081 2.11463 A3 2.08859 -0.00007 0.00000 -0.00159 -0.00158 2.08700 A4 2.06508 0.00016 0.00000 0.00297 0.00297 2.06806 A5 2.11501 0.00002 0.00000 0.00048 0.00047 2.11548 A6 2.08957 -0.00018 0.00000 -0.00361 -0.00361 2.08596 A7 2.01301 -0.00004 0.00000 -0.00194 -0.00194 2.01107 A8 2.09289 0.00003 0.00000 0.00268 0.00269 2.09558 A9 1.57417 -0.00004 0.00000 0.00113 0.00114 1.57532 A10 2.09485 -0.00001 0.00000 -0.00082 -0.00082 2.09403 A11 1.58700 -0.00002 0.00000 -0.00448 -0.00446 1.58254 A12 1.91767 0.00008 0.00000 0.00298 0.00292 1.92059 A13 2.09306 0.00003 0.00000 0.00293 0.00293 2.09599 A14 2.09562 -0.00004 0.00000 -0.00322 -0.00321 2.09241 A15 1.92009 -0.00005 0.00000 -0.00270 -0.00276 1.91733 A16 2.01231 0.00000 0.00000 -0.00052 -0.00052 2.01179 A17 1.57357 0.00002 0.00000 -0.00100 -0.00097 1.57260 A18 1.58430 0.00004 0.00000 0.00576 0.00578 1.59008 A19 1.73462 -0.00007 0.00000 -0.00075 -0.00077 1.73385 A20 2.11610 0.00000 0.00000 0.00047 0.00047 2.11658 A21 2.09419 -0.00001 0.00000 0.00003 0.00004 2.09423 A22 1.55108 0.00005 0.00000 -0.00031 -0.00030 1.55078 A23 1.77358 0.00004 0.00000 0.00049 0.00050 1.77408 A24 2.00267 0.00001 0.00000 -0.00026 -0.00026 2.00241 A25 1.73461 -0.00003 0.00000 -0.00203 -0.00206 1.73256 A26 2.11606 0.00001 0.00000 0.00034 0.00034 2.11640 A27 2.09401 0.00001 0.00000 0.00042 0.00042 2.09443 A28 1.54952 0.00005 0.00000 0.00310 0.00310 1.55262 A29 1.77539 -0.00006 0.00000 -0.00213 -0.00211 1.77328 A30 2.00279 -0.00001 0.00000 -0.00027 -0.00027 2.00252 D1 0.00103 0.00000 0.00000 0.00060 0.00060 0.00162 D2 2.96612 -0.00004 0.00000 -0.00083 -0.00084 2.96528 D3 -2.96495 0.00004 0.00000 0.00357 0.00358 -2.96138 D4 0.00014 0.00000 0.00000 0.00214 0.00214 0.00228 D5 1.04040 0.00005 0.00000 0.00471 0.00469 1.04509 D6 -0.60553 0.00001 0.00000 0.00222 0.00222 -0.60331 D7 2.95076 -0.00004 0.00000 0.00092 0.00091 2.95167 D8 -1.92333 0.00007 0.00000 0.00736 0.00735 -1.91597 D9 2.71394 0.00004 0.00000 0.00487 0.00488 2.71881 D10 -0.01296 -0.00002 0.00000 0.00357 0.00357 -0.00939 D11 -1.04417 0.00002 0.00000 0.00255 0.00256 -1.04161 D12 0.60362 0.00004 0.00000 0.00181 0.00181 0.60543 D13 -2.95241 0.00002 0.00000 0.00244 0.00245 -2.94996 D14 1.91849 0.00002 0.00000 0.00176 0.00176 1.92025 D15 -2.71691 0.00003 0.00000 0.00103 0.00102 -2.71589 D16 0.01025 0.00001 0.00000 0.00166 0.00166 0.01191 D17 -0.00378 0.00000 0.00000 0.01067 0.01067 0.00688 D18 2.69361 -0.00001 0.00000 0.00848 0.00849 2.70210 D19 -1.78927 0.00000 0.00000 0.01227 0.01228 -1.77699 D20 -2.70076 0.00005 0.00000 0.01136 0.01134 -2.68941 D21 -0.00336 0.00004 0.00000 0.00917 0.00917 0.00581 D22 1.79694 0.00004 0.00000 0.01296 0.01296 1.80989 D23 1.78076 0.00002 0.00000 0.01541 0.01540 1.79616 D24 -1.80503 0.00001 0.00000 0.01322 0.01323 -1.79180 D25 -0.00473 0.00001 0.00000 0.01701 0.01702 0.01229 D26 3.03950 0.00005 0.00000 -0.00983 -0.00984 3.02967 D27 0.91885 0.00005 0.00000 -0.01020 -0.01020 0.90865 D28 -1.08909 0.00003 0.00000 -0.00990 -0.00990 -1.09899 D29 -1.23054 0.00002 0.00000 -0.01181 -0.01181 -1.24235 D30 2.93199 0.00001 0.00000 -0.01217 -0.01217 2.91982 D31 0.92405 -0.00001 0.00000 -0.01187 -0.01187 0.91217 D32 0.90833 0.00002 0.00000 -0.01393 -0.01394 0.89439 D33 -1.21232 0.00001 0.00000 -0.01430 -0.01430 -1.22662 D34 3.06292 -0.00001 0.00000 -0.01400 -0.01400 3.04892 D35 -0.89976 -0.00001 0.00000 -0.01589 -0.01588 -0.91564 D36 1.22056 0.00001 0.00000 -0.01514 -0.01514 1.20543 D37 -3.05476 0.00001 0.00000 -0.01490 -0.01490 -3.06966 D38 -3.03142 -0.00004 0.00000 -0.01802 -0.01802 -3.04943 D39 -0.91109 -0.00002 0.00000 -0.01727 -0.01727 -0.92837 D40 1.09677 -0.00003 0.00000 -0.01703 -0.01703 1.07974 D41 1.23937 -0.00004 0.00000 -0.01754 -0.01754 1.22184 D42 -2.92349 -0.00002 0.00000 -0.01679 -0.01679 -2.94028 D43 -0.91563 -0.00002 0.00000 -0.01655 -0.01655 -0.93218 Item Value Threshold Converged? Maximum Force 0.000383 0.000015 NO RMS Force 0.000074 0.000010 NO Maximum Displacement 0.031325 0.000060 NO RMS Displacement 0.008217 0.000040 NO Predicted change in Energy=-4.484348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260354 -0.059687 0.617156 2 6 0 -0.766420 1.242921 0.598543 3 1 0 -0.892837 -0.863139 1.027648 4 1 0 -1.778719 1.419268 0.996413 5 6 0 1.478863 2.123045 1.839795 6 1 0 2.077019 2.931818 1.394399 7 1 0 0.738146 2.444509 2.586522 8 6 0 1.971273 0.831685 1.866830 9 1 0 2.964833 0.611338 1.448933 10 1 0 1.616943 0.125982 2.632367 11 6 0 0.042053 2.320695 0.292780 12 1 0 0.855537 2.233969 -0.443630 13 1 0 -0.321804 3.344471 0.457411 14 6 0 1.067552 -0.314944 0.332860 15 1 0 1.617674 0.282429 -0.410158 16 1 0 1.488787 -1.311588 0.524609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397582 0.000000 3 H 1.101851 2.153045 0.000000 4 H 2.153271 1.101884 2.448499 0.000000 5 C 3.046972 2.712309 3.898954 3.437795 0.000000 6 H 3.875116 3.401603 4.832831 4.160879 1.100128 7 H 3.338623 2.767596 4.003839 3.148678 1.099819 8 C 2.708577 3.045099 3.432168 3.894267 1.382320 9 H 3.397640 3.878699 4.151286 4.833095 2.155490 10 H 2.760397 3.326321 3.138866 3.984903 2.153020 11 C 2.421340 1.381563 3.398654 2.150089 2.120553 12 H 2.762488 2.167728 3.848838 3.110751 2.369572 13 H 3.408458 2.152699 4.284301 2.473769 2.577842 14 C 1.381780 2.420947 2.150901 3.398390 2.895482 15 H 2.167811 2.761145 3.111636 3.847899 2.910227 16 H 2.152979 3.408363 2.475133 4.284480 3.677841 6 7 8 9 10 6 H 0.000000 7 H 1.857743 0.000000 8 C 2.155211 2.154010 0.000000 9 H 2.485119 3.100445 1.100160 0.000000 10 H 3.101121 2.479910 1.099824 1.858196 0.000000 11 C 2.393349 2.400235 2.901151 3.577881 3.573613 12 H 2.314597 3.039725 2.923952 3.265556 3.805931 13 H 2.608176 2.542940 3.682222 4.388065 4.341411 14 C 3.561931 3.578000 2.117672 2.388156 2.404990 15 H 3.238315 3.798453 2.368837 2.319318 3.046545 16 H 4.371390 4.350082 2.574485 2.594365 2.554540 11 12 13 14 15 11 C 0.000000 12 H 1.100717 0.000000 13 H 1.098914 1.852355 0.000000 14 C 2.828400 2.672984 3.916266 0.000000 15 H 2.670436 2.095347 3.726976 1.100711 0.000000 16 H 3.916665 3.729540 4.996163 1.098866 1.852375 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 1.247791 0.711276 0.285308 2 6 0 1.261336 -0.686237 0.288570 3 1 0 1.829276 1.244032 1.054802 4 1 0 1.851672 -1.204356 1.061361 5 6 0 -1.450607 -0.703383 0.247470 6 1 0 -1.989065 -1.253615 -0.538400 7 1 0 -1.294148 -1.257595 1.184471 8 6 0 -1.460433 0.678876 0.255931 9 1 0 -2.011988 1.231325 -0.519272 10 1 0 -1.306171 1.222239 1.199633 11 6 0 0.398845 -1.412352 -0.509917 12 1 0 0.103375 -1.051937 -1.507101 13 1 0 0.297137 -2.496816 -0.364297 14 6 0 0.369022 1.415886 -0.515071 15 1 0 0.077188 1.043246 -1.508819 16 1 0 0.247001 2.499081 -0.376123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761805 3.8602057 2.4551281 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2089194770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.000480 0.000228 -0.010510 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111659259391 A.U. after 13 cycles NFock= 12 Conv=0.79D-09 -V/T= 1.0052 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 -0.000139472 0.000076829 0.000082900 2 6 -0.000176451 -0.000110057 0.000113717 3 1 -0.000126828 0.000109214 -0.000031779 4 1 -0.000044762 -0.000251968 0.000000533 5 6 -0.000263034 0.000735425 0.000220300 6 1 0.000048143 -0.000033287 -0.000073508 7 1 0.000000064 -0.000017512 -0.000065819 8 6 0.000186013 -0.000496642 0.000156876 9 1 0.000019775 0.000056809 -0.000075583 10 1 0.000077415 -0.000099578 -0.000104908 11 6 0.000224319 0.000171424 -0.000181070 12 1 0.000056136 -0.000024775 0.000032952 13 1 0.000022047 0.000001677 0.000000195 14 6 0.000108324 -0.000090024 -0.000016875 15 1 0.000019557 0.000022692 -0.000043213 16 1 -0.000011246 -0.000050226 -0.000014717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735425 RMS 0.000167124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638290 RMS 0.000103739 Search for a saddle point. Step number 31 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 11 12 14 17 18 21 22 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09264 0.00075 0.00867 0.01201 0.01432 Eigenvalues --- 0.01624 0.01709 0.02681 0.02776 0.02930 Eigenvalues --- 0.03015 0.03244 0.03291 0.04409 0.04586 Eigenvalues --- 0.04762 0.05213 0.05639 0.05786 0.05946 Eigenvalues --- 0.06084 0.06445 0.07649 0.09485 0.09997 Eigenvalues --- 0.11388 0.13608 0.17415 0.30707 0.30838 Eigenvalues --- 0.31526 0.32129 0.32200 0.33944 0.38695 Eigenvalues --- 0.38821 0.39618 0.41595 0.42935 0.52848 Eigenvalues --- 0.58063 0.59214 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58290 0.56013 0.20498 -0.18698 -0.16610 D6 R1 D12 D9 D15 1 0.15611 0.15112 -0.14185 0.13570 -0.13086 RFO step: Lambda0=8.597337636D-08 Lambda=-9.44242910D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00659314 RMS(Int)= 0.00002371 Iteration 2 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64105 -0.00015 0.00000 -0.00024 -0.00023 2.64082 R2 2.08220 -0.00002 0.00000 0.00002 0.00002 2.08221 R3 2.61119 0.00021 0.00000 0.00011 0.00011 2.61130 R4 2.08226 0.00000 0.00000 -0.00005 -0.00005 2.08221 R5 2.61078 0.00037 0.00000 0.00043 0.00044 2.61121 R6 2.07894 0.00003 0.00000 0.00016 0.00016 2.07910 R7 2.07836 -0.00005 0.00000 -0.00030 -0.00030 2.07806 R8 2.61221 0.00064 0.00000 0.00102 0.00101 2.61322 R9 4.00726 0.00002 0.00000 -0.00255 -0.00255 4.00471 R10 2.07900 0.00004 0.00000 0.00009 0.00009 2.07909 R11 2.07837 -0.00003 0.00000 -0.00032 -0.00032 2.07804 R12 4.00182 0.00008 0.00000 0.00286 0.00286 4.00468 R13 2.08005 0.00002 0.00000 0.00012 0.00012 2.08017 R14 2.07665 -0.00001 0.00000 -0.00005 -0.00005 2.07660 R15 2.08004 0.00005 0.00000 0.00008 0.00008 2.08012 R16 2.07656 0.00004 0.00000 0.00003 0.00003 2.07659 A1 2.06774 -0.00017 0.00000 -0.00134 -0.00134 2.06640 A2 2.11463 0.00001 0.00000 0.00056 0.00055 2.11518 A3 2.08700 0.00017 0.00000 0.00099 0.00099 2.08800 A4 2.06806 -0.00024 0.00000 -0.00153 -0.00153 2.06653 A5 2.11548 -0.00002 0.00000 -0.00036 -0.00037 2.11512 A6 2.08596 0.00027 0.00000 0.00195 0.00195 2.08791 A7 2.01107 0.00002 0.00000 0.00079 0.00079 2.01186 A8 2.09558 -0.00004 0.00000 -0.00109 -0.00109 2.09448 A9 1.57532 0.00005 0.00000 -0.00189 -0.00188 1.57344 A10 2.09403 0.00004 0.00000 0.00039 0.00039 2.09442 A11 1.58254 0.00004 0.00000 0.00357 0.00359 1.58613 A12 1.92059 -0.00013 0.00000 -0.00160 -0.00164 1.91895 A13 2.09599 -0.00005 0.00000 -0.00170 -0.00170 2.09429 A14 2.09241 0.00010 0.00000 0.00202 0.00202 2.09443 A15 1.91733 -0.00001 0.00000 0.00156 0.00152 1.91886 A16 2.01179 -0.00002 0.00000 0.00022 0.00022 2.01201 A17 1.57260 0.00003 0.00000 0.00161 0.00162 1.57422 A18 1.59008 -0.00008 0.00000 -0.00453 -0.00452 1.58557 A19 1.73385 0.00009 0.00000 -0.00032 -0.00033 1.73352 A20 2.11658 -0.00001 0.00000 -0.00039 -0.00039 2.11619 A21 2.09423 0.00001 0.00000 0.00022 0.00023 2.09446 A22 1.55078 -0.00004 0.00000 0.00048 0.00048 1.55126 A23 1.77408 -0.00007 0.00000 0.00000 0.00001 1.77409 A24 2.00241 0.00001 0.00000 0.00010 0.00010 2.00251 A25 1.73256 0.00006 0.00000 0.00152 0.00150 1.73406 A26 2.11640 -0.00005 0.00000 -0.00008 -0.00008 2.11631 A27 2.09443 0.00002 0.00000 -0.00020 -0.00020 2.09424 A28 1.55262 -0.00001 0.00000 -0.00159 -0.00159 1.55104 A29 1.77328 0.00000 0.00000 0.00040 0.00041 1.77369 A30 2.00252 0.00001 0.00000 0.00011 0.00011 2.00262 D1 0.00162 -0.00002 0.00000 -0.00178 -0.00178 -0.00015 D2 2.96528 0.00005 0.00000 -0.00121 -0.00121 2.96407 D3 -2.96138 -0.00011 0.00000 -0.00321 -0.00320 -2.96458 D4 0.00228 -0.00003 0.00000 -0.00264 -0.00264 -0.00036 D5 1.04509 0.00002 0.00000 -0.00214 -0.00215 1.04294 D6 -0.60331 0.00001 0.00000 -0.00118 -0.00118 -0.60449 D7 2.95167 0.00006 0.00000 -0.00071 -0.00071 2.95096 D8 -1.91597 -0.00003 0.00000 -0.00335 -0.00335 -1.91933 D9 2.71881 -0.00004 0.00000 -0.00239 -0.00239 2.71643 D10 -0.00939 0.00001 0.00000 -0.00192 -0.00192 -0.01131 D11 -1.04161 -0.00005 0.00000 -0.00138 -0.00137 -1.04298 D12 0.60543 -0.00005 0.00000 -0.00109 -0.00109 0.60434 D13 -2.94996 -0.00003 0.00000 -0.00125 -0.00124 -2.95120 D14 1.92025 -0.00003 0.00000 -0.00115 -0.00115 1.91910 D15 -2.71589 -0.00003 0.00000 -0.00087 -0.00087 -2.71676 D16 0.01191 -0.00001 0.00000 -0.00102 -0.00102 0.01088 D17 0.00688 0.00001 0.00000 -0.00790 -0.00790 -0.00102 D18 2.70210 0.00007 0.00000 -0.00649 -0.00648 2.69562 D19 -1.77699 0.00001 0.00000 -0.01012 -0.01012 -1.78711 D20 -2.68941 -0.00005 0.00000 -0.00830 -0.00831 -2.69772 D21 0.00581 0.00000 0.00000 -0.00689 -0.00689 -0.00108 D22 1.80989 -0.00006 0.00000 -0.01052 -0.01052 1.79937 D23 1.79616 -0.00004 0.00000 -0.01191 -0.01192 1.78425 D24 -1.79180 0.00001 0.00000 -0.01050 -0.01050 -1.80230 D25 0.01229 -0.00004 0.00000 -0.01414 -0.01414 -0.00185 D26 3.02967 -0.00004 0.00000 0.00940 0.00940 3.03907 D27 0.90865 -0.00003 0.00000 0.00973 0.00974 0.91839 D28 -1.09899 -0.00002 0.00000 0.00953 0.00953 -1.08946 D29 -1.24235 -0.00002 0.00000 0.01020 0.01020 -1.23216 D30 2.91982 0.00000 0.00000 0.01053 0.01053 2.93035 D31 0.91217 0.00000 0.00000 0.01032 0.01032 0.92249 D32 0.89439 0.00002 0.00000 0.01180 0.01179 0.90619 D33 -1.22662 0.00003 0.00000 0.01213 0.01212 -1.21450 D34 3.04892 0.00003 0.00000 0.01192 0.01192 3.06084 D35 -0.91564 0.00002 0.00000 0.01258 0.01259 -0.90305 D36 1.20543 -0.00002 0.00000 0.01233 0.01233 1.21776 D37 -3.06966 -0.00002 0.00000 0.01213 0.01213 -3.05753 D38 -3.04943 0.00007 0.00000 0.01339 0.01339 -3.03604 D39 -0.92837 0.00002 0.00000 0.01314 0.01314 -0.91523 D40 1.07974 0.00003 0.00000 0.01293 0.01293 1.09267 D41 1.22184 0.00009 0.00000 0.01318 0.01319 1.23503 D42 -2.94028 0.00005 0.00000 0.01293 0.01293 -2.92735 D43 -0.93218 0.00005 0.00000 0.01273 0.01273 -0.91945 Item Value Threshold Converged? Maximum Force 0.000638 0.000015 NO RMS Force 0.000104 0.000010 NO Maximum Displacement 0.024486 0.000060 NO RMS Displacement 0.006592 0.000040 NO Predicted change in Energy=-4.695247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262211 -0.058803 0.618464 2 6 0 -0.766082 1.244481 0.596984 3 1 0 -0.897654 -0.859565 1.029667 4 1 0 -1.779436 1.421211 0.991911 5 6 0 1.475006 2.123227 1.843776 6 1 0 2.069836 2.937219 1.403248 7 1 0 0.731742 2.436397 2.591267 8 6 0 1.974878 0.834033 1.863709 9 1 0 2.967081 0.622207 1.438129 10 1 0 1.629901 0.122278 2.627669 11 6 0 0.045432 2.320444 0.291860 12 1 0 0.861230 2.230475 -0.441688 13 1 0 -0.317046 3.345231 0.453038 14 6 0 1.065230 -0.317626 0.334931 15 1 0 1.616396 0.276197 -0.410217 16 1 0 1.484244 -1.314633 0.529732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397460 0.000000 3 H 1.101860 2.152100 0.000000 4 H 2.152179 1.101856 2.445589 0.000000 5 C 3.046402 2.710934 3.897349 3.436552 0.000000 6 H 3.876916 3.399685 4.833335 4.157448 1.100215 7 H 3.332554 2.764291 3.994607 3.145561 1.099663 8 C 2.711523 3.047281 3.437344 3.898677 1.382856 9 H 3.400581 3.877016 4.159166 4.833936 2.154971 10 H 2.765824 3.335229 3.147405 3.998313 2.154594 11 C 2.421184 1.381793 3.397974 2.151473 2.119202 12 H 2.761672 2.167756 3.847974 3.111789 2.368875 13 H 3.408492 2.153023 4.283680 2.476050 2.576605 14 C 1.381840 2.421271 2.151573 3.398132 2.898671 15 H 2.167851 2.761925 3.111860 3.848207 2.917532 16 H 2.152926 3.408453 2.475977 4.283697 3.680445 6 7 8 9 10 6 H 0.000000 7 H 1.858147 0.000000 8 C 2.155095 2.154599 0.000000 9 H 2.483052 3.101250 1.100207 0.000000 10 H 3.101071 2.482571 1.099654 1.858221 0.000000 11 C 2.390357 2.402444 2.898774 3.568470 3.577496 12 H 2.316032 3.042694 2.916353 3.248822 3.802144 13 H 2.601265 2.549109 3.680900 4.378442 4.348223 14 C 3.569951 3.575878 2.119183 2.391102 2.401877 15 H 3.251969 3.802365 2.368634 2.315265 3.041812 16 H 4.379977 4.345850 2.576234 2.602948 2.547012 11 12 13 14 15 11 C 0.000000 12 H 1.100779 0.000000 13 H 1.098888 1.852444 0.000000 14 C 2.828650 2.671624 3.916779 0.000000 15 H 2.672039 2.095345 3.728589 1.100753 0.000000 16 H 3.916702 3.728216 4.996485 1.098882 1.852487 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 1.253852 0.700652 0.286806 2 6 0 1.256263 -0.696806 0.286369 3 1 0 1.840669 1.225426 1.057750 4 1 0 1.844962 -1.220159 1.056838 5 6 0 -1.454460 -0.693782 0.252705 6 1 0 -1.998410 -1.245911 -0.528157 7 1 0 -1.297583 -1.242374 1.192755 8 6 0 -1.457414 0.689070 0.251334 9 1 0 -2.002973 1.237135 -0.531255 10 1 0 -1.303902 1.240187 1.190452 11 6 0 0.386007 -1.413600 -0.512514 12 1 0 0.090874 -1.047021 -1.507617 13 1 0 0.276372 -2.497778 -0.370761 14 6 0 0.381422 1.415046 -0.511935 15 1 0 0.087927 1.048322 -1.507440 16 1 0 0.268044 2.498699 -0.369164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762986 3.8586690 2.4541701 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2004666631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000250 -0.000099 0.003797 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654749517 A.U. after 14 cycles NFock= 13 Conv=0.37D-09 -V/T= 1.0052 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 -0.000030820 -0.000017805 0.000017286 2 6 -0.000049750 -0.000030346 0.000044436 3 1 -0.000011482 0.000012321 -0.000009394 4 1 -0.000006330 -0.000031398 -0.000007049 5 6 -0.000028407 0.000097252 0.000014346 6 1 0.000014225 -0.000009009 -0.000007532 7 1 0.000006665 0.000001645 -0.000006964 8 6 0.000001500 -0.000059616 0.000015414 9 1 0.000005662 -0.000000968 -0.000000115 10 1 0.000001865 -0.000006315 -0.000009971 11 6 0.000066398 0.000053548 -0.000048458 12 1 0.000001900 -0.000007382 0.000006654 13 1 -0.000003834 -0.000001066 0.000009427 14 6 0.000034731 -0.000002208 -0.000001465 15 1 -0.000009691 0.000012713 -0.000006807 16 1 0.000007368 -0.000011367 -0.000009808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097252 RMS 0.000026959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089755 RMS 0.000015523 Search for a saddle point. Step number 32 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 11 12 14 17 18 21 22 24 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09208 0.00144 0.00827 0.01209 0.01423 Eigenvalues --- 0.01615 0.01689 0.02696 0.02780 0.02971 Eigenvalues --- 0.03041 0.03249 0.03308 0.04415 0.04623 Eigenvalues --- 0.04773 0.05269 0.05725 0.05787 0.05971 Eigenvalues --- 0.06128 0.06423 0.07636 0.09604 0.10035 Eigenvalues --- 0.11397 0.13607 0.17470 0.30707 0.30838 Eigenvalues --- 0.31605 0.32132 0.32218 0.33945 0.38695 Eigenvalues --- 0.38821 0.39792 0.41599 0.43096 0.52931 Eigenvalues --- 0.58123 0.59280 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58209 0.56199 0.20740 -0.18736 -0.16309 D6 R1 D12 D9 D15 1 0.15499 0.14995 -0.14270 0.13220 -0.13026 RFO step: Lambda0=5.026305080D-09 Lambda=-2.96793231D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116860 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64082 0.00000 0.00000 0.00008 0.00008 2.64090 R2 2.08221 -0.00001 0.00000 -0.00005 -0.00005 2.08216 R3 2.61130 0.00004 0.00000 0.00008 0.00008 2.61138 R4 2.08221 0.00000 0.00000 -0.00005 -0.00005 2.08216 R5 2.61121 0.00009 0.00000 0.00019 0.00019 2.61140 R6 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 R7 2.07806 -0.00001 0.00000 -0.00008 -0.00008 2.07799 R8 2.61322 0.00007 0.00000 0.00022 0.00022 2.61344 R9 4.00471 0.00000 0.00000 0.00043 0.00043 4.00515 R10 2.07909 0.00001 0.00000 0.00003 0.00003 2.07912 R11 2.07804 0.00000 0.00000 -0.00004 -0.00004 2.07800 R12 4.00468 0.00001 0.00000 -0.00008 -0.00008 4.00459 R13 2.08017 0.00000 0.00000 -0.00003 -0.00003 2.08014 R14 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R15 2.08012 0.00001 0.00000 0.00004 0.00004 2.08016 R16 2.07659 0.00001 0.00000 0.00002 0.00002 2.07660 A1 2.06640 -0.00001 0.00000 -0.00021 -0.00021 2.06618 A2 2.11518 -0.00001 0.00000 -0.00008 -0.00008 2.11510 A3 2.08800 0.00002 0.00000 0.00035 0.00035 2.08834 A4 2.06653 -0.00003 0.00000 -0.00047 -0.00047 2.06606 A5 2.11512 -0.00001 0.00000 -0.00001 -0.00001 2.11511 A6 2.08791 0.00004 0.00000 0.00056 0.00056 2.08847 A7 2.01186 0.00000 0.00000 0.00019 0.00019 2.01204 A8 2.09448 -0.00001 0.00000 -0.00030 -0.00030 2.09418 A9 1.57344 0.00001 0.00000 0.00042 0.00042 1.57386 A10 2.09442 0.00001 0.00000 0.00018 0.00018 2.09460 A11 1.58613 0.00001 0.00000 -0.00046 -0.00046 1.58567 A12 1.91895 -0.00002 0.00000 -0.00008 -0.00008 1.91887 A13 2.09429 -0.00001 0.00000 -0.00008 -0.00008 2.09421 A14 2.09443 0.00002 0.00000 0.00013 0.00013 2.09455 A15 1.91886 0.00001 0.00000 0.00000 0.00000 1.91885 A16 2.01201 0.00000 0.00000 -0.00003 -0.00003 2.01198 A17 1.57422 0.00000 0.00000 -0.00028 -0.00028 1.57394 A18 1.58557 -0.00001 0.00000 0.00025 0.00025 1.58581 A19 1.73352 0.00001 0.00000 0.00023 0.00023 1.73375 A20 2.11619 0.00000 0.00000 0.00000 0.00000 2.11619 A21 2.09446 0.00000 0.00000 -0.00011 -0.00011 2.09434 A22 1.55126 0.00000 0.00000 -0.00020 -0.00020 1.55106 A23 1.77409 -0.00001 0.00000 -0.00015 -0.00015 1.77394 A24 2.00251 0.00001 0.00000 0.00016 0.00016 2.00266 A25 1.73406 0.00001 0.00000 -0.00045 -0.00045 1.73360 A26 2.11631 0.00000 0.00000 -0.00024 -0.00024 2.11607 A27 2.09424 0.00000 0.00000 0.00023 0.00023 2.09447 A28 1.55104 0.00000 0.00000 0.00022 0.00022 1.55126 A29 1.77369 0.00000 0.00000 0.00039 0.00039 1.77408 A30 2.00262 0.00000 0.00000 -0.00005 -0.00005 2.00257 D1 -0.00015 0.00000 0.00000 -0.00009 -0.00009 -0.00025 D2 2.96407 0.00001 0.00000 0.00054 0.00054 2.96461 D3 -2.96458 -0.00001 0.00000 -0.00045 -0.00045 -2.96503 D4 -0.00036 0.00000 0.00000 0.00018 0.00018 -0.00018 D5 1.04294 0.00000 0.00000 0.00047 0.00047 1.04341 D6 -0.60449 0.00000 0.00000 0.00054 0.00054 -0.60395 D7 2.95096 0.00001 0.00000 0.00072 0.00072 2.95168 D8 -1.91933 -0.00001 0.00000 0.00016 0.00016 -1.91916 D9 2.71643 -0.00001 0.00000 0.00023 0.00023 2.71666 D10 -0.01131 0.00000 0.00000 0.00042 0.00042 -0.01090 D11 -1.04298 -0.00001 0.00000 0.00013 0.00013 -1.04285 D12 0.60434 -0.00001 0.00000 0.00004 0.00004 0.60438 D13 -2.95120 0.00000 0.00000 0.00019 0.00019 -2.95100 D14 1.91910 0.00000 0.00000 0.00066 0.00066 1.91976 D15 -2.71676 0.00000 0.00000 0.00057 0.00057 -2.71619 D16 0.01088 0.00000 0.00000 0.00073 0.00073 0.01161 D17 -0.00102 0.00000 0.00000 0.00170 0.00170 0.00068 D18 2.69562 0.00000 0.00000 0.00173 0.00173 2.69735 D19 -1.78711 0.00000 0.00000 0.00211 0.00211 -1.78501 D20 -2.69772 0.00000 0.00000 0.00149 0.00149 -2.69623 D21 -0.00108 0.00000 0.00000 0.00152 0.00152 0.00044 D22 1.79937 0.00000 0.00000 0.00189 0.00189 1.80126 D23 1.78425 0.00000 0.00000 0.00203 0.00203 1.78627 D24 -1.80230 0.00000 0.00000 0.00206 0.00206 -1.80024 D25 -0.00185 0.00000 0.00000 0.00243 0.00243 0.00058 D26 3.03907 -0.00001 0.00000 -0.00213 -0.00213 3.03695 D27 0.91839 0.00000 0.00000 -0.00211 -0.00211 0.91628 D28 -1.08946 -0.00001 0.00000 -0.00221 -0.00221 -1.09168 D29 -1.23216 0.00000 0.00000 -0.00194 -0.00194 -1.23409 D30 2.93035 0.00000 0.00000 -0.00192 -0.00192 2.92843 D31 0.92249 0.00000 0.00000 -0.00203 -0.00203 0.92047 D32 0.90619 0.00000 0.00000 -0.00196 -0.00196 0.90422 D33 -1.21450 0.00001 0.00000 -0.00194 -0.00194 -1.21644 D34 3.06084 0.00000 0.00000 -0.00205 -0.00205 3.05879 D35 -0.90305 -0.00001 0.00000 -0.00224 -0.00224 -0.90529 D36 1.21776 -0.00002 0.00000 -0.00248 -0.00248 1.21528 D37 -3.05753 -0.00001 0.00000 -0.00246 -0.00246 -3.05998 D38 -3.03604 0.00000 0.00000 -0.00202 -0.00203 -3.03807 D39 -0.91523 -0.00001 0.00000 -0.00227 -0.00227 -0.91750 D40 1.09267 0.00000 0.00000 -0.00224 -0.00224 1.09043 D41 1.23503 0.00000 0.00000 -0.00199 -0.00199 1.23303 D42 -2.92735 0.00000 0.00000 -0.00223 -0.00223 -2.92958 D43 -0.91945 0.00000 0.00000 -0.00221 -0.00221 -0.92166 Item Value Threshold Converged? Maximum Force 0.000090 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.004172 0.000060 NO RMS Displacement 0.001169 0.000040 NO Predicted change in Energy=-1.459132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261920 -0.059022 0.618466 2 6 0 -0.766168 1.244166 0.597371 3 1 0 -0.897356 -0.859932 1.029318 4 1 0 -1.779687 1.419952 0.992224 5 6 0 1.475721 2.123600 1.843348 6 1 0 2.071479 2.936257 1.401615 7 1 0 0.733038 2.438481 2.590638 8 6 0 1.974214 0.833766 1.864383 9 1 0 2.966680 0.620770 1.439961 10 1 0 1.627693 0.122620 2.628179 11 6 0 0.045014 2.320471 0.292119 12 1 0 0.860546 2.230844 -0.441742 13 1 0 -0.317719 3.345085 0.453800 14 6 0 1.065601 -0.317312 0.334614 15 1 0 1.616351 0.277371 -0.410190 16 1 0 1.485059 -1.314345 0.528373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397502 0.000000 3 H 1.101833 2.151980 0.000000 4 H 2.151901 1.101831 2.444945 0.000000 5 C 3.046895 2.711443 3.898153 3.437617 0.000000 6 H 3.876825 3.400326 4.833594 4.159117 1.100212 7 H 3.334206 2.765342 3.996928 3.147398 1.099623 8 C 2.711029 3.046874 3.436839 3.898211 1.382971 9 H 3.400122 3.877207 4.158351 4.833959 2.155035 10 H 2.764522 3.333559 3.146051 3.996205 2.154756 11 C 2.421302 1.381893 3.398013 2.151886 2.119432 12 H 2.761785 2.167830 3.848004 3.112015 2.368876 13 H 3.408544 2.153040 4.283616 2.476568 2.576682 14 C 1.381882 2.421287 2.151801 3.397970 2.898712 15 H 2.167763 2.761570 3.111972 3.847770 2.916637 16 H 2.153111 3.408630 2.476558 4.283702 3.680857 6 7 8 9 10 6 H 0.000000 7 H 1.858220 0.000000 8 C 2.155014 2.154780 0.000000 9 H 2.482808 3.101175 1.100222 0.000000 10 H 3.101283 2.482947 1.099632 1.858199 0.000000 11 C 2.390969 2.402185 2.898987 3.569686 3.576675 12 H 2.315584 3.042154 2.917241 3.250991 3.802307 13 H 2.602644 2.547959 3.680954 4.379689 4.347048 14 C 3.568753 3.576960 2.119140 2.390794 2.402069 15 H 3.249531 3.802054 2.368824 2.316111 3.042329 16 H 4.378819 4.347663 2.576543 2.602088 2.548411 11 12 13 14 15 11 C 0.000000 12 H 1.100763 0.000000 13 H 1.098885 1.852522 0.000000 14 C 2.828658 2.671681 3.916750 0.000000 15 H 2.671442 2.094826 3.727999 1.100776 0.000000 16 H 3.916815 3.728204 4.996584 1.098891 1.852484 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 1.254463 0.699636 0.286649 2 6 0 1.255579 -0.697865 0.286711 3 1 0 1.842050 1.223921 1.057299 4 1 0 1.844230 -1.221023 1.057313 5 6 0 -1.455635 -0.692390 0.251927 6 1 0 -1.999937 -1.242378 -0.530196 7 1 0 -1.300242 -1.242550 1.191260 8 6 0 -1.456333 0.690582 0.252265 9 1 0 -2.001723 1.240428 -0.529213 10 1 0 -1.301080 1.240397 1.191834 11 6 0 0.384784 -1.414182 -0.512184 12 1 0 0.090262 -1.047698 -1.507486 13 1 0 0.274054 -2.498171 -0.369862 14 6 0 0.382669 1.414475 -0.512460 15 1 0 0.088670 1.047127 -1.507612 16 1 0 0.270554 2.498412 -0.370781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760698 3.8583942 2.4541053 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1984163358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000005 0.000501 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654688069 A.U. after 13 cycles NFock= 12 Conv=0.38D-09 -V/T= 1.0052 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 0.000006820 0.000026604 -0.000027133 2 6 0.000042362 -0.000019504 -0.000014705 3 1 0.000009961 -0.000015498 -0.000001848 4 1 0.000002492 0.000034639 0.000008488 5 6 0.000015010 -0.000056783 -0.000021030 6 1 0.000002322 0.000002611 0.000007038 7 1 -0.000005047 -0.000003204 -0.000001363 8 6 -0.000016105 0.000052135 -0.000004903 9 1 -0.000006407 -0.000000269 -0.000006400 10 1 0.000003175 0.000004262 0.000009788 11 6 -0.000028450 -0.000040589 0.000029274 12 1 0.000000708 -0.000005803 0.000007487 13 1 0.000000427 -0.000000280 -0.000003302 14 6 -0.000020662 0.000014816 0.000001914 15 1 -0.000000651 0.000000179 0.000004468 16 1 -0.000005955 0.000006684 0.000012227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056783 RMS 0.000018829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066687 RMS 0.000012751 Search for a saddle point. Step number 33 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 11 12 14 17 18 21 22 24 25 26 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09210 0.00074 0.00865 0.01213 0.01420 Eigenvalues --- 0.01621 0.01694 0.02710 0.02752 0.02979 Eigenvalues --- 0.03041 0.03252 0.03301 0.04416 0.04616 Eigenvalues --- 0.04765 0.05290 0.05773 0.05800 0.05985 Eigenvalues --- 0.06123 0.06464 0.07648 0.09703 0.10055 Eigenvalues --- 0.11406 0.13606 0.17463 0.30707 0.30838 Eigenvalues --- 0.31646 0.32136 0.32248 0.33945 0.38696 Eigenvalues --- 0.38820 0.39941 0.41602 0.43225 0.53019 Eigenvalues --- 0.58165 0.59345 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58255 0.56111 0.20840 -0.18706 -0.16332 D6 R1 D12 D15 D9 1 0.15401 0.14943 -0.14347 -0.13193 0.13192 RFO step: Lambda0=1.464357038D-10 Lambda=-1.11351930D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034420 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64090 -0.00003 0.00000 -0.00010 -0.00010 2.64079 R2 2.08216 0.00000 0.00000 0.00004 0.00004 2.08220 R3 2.61138 -0.00003 0.00000 -0.00007 -0.00007 2.61131 R4 2.08216 0.00001 0.00000 0.00005 0.00005 2.08221 R5 2.61140 -0.00006 0.00000 -0.00013 -0.00013 2.61127 R6 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R7 2.07799 0.00000 0.00000 0.00003 0.00003 2.07802 R8 2.61344 -0.00007 0.00000 -0.00017 -0.00017 2.61327 R9 4.00515 -0.00002 0.00000 -0.00030 -0.00030 4.00484 R10 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R11 2.07800 0.00000 0.00000 0.00001 0.00001 2.07802 R12 4.00459 -0.00001 0.00000 0.00013 0.00013 4.00472 R13 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.08016 0.00000 0.00000 -0.00003 -0.00003 2.08014 R16 2.07660 -0.00001 0.00000 -0.00002 -0.00002 2.07658 A1 2.06618 0.00002 0.00000 0.00024 0.00024 2.06642 A2 2.11510 -0.00001 0.00000 -0.00006 -0.00006 2.11505 A3 2.08834 -0.00001 0.00000 -0.00022 -0.00022 2.08812 A4 2.06606 0.00004 0.00000 0.00042 0.00042 2.06648 A5 2.11511 0.00000 0.00000 0.00003 0.00003 2.11514 A6 2.08847 -0.00003 0.00000 -0.00050 -0.00050 2.08797 A7 2.01204 0.00000 0.00000 -0.00004 -0.00004 2.01200 A8 2.09418 0.00000 0.00000 0.00003 0.00003 2.09421 A9 1.57386 0.00000 0.00000 0.00025 0.00025 1.57410 A10 2.09460 0.00000 0.00000 -0.00002 -0.00002 2.09458 A11 1.58567 0.00000 0.00000 -0.00023 -0.00023 1.58544 A12 1.91887 0.00000 0.00000 0.00007 0.00007 1.91894 A13 2.09421 0.00000 0.00000 0.00007 0.00007 2.09428 A14 2.09455 0.00000 0.00000 -0.00006 -0.00006 2.09450 A15 1.91885 -0.00001 0.00000 -0.00007 -0.00007 1.91878 A16 2.01198 0.00000 0.00000 0.00002 0.00002 2.01199 A17 1.57394 0.00000 0.00000 -0.00020 -0.00020 1.57374 A18 1.58581 0.00001 0.00000 0.00021 0.00021 1.58603 A19 1.73375 0.00002 0.00000 0.00024 0.00024 1.73399 A20 2.11619 0.00000 0.00000 -0.00001 -0.00001 2.11617 A21 2.09434 0.00000 0.00000 0.00005 0.00005 2.09439 A22 1.55106 -0.00001 0.00000 -0.00018 -0.00018 1.55088 A23 1.77394 0.00000 0.00000 -0.00001 -0.00001 1.77393 A24 2.00266 0.00000 0.00000 -0.00007 -0.00007 2.00260 A25 1.73360 0.00001 0.00000 0.00022 0.00022 1.73382 A26 2.11607 0.00000 0.00000 0.00010 0.00010 2.11617 A27 2.09447 -0.00001 0.00000 -0.00008 -0.00008 2.09439 A28 1.55126 -0.00001 0.00000 -0.00021 -0.00021 1.55105 A29 1.77408 -0.00001 0.00000 -0.00022 -0.00022 1.77386 A30 2.00257 0.00000 0.00000 0.00006 0.00006 2.00264 D1 -0.00025 0.00000 0.00000 0.00069 0.00069 0.00044 D2 2.96461 0.00000 0.00000 0.00030 0.00030 2.96491 D3 -2.96503 0.00001 0.00000 0.00097 0.00097 -2.96405 D4 -0.00018 0.00000 0.00000 0.00059 0.00059 0.00041 D5 1.04341 0.00000 0.00000 -0.00050 -0.00050 1.04291 D6 -0.60395 0.00000 0.00000 -0.00040 -0.00040 -0.60436 D7 2.95168 -0.00001 0.00000 -0.00065 -0.00065 2.95103 D8 -1.91916 0.00000 0.00000 -0.00026 -0.00026 -1.91942 D9 2.71666 0.00000 0.00000 -0.00016 -0.00016 2.71650 D10 -0.01090 0.00000 0.00000 -0.00041 -0.00041 -0.01130 D11 -1.04285 0.00000 0.00000 -0.00015 -0.00015 -1.04300 D12 0.60438 0.00000 0.00000 -0.00021 -0.00021 0.60417 D13 -2.95100 0.00000 0.00000 -0.00032 -0.00032 -2.95133 D14 1.91976 0.00000 0.00000 -0.00045 -0.00045 1.91932 D15 -2.71619 0.00000 0.00000 -0.00051 -0.00051 -2.71670 D16 0.01161 0.00000 0.00000 -0.00062 -0.00062 0.01099 D17 0.00068 -0.00001 0.00000 -0.00008 -0.00008 0.00061 D18 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 D19 -1.78501 0.00000 0.00000 0.00019 0.00019 -1.78482 D20 -2.69623 0.00000 0.00000 0.00004 0.00004 -2.69619 D21 0.00044 0.00000 0.00000 0.00012 0.00012 0.00056 D22 1.80126 0.00000 0.00000 0.00031 0.00031 1.80157 D23 1.78627 0.00000 0.00000 0.00029 0.00029 1.78657 D24 -1.80024 0.00000 0.00000 0.00037 0.00037 -1.79987 D25 0.00058 0.00000 0.00000 0.00056 0.00056 0.00114 D26 3.03695 0.00000 0.00000 -0.00039 -0.00039 3.03655 D27 0.91628 0.00000 0.00000 -0.00037 -0.00037 0.91592 D28 -1.09168 0.00000 0.00000 -0.00026 -0.00026 -1.09193 D29 -1.23409 0.00000 0.00000 -0.00044 -0.00044 -1.23453 D30 2.92843 0.00000 0.00000 -0.00041 -0.00041 2.92802 D31 0.92047 0.00000 0.00000 -0.00030 -0.00030 0.92017 D32 0.90422 0.00000 0.00000 -0.00054 -0.00054 0.90368 D33 -1.21644 0.00000 0.00000 -0.00052 -0.00052 -1.21695 D34 3.05879 0.00000 0.00000 -0.00041 -0.00041 3.05838 D35 -0.90529 0.00000 0.00000 -0.00030 -0.00030 -0.90559 D36 1.21528 0.00000 0.00000 -0.00022 -0.00022 1.21506 D37 -3.05998 0.00000 0.00000 -0.00022 -0.00022 -3.06020 D38 -3.03807 0.00000 0.00000 -0.00027 -0.00027 -3.03834 D39 -0.91750 0.00000 0.00000 -0.00019 -0.00019 -0.91769 D40 1.09043 0.00000 0.00000 -0.00019 -0.00019 1.09023 D41 1.23303 0.00000 0.00000 -0.00029 -0.00029 1.23274 D42 -2.92958 0.00000 0.00000 -0.00021 -0.00021 -2.92979 D43 -0.92166 0.00000 0.00000 -0.00021 -0.00021 -0.92187 Item Value Threshold Converged? Maximum Force 0.000067 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.001497 0.000060 NO RMS Displacement 0.000344 0.000040 NO Predicted change in Energy=-5.559955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262002 -0.059154 0.618073 2 6 0 -0.766196 1.244003 0.597434 3 1 0 -0.897313 -0.860394 1.028526 4 1 0 -1.779473 1.420226 0.992788 5 6 0 1.475871 2.123658 1.843101 6 1 0 2.071787 2.936138 1.401234 7 1 0 0.733253 2.438850 2.590348 8 6 0 1.974112 0.833829 1.864470 9 1 0 2.966535 0.620480 1.440133 10 1 0 1.627364 0.122956 2.628429 11 6 0 0.044880 2.320343 0.292331 12 1 0 0.860384 2.230854 -0.441576 13 1 0 -0.317891 3.344937 0.454069 14 6 0 1.065590 -0.317254 0.334557 15 1 0 1.616553 0.277507 -0.410005 16 1 0 1.485091 -1.314208 0.528566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397447 0.000000 3 H 1.101852 2.152097 0.000000 4 H 2.152137 1.101857 2.445549 0.000000 5 C 3.047223 2.711521 3.898732 3.437312 0.000000 6 H 3.877072 3.400523 4.834059 4.158968 1.100220 7 H 3.334730 2.765449 3.997880 3.146996 1.099639 8 C 2.711298 3.046787 3.437191 3.897832 1.382881 9 H 3.400167 3.877138 4.158333 4.833663 2.154996 10 H 2.764851 3.333289 3.146532 3.995594 2.154647 11 C 2.421217 1.381825 3.398059 2.151537 2.119271 12 H 2.761657 2.167759 3.847924 3.111810 2.368557 13 H 3.408498 2.153010 4.283753 2.476076 2.576531 14 C 1.381846 2.421171 2.151647 3.398012 2.898635 15 H 2.167777 2.761619 3.111867 3.847937 2.916256 16 H 2.153022 3.408442 2.476238 4.283690 3.680626 6 7 8 9 10 6 H 0.000000 7 H 1.858214 0.000000 8 C 2.154955 2.154697 0.000000 9 H 2.482813 3.101131 1.100220 0.000000 10 H 3.101211 2.482791 1.099640 1.858213 0.000000 11 C 2.391071 2.401829 2.898842 3.569741 3.576328 12 H 2.315355 3.041707 2.917176 3.251154 3.802160 13 H 2.602844 2.547466 3.680784 4.379776 4.346611 14 C 3.568583 3.577030 2.119207 2.390655 2.402336 15 H 3.249021 3.801807 2.368666 2.315834 3.042380 16 H 4.378493 4.347602 2.576402 2.601662 2.548549 11 12 13 14 15 11 C 0.000000 12 H 1.100761 0.000000 13 H 1.098888 1.852482 0.000000 14 C 2.828524 2.671581 3.916624 0.000000 15 H 2.671444 2.094839 3.727978 1.100760 0.000000 16 H 3.916628 3.728122 4.996391 1.098880 1.852499 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 1.255397 0.698475 0.286395 2 6 0 1.254915 -0.698971 0.286739 3 1 0 1.843703 1.222485 1.056711 4 1 0 1.842504 -1.223064 1.057554 5 6 0 -1.456367 -0.691022 0.251639 6 1 0 -2.001228 -1.240208 -0.530668 7 1 0 -1.301614 -1.241667 1.190813 8 6 0 -1.455681 0.691859 0.252483 9 1 0 -2.000449 1.242604 -0.528792 10 1 0 -1.299851 1.241124 1.192287 11 6 0 0.383412 -1.414458 -0.512011 12 1 0 0.089218 -1.047758 -1.507328 13 1 0 0.271651 -2.498344 -0.369694 14 6 0 0.383993 1.414067 -0.512406 15 1 0 0.089300 1.047081 -1.507469 16 1 0 0.272751 2.498047 -0.370457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765816 3.8582868 2.4540630 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1998614501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000012 0.000477 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654684243 A.U. after 11 cycles NFock= 10 Conv=0.61D-09 -V/T= 1.0052 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 -0.000005795 -0.000027226 0.000026159 2 6 -0.000043270 0.000023209 0.000020185 3 1 -0.000003938 0.000008961 0.000000024 4 1 -0.000004204 -0.000023562 -0.000010137 5 6 -0.000015740 0.000031829 0.000013059 6 1 -0.000003751 0.000001363 0.000000894 7 1 0.000001124 -0.000000273 0.000002883 8 6 0.000013481 -0.000029405 0.000004819 9 1 -0.000000393 -0.000000013 -0.000002379 10 1 0.000003459 -0.000004000 -0.000001784 11 6 0.000035747 0.000031486 -0.000027826 12 1 0.000000315 -0.000003187 -0.000010188 13 1 0.000000843 0.000000569 0.000003945 14 6 0.000022262 -0.000004904 -0.000010813 15 1 0.000000915 0.000002998 -0.000005395 16 1 -0.000001055 -0.000007844 -0.000003448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043270 RMS 0.000015504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045235 RMS 0.000009136 Search for a saddle point. Step number 34 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 11 12 14 17 18 21 22 24 25 26 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09235 -0.00238 0.00887 0.01211 0.01440 Eigenvalues --- 0.01646 0.01699 0.02742 0.02800 0.02983 Eigenvalues --- 0.03161 0.03284 0.03331 0.04414 0.04611 Eigenvalues --- 0.04767 0.05311 0.05782 0.05877 0.06047 Eigenvalues --- 0.06105 0.06707 0.07657 0.09894 0.10119 Eigenvalues --- 0.11416 0.13609 0.17451 0.30708 0.30840 Eigenvalues --- 0.31683 0.32140 0.32312 0.33945 0.38697 Eigenvalues --- 0.38821 0.40111 0.41608 0.43423 0.53154 Eigenvalues --- 0.58275 0.59503 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58280 0.56036 0.20705 -0.18790 -0.16519 D6 R1 D12 D9 D15 1 0.15553 0.14861 -0.14263 0.13356 -0.13037 RFO step: Lambda0=1.170493702D-10 Lambda=-2.38460094D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08512874 RMS(Int)= 0.00375609 Iteration 2 RMS(Cart)= 0.00470491 RMS(Int)= 0.00119309 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00119308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64079 0.00003 0.00000 -0.00897 -0.00825 2.63254 R2 2.08220 0.00000 0.00000 0.00439 0.00439 2.08659 R3 2.61131 0.00002 0.00000 -0.00642 -0.00610 2.60521 R4 2.08221 0.00000 0.00000 0.00271 0.00271 2.08491 R5 2.61127 0.00005 0.00000 -0.00938 -0.00894 2.60233 R6 2.07911 0.00000 0.00000 0.00243 0.00243 2.08155 R7 2.07802 0.00000 0.00000 -0.00054 -0.00054 2.07747 R8 2.61327 0.00004 0.00000 -0.01131 -0.01203 2.60124 R9 4.00484 0.00001 0.00000 -0.02226 -0.02239 3.98246 R10 2.07911 0.00000 0.00000 0.00084 0.00084 2.07996 R11 2.07802 0.00000 0.00000 0.00031 0.00031 2.07832 R12 4.00472 0.00000 0.00000 0.00719 0.00682 4.01154 R13 2.08014 0.00001 0.00000 -0.00036 -0.00036 2.07977 R14 2.07660 0.00000 0.00000 0.00018 0.00018 2.07678 R15 2.08014 0.00001 0.00000 -0.00197 -0.00197 2.07817 R16 2.07658 0.00001 0.00000 -0.00093 -0.00093 2.07565 A1 2.06642 -0.00001 0.00000 0.00339 0.00354 2.06997 A2 2.11505 0.00000 0.00000 0.00362 0.00273 2.11778 A3 2.08812 0.00001 0.00000 -0.01044 -0.01008 2.07804 A4 2.06648 -0.00002 0.00000 0.02183 0.02211 2.08859 A5 2.11514 0.00000 0.00000 0.00197 0.00109 2.11623 A6 2.08797 0.00003 0.00000 -0.02472 -0.02427 2.06370 A7 2.01200 0.00000 0.00000 -0.00045 -0.00060 2.01139 A8 2.09421 0.00000 0.00000 0.00554 0.00586 2.10007 A9 1.57410 0.00000 0.00000 -0.01716 -0.01478 1.55933 A10 2.09458 0.00000 0.00000 -0.00464 -0.00428 2.09030 A11 1.58544 0.00000 0.00000 0.02153 0.02365 1.60910 A12 1.91894 0.00000 0.00000 -0.00519 -0.01062 1.90832 A13 2.09428 0.00000 0.00000 -0.00729 -0.00727 2.08700 A14 2.09450 0.00000 0.00000 0.00323 0.00339 2.09789 A15 1.91878 0.00000 0.00000 0.00846 0.00272 1.92149 A16 2.01199 0.00000 0.00000 -0.00096 -0.00066 2.01133 A17 1.57374 0.00000 0.00000 0.04542 0.04760 1.62133 A18 1.58603 0.00000 0.00000 -0.04238 -0.03985 1.54617 A19 1.73399 -0.00001 0.00000 -0.00323 -0.00548 1.72852 A20 2.11617 0.00000 0.00000 -0.00396 -0.00406 2.11211 A21 2.09439 0.00000 0.00000 0.01223 0.01266 2.10705 A22 1.55088 0.00001 0.00000 -0.00564 -0.00560 1.54528 A23 1.77393 0.00000 0.00000 0.01059 0.01214 1.78608 A24 2.00260 0.00000 0.00000 -0.00955 -0.00963 1.99297 A25 1.73382 -0.00001 0.00000 0.02634 0.02353 1.75735 A26 2.11617 0.00000 0.00000 0.00583 0.00600 2.12217 A27 2.09439 0.00000 0.00000 0.00182 0.00219 2.09658 A28 1.55105 0.00001 0.00000 -0.02448 -0.02431 1.52673 A29 1.77386 0.00000 0.00000 -0.00226 -0.00051 1.77335 A30 2.00264 0.00000 0.00000 -0.00841 -0.00863 1.99400 D1 0.00044 0.00000 0.00000 -0.07854 -0.07858 -0.07813 D2 2.96491 0.00000 0.00000 -0.08693 -0.08783 2.87708 D3 -2.96405 -0.00001 0.00000 -0.05529 -0.05440 -3.01845 D4 0.00041 0.00000 0.00000 -0.06368 -0.06365 -0.06324 D5 1.04291 0.00001 0.00000 -0.00481 -0.00660 1.03631 D6 -0.60436 0.00000 0.00000 0.00669 0.00637 -0.59799 D7 2.95103 0.00001 0.00000 0.01077 0.00962 2.96065 D8 -1.91942 0.00000 0.00000 0.01732 0.01632 -1.90310 D9 2.71650 0.00000 0.00000 0.02882 0.02929 2.74579 D10 -0.01130 0.00000 0.00000 0.03290 0.03254 0.02123 D11 -1.04300 0.00000 0.00000 0.02057 0.02221 -1.02080 D12 0.60417 0.00000 0.00000 0.01102 0.01135 0.61552 D13 -2.95133 0.00000 0.00000 0.00525 0.00626 -2.94506 D14 1.91932 0.00000 0.00000 0.01676 0.01768 1.93699 D15 -2.71670 0.00000 0.00000 0.00722 0.00682 -2.70987 D16 0.01099 0.00001 0.00000 0.00145 0.00174 0.01273 D17 0.00061 0.00000 0.00000 -0.09634 -0.09643 -0.09583 D18 2.69736 0.00000 0.00000 -0.10940 -0.10803 2.58932 D19 -1.78482 0.00000 0.00000 -0.15548 -0.15464 -1.93946 D20 -2.69619 0.00000 0.00000 -0.09736 -0.09878 -2.79497 D21 0.00056 0.00000 0.00000 -0.11042 -0.11038 -0.10982 D22 1.80157 0.00000 0.00000 -0.15650 -0.15699 1.64458 D23 1.78657 0.00000 0.00000 -0.11863 -0.11920 1.66736 D24 -1.79987 0.00000 0.00000 -0.13169 -0.13080 -1.93067 D25 0.00114 0.00000 0.00000 -0.17777 -0.17741 -0.17627 D26 3.03655 0.00000 0.00000 0.13376 0.13378 -3.11285 D27 0.91592 0.00000 0.00000 0.13906 0.13928 1.05520 D28 -1.09193 0.00000 0.00000 0.14928 0.14952 -0.94242 D29 -1.23453 0.00000 0.00000 0.13323 0.13296 -1.10157 D30 2.92802 0.00000 0.00000 0.13853 0.13846 3.06648 D31 0.92017 0.00000 0.00000 0.14875 0.14870 1.06887 D32 0.90368 0.00001 0.00000 0.13633 0.13594 1.03962 D33 -1.21695 0.00000 0.00000 0.14163 0.14144 -1.07551 D34 3.05838 0.00000 0.00000 0.15185 0.15168 -3.07313 D35 -0.90559 0.00000 0.00000 0.15802 0.15832 -0.74727 D36 1.21506 0.00000 0.00000 0.16156 0.16154 1.37660 D37 -3.06020 0.00000 0.00000 0.14745 0.14754 -2.91267 D38 -3.03834 0.00000 0.00000 0.14444 0.14418 -2.89416 D39 -0.91769 0.00000 0.00000 0.14798 0.14740 -0.77029 D40 1.09023 0.00000 0.00000 0.13387 0.13340 1.22363 D41 1.23274 0.00000 0.00000 0.14502 0.14558 1.37832 D42 -2.92979 0.00000 0.00000 0.14856 0.14880 -2.78099 D43 -0.92187 0.00000 0.00000 0.13445 0.13480 -0.78707 Item Value Threshold Converged? Maximum Force 0.000045 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.298696 0.000060 NO RMS Displacement 0.085094 0.000040 NO Predicted change in Energy=-6.785794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283668 -0.043488 0.640093 2 6 0 -0.763577 1.262127 0.564421 3 1 0 -0.919516 -0.813914 1.110569 4 1 0 -1.788875 1.487598 0.903791 5 6 0 1.431869 2.098544 1.879602 6 1 0 1.972612 2.990589 1.525804 7 1 0 0.648189 2.290781 2.626236 8 6 0 2.020862 0.856270 1.811476 9 1 0 2.998719 0.744943 1.318658 10 1 0 1.785428 0.090328 2.564780 11 6 0 0.075755 2.316514 0.281265 12 1 0 0.920293 2.198051 -0.414418 13 1 0 -0.265463 3.354099 0.402726 14 6 0 1.033649 -0.340442 0.362460 15 1 0 1.598594 0.208563 -0.404883 16 1 0 1.433676 -1.337791 0.589895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393079 0.000000 3 H 1.104176 2.152333 0.000000 4 H 2.163194 1.103288 2.468907 0.000000 5 C 3.011270 2.692448 3.821365 3.420329 0.000000 6 H 3.883414 3.376177 4.796985 4.098130 1.101508 7 H 3.203425 2.702275 3.793952 3.090501 1.099351 8 C 2.737254 3.077818 3.453492 3.966934 1.376517 9 H 3.443274 3.871850 4.222073 4.862582 2.145207 10 H 2.829043 3.445573 3.201422 4.181733 2.151141 11 C 2.414032 1.377094 3.387903 2.133421 2.107425 12 H 2.754272 2.160902 3.844791 3.095482 2.352475 13 H 3.405917 2.156527 4.277985 2.460828 2.576531 14 C 1.378617 2.416410 2.144457 3.406084 2.899819 15 H 2.167583 2.762136 3.111741 3.850130 2.969629 16 H 2.151049 3.404136 2.466386 4.297231 3.670388 6 7 8 9 10 6 H 0.000000 7 H 1.858704 0.000000 8 C 2.153892 2.146133 0.000000 9 H 2.477646 3.102316 1.100667 0.000000 10 H 3.086426 2.477717 1.099802 1.858337 0.000000 11 C 2.366711 2.413966 2.873552 3.477030 3.618471 12 H 2.345198 3.054213 2.822452 3.071633 3.750544 13 H 2.530301 2.628574 3.667561 4.278026 4.419596 14 C 3.651135 3.492362 2.122818 2.440056 2.366632 15 H 3.406921 3.798234 2.347357 2.284436 2.977883 16 H 4.461082 4.234408 2.578944 2.705224 2.462402 11 12 13 14 15 11 C 0.000000 12 H 1.100569 0.000000 13 H 1.098984 1.846669 0.000000 14 C 2.825521 2.657129 3.916496 0.000000 15 H 2.689479 2.101963 3.744508 1.099720 0.000000 16 H 3.910646 3.711387 4.993590 1.098387 1.846075 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 1.210169 0.759489 0.304464 2 6 0 1.305725 -0.629249 0.250186 3 1 0 1.730851 1.293715 1.118527 4 1 0 1.953277 -1.160556 0.968263 5 6 0 -1.382057 -0.772814 0.317220 6 1 0 -1.909027 -1.453269 -0.370243 7 1 0 -1.119712 -1.203802 1.293947 8 6 0 -1.519324 0.590593 0.186544 9 1 0 -2.085378 1.000607 -0.663714 10 1 0 -1.469788 1.239124 1.073403 11 6 0 0.450875 -1.374183 -0.531283 12 1 0 0.093899 -0.995529 -1.501047 13 1 0 0.408170 -2.467797 -0.431538 14 6 0 0.306196 1.447108 -0.476944 15 1 0 0.042368 1.105764 -1.488508 16 1 0 0.125834 2.516075 -0.300211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4063993 3.8650489 2.4588354 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3517849338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999503 -0.000468 -0.001936 -0.031476 Ang= -3.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.112534872503 A.U. after 15 cycles NFock= 14 Conv=0.71D-09 -V/T= 1.0053 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 -0.001490522 -0.005124618 0.002825500 2 6 -0.006909021 0.002957262 0.002718045 3 1 -0.000651722 0.000825368 -0.002051665 4 1 0.000132982 -0.002687934 0.000870284 5 6 -0.002267339 0.007408712 0.000753835 6 1 -0.000441257 -0.000480773 -0.000383043 7 1 0.000164599 0.000840258 0.000975217 8 6 0.003176879 -0.005914163 0.001818046 9 1 -0.000404599 -0.000926339 -0.000185451 10 1 -0.000330993 -0.000383679 -0.000057095 11 6 0.005098883 0.004652691 -0.004418758 12 1 0.000765942 0.000214779 -0.000867509 13 1 -0.000861653 -0.000360487 0.000550612 14 6 0.004322327 -0.001032110 -0.001723335 15 1 -0.000380566 0.000509410 -0.001418746 16 1 0.000076061 -0.000498377 0.000594063 ------------------------------------------------------------------- Cartesian Forces: Max 0.007408712 RMS 0.002588720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008278856 RMS 0.001493623 Search for a saddle point. Step number 35 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 14 15 16 17 23 24 28 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09395 0.00166 0.00952 0.01158 0.01557 Eigenvalues --- 0.01596 0.01771 0.02743 0.02768 0.02984 Eigenvalues --- 0.03257 0.03315 0.03429 0.04409 0.04568 Eigenvalues --- 0.04763 0.05296 0.05738 0.05895 0.06070 Eigenvalues --- 0.06171 0.06766 0.07649 0.09889 0.10341 Eigenvalues --- 0.11417 0.13605 0.17393 0.30709 0.30863 Eigenvalues --- 0.31681 0.32140 0.32384 0.33948 0.38695 Eigenvalues --- 0.38832 0.40200 0.41612 0.43552 0.53500 Eigenvalues --- 0.58281 0.59698 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58333 0.55591 0.20857 -0.18691 -0.16406 D6 R1 D12 D9 D15 1 0.15868 0.15136 -0.14378 0.14303 -0.13280 RFO step: Lambda0=2.501313336D-06 Lambda=-1.34005532D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04973591 RMS(Int)= 0.00125996 Iteration 2 RMS(Cart)= 0.00158356 RMS(Int)= 0.00039325 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00039325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00486 0.00000 0.00870 0.00890 2.64144 R2 2.08659 -0.00107 0.00000 -0.00436 -0.00436 2.08223 R3 2.60521 0.00392 0.00000 0.00668 0.00672 2.61193 R4 2.08491 -0.00041 0.00000 -0.00308 -0.00308 2.08183 R5 2.60233 0.00711 0.00000 0.01013 0.01030 2.61263 R6 2.08155 -0.00048 0.00000 -0.00259 -0.00259 2.07896 R7 2.07747 0.00069 0.00000 0.00080 0.00080 2.07827 R8 2.60124 0.00828 0.00000 0.01421 0.01402 2.61526 R9 3.98246 0.00148 0.00000 0.01633 0.01631 3.99877 R10 2.07996 -0.00018 0.00000 -0.00121 -0.00121 2.07875 R11 2.07832 0.00030 0.00000 -0.00041 -0.00041 2.07792 R12 4.01154 0.00103 0.00000 0.00009 -0.00002 4.01152 R13 2.07977 0.00111 0.00000 0.00063 0.00063 2.08041 R14 2.07678 -0.00001 0.00000 -0.00039 -0.00039 2.07638 R15 2.07817 0.00105 0.00000 0.00184 0.00184 2.08001 R16 2.07565 0.00060 0.00000 0.00115 0.00115 2.07680 A1 2.06997 -0.00119 0.00000 -0.00456 -0.00450 2.06546 A2 2.11778 0.00064 0.00000 -0.00010 -0.00055 2.11723 A3 2.07804 0.00064 0.00000 0.00840 0.00854 2.08658 A4 2.08859 -0.00247 0.00000 -0.02122 -0.02115 2.06745 A5 2.11623 -0.00067 0.00000 -0.00250 -0.00278 2.11346 A6 2.06370 0.00319 0.00000 0.02487 0.02501 2.08871 A7 2.01139 -0.00018 0.00000 0.00070 0.00062 2.01202 A8 2.10007 0.00026 0.00000 -0.00307 -0.00298 2.09709 A9 1.55933 -0.00032 0.00000 0.00503 0.00581 1.56513 A10 2.09030 -0.00010 0.00000 0.00090 0.00105 2.09135 A11 1.60910 0.00055 0.00000 -0.00826 -0.00759 1.60151 A12 1.90832 -0.00021 0.00000 0.00647 0.00473 1.91305 A13 2.08700 0.00013 0.00000 0.00490 0.00490 2.09191 A14 2.09789 0.00029 0.00000 -0.00158 -0.00165 2.09624 A15 1.92149 0.00061 0.00000 0.00315 0.00130 1.92279 A16 2.01133 -0.00023 0.00000 0.00108 0.00125 2.01258 A17 1.62133 -0.00090 0.00000 -0.03772 -0.03702 1.58431 A18 1.54617 -0.00023 0.00000 0.02443 0.02522 1.57139 A19 1.72852 -0.00083 0.00000 -0.00122 -0.00201 1.72650 A20 2.11211 0.00010 0.00000 0.00205 0.00206 2.11418 A21 2.10705 -0.00024 0.00000 -0.01089 -0.01082 2.09624 A22 1.54528 0.00089 0.00000 0.00962 0.00962 1.55490 A23 1.78608 0.00000 0.00000 -0.00851 -0.00803 1.77805 A24 1.99297 0.00016 0.00000 0.00964 0.00964 2.00260 A25 1.75735 -0.00052 0.00000 -0.01474 -0.01572 1.74164 A26 2.12217 -0.00001 0.00000 -0.00366 -0.00360 2.11857 A27 2.09658 -0.00037 0.00000 -0.00488 -0.00476 2.09181 A28 1.52673 0.00056 0.00000 0.01910 0.01915 1.54589 A29 1.77335 0.00026 0.00000 -0.00103 -0.00048 1.77287 A30 1.99400 0.00030 0.00000 0.00812 0.00805 2.00205 D1 -0.07813 0.00046 0.00000 0.05977 0.05976 -0.01837 D2 2.87708 0.00114 0.00000 0.06962 0.06923 2.94631 D3 -3.01845 -0.00012 0.00000 0.03746 0.03783 -2.98062 D4 -0.06324 0.00057 0.00000 0.04731 0.04729 -0.01595 D5 1.03631 -0.00007 0.00000 0.00151 0.00088 1.03719 D6 -0.59799 -0.00041 0.00000 -0.01124 -0.01133 -0.60932 D7 2.96065 -0.00026 0.00000 -0.01193 -0.01229 2.94836 D8 -1.90310 -0.00043 0.00000 -0.01944 -0.01983 -1.92293 D9 2.74579 -0.00078 0.00000 -0.03219 -0.03205 2.71374 D10 0.02123 -0.00063 0.00000 -0.03288 -0.03300 -0.01176 D11 -1.02080 -0.00079 0.00000 -0.02629 -0.02571 -1.04651 D12 0.61552 -0.00022 0.00000 -0.01524 -0.01514 0.60038 D13 -2.94506 -0.00012 0.00000 -0.01077 -0.01045 -2.95551 D14 1.93699 -0.00069 0.00000 -0.02131 -0.02096 1.91604 D15 -2.70987 -0.00012 0.00000 -0.01027 -0.01038 -2.72025 D16 0.01273 -0.00002 0.00000 -0.00579 -0.00569 0.00704 D17 -0.09583 -0.00014 0.00000 0.04779 0.04776 -0.04807 D18 2.58932 0.00027 0.00000 0.05895 0.05940 2.64872 D19 -1.93946 0.00052 0.00000 0.09087 0.09115 -1.84831 D20 -2.79497 -0.00006 0.00000 0.05139 0.05094 -2.74403 D21 -0.10982 0.00035 0.00000 0.06255 0.06258 -0.04724 D22 1.64458 0.00060 0.00000 0.09448 0.09433 1.73891 D23 1.66736 -0.00055 0.00000 0.05693 0.05675 1.72411 D24 -1.93067 -0.00015 0.00000 0.06810 0.06839 -1.86228 D25 -0.17627 0.00010 0.00000 0.10002 0.10014 -0.07613 D26 -3.11285 0.00004 0.00000 -0.07103 -0.07101 3.09933 D27 1.05520 -0.00016 0.00000 -0.07467 -0.07461 0.98059 D28 -0.94242 -0.00052 0.00000 -0.08615 -0.08607 -1.02849 D29 -1.10157 -0.00015 0.00000 -0.07019 -0.07023 -1.17180 D30 3.06648 -0.00035 0.00000 -0.07383 -0.07384 2.99264 D31 1.06887 -0.00071 0.00000 -0.08531 -0.08529 0.98357 D32 1.03962 -0.00007 0.00000 -0.07110 -0.07117 0.96845 D33 -1.07551 -0.00027 0.00000 -0.07474 -0.07478 -1.15029 D34 -3.07313 -0.00064 0.00000 -0.08622 -0.08623 3.12383 D35 -0.74727 -0.00069 0.00000 -0.09178 -0.09165 -0.83893 D36 1.37660 -0.00063 0.00000 -0.09275 -0.09278 1.28382 D37 -2.91267 -0.00020 0.00000 -0.08058 -0.08056 -2.99323 D38 -2.89416 -0.00059 0.00000 -0.08044 -0.08051 -2.97468 D39 -0.77029 -0.00053 0.00000 -0.08141 -0.08164 -0.85193 D40 1.22363 -0.00010 0.00000 -0.06924 -0.06942 1.15421 D41 1.37832 -0.00035 0.00000 -0.08273 -0.08245 1.29588 D42 -2.78099 -0.00028 0.00000 -0.08370 -0.08357 -2.86456 D43 -0.78707 0.00014 0.00000 -0.07153 -0.07135 -0.85842 Item Value Threshold Converged? Maximum Force 0.008279 0.000015 NO RMS Force 0.001494 0.000010 NO Maximum Displacement 0.168647 0.000060 NO RMS Displacement 0.049659 0.000040 NO Predicted change in Energy=-7.914350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270629 -0.052609 0.626659 2 6 0 -0.764578 1.254415 0.587744 3 1 0 -0.911326 -0.841486 1.052448 4 1 0 -1.781340 1.442845 0.967662 5 6 0 1.455186 2.117662 1.862082 6 1 0 2.027797 2.965269 1.457129 7 1 0 0.695109 2.380025 2.612380 8 6 0 1.993999 0.843042 1.844705 9 1 0 2.977864 0.670620 1.383906 10 1 0 1.696240 0.107937 2.606317 11 6 0 0.060916 2.320868 0.283343 12 1 0 0.886969 2.213897 -0.436508 13 1 0 -0.293984 3.350875 0.426298 14 6 0 1.054037 -0.328505 0.344619 15 1 0 1.610271 0.244653 -0.412756 16 1 0 1.462015 -1.326738 0.556449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397788 0.000000 3 H 1.101869 2.151809 0.000000 4 H 2.152885 1.101658 2.445870 0.000000 5 C 3.035586 2.701201 3.874589 3.424977 0.000000 6 H 3.883301 3.388246 4.826343 4.131208 1.100140 7 H 3.285337 2.738034 3.923283 3.117082 1.099772 8 C 2.722933 3.059236 3.450538 3.922009 1.383936 9 H 3.413091 3.870473 4.185944 4.839382 2.154328 10 H 2.795245 3.382998 3.180458 4.069489 2.156616 11 C 2.420987 1.382542 3.396654 2.152470 2.116057 12 H 2.758152 2.167327 3.845285 3.112248 2.369735 13 H 3.409456 2.154686 4.283581 2.479089 2.577186 14 C 1.382173 2.423242 2.151005 3.400769 2.906432 15 H 2.169454 2.767765 3.112069 3.852823 2.950780 16 H 2.151833 3.408965 2.472697 4.284745 3.683560 6 7 8 9 10 6 H 0.000000 7 H 1.858272 0.000000 8 C 2.157593 2.153778 0.000000 9 H 2.484634 3.105187 1.100025 0.000000 10 H 3.097566 2.482879 1.099587 1.858348 0.000000 11 C 2.379421 2.414563 2.891130 3.527484 3.601049 12 H 2.334932 3.059432 2.882480 3.172925 3.787977 13 H 2.569430 2.588399 3.679127 4.336562 4.385217 14 C 3.610378 3.550732 2.122806 2.404055 2.391272 15 H 3.327544 3.814286 2.366738 2.297772 3.023390 16 H 4.421839 4.307562 2.578867 2.640440 2.512989 11 12 13 14 15 11 C 0.000000 12 H 1.100904 0.000000 13 H 1.098775 1.852513 0.000000 14 C 2.830056 2.664935 3.919397 0.000000 15 H 2.682484 2.098011 3.738825 1.100693 0.000000 16 H 3.916974 3.721926 4.998053 1.098994 1.852190 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 1.249168 0.703744 0.295772 2 6 0 1.262105 -0.693847 0.276197 3 1 0 1.825573 1.221275 1.079376 4 1 0 1.861618 -1.223897 1.033351 5 6 0 -1.439065 -0.706195 0.279726 6 1 0 -1.987705 -1.302429 -0.464455 7 1 0 -1.248706 -1.210959 1.238098 8 6 0 -1.472697 0.676235 0.224646 9 1 0 -2.012085 1.178821 -0.591762 10 1 0 -1.353889 1.267899 1.143837 11 6 0 0.388722 -1.404765 -0.525813 12 1 0 0.080644 -1.021873 -1.510938 13 1 0 0.288887 -2.492117 -0.403319 14 6 0 0.377482 1.425133 -0.498057 15 1 0 0.094801 1.076075 -1.502932 16 1 0 0.256570 2.505379 -0.336087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738212 3.8571607 2.4530976 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1813770130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 -0.000184 0.001763 0.026822 Ang= -3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111751576375 A.U. after 15 cycles NFock= 14 Conv=0.46D-09 -V/T= 1.0052 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 0.000323747 0.000449548 0.000076812 2 6 0.000617412 -0.000212523 -0.000124220 3 1 -0.000138374 -0.000048741 -0.000207932 4 1 0.000023009 0.000000637 0.000139766 5 6 0.000215925 -0.000860011 -0.000237867 6 1 0.000043956 -0.000133219 -0.000264014 7 1 0.000225038 0.000202051 0.000058215 8 6 -0.000685007 0.000767777 0.000062732 9 1 0.000129810 -0.000056691 0.000217807 10 1 -0.000251516 0.000039717 -0.000117657 11 6 -0.000124240 -0.000637818 0.000122124 12 1 0.000001897 0.000142562 0.000000705 13 1 -0.000087637 -0.000068889 0.000159856 14 6 -0.000167003 0.000250703 0.000178982 15 1 -0.000251670 0.000115925 -0.000019213 16 1 0.000124653 0.000048971 -0.000046097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860011 RMS 0.000281024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094123 RMS 0.000180347 Search for a saddle point. Step number 36 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 11 12 14 15 17 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09223 0.00126 0.01020 0.01213 0.01524 Eigenvalues --- 0.01620 0.01757 0.02755 0.02788 0.02982 Eigenvalues --- 0.03213 0.03316 0.03479 0.04406 0.04583 Eigenvalues --- 0.04756 0.05307 0.05755 0.05895 0.06068 Eigenvalues --- 0.06107 0.06790 0.07611 0.09892 0.10310 Eigenvalues --- 0.11435 0.13595 0.17443 0.30709 0.30870 Eigenvalues --- 0.31752 0.32141 0.32429 0.33953 0.38695 Eigenvalues --- 0.38833 0.40386 0.41615 0.43854 0.53749 Eigenvalues --- 0.58428 0.59885 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 -0.58028 -0.56212 -0.20806 0.18603 0.16995 D6 R1 D12 D9 D15 1 -0.15696 -0.14700 0.13833 -0.13781 0.12803 RFO step: Lambda0=6.916131235D-08 Lambda=-2.50917454D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04352155 RMS(Int)= 0.00100646 Iteration 2 RMS(Cart)= 0.00125302 RMS(Int)= 0.00031247 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00031247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64144 -0.00071 0.00000 -0.00328 -0.00306 2.63837 R2 2.08223 0.00004 0.00000 0.00038 0.00038 2.08261 R3 2.61193 -0.00050 0.00000 -0.00341 -0.00330 2.60863 R4 2.08183 0.00003 0.00000 0.00102 0.00102 2.08285 R5 2.61263 -0.00057 0.00000 -0.00457 -0.00445 2.60817 R6 2.07896 0.00002 0.00000 0.00093 0.00093 2.07989 R7 2.07827 -0.00007 0.00000 -0.00044 -0.00044 2.07783 R8 2.61526 -0.00109 0.00000 -0.00738 -0.00760 2.60766 R9 3.99877 -0.00029 0.00000 0.00150 0.00144 4.00021 R10 2.07875 0.00003 0.00000 0.00108 0.00108 2.07982 R11 2.07792 -0.00004 0.00000 0.00013 0.00013 2.07804 R12 4.01152 -0.00020 0.00000 -0.00674 -0.00683 4.00469 R13 2.08041 -0.00001 0.00000 -0.00009 -0.00009 2.08031 R14 2.07638 -0.00002 0.00000 0.00043 0.00043 2.07682 R15 2.08001 -0.00005 0.00000 0.00017 0.00017 2.08018 R16 2.07680 -0.00001 0.00000 -0.00046 -0.00046 2.07633 A1 2.06546 0.00000 0.00000 -0.00177 -0.00170 2.06376 A2 2.11723 -0.00008 0.00000 -0.00280 -0.00303 2.11420 A3 2.08658 0.00010 0.00000 0.00474 0.00485 2.09143 A4 2.06745 -0.00001 0.00000 -0.00365 -0.00358 2.06387 A5 2.11346 -0.00001 0.00000 0.00282 0.00261 2.11607 A6 2.08871 0.00003 0.00000 0.00029 0.00039 2.08909 A7 2.01202 0.00000 0.00000 -0.00062 -0.00065 2.01137 A8 2.09709 -0.00005 0.00000 -0.00384 -0.00376 2.09333 A9 1.56513 0.00003 0.00000 0.00874 0.00936 1.57449 A10 2.09135 0.00005 0.00000 0.00533 0.00543 2.09678 A11 1.60151 0.00001 0.00000 -0.01960 -0.01898 1.58253 A12 1.91305 -0.00004 0.00000 0.00802 0.00655 1.91960 A13 2.09191 -0.00006 0.00000 0.00228 0.00238 2.09428 A14 2.09624 0.00005 0.00000 -0.00114 -0.00108 2.09516 A15 1.92279 -0.00002 0.00000 -0.00272 -0.00423 1.91857 A16 2.01258 0.00001 0.00000 -0.00114 -0.00116 2.01142 A17 1.58431 0.00002 0.00000 -0.01230 -0.01169 1.57262 A18 1.57139 0.00001 0.00000 0.01498 0.01561 1.58701 A19 1.72650 0.00005 0.00000 0.00832 0.00767 1.73417 A20 2.11418 0.00002 0.00000 0.00312 0.00310 2.11727 A21 2.09624 -0.00003 0.00000 -0.00106 -0.00092 2.09531 A22 1.55490 0.00004 0.00000 -0.00213 -0.00208 1.55282 A23 1.77805 -0.00011 0.00000 -0.00558 -0.00516 1.77289 A24 2.00260 0.00001 0.00000 -0.00244 -0.00249 2.00012 A25 1.74164 0.00001 0.00000 -0.01050 -0.01112 1.73052 A26 2.11857 -0.00006 0.00000 -0.00547 -0.00550 2.11307 A27 2.09181 0.00001 0.00000 0.00576 0.00590 2.09771 A28 1.54589 0.00002 0.00000 0.00394 0.00393 1.54982 A29 1.77287 -0.00002 0.00000 0.00446 0.00491 1.77778 A30 2.00205 0.00004 0.00000 0.00053 0.00049 2.00254 D1 -0.01837 0.00013 0.00000 0.02672 0.02670 0.00833 D2 2.94631 0.00014 0.00000 0.02325 0.02304 2.96935 D3 -2.98062 0.00007 0.00000 0.02521 0.02538 -2.95525 D4 -0.01595 0.00008 0.00000 0.02174 0.02172 0.00577 D5 1.03719 0.00000 0.00000 0.00519 0.00477 1.04196 D6 -0.60932 -0.00002 0.00000 0.00825 0.00816 -0.60116 D7 2.94836 -0.00001 0.00000 0.00580 0.00552 2.95388 D8 -1.92293 -0.00005 0.00000 0.00433 0.00410 -1.91883 D9 2.71374 -0.00007 0.00000 0.00739 0.00749 2.72123 D10 -0.01176 -0.00006 0.00000 0.00494 0.00485 -0.00691 D11 -1.04651 -0.00009 0.00000 0.00046 0.00086 -1.04565 D12 0.60038 -0.00001 0.00000 0.00372 0.00379 0.60418 D13 -2.95551 0.00001 0.00000 0.00206 0.00233 -2.95318 D14 1.91604 -0.00008 0.00000 -0.00344 -0.00325 1.91279 D15 -2.72025 0.00000 0.00000 -0.00018 -0.00031 -2.72056 D16 0.00704 0.00002 0.00000 -0.00184 -0.00177 0.00527 D17 -0.04807 0.00011 0.00000 0.06070 0.06070 0.01263 D18 2.64872 0.00011 0.00000 0.06039 0.06077 2.70949 D19 -1.84831 0.00013 0.00000 0.07688 0.07706 -1.77125 D20 -2.74403 0.00011 0.00000 0.05861 0.05824 -2.68579 D21 -0.04724 0.00011 0.00000 0.05831 0.05831 0.01107 D22 1.73891 0.00013 0.00000 0.07479 0.07460 1.81351 D23 1.72411 0.00010 0.00000 0.07514 0.07497 1.79908 D24 -1.86228 0.00010 0.00000 0.07484 0.07504 -1.78725 D25 -0.07613 0.00012 0.00000 0.09132 0.09133 0.01520 D26 3.09933 -0.00008 0.00000 -0.07442 -0.07440 3.02493 D27 0.98059 -0.00011 0.00000 -0.07786 -0.07778 0.90281 D28 -1.02849 -0.00013 0.00000 -0.07442 -0.07437 -1.10285 D29 -1.17180 -0.00008 0.00000 -0.07492 -0.07500 -1.24680 D30 2.99264 -0.00011 0.00000 -0.07836 -0.07838 2.91426 D31 0.98357 -0.00012 0.00000 -0.07493 -0.07497 0.90860 D32 0.96845 -0.00003 0.00000 -0.07565 -0.07576 0.89270 D33 -1.15029 -0.00006 0.00000 -0.07908 -0.07914 -1.22942 D34 3.12383 -0.00008 0.00000 -0.07565 -0.07573 3.04810 D35 -0.83893 -0.00015 0.00000 -0.07920 -0.07908 -0.91801 D36 1.28382 -0.00020 0.00000 -0.08484 -0.08480 1.19902 D37 -2.99323 -0.00015 0.00000 -0.08315 -0.08309 -3.07632 D38 -2.97468 -0.00008 0.00000 -0.07556 -0.07556 -3.05024 D39 -0.85193 -0.00013 0.00000 -0.08120 -0.08128 -0.93321 D40 1.15421 -0.00009 0.00000 -0.07951 -0.07957 1.07464 D41 1.29588 -0.00009 0.00000 -0.07456 -0.07445 1.22143 D42 -2.86456 -0.00014 0.00000 -0.08020 -0.08016 -2.94472 D43 -0.85842 -0.00010 0.00000 -0.07851 -0.07846 -0.93688 Item Value Threshold Converged? Maximum Force 0.001094 0.000015 NO RMS Force 0.000180 0.000010 NO Maximum Displacement 0.160926 0.000060 NO RMS Displacement 0.043515 0.000040 NO Predicted change in Energy=-1.457674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259252 -0.060332 0.616108 2 6 0 -0.763346 1.241560 0.600287 3 1 0 -0.896444 -0.861399 1.024567 4 1 0 -1.774128 1.414578 1.004293 5 6 0 1.477915 2.123525 1.839286 6 1 0 2.078105 2.928986 1.389409 7 1 0 0.738269 2.450120 2.584437 8 6 0 1.967700 0.833785 1.868434 9 1 0 2.962706 0.613591 1.452760 10 1 0 1.611082 0.126546 2.631241 11 6 0 0.044171 2.318185 0.294164 12 1 0 0.856751 2.232351 -0.443554 13 1 0 -0.318807 3.342526 0.457819 14 6 0 1.067380 -0.315552 0.332395 15 1 0 1.616040 0.286633 -0.407923 16 1 0 1.490405 -1.312331 0.518755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396167 0.000000 3 H 1.102072 2.149458 0.000000 4 H 2.149627 1.102196 2.439429 0.000000 5 C 3.046825 2.708548 3.900144 3.431559 0.000000 6 H 3.872628 3.397641 4.831984 4.157095 1.100629 7 H 3.342414 2.766282 4.008945 3.143459 1.099541 8 C 2.706859 3.038601 3.433524 3.883985 1.379916 9 H 3.396347 3.873567 4.153551 4.824966 2.152652 10 H 2.755692 3.317521 3.137694 3.970596 2.152406 11 C 2.419309 1.380187 3.395291 2.151046 2.116817 12 H 2.761293 2.167022 3.847125 3.112321 2.368342 13 H 3.407058 2.152201 4.281105 2.476606 2.573446 14 C 1.380428 2.418248 2.152593 3.393960 2.896266 15 H 2.164657 2.754968 3.111685 3.841855 2.905718 16 H 2.153667 3.407111 2.481177 4.281233 3.680905 6 7 8 9 10 6 H 0.000000 7 H 1.858108 0.000000 8 C 2.152097 2.153300 0.000000 9 H 2.479433 3.098654 1.100594 0.000000 10 H 3.100633 2.482537 1.099654 1.858203 0.000000 11 C 2.389462 2.396774 2.895123 3.572931 3.566570 12 H 2.310142 3.038122 2.921555 3.263654 3.802341 13 H 2.604623 2.536986 3.675831 4.382388 4.334831 14 C 3.558914 3.581752 2.119191 2.389725 2.403281 15 H 3.228922 3.795441 2.367455 2.320033 3.043382 16 H 4.369462 4.357613 2.579779 2.597924 2.558814 11 12 13 14 15 11 C 0.000000 12 H 1.100855 0.000000 13 H 1.099004 1.851189 0.000000 14 C 2.825772 2.671755 3.913922 0.000000 15 H 2.662875 2.088925 3.719089 1.100784 0.000000 16 H 3.914420 3.727241 4.994463 1.098749 1.852350 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 1.267419 0.676051 0.284469 2 6 0 1.238575 -0.719812 0.288738 3 1 0 1.867553 1.187660 1.054312 4 1 0 1.810742 -1.251075 1.066697 5 6 0 -1.469048 -0.663142 0.246388 6 1 0 -2.021104 -1.193739 -0.544236 7 1 0 -1.330560 -1.226422 1.180480 8 6 0 -1.439013 0.716395 0.258309 9 1 0 -1.976696 1.285129 -0.515478 10 1 0 -1.265975 1.255188 1.201176 11 6 0 0.357372 -1.420039 -0.510060 12 1 0 0.073597 -1.052082 -1.508039 13 1 0 0.224398 -2.501462 -0.366348 14 6 0 0.410009 1.405239 -0.514727 15 1 0 0.106261 1.036587 -1.506471 16 1 0 0.319905 2.492067 -0.380800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3837281 3.8660481 2.4600593 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2763456320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.000582 0.000249 0.013975 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111685819186 A.U. after 15 cycles NFock= 14 Conv=0.44D-09 -V/T= 1.0052 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 -0.000880330 -0.001743439 0.000554606 2 6 -0.002018640 0.000581289 0.000543363 3 1 0.000281034 -0.000183074 -0.000044528 4 1 -0.000016264 0.000164515 -0.000255744 5 6 -0.000564432 0.003073508 0.000045252 6 1 -0.000034890 0.000055716 0.000213063 7 1 -0.000128123 0.000014769 0.000124552 8 6 0.001688766 -0.002783306 0.000482468 9 1 -0.000183380 -0.000136604 -0.000076385 10 1 0.000072959 -0.000104265 0.000085024 11 6 0.000487659 0.001760423 -0.000911771 12 1 0.000035128 -0.000086952 -0.000022018 13 1 -0.000072792 0.000016753 0.000069452 14 6 0.001070527 -0.000514608 -0.000883427 15 1 0.000318476 -0.000109948 -0.000108949 16 1 -0.000055699 -0.000004776 0.000185042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073508 RMS 0.000870122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003572485 RMS 0.000550159 Search for a saddle point. Step number 37 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 11 12 14 17 18 21 22 24 25 26 28 29 30 31 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09259 0.00168 0.00698 0.01193 0.01518 Eigenvalues --- 0.01629 0.01752 0.02748 0.02806 0.03028 Eigenvalues --- 0.03259 0.03276 0.03443 0.04405 0.04604 Eigenvalues --- 0.04745 0.05322 0.05794 0.05885 0.06073 Eigenvalues --- 0.06169 0.06940 0.07659 0.10097 0.10553 Eigenvalues --- 0.11446 0.13590 0.17827 0.30710 0.30890 Eigenvalues --- 0.31791 0.32141 0.32524 0.33954 0.38700 Eigenvalues --- 0.38838 0.40519 0.41618 0.44086 0.55513 Eigenvalues --- 0.59107 0.60661 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58110 0.56301 0.20799 -0.18462 -0.16836 D6 R1 D12 D9 D15 1 0.15695 0.14700 -0.13955 0.13656 -0.12992 RFO step: Lambda0=7.479138422D-08 Lambda=-7.12903940D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00655807 RMS(Int)= 0.00002285 Iteration 2 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63837 0.00247 0.00000 0.00330 0.00331 2.64168 R2 2.08261 -0.00005 0.00000 -0.00051 -0.00051 2.08211 R3 2.60863 0.00164 0.00000 0.00380 0.00381 2.61244 R4 2.08285 -0.00005 0.00000 -0.00073 -0.00073 2.08212 R5 2.60817 0.00192 0.00000 0.00435 0.00435 2.61253 R6 2.07989 -0.00007 0.00000 -0.00057 -0.00057 2.07932 R7 2.07783 0.00017 0.00000 0.00010 0.00010 2.07793 R8 2.60766 0.00357 0.00000 0.00777 0.00777 2.61543 R9 4.00021 0.00082 0.00000 0.00041 0.00041 4.00062 R10 2.07982 -0.00011 0.00000 -0.00096 -0.00096 2.07886 R11 2.07804 0.00010 0.00000 -0.00040 -0.00040 2.07764 R12 4.00469 0.00050 0.00000 0.00426 0.00426 4.00895 R13 2.08031 0.00005 0.00000 -0.00010 -0.00010 2.08022 R14 2.07682 0.00005 0.00000 -0.00006 -0.00006 2.07676 R15 2.08018 0.00017 0.00000 -0.00016 -0.00016 2.08002 R16 2.07633 0.00001 0.00000 0.00014 0.00014 2.07647 A1 2.06376 0.00028 0.00000 0.00445 0.00444 2.06820 A2 2.11420 0.00010 0.00000 0.00062 0.00061 2.11482 A3 2.09143 -0.00038 0.00000 -0.00466 -0.00466 2.08677 A4 2.06387 0.00024 0.00000 0.00371 0.00371 2.06757 A5 2.11607 -0.00009 0.00000 -0.00109 -0.00110 2.11497 A6 2.08909 -0.00015 0.00000 -0.00237 -0.00237 2.08673 A7 2.01137 -0.00003 0.00000 0.00032 0.00031 2.01168 A8 2.09333 0.00007 0.00000 -0.00089 -0.00089 2.09244 A9 1.57449 0.00002 0.00000 0.00136 0.00137 1.57586 A10 2.09678 -0.00007 0.00000 -0.00162 -0.00162 2.09516 A11 1.58253 -0.00001 0.00000 0.00443 0.00445 1.58698 A12 1.91960 0.00005 0.00000 -0.00038 -0.00041 1.91919 A13 2.09428 0.00015 0.00000 -0.00051 -0.00051 2.09377 A14 2.09516 -0.00005 0.00000 0.00027 0.00027 2.09544 A15 1.91857 0.00003 0.00000 -0.00026 -0.00029 1.91828 A16 2.01142 -0.00007 0.00000 0.00142 0.00142 2.01284 A17 1.57262 -0.00013 0.00000 0.00098 0.00100 1.57362 A18 1.58701 0.00001 0.00000 -0.00328 -0.00327 1.58374 A19 1.73417 0.00000 0.00000 0.00076 0.00074 1.73492 A20 2.11727 -0.00003 0.00000 -0.00150 -0.00150 2.11578 A21 2.09531 -0.00003 0.00000 -0.00126 -0.00126 2.09406 A22 1.55282 -0.00010 0.00000 -0.00041 -0.00040 1.55242 A23 1.77289 0.00010 0.00000 0.00107 0.00108 1.77397 A24 2.00012 0.00006 0.00000 0.00222 0.00222 2.00233 A25 1.73052 0.00004 0.00000 0.00341 0.00340 1.73392 A26 2.11307 0.00018 0.00000 0.00323 0.00323 2.11630 A27 2.09771 -0.00010 0.00000 -0.00340 -0.00339 2.09432 A28 1.54982 -0.00003 0.00000 -0.00182 -0.00183 1.54799 A29 1.77778 -0.00007 0.00000 -0.00313 -0.00312 1.77466 A30 2.00254 -0.00005 0.00000 0.00088 0.00088 2.00342 D1 0.00833 -0.00008 0.00000 -0.00053 -0.00052 0.00781 D2 2.96935 -0.00009 0.00000 0.00079 0.00079 2.97013 D3 -2.95525 -0.00003 0.00000 -0.00263 -0.00264 -2.95788 D4 0.00577 -0.00004 0.00000 -0.00132 -0.00133 0.00444 D5 1.04196 0.00001 0.00000 -0.00248 -0.00249 1.03947 D6 -0.60116 -0.00002 0.00000 -0.00308 -0.00308 -0.60424 D7 2.95388 -0.00008 0.00000 -0.00527 -0.00527 2.94860 D8 -1.91883 -0.00001 0.00000 -0.00554 -0.00554 -1.92438 D9 2.72123 -0.00004 0.00000 -0.00614 -0.00614 2.71509 D10 -0.00691 -0.00010 0.00000 -0.00833 -0.00833 -0.01524 D11 -1.04565 0.00015 0.00000 -0.00051 -0.00051 -1.04616 D12 0.60418 0.00002 0.00000 -0.00085 -0.00084 0.60333 D13 -2.95318 0.00004 0.00000 -0.00185 -0.00184 -2.95502 D14 1.91279 0.00018 0.00000 0.00143 0.00144 1.91423 D15 -2.72056 0.00005 0.00000 0.00110 0.00110 -2.71947 D16 0.00527 0.00007 0.00000 0.00010 0.00010 0.00537 D17 0.01263 -0.00013 0.00000 -0.01224 -0.01224 0.00038 D18 2.70949 -0.00007 0.00000 -0.00887 -0.00887 2.70062 D19 -1.77125 -0.00006 0.00000 -0.01305 -0.01305 -1.78430 D20 -2.68579 -0.00005 0.00000 -0.00672 -0.00673 -2.69252 D21 0.01107 0.00001 0.00000 -0.00335 -0.00335 0.00772 D22 1.81351 0.00002 0.00000 -0.00753 -0.00753 1.80598 D23 1.79908 -0.00004 0.00000 -0.01124 -0.01124 1.78784 D24 -1.78725 0.00002 0.00000 -0.00786 -0.00786 -1.79511 D25 0.01520 0.00003 0.00000 -0.01204 -0.01204 0.00315 D26 3.02493 0.00003 0.00000 0.00935 0.00935 3.03428 D27 0.90281 0.00008 0.00000 0.01089 0.01089 0.91369 D28 -1.10285 0.00003 0.00000 0.00863 0.00863 -1.09423 D29 -1.24680 0.00000 0.00000 0.00974 0.00974 -1.23706 D30 2.91426 0.00004 0.00000 0.01127 0.01127 2.92554 D31 0.90860 0.00000 0.00000 0.00901 0.00901 0.91761 D32 0.89270 -0.00007 0.00000 0.00982 0.00982 0.90252 D33 -1.22942 -0.00002 0.00000 0.01136 0.01136 -1.21807 D34 3.04810 -0.00007 0.00000 0.00910 0.00910 3.05720 D35 -0.91801 0.00000 0.00000 0.01128 0.01128 -0.90673 D36 1.19902 0.00018 0.00000 0.01449 0.01449 1.21351 D37 -3.07632 0.00012 0.00000 0.01475 0.01475 -3.06156 D38 -3.05024 -0.00011 0.00000 0.01148 0.01148 -3.03876 D39 -0.93321 0.00008 0.00000 0.01468 0.01468 -0.91853 D40 1.07464 0.00001 0.00000 0.01495 0.01495 1.08959 D41 1.22143 -0.00004 0.00000 0.01007 0.01007 1.23150 D42 -2.94472 0.00014 0.00000 0.01328 0.01328 -2.93145 D43 -0.93688 0.00008 0.00000 0.01354 0.01354 -0.92333 Item Value Threshold Converged? Maximum Force 0.003572 0.000015 NO RMS Force 0.000550 0.000010 NO Maximum Displacement 0.025199 0.000060 NO RMS Displacement 0.006557 0.000040 NO Predicted change in Energy=-3.574210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262880 -0.060579 0.616460 2 6 0 -0.766378 1.243397 0.598876 3 1 0 -0.898292 -0.864055 1.022231 4 1 0 -1.777665 1.421249 0.998448 5 6 0 1.475459 2.125521 1.842066 6 1 0 2.073517 2.936030 1.399206 7 1 0 0.734954 2.443623 2.590109 8 6 0 1.973719 0.834511 1.865720 9 1 0 2.966343 0.620817 1.442376 10 1 0 1.624417 0.123275 2.627887 11 6 0 0.045314 2.319987 0.293287 12 1 0 0.859476 2.230205 -0.442136 13 1 0 -0.317848 3.344664 0.454187 14 6 0 1.065578 -0.318513 0.333944 15 1 0 1.617959 0.278172 -0.407930 16 1 0 1.484872 -1.315532 0.527745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397917 0.000000 3 H 1.101804 2.153598 0.000000 4 H 2.153207 1.101812 2.448770 0.000000 5 C 3.050076 2.710995 3.904406 3.433730 0.000000 6 H 3.879576 3.401550 4.838843 4.157736 1.100328 7 H 3.340956 2.767589 4.008299 3.145137 1.099593 8 C 2.713708 3.046344 3.441663 3.894779 1.384027 9 H 3.402105 3.877151 4.161342 4.831498 2.155602 10 H 2.764332 3.329783 3.149128 3.989231 2.156083 11 C 2.422090 1.382489 3.399981 2.151333 2.117036 12 H 2.761884 2.168156 3.848190 3.111946 2.368115 13 H 3.409550 2.153471 4.286362 2.475239 2.574581 14 C 1.382442 2.421945 2.151311 3.398877 2.900989 15 H 2.168337 2.762315 3.111521 3.848998 2.914702 16 H 2.153466 3.409003 2.475443 4.284352 3.683527 6 7 8 9 10 6 H 0.000000 7 H 1.858081 0.000000 8 C 2.154989 2.156043 0.000000 9 H 2.481775 3.101452 1.100085 0.000000 10 H 3.102086 2.485274 1.099439 1.858427 0.000000 11 C 2.390852 2.401308 2.897918 3.569312 3.573439 12 H 2.315734 3.042296 2.918167 3.252753 3.801228 13 H 2.603588 2.546062 3.680296 4.379700 4.344504 14 C 3.569702 3.581758 2.121443 2.392461 2.402010 15 H 3.246149 3.802251 2.367606 2.314989 3.039773 16 H 4.379694 4.352811 2.579114 2.603988 2.549556 11 12 13 14 15 11 C 0.000000 12 H 1.100803 0.000000 13 H 1.098972 1.852432 0.000000 14 C 2.829183 2.672217 3.917550 0.000000 15 H 2.670941 2.094493 3.727462 1.100698 0.000000 16 H 3.917179 3.728812 4.997262 1.098823 1.852860 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 1.268853 0.677984 0.285546 2 6 0 1.242547 -0.719684 0.287450 3 1 0 1.869104 1.193550 1.052268 4 1 0 1.817220 -1.254657 1.060461 5 6 0 -1.467712 -0.668474 0.250450 6 1 0 -2.022511 -1.205402 -0.533532 7 1 0 -1.325156 -1.224006 1.188622 8 6 0 -1.444417 0.715353 0.254177 9 1 0 -1.980501 1.276006 -0.525866 10 1 0 -1.276122 1.260779 1.193834 11 6 0 0.358595 -1.419997 -0.512216 12 1 0 0.072326 -1.048159 -1.507985 13 1 0 0.229304 -2.502161 -0.370996 14 6 0 0.408236 1.408751 -0.512242 15 1 0 0.104128 1.046091 -1.505988 16 1 0 0.315588 2.494357 -0.369809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743560 3.8564580 2.4525236 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1788337306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000198 -0.000190 -0.000954 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111660780679 A.U. after 14 cycles NFock= 13 Conv=0.39D-09 -V/T= 1.0052 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 0.000426620 0.000529911 -0.000087332 2 6 0.000615017 -0.000236672 -0.000008986 3 1 -0.000083766 0.000166268 0.000113185 4 1 -0.000065856 -0.000178324 -0.000161934 5 6 0.000444904 -0.000971936 -0.000067092 6 1 -0.000037320 -0.000004069 0.000031750 7 1 -0.000041687 -0.000110431 -0.000019447 8 6 -0.000697772 0.000830063 -0.000310637 9 1 0.000009125 -0.000020689 -0.000001142 10 1 0.000048956 0.000081043 0.000145332 11 6 -0.000109453 -0.000423970 0.000200057 12 1 -0.000050342 -0.000015401 -0.000039339 13 1 0.000034633 -0.000057120 0.000062188 14 6 -0.000450852 0.000467427 0.000260744 15 1 -0.000027012 -0.000061387 -0.000072758 16 1 -0.000015194 0.000005287 -0.000044588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971936 RMS 0.000296775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204285 RMS 0.000196381 Search for a saddle point. Step number 38 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 11 12 14 17 18 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09273 -0.00474 0.00785 0.01188 0.01521 Eigenvalues --- 0.01631 0.01794 0.02743 0.02800 0.03034 Eigenvalues --- 0.03239 0.03266 0.03611 0.04414 0.04625 Eigenvalues --- 0.04757 0.05332 0.05804 0.05899 0.06068 Eigenvalues --- 0.06178 0.06937 0.07665 0.10109 0.10846 Eigenvalues --- 0.11514 0.13601 0.17971 0.30710 0.30891 Eigenvalues --- 0.31832 0.32141 0.32620 0.33957 0.38700 Eigenvalues --- 0.38839 0.40633 0.41620 0.44344 0.56314 Eigenvalues --- 0.59426 0.61898 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58627 0.55798 0.20653 -0.18491 -0.16958 D6 R1 D12 D9 D15 1 0.15706 0.14601 -0.13921 0.13815 -0.12760 RFO step: Lambda0=5.496474640D-08 Lambda=-4.73891077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07436103 RMS(Int)= 0.00282060 Iteration 2 RMS(Cart)= 0.00338703 RMS(Int)= 0.00094453 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00094452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64168 -0.00094 0.00000 -0.01933 -0.01867 2.62301 R2 2.08211 -0.00003 0.00000 0.00234 0.00234 2.08444 R3 2.61244 -0.00065 0.00000 -0.02179 -0.02160 2.59084 R4 2.08212 -0.00003 0.00000 0.00097 0.00097 2.08310 R5 2.61253 -0.00056 0.00000 -0.01245 -0.01195 2.60058 R6 2.07932 -0.00004 0.00000 0.00265 0.00265 2.08196 R7 2.07793 -0.00002 0.00000 0.00369 0.00369 2.08162 R8 2.61543 -0.00120 0.00000 -0.03176 -0.03241 2.58303 R9 4.00062 -0.00017 0.00000 -0.08092 -0.08102 3.91959 R10 2.07886 0.00001 0.00000 -0.00103 -0.00103 2.07783 R11 2.07764 0.00003 0.00000 0.00052 0.00052 2.07816 R12 4.00895 -0.00025 0.00000 0.08456 0.08419 4.09314 R13 2.08022 -0.00001 0.00000 0.00115 0.00115 2.08136 R14 2.07676 -0.00006 0.00000 -0.00025 -0.00025 2.07650 R15 2.08002 0.00000 0.00000 -0.00058 -0.00058 2.07944 R16 2.07647 -0.00002 0.00000 0.00011 0.00011 2.07659 A1 2.06820 -0.00022 0.00000 -0.01567 -0.01559 2.05262 A2 2.11482 0.00005 0.00000 0.01407 0.01329 2.12811 A3 2.08677 0.00017 0.00000 0.00630 0.00648 2.09325 A4 2.06757 -0.00016 0.00000 -0.02118 -0.02123 2.04635 A5 2.11497 -0.00001 0.00000 -0.00277 -0.00305 2.11192 A6 2.08673 0.00018 0.00000 0.02063 0.02068 2.10741 A7 2.01168 0.00002 0.00000 -0.00661 -0.00693 2.00476 A8 2.09244 0.00004 0.00000 -0.00101 -0.00090 2.09154 A9 1.57586 -0.00002 0.00000 -0.01484 -0.01302 1.56285 A10 2.09516 -0.00006 0.00000 -0.00770 -0.00773 2.08743 A11 1.58698 0.00003 0.00000 0.05555 0.05727 1.64425 A12 1.91919 -0.00002 0.00000 -0.00497 -0.00926 1.90992 A13 2.09377 0.00002 0.00000 0.00036 0.00043 2.09420 A14 2.09544 -0.00006 0.00000 0.01021 0.01004 2.10547 A15 1.91828 -0.00001 0.00000 0.01026 0.00575 1.92403 A16 2.01284 0.00001 0.00000 0.01325 0.01201 2.02485 A17 1.57362 -0.00001 0.00000 -0.02017 -0.01832 1.55530 A18 1.58374 0.00009 0.00000 -0.04633 -0.04422 1.53951 A19 1.73492 -0.00002 0.00000 -0.01502 -0.01646 1.71846 A20 2.11578 0.00000 0.00000 -0.00863 -0.00870 2.10708 A21 2.09406 -0.00001 0.00000 -0.00985 -0.01006 2.08399 A22 1.55242 0.00003 0.00000 0.05884 0.05881 1.61123 A23 1.77397 -0.00001 0.00000 -0.02151 -0.02068 1.75329 A24 2.00233 0.00001 0.00000 0.01085 0.01097 2.01330 A25 1.73392 -0.00003 0.00000 0.00951 0.00722 1.74114 A26 2.11630 0.00001 0.00000 0.01603 0.01588 2.13217 A27 2.09432 -0.00001 0.00000 -0.01179 -0.01145 2.08286 A28 1.54799 0.00012 0.00000 -0.03794 -0.03749 1.51050 A29 1.77466 -0.00001 0.00000 0.00165 0.00311 1.77778 A30 2.00342 -0.00002 0.00000 0.00651 0.00620 2.00961 D1 0.00781 -0.00008 0.00000 0.08659 0.08638 0.09419 D2 2.97013 -0.00003 0.00000 0.06754 0.06712 3.03725 D3 -2.95788 -0.00011 0.00000 0.05546 0.05610 -2.90178 D4 0.00444 -0.00006 0.00000 0.03640 0.03683 0.04127 D5 1.03947 0.00008 0.00000 -0.07534 -0.07650 0.96297 D6 -0.60424 -0.00004 0.00000 -0.03951 -0.03953 -0.64377 D7 2.94860 0.00004 0.00000 -0.07142 -0.07229 2.87632 D8 -1.92438 0.00008 0.00000 -0.10463 -0.10531 -2.02969 D9 2.71509 -0.00003 0.00000 -0.06881 -0.06834 2.64675 D10 -0.01524 0.00004 0.00000 -0.10071 -0.10110 -0.11635 D11 -1.04616 0.00002 0.00000 -0.06729 -0.06580 -1.11197 D12 0.60333 0.00004 0.00000 -0.00852 -0.00813 0.59521 D13 -2.95502 0.00005 0.00000 -0.02738 -0.02661 -2.98162 D14 1.91423 0.00003 0.00000 -0.09081 -0.09007 1.82416 D15 -2.71947 0.00005 0.00000 -0.03204 -0.03239 -2.75186 D16 0.00537 0.00006 0.00000 -0.05089 -0.05087 -0.04550 D17 0.00038 0.00001 0.00000 -0.14655 -0.14661 -0.14623 D18 2.70062 -0.00006 0.00000 -0.08194 -0.08078 2.61984 D19 -1.78430 0.00002 0.00000 -0.12825 -0.12766 -1.91196 D20 -2.69252 -0.00001 0.00000 -0.10619 -0.10737 -2.79989 D21 0.00772 -0.00009 0.00000 -0.04158 -0.04154 -0.03382 D22 1.80598 -0.00001 0.00000 -0.08789 -0.08842 1.71757 D23 1.78784 0.00000 0.00000 -0.16903 -0.16946 1.61838 D24 -1.79511 -0.00007 0.00000 -0.10441 -0.10363 -1.89873 D25 0.00315 0.00001 0.00000 -0.15073 -0.15050 -0.14735 D26 3.03428 0.00002 0.00000 0.12463 0.12453 -3.12438 D27 0.91369 0.00002 0.00000 0.12384 0.12394 1.03763 D28 -1.09423 0.00000 0.00000 0.10150 0.10184 -0.99239 D29 -1.23706 0.00004 0.00000 0.11845 0.11806 -1.11900 D30 2.92554 0.00004 0.00000 0.11767 0.11748 3.04301 D31 0.91761 0.00002 0.00000 0.09532 0.09537 1.01299 D32 0.90252 -0.00001 0.00000 0.13331 0.13303 1.03555 D33 -1.21807 -0.00001 0.00000 0.13252 0.13245 -1.08562 D34 3.05720 -0.00003 0.00000 0.11017 0.11034 -3.11564 D35 -0.90673 -0.00001 0.00000 0.14574 0.14581 -0.76092 D36 1.21351 0.00001 0.00000 0.15594 0.15588 1.36939 D37 -3.06156 0.00002 0.00000 0.15446 0.15449 -2.90708 D38 -3.03876 -0.00003 0.00000 0.15165 0.15189 -2.88687 D39 -0.91853 0.00000 0.00000 0.16184 0.16196 -0.75656 D40 1.08959 0.00000 0.00000 0.16037 0.16057 1.25016 D41 1.23150 -0.00004 0.00000 0.13913 0.13913 1.37063 D42 -2.93145 -0.00002 0.00000 0.14933 0.14920 -2.78225 D43 -0.92333 -0.00001 0.00000 0.14786 0.14780 -0.77553 Item Value Threshold Converged? Maximum Force 0.001204 0.000015 NO RMS Force 0.000196 0.000010 NO Maximum Displacement 0.237453 0.000060 NO RMS Displacement 0.074341 0.000040 NO Predicted change in Energy=-1.376953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274198 -0.048944 0.605473 2 6 0 -0.738047 1.259282 0.599018 3 1 0 -0.962455 -0.833539 0.962422 4 1 0 -1.732810 1.444198 1.036488 5 6 0 1.423729 2.124584 1.869395 6 1 0 1.979148 2.998649 1.493465 7 1 0 0.665613 2.352025 2.635508 8 6 0 2.002250 0.886552 1.838623 9 1 0 2.958832 0.739743 1.316721 10 1 0 1.741269 0.127224 2.590080 11 6 0 0.097933 2.306251 0.284655 12 1 0 0.900499 2.181746 -0.459315 13 1 0 -0.250141 3.337877 0.433115 14 6 0 1.037398 -0.354553 0.348570 15 1 0 1.631612 0.194604 -0.397216 16 1 0 1.417916 -1.352927 0.605474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388039 0.000000 3 H 1.103041 2.135958 0.000000 4 H 2.131383 1.102328 2.405622 0.000000 5 C 3.033921 2.652523 3.907296 3.334725 0.000000 6 H 3.892805 3.347923 4.860113 4.050158 1.101728 7 H 3.281607 2.704005 3.949384 3.022159 1.101544 8 C 2.752822 3.030639 3.537783 3.860707 1.366878 9 H 3.402997 3.801570 4.239957 4.752504 2.140041 10 H 2.834045 3.375335 3.298857 4.027069 2.147013 11 C 2.405899 1.376166 3.382613 2.158705 2.074160 12 H 2.736725 2.157740 3.818884 3.117005 2.387453 13 H 3.391289 2.141526 4.264770 2.479594 2.517305 14 C 1.371015 2.412342 2.146079 3.373839 2.933987 15 H 2.167213 2.782320 3.104009 3.864754 2.984219 16 H 2.136263 3.387012 2.462385 4.235180 3.700083 6 7 8 9 10 6 H 0.000000 7 H 1.856814 0.000000 8 C 2.140239 2.137577 0.000000 9 H 2.468538 3.097985 1.099538 0.000000 10 H 3.082894 2.471607 1.099717 1.865230 0.000000 11 C 2.340857 2.418856 2.838448 3.421090 3.572632 12 H 2.375746 3.108391 2.858654 3.077404 3.771839 13 H 2.491817 2.580900 3.613546 4.222390 4.350460 14 C 3.666285 3.562847 2.165996 2.413858 2.398314 15 H 3.399724 3.845131 2.369629 2.235234 2.990067 16 H 4.476576 4.291115 2.622474 2.694358 2.496811 11 12 13 14 15 11 C 0.000000 12 H 1.101411 0.000000 13 H 1.098839 1.859312 0.000000 14 C 2.822510 2.665377 3.911387 0.000000 15 H 2.697438 2.118281 3.756409 1.100391 0.000000 16 H 3.903187 3.727656 4.981543 1.098883 1.856316 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 1.398023 0.353950 0.289816 2 6 0 1.018953 -0.981221 0.273242 3 1 0 2.145481 0.663813 1.039476 4 1 0 1.420229 -1.629686 1.069230 5 6 0 -1.555166 -0.341285 0.289845 6 1 0 -2.248773 -0.800683 -0.432421 7 1 0 -1.494035 -0.853248 1.263270 8 6 0 -1.277990 0.994879 0.211134 9 1 0 -1.634406 1.580388 -0.648593 10 1 0 -1.025854 1.569050 1.114535 11 6 0 0.005641 -1.420272 -0.547895 12 1 0 -0.152751 -0.965792 -1.538584 13 1 0 -0.375952 -2.444364 -0.433574 14 6 0 0.756211 1.299430 -0.467698 15 1 0 0.380419 1.083430 -1.479125 16 1 0 0.911613 2.364205 -0.244882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4300375 3.8682848 2.4724262 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5056232267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993402 -0.005972 0.001484 0.114521 Ang= -13.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.113354966909 A.U. after 15 cycles NFock= 14 Conv=0.58D-09 -V/T= 1.0053 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 -0.006069815 -0.011346194 0.000988747 2 6 -0.008983614 0.004651455 0.000698900 3 1 0.001351589 -0.000800602 0.002637879 4 1 -0.000680221 0.002261360 -0.001734454 5 6 -0.002420656 0.015248594 0.003867363 6 1 -0.000333239 0.000715061 -0.000724566 7 1 -0.000397004 0.000732257 -0.000610480 8 6 0.006372049 -0.015670962 -0.000609767 9 1 0.001305851 -0.000760717 0.001667672 10 1 0.000370524 -0.000335200 -0.000694646 11 6 -0.001132295 0.007256291 -0.002189449 12 1 0.000745008 0.000900390 0.000877693 13 1 0.000572252 0.001300914 -0.000802308 14 6 0.008329705 -0.004181824 -0.002743240 15 1 -0.000125136 0.000451616 0.000827641 16 1 0.001095000 -0.000422440 -0.001456986 ------------------------------------------------------------------- Cartesian Forces: Max 0.015670962 RMS 0.004558940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019324583 RMS 0.003169224 Search for a saddle point. Step number 39 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 14 15 16 17 23 24 28 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09315 0.00156 0.00795 0.01241 0.01523 Eigenvalues --- 0.01616 0.01873 0.02747 0.02790 0.03034 Eigenvalues --- 0.03217 0.03282 0.03704 0.04404 0.04599 Eigenvalues --- 0.04767 0.05326 0.05794 0.05941 0.06061 Eigenvalues --- 0.06193 0.06945 0.07653 0.10134 0.10936 Eigenvalues --- 0.11499 0.13582 0.18021 0.30711 0.30895 Eigenvalues --- 0.31830 0.32140 0.32669 0.33956 0.38699 Eigenvalues --- 0.38841 0.40672 0.41621 0.44398 0.56577 Eigenvalues --- 0.59515 0.63684 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58402 0.55829 0.20736 -0.18580 -0.16702 D6 R1 D9 D12 D15 1 0.15914 0.14931 0.14136 -0.13883 -0.13014 RFO step: Lambda0=4.116770516D-06 Lambda=-2.77026001D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03437952 RMS(Int)= 0.00064044 Iteration 2 RMS(Cart)= 0.00070421 RMS(Int)= 0.00018333 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00018333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62301 0.01605 0.00000 0.01911 0.01923 2.64224 R2 2.08444 0.00058 0.00000 -0.00210 -0.00210 2.08235 R3 2.59084 0.01095 0.00000 0.02115 0.02115 2.61199 R4 2.08310 0.00030 0.00000 -0.00115 -0.00115 2.08194 R5 2.60058 0.00871 0.00000 0.01284 0.01297 2.61354 R6 2.08196 0.00065 0.00000 -0.00208 -0.00208 2.07989 R7 2.08162 0.00000 0.00000 -0.00329 -0.00329 2.07833 R8 2.58303 0.01932 0.00000 0.03326 0.03314 2.61617 R9 3.91959 0.00401 0.00000 0.05907 0.05910 3.97870 R10 2.07783 0.00045 0.00000 0.00084 0.00084 2.07867 R11 2.07816 -0.00033 0.00000 -0.00114 -0.00114 2.07703 R12 4.09314 0.00190 0.00000 -0.06006 -0.06017 4.03297 R13 2.08136 -0.00015 0.00000 -0.00062 -0.00062 2.08074 R14 2.07650 0.00093 0.00000 0.00031 0.00031 2.07682 R15 2.07944 -0.00040 0.00000 0.00000 0.00000 2.07944 R16 2.07659 0.00042 0.00000 0.00010 0.00010 2.07669 A1 2.05262 0.00147 0.00000 0.01329 0.01330 2.06592 A2 2.12811 -0.00038 0.00000 -0.00908 -0.00936 2.11876 A3 2.09325 -0.00116 0.00000 -0.00690 -0.00686 2.08639 A4 2.04635 0.00230 0.00000 0.02036 0.02037 2.06672 A5 2.11192 0.00024 0.00000 0.00106 0.00097 2.11289 A6 2.10741 -0.00259 0.00000 -0.01905 -0.01905 2.08836 A7 2.00476 -0.00038 0.00000 0.00566 0.00550 2.01025 A8 2.09154 0.00031 0.00000 0.00355 0.00354 2.09508 A9 1.56285 -0.00040 0.00000 0.00356 0.00378 1.56663 A10 2.08743 0.00036 0.00000 0.00379 0.00357 2.09101 A11 1.64425 -0.00086 0.00000 -0.03231 -0.03209 1.61215 A12 1.90992 0.00049 0.00000 0.00116 0.00063 1.91055 A13 2.09420 -0.00001 0.00000 -0.00288 -0.00310 2.09110 A14 2.10547 0.00052 0.00000 -0.00492 -0.00518 2.10030 A15 1.92403 0.00079 0.00000 0.00102 0.00037 1.92440 A16 2.02485 -0.00070 0.00000 -0.00893 -0.00957 2.01528 A17 1.55530 0.00036 0.00000 0.02550 0.02580 1.58110 A18 1.53951 -0.00081 0.00000 0.01893 0.01926 1.55878 A19 1.71846 -0.00006 0.00000 0.00772 0.00756 1.72602 A20 2.10708 0.00026 0.00000 0.00463 0.00443 2.11151 A21 2.08399 0.00069 0.00000 0.01215 0.01188 2.09587 A22 1.61123 -0.00167 0.00000 -0.04730 -0.04728 1.56395 A23 1.75329 0.00104 0.00000 0.02397 0.02382 1.77710 A24 2.01330 -0.00068 0.00000 -0.01092 -0.01064 2.00266 A25 1.74114 0.00004 0.00000 0.00347 0.00303 1.74417 A26 2.13217 -0.00011 0.00000 -0.01198 -0.01222 2.11995 A27 2.08286 0.00053 0.00000 0.00805 0.00810 2.09096 A28 1.51050 -0.00023 0.00000 0.02488 0.02511 1.53561 A29 1.77778 0.00007 0.00000 -0.00319 -0.00297 1.77481 A30 2.00961 -0.00040 0.00000 -0.00575 -0.00588 2.00374 D1 0.09419 -0.00108 0.00000 -0.07397 -0.07412 0.02007 D2 3.03725 -0.00163 0.00000 -0.06281 -0.06280 2.97445 D3 -2.90178 -0.00048 0.00000 -0.05235 -0.05228 -2.95407 D4 0.04127 -0.00103 0.00000 -0.04119 -0.04096 0.00031 D5 0.96297 0.00019 0.00000 0.05234 0.05222 1.01519 D6 -0.64377 0.00046 0.00000 0.02268 0.02282 -0.62095 D7 2.87632 0.00050 0.00000 0.05385 0.05376 2.93008 D8 -2.02969 0.00058 0.00000 0.07282 0.07267 -1.95702 D9 2.64675 0.00085 0.00000 0.04316 0.04328 2.69003 D10 -0.11635 0.00089 0.00000 0.07433 0.07422 -0.04212 D11 -1.11197 0.00167 0.00000 0.04704 0.04727 -1.06469 D12 0.59521 -0.00028 0.00000 -0.00320 -0.00313 0.59208 D13 -2.98162 0.00024 0.00000 0.00951 0.00954 -2.97208 D14 1.82416 0.00167 0.00000 0.06315 0.06324 1.88740 D15 -2.75186 -0.00028 0.00000 0.01290 0.01284 -2.73902 D16 -0.04550 0.00024 0.00000 0.02562 0.02550 -0.01999 D17 -0.14623 0.00095 0.00000 0.07400 0.07395 -0.07227 D18 2.61984 0.00022 0.00000 0.02063 0.02084 2.64069 D19 -1.91196 -0.00002 0.00000 0.04276 0.04282 -1.86914 D20 -2.79989 0.00036 0.00000 0.04266 0.04245 -2.75744 D21 -0.03382 -0.00037 0.00000 -0.01070 -0.01066 -0.04448 D22 1.71757 -0.00061 0.00000 0.01143 0.01131 1.72888 D23 1.61838 0.00091 0.00000 0.08087 0.08077 1.69915 D24 -1.89873 0.00018 0.00000 0.02750 0.02766 -1.87107 D25 -0.14735 -0.00006 0.00000 0.04963 0.04963 -0.09772 D26 -3.12438 -0.00026 0.00000 -0.04142 -0.04151 3.11730 D27 1.03763 -0.00019 0.00000 -0.03778 -0.03793 0.99971 D28 -0.99239 0.00075 0.00000 -0.01917 -0.01900 -1.01139 D29 -1.11900 -0.00069 0.00000 -0.03629 -0.03642 -1.15542 D30 3.04301 -0.00062 0.00000 -0.03265 -0.03284 3.01017 D31 1.01299 0.00032 0.00000 -0.01404 -0.01391 0.99908 D32 1.03555 -0.00054 0.00000 -0.04695 -0.04703 0.98852 D33 -1.08562 -0.00046 0.00000 -0.04332 -0.04345 -1.12907 D34 -3.11564 0.00047 0.00000 -0.02470 -0.02452 -3.14016 D35 -0.76092 -0.00010 0.00000 -0.05483 -0.05477 -0.81569 D36 1.36939 -0.00026 0.00000 -0.06275 -0.06265 1.30674 D37 -2.90708 -0.00071 0.00000 -0.06366 -0.06358 -2.97066 D38 -2.88687 -0.00042 0.00000 -0.06272 -0.06266 -2.94953 D39 -0.75656 -0.00057 0.00000 -0.07065 -0.07054 -0.82711 D40 1.25016 -0.00102 0.00000 -0.07156 -0.07147 1.17869 D41 1.37063 0.00028 0.00000 -0.05209 -0.05218 1.31845 D42 -2.78225 0.00012 0.00000 -0.06001 -0.06006 -2.84231 D43 -0.77553 -0.00033 0.00000 -0.06092 -0.06099 -0.83652 Item Value Threshold Converged? Maximum Force 0.019325 0.000015 NO RMS Force 0.003169 0.000010 NO Maximum Displacement 0.117141 0.000060 NO RMS Displacement 0.034359 0.000040 NO Predicted change in Energy=-1.551545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274797 -0.054680 0.621464 2 6 0 -0.760866 1.255978 0.591269 3 1 0 -0.927324 -0.845942 1.024410 4 1 0 -1.769731 1.450260 0.989045 5 6 0 1.446176 2.122691 1.865540 6 1 0 2.014651 2.978336 1.470457 7 1 0 0.685606 2.374083 2.619135 8 6 0 1.998540 0.853458 1.842138 9 1 0 2.977064 0.691598 1.366476 10 1 0 1.711720 0.109147 2.598307 11 6 0 0.069891 2.318215 0.284251 12 1 0 0.893840 2.203282 -0.437052 13 1 0 -0.282815 3.350312 0.419099 14 6 0 1.049951 -0.337871 0.346971 15 1 0 1.614148 0.229914 -0.408121 16 1 0 1.452494 -1.336011 0.569087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398213 0.000000 3 H 1.101932 2.152530 0.000000 4 H 2.152856 1.101717 2.446107 0.000000 5 C 3.041449 2.691838 3.892786 3.400363 0.000000 6 H 3.893783 3.382748 4.845542 4.109541 1.100629 7 H 3.288153 2.730326 3.938686 3.088580 1.099805 8 C 2.735474 3.056308 3.480994 3.909451 1.384416 9 H 3.418563 3.858963 4.210141 4.821834 2.154231 10 H 2.807311 3.384834 3.217747 4.063103 2.159125 11 C 2.421395 1.383028 3.399142 2.152741 2.105437 12 H 2.754008 2.166306 3.840609 3.113745 2.369282 13 H 3.411009 2.155089 4.288396 2.479104 2.566838 14 C 1.382208 2.424684 2.150971 3.400040 2.918460 15 H 2.170057 2.773496 3.109452 3.859009 2.963165 16 H 2.151299 3.408499 2.472048 4.280468 3.693704 6 7 8 9 10 6 H 0.000000 7 H 1.857672 0.000000 8 C 2.157201 2.154024 0.000000 9 H 2.483188 3.106556 1.099983 0.000000 10 H 3.097751 2.486620 1.099116 1.859504 0.000000 11 C 2.371695 2.415349 2.879621 3.502677 3.595892 12 H 2.344252 3.068031 2.870035 3.142885 3.777266 13 H 2.553835 2.594422 3.669320 4.311971 4.385461 14 C 3.631817 3.556707 2.134153 2.411009 2.388782 15 H 3.353101 3.824124 2.366480 2.284707 3.010434 16 H 4.443206 4.307622 2.590868 2.659200 2.504678 11 12 13 14 15 11 C 0.000000 12 H 1.101080 0.000000 13 H 1.099004 1.852886 0.000000 14 C 2.831827 2.663930 3.922264 0.000000 15 H 2.687956 2.100920 3.744281 1.100391 0.000000 16 H 3.917409 3.721695 4.999542 1.098937 1.852887 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 1.309522 0.598286 0.294546 2 6 0 1.196019 -0.795176 0.274972 3 1 0 1.947552 1.060856 1.064740 4 1 0 1.733236 -1.375737 1.041866 5 6 0 -1.488303 -0.594394 0.284467 6 1 0 -2.088602 -1.150221 -0.451794 7 1 0 -1.336713 -1.105680 1.246329 8 6 0 -1.418453 0.786792 0.220810 9 1 0 -1.907859 1.321541 -0.606527 10 1 0 -1.253894 1.376989 1.133303 11 6 0 0.265848 -1.424050 -0.532533 12 1 0 -0.004465 -1.008338 -1.515636 13 1 0 0.078410 -2.501221 -0.421279 14 6 0 0.499091 1.397824 -0.489316 15 1 0 0.183305 1.084078 -1.495647 16 1 0 0.466680 2.482045 -0.313033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735514 3.8542609 2.4508174 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1626082642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996215 0.003836 -0.001566 -0.086824 Ang= 9.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111856795049 A.U. after 15 cycles NFock= 14 Conv=0.40D-09 -V/T= 1.0052 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 0.000361108 0.000641892 -0.000209577 2 6 0.001118097 -0.000655158 0.000059989 3 1 0.000157996 0.000191391 0.000641162 4 1 -0.000212106 -0.000098368 -0.000640271 5 6 0.001088582 -0.001417874 -0.000038392 6 1 -0.000031411 -0.000237151 -0.000304919 7 1 0.000120679 0.000137158 0.000073512 8 6 -0.001264200 0.000883132 -0.000622012 9 1 0.000147842 -0.000084136 0.000563138 10 1 -0.000201684 0.000190631 0.000113868 11 6 -0.000557528 -0.000692733 0.000149924 12 1 -0.000052960 0.000259446 -0.000106374 13 1 0.000037746 -0.000147714 0.000341752 14 6 -0.000660112 0.000737106 0.000204910 15 1 -0.000171654 0.000248697 0.000080625 16 1 0.000119606 0.000043679 -0.000307334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417874 RMS 0.000501201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830293 RMS 0.000310801 Search for a saddle point. Step number 40 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 11 14 15 17 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09298 -0.00036 0.01052 0.01207 0.01509 Eigenvalues --- 0.01635 0.01878 0.02741 0.02826 0.03068 Eigenvalues --- 0.03236 0.03299 0.03756 0.04419 0.04602 Eigenvalues --- 0.04769 0.05336 0.05796 0.05943 0.06069 Eigenvalues --- 0.06221 0.06970 0.07671 0.10151 0.10980 Eigenvalues --- 0.11520 0.13608 0.18051 0.30711 0.30899 Eigenvalues --- 0.31855 0.32141 0.32710 0.33957 0.38700 Eigenvalues --- 0.38845 0.40756 0.41623 0.44617 0.56792 Eigenvalues --- 0.59631 0.64967 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 -0.58306 -0.55957 -0.20752 0.18434 0.17007 D6 R1 D9 D12 R3 1 -0.15967 -0.14687 -0.14229 0.13658 0.12865 RFO step: Lambda0=9.754093366D-12 Lambda=-1.11489195D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10379691 RMS(Int)= 0.00633320 Iteration 2 RMS(Cart)= 0.00787451 RMS(Int)= 0.00197965 Iteration 3 RMS(Cart)= 0.00002496 RMS(Int)= 0.00197954 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00197954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64224 -0.00139 0.00000 -0.01332 -0.01191 2.63032 R2 2.08235 0.00000 0.00000 0.00038 0.00038 2.08273 R3 2.61199 -0.00099 0.00000 -0.00928 -0.00877 2.60323 R4 2.08194 -0.00005 0.00000 0.00082 0.00082 2.08277 R5 2.61354 -0.00078 0.00000 -0.01107 -0.01013 2.60341 R6 2.07989 -0.00009 0.00000 -0.00182 -0.00182 2.07807 R7 2.07833 0.00000 0.00000 0.00036 0.00036 2.07869 R8 2.61617 -0.00183 0.00000 -0.01845 -0.01986 2.59630 R9 3.97870 -0.00004 0.00000 0.05238 0.05203 4.03073 R10 2.07867 -0.00010 0.00000 0.00013 0.00013 2.07879 R11 2.07703 0.00000 0.00000 0.00322 0.00322 2.08025 R12 4.03297 -0.00046 0.00000 -0.06934 -0.06995 3.96302 R13 2.08074 0.00000 0.00000 -0.00083 -0.00083 2.07991 R14 2.07682 -0.00011 0.00000 -0.00115 -0.00115 2.07566 R15 2.07944 -0.00002 0.00000 0.00194 0.00194 2.08137 R16 2.07669 -0.00006 0.00000 -0.00022 -0.00022 2.07647 A1 2.06592 -0.00004 0.00000 -0.00481 -0.00448 2.06144 A2 2.11876 -0.00005 0.00000 -0.00707 -0.00844 2.11032 A3 2.08639 0.00009 0.00000 0.00873 0.00934 2.09573 A4 2.06672 -0.00002 0.00000 -0.00691 -0.00678 2.05994 A5 2.11289 -0.00004 0.00000 0.00671 0.00581 2.11870 A6 2.08836 0.00008 0.00000 0.00394 0.00429 2.09265 A7 2.01025 0.00004 0.00000 0.00678 0.00624 2.01649 A8 2.09508 -0.00002 0.00000 -0.00292 -0.00249 2.09258 A9 1.56663 -0.00001 0.00000 0.00970 0.01347 1.58010 A10 2.09101 0.00000 0.00000 0.00723 0.00789 2.09889 A11 1.61215 -0.00001 0.00000 -0.06049 -0.05648 1.55568 A12 1.91055 -0.00003 0.00000 0.02428 0.01486 1.92541 A13 2.09110 -0.00003 0.00000 0.00760 0.00809 2.09919 A14 2.10030 -0.00005 0.00000 -0.01976 -0.01971 2.08059 A15 1.92440 -0.00010 0.00000 -0.00832 -0.01781 1.90659 A16 2.01528 0.00000 0.00000 -0.00518 -0.00567 2.00961 A17 1.58110 0.00014 0.00000 -0.02379 -0.01975 1.56135 A18 1.55878 0.00017 0.00000 0.07494 0.07908 1.63786 A19 1.72602 0.00001 0.00000 0.01295 0.00919 1.73521 A20 2.11151 0.00006 0.00000 0.01180 0.01183 2.12334 A21 2.09587 -0.00001 0.00000 -0.00256 -0.00198 2.09389 A22 1.56395 -0.00003 0.00000 -0.02777 -0.02752 1.53643 A23 1.77710 -0.00007 0.00000 -0.00116 0.00143 1.77853 A24 2.00266 -0.00002 0.00000 -0.00309 -0.00340 1.99926 A25 1.74417 0.00006 0.00000 -0.02643 -0.03037 1.71379 A26 2.11995 0.00001 0.00000 -0.00924 -0.00920 2.11075 A27 2.09096 -0.00003 0.00000 0.00750 0.00833 2.09930 A28 1.53561 0.00010 0.00000 0.03858 0.03873 1.57434 A29 1.77481 -0.00012 0.00000 0.00216 0.00495 1.77976 A30 2.00374 0.00001 0.00000 -0.00339 -0.00385 1.99989 D1 0.02007 -0.00031 0.00000 -0.03668 -0.03666 -0.01660 D2 2.97445 -0.00019 0.00000 -0.01351 -0.01482 2.95963 D3 -2.95407 -0.00025 0.00000 -0.01595 -0.01483 -2.96889 D4 0.00031 -0.00014 0.00000 0.00722 0.00702 0.00733 D5 1.01519 0.00028 0.00000 0.06322 0.06042 1.07561 D6 -0.62095 0.00012 0.00000 0.03573 0.03517 -0.58578 D7 2.93008 0.00016 0.00000 0.05105 0.04921 2.97929 D8 -1.95702 0.00034 0.00000 0.08548 0.08402 -1.87299 D9 2.69003 0.00018 0.00000 0.05799 0.05877 2.74880 D10 -0.04212 0.00023 0.00000 0.07331 0.07281 0.03069 D11 -1.06469 0.00010 0.00000 0.04081 0.04337 -1.02132 D12 0.59208 0.00009 0.00000 0.01834 0.01882 0.61090 D13 -2.97208 0.00018 0.00000 0.03450 0.03622 -2.93586 D14 1.88740 0.00020 0.00000 0.06312 0.06446 1.95186 D15 -2.73902 0.00019 0.00000 0.04066 0.03991 -2.69911 D16 -0.01999 0.00028 0.00000 0.05682 0.05731 0.03732 D17 -0.07227 0.00026 0.00000 0.16785 0.16781 0.09554 D18 2.64069 0.00003 0.00000 0.12051 0.12299 2.76368 D19 -1.86914 0.00016 0.00000 0.19957 0.20053 -1.66862 D20 -2.75744 0.00019 0.00000 0.13863 0.13627 -2.62117 D21 -0.04448 -0.00003 0.00000 0.09128 0.09146 0.04698 D22 1.72888 0.00009 0.00000 0.17034 0.16899 1.89787 D23 1.69915 0.00022 0.00000 0.19465 0.19343 1.89258 D24 -1.87107 0.00000 0.00000 0.14731 0.14861 -1.72246 D25 -0.09772 0.00012 0.00000 0.22636 0.22614 0.12843 D26 3.11730 -0.00009 0.00000 -0.18576 -0.18570 2.93160 D27 0.99971 -0.00015 0.00000 -0.19390 -0.19354 0.80616 D28 -1.01139 -0.00012 0.00000 -0.18429 -0.18405 -1.19544 D29 -1.15542 -0.00005 0.00000 -0.17944 -0.17975 -1.33517 D30 3.01017 -0.00011 0.00000 -0.18758 -0.18760 2.82257 D31 0.99908 -0.00008 0.00000 -0.17797 -0.17811 0.82097 D32 0.98852 -0.00007 0.00000 -0.19184 -0.19219 0.79633 D33 -1.12907 -0.00012 0.00000 -0.19999 -0.20004 -1.32911 D34 -3.14016 -0.00010 0.00000 -0.19038 -0.19054 2.95248 D35 -0.81569 -0.00021 0.00000 -0.20771 -0.20682 -1.02251 D36 1.30674 -0.00018 0.00000 -0.21176 -0.21170 1.09504 D37 -2.97066 -0.00016 0.00000 -0.20693 -0.20657 3.10596 D38 -2.94953 -0.00021 0.00000 -0.20344 -0.20320 3.13046 D39 -0.82711 -0.00018 0.00000 -0.20749 -0.20808 -1.03518 D40 1.17869 -0.00016 0.00000 -0.20266 -0.20295 0.97574 D41 1.31845 -0.00021 0.00000 -0.19888 -0.19798 1.12047 D42 -2.84231 -0.00018 0.00000 -0.20294 -0.20286 -3.04517 D43 -0.83652 -0.00016 0.00000 -0.19810 -0.19773 -1.03425 Item Value Threshold Converged? Maximum Force 0.001830 0.000015 NO RMS Force 0.000311 0.000010 NO Maximum Displacement 0.370351 0.000060 NO RMS Displacement 0.105720 0.000040 NO Predicted change in Energy=-1.117185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239772 -0.060665 0.613422 2 6 0 -0.764375 1.228592 0.609340 3 1 0 -0.857763 -0.871472 1.032199 4 1 0 -1.780237 1.375606 1.010777 5 6 0 1.509808 2.116149 1.813415 6 1 0 2.136461 2.866857 1.310416 7 1 0 0.794829 2.511767 2.549808 8 6 0 1.933735 0.811631 1.891724 9 1 0 2.935585 0.531639 1.533940 10 1 0 1.515738 0.156847 2.671684 11 6 0 0.017687 2.320610 0.303008 12 1 0 0.822091 2.263194 -0.446021 13 1 0 -0.358372 3.335181 0.491946 14 6 0 1.086796 -0.285860 0.318129 15 1 0 1.619010 0.343501 -0.412465 16 1 0 1.527328 -1.280807 0.471154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391908 0.000000 3 H 1.102132 2.144248 0.000000 4 H 2.143314 1.102153 2.429151 0.000000 5 C 3.039659 2.722032 3.891217 3.466559 0.000000 6 H 3.834406 3.404448 4.797696 4.201683 1.099665 7 H 3.381922 2.800549 4.059619 3.207873 1.099993 8 C 2.668162 3.016316 3.371065 3.858461 1.373904 9 H 3.358730 3.876897 4.075531 4.819228 2.149794 10 H 2.713958 3.255890 3.062492 3.886829 2.139048 11 C 2.415184 1.377666 3.389325 2.150930 2.132969 12 H 2.765916 2.168193 3.851386 3.111621 2.366353 13 H 3.400086 2.148565 4.270502 2.476049 2.592762 14 C 1.377568 2.409398 2.152707 3.385278 2.860850 15 H 2.161219 2.740072 3.114100 3.826975 2.847586 16 H 2.152122 3.401188 2.484147 4.276413 3.652571 6 7 8 9 10 6 H 0.000000 7 H 1.860687 0.000000 8 C 2.145453 2.149568 0.000000 9 H 2.478267 3.087998 1.100049 0.000000 10 H 3.095562 2.465809 1.100818 1.857658 0.000000 11 C 2.408829 2.385079 2.910718 3.637271 3.540714 12 H 2.275313 3.006247 2.967800 3.374223 3.825954 13 H 2.667098 2.498535 3.685300 4.449241 4.285482 14 C 3.467860 3.590592 2.097139 2.358924 2.432941 15 H 3.098935 3.762408 2.372232 2.357384 3.091518 16 H 4.275339 4.386454 2.561539 2.529360 2.628558 11 12 13 14 15 11 C 0.000000 12 H 1.100640 0.000000 13 H 1.098394 1.849981 0.000000 14 C 2.817252 2.674260 3.902647 0.000000 15 H 2.642934 2.078804 3.698398 1.101415 0.000000 16 H 3.908644 3.728071 4.986345 1.098820 1.851369 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 1.174221 0.810623 0.274330 2 6 0 1.307098 -0.574632 0.302997 3 1 0 1.697198 1.398574 1.046019 4 1 0 1.942437 -1.017818 1.087007 5 6 0 -1.404176 -0.797879 0.210172 6 1 0 -1.880100 -1.323772 -0.630183 7 1 0 -1.242405 -1.400411 1.116136 8 6 0 -1.483100 0.571179 0.294221 9 1 0 -2.094847 1.136570 -0.424254 10 1 0 -1.338088 1.058701 1.270487 11 6 0 0.523624 -1.387203 -0.486851 12 1 0 0.209814 -1.082343 -1.496797 13 1 0 0.506286 -2.471355 -0.311393 14 6 0 0.244522 1.415636 -0.542562 15 1 0 -0.014392 0.984177 -1.522318 16 1 0 0.040962 2.491336 -0.448552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4017091 3.8866301 2.4800986 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4798276457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996810 0.005244 0.001018 -0.079635 Ang= 9.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.112232482765 A.U. after 15 cycles NFock= 14 Conv=0.93D-09 -V/T= 1.0052 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 -0.003593901 -0.005506565 0.001373890 2 6 -0.006192147 0.003213311 0.000311260 3 1 0.000264795 -0.000775559 -0.000777658 4 1 -0.000025472 0.000875280 0.000548094 5 6 -0.003467450 0.010465907 -0.000498702 6 1 0.000193498 0.000979244 0.000552271 7 1 0.000010330 0.000224219 -0.000231562 8 6 0.004360398 -0.008737408 0.002523715 9 1 0.000526767 -0.000350390 -0.000652554 10 1 0.000317227 -0.001241015 -0.000776894 11 6 0.001905399 0.003887546 -0.001245839 12 1 -0.000038170 -0.000304289 -0.000038739 13 1 -0.000108410 0.000524533 -0.000047662 14 6 0.005228796 -0.002711077 -0.001456103 15 1 0.000564148 -0.000342871 -0.000079539 16 1 0.000054192 -0.000200866 0.000496023 ------------------------------------------------------------------- Cartesian Forces: Max 0.010465907 RMS 0.002822765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012493677 RMS 0.001897934 Search for a saddle point. Step number 41 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 12 18 19 21 22 25 26 30 31 32 33 34 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09279 0.00170 0.01045 0.01207 0.01497 Eigenvalues --- 0.01656 0.01876 0.02712 0.02892 0.03034 Eigenvalues --- 0.03246 0.03301 0.03756 0.04408 0.04600 Eigenvalues --- 0.04787 0.05383 0.05784 0.05932 0.06070 Eigenvalues --- 0.06274 0.06966 0.07638 0.10065 0.11000 Eigenvalues --- 0.11547 0.13589 0.18078 0.30711 0.30901 Eigenvalues --- 0.31858 0.32142 0.32722 0.33960 0.38698 Eigenvalues --- 0.38845 0.40755 0.41627 0.44658 0.57040 Eigenvalues --- 0.59784 0.65837 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58302 0.56105 0.20365 -0.18558 -0.16997 D6 R1 D12 D9 D15 1 0.15785 0.14686 -0.13845 0.13838 -0.12652 RFO step: Lambda0=5.462789928D-06 Lambda=-1.00341978D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03892601 RMS(Int)= 0.00079019 Iteration 2 RMS(Cart)= 0.00096893 RMS(Int)= 0.00025741 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63032 0.00882 0.00000 0.01081 0.01099 2.64131 R2 2.08273 0.00013 0.00000 -0.00067 -0.00067 2.08206 R3 2.60323 0.00675 0.00000 0.00932 0.00940 2.61263 R4 2.08277 0.00034 0.00000 -0.00033 -0.00033 2.08244 R5 2.60341 0.00516 0.00000 0.00832 0.00842 2.61184 R6 2.07807 0.00053 0.00000 0.00110 0.00110 2.07916 R7 2.07869 -0.00008 0.00000 -0.00102 -0.00102 2.07767 R8 2.59630 0.01249 0.00000 0.01935 0.01917 2.61547 R9 4.03073 0.00125 0.00000 -0.02025 -0.02027 4.01046 R10 2.07879 0.00078 0.00000 0.00043 0.00043 2.07922 R11 2.08025 0.00007 0.00000 -0.00245 -0.00245 2.07780 R12 3.96302 0.00126 0.00000 0.03643 0.03632 3.99934 R13 2.07991 0.00001 0.00000 0.00018 0.00018 2.08009 R14 2.07566 0.00051 0.00000 0.00106 0.00106 2.07673 R15 2.08137 0.00013 0.00000 -0.00106 -0.00106 2.08031 R16 2.07647 0.00027 0.00000 0.00008 0.00008 2.07655 A1 2.06144 0.00086 0.00000 0.00560 0.00563 2.06708 A2 2.11032 -0.00019 0.00000 0.00346 0.00330 2.11362 A3 2.09573 -0.00069 0.00000 -0.00742 -0.00736 2.08836 A4 2.05994 0.00073 0.00000 0.00662 0.00663 2.06656 A5 2.11870 0.00008 0.00000 -0.00185 -0.00198 2.11673 A6 2.09265 -0.00086 0.00000 -0.00625 -0.00621 2.08643 A7 2.01649 -0.00037 0.00000 -0.00394 -0.00405 2.01244 A8 2.09258 0.00011 0.00000 -0.00088 -0.00080 2.09178 A9 1.58010 0.00031 0.00000 -0.00109 -0.00062 1.57948 A10 2.09889 0.00022 0.00000 -0.00187 -0.00186 2.09703 A11 1.55568 -0.00030 0.00000 0.01951 0.02002 1.57569 A12 1.92541 0.00001 0.00000 -0.00216 -0.00335 1.92206 A13 2.09919 0.00022 0.00000 -0.00347 -0.00348 2.09571 A14 2.08059 0.00046 0.00000 0.01293 0.01292 2.09351 A15 1.90659 0.00037 0.00000 0.00932 0.00811 1.91469 A16 2.00961 -0.00039 0.00000 0.00227 0.00205 2.01166 A17 1.56135 -0.00030 0.00000 0.00504 0.00559 1.56694 A18 1.63786 -0.00085 0.00000 -0.04162 -0.04103 1.59683 A19 1.73521 0.00052 0.00000 0.00567 0.00525 1.74047 A20 2.12334 -0.00002 0.00000 -0.00564 -0.00571 2.11763 A21 2.09389 -0.00016 0.00000 -0.00149 -0.00141 2.09248 A22 1.53643 -0.00029 0.00000 0.00880 0.00884 1.54527 A23 1.77853 -0.00004 0.00000 -0.00526 -0.00495 1.77358 A24 1.99926 0.00009 0.00000 0.00350 0.00348 2.00274 A25 1.71379 0.00013 0.00000 0.01585 0.01529 1.72908 A26 2.11075 -0.00006 0.00000 0.00409 0.00416 2.11491 A27 2.09930 0.00023 0.00000 -0.00393 -0.00381 2.09549 A28 1.57434 -0.00042 0.00000 -0.01810 -0.01809 1.55625 A29 1.77976 0.00008 0.00000 -0.00720 -0.00680 1.77296 A30 1.99989 -0.00010 0.00000 0.00332 0.00318 2.00307 D1 -0.01660 0.00037 0.00000 0.01518 0.01521 -0.00139 D2 2.95963 -0.00004 0.00000 0.00433 0.00416 2.96379 D3 -2.96889 0.00054 0.00000 0.00620 0.00634 -2.96255 D4 0.00733 0.00013 0.00000 -0.00465 -0.00471 0.00263 D5 1.07561 -0.00061 0.00000 -0.02479 -0.02517 1.05044 D6 -0.58578 -0.00018 0.00000 -0.01393 -0.01402 -0.59980 D7 2.97929 -0.00035 0.00000 -0.02432 -0.02458 2.95471 D8 -1.87299 -0.00060 0.00000 -0.03537 -0.03556 -1.90855 D9 2.74880 -0.00017 0.00000 -0.02452 -0.02441 2.72439 D10 0.03069 -0.00034 0.00000 -0.03490 -0.03497 -0.00428 D11 -1.02132 0.00032 0.00000 -0.01253 -0.01221 -1.03353 D12 0.61090 0.00029 0.00000 0.00037 0.00041 0.61131 D13 -2.93586 0.00008 0.00000 -0.00937 -0.00917 -2.94503 D14 1.95186 0.00005 0.00000 -0.02237 -0.02218 1.92967 D15 -2.69911 0.00002 0.00000 -0.00947 -0.00956 -2.70867 D16 0.03732 -0.00019 0.00000 -0.01921 -0.01914 0.01818 D17 0.09554 -0.00040 0.00000 -0.06543 -0.06546 0.03008 D18 2.76368 0.00019 0.00000 -0.03699 -0.03665 2.72703 D19 -1.66862 -0.00038 0.00000 -0.07629 -0.07618 -1.74480 D20 -2.62117 -0.00020 0.00000 -0.04653 -0.04686 -2.66802 D21 0.04698 0.00039 0.00000 -0.01809 -0.01805 0.02893 D22 1.89787 -0.00018 0.00000 -0.05738 -0.05758 1.84029 D23 1.89258 0.00006 0.00000 -0.06873 -0.06890 1.82368 D24 -1.72246 0.00065 0.00000 -0.04028 -0.04009 -1.76255 D25 0.12843 0.00008 0.00000 -0.07958 -0.07962 0.04880 D26 2.93160 0.00037 0.00000 0.06300 0.06299 2.99459 D27 0.80616 0.00041 0.00000 0.06685 0.06685 0.87301 D28 -1.19544 0.00038 0.00000 0.06167 0.06169 -1.13375 D29 -1.33517 0.00000 0.00000 0.05913 0.05909 -1.27608 D30 2.82257 0.00004 0.00000 0.06298 0.06294 2.88552 D31 0.82097 0.00001 0.00000 0.05780 0.05778 0.87876 D32 0.79633 0.00011 0.00000 0.06498 0.06496 0.86129 D33 -1.32911 0.00015 0.00000 0.06883 0.06881 -1.26029 D34 2.95248 0.00012 0.00000 0.06365 0.06365 3.01613 D35 -1.02251 0.00053 0.00000 0.07605 0.07613 -0.94638 D36 1.09504 0.00041 0.00000 0.07857 0.07852 1.17355 D37 3.10596 0.00022 0.00000 0.07696 0.07703 -3.10020 D38 3.13046 0.00034 0.00000 0.07581 0.07585 -3.07687 D39 -1.03518 0.00021 0.00000 0.07833 0.07824 -0.95694 D40 0.97574 0.00002 0.00000 0.07672 0.07675 1.05249 D41 1.12047 0.00077 0.00000 0.07406 0.07413 1.19460 D42 -3.04517 0.00064 0.00000 0.07658 0.07652 -2.96865 D43 -1.03425 0.00045 0.00000 0.07498 0.07503 -0.95922 Item Value Threshold Converged? Maximum Force 0.012494 0.000015 NO RMS Force 0.001898 0.000010 NO Maximum Displacement 0.135798 0.000060 NO RMS Displacement 0.038847 0.000040 NO Predicted change in Energy=-5.643814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256914 -0.063029 0.613447 2 6 0 -0.768632 1.237585 0.600079 3 1 0 -0.885986 -0.870127 1.021834 4 1 0 -1.782585 1.406094 0.997392 5 6 0 1.489115 2.126446 1.831856 6 1 0 2.098627 2.915731 1.367027 7 1 0 0.758867 2.473943 2.576696 8 6 0 1.962628 0.826681 1.876328 9 1 0 2.958337 0.588488 1.473292 10 1 0 1.587599 0.131720 2.641401 11 6 0 0.034267 2.321583 0.299130 12 1 0 0.845117 2.245205 -0.441345 13 1 0 -0.335171 3.341832 0.473242 14 6 0 1.073203 -0.310119 0.328561 15 1 0 1.620168 0.296556 -0.409444 16 1 0 1.499905 -1.305818 0.512979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397723 0.000000 3 H 1.101780 2.152696 0.000000 4 H 2.152535 1.101978 2.446563 0.000000 5 C 3.054004 2.721171 3.908541 3.452428 0.000000 6 H 3.871623 3.409626 4.833197 4.180842 1.100246 7 H 3.364875 2.787265 4.038062 3.177024 1.099456 8 C 2.704223 3.042603 3.424021 3.890356 1.384046 9 H 3.391408 3.882541 4.136447 4.834388 2.156965 10 H 2.748227 3.307833 3.121749 3.960421 2.154993 11 C 2.422799 1.382124 3.399438 2.150963 2.122242 12 H 2.766768 2.168881 3.852649 3.111092 2.365646 13 H 3.408644 2.152168 4.283100 2.473221 2.578956 14 C 1.382543 2.421046 2.152361 3.398271 2.893049 15 H 2.167728 2.758810 3.112959 3.845645 2.896394 16 H 2.154306 3.409215 2.478152 4.285308 3.676954 6 7 8 9 10 6 H 0.000000 7 H 1.858341 0.000000 8 C 2.154533 2.157089 0.000000 9 H 2.483235 3.100018 1.100277 0.000000 10 H 3.104174 2.485356 1.099525 1.857967 0.000000 11 C 2.398958 2.394904 2.905316 3.596173 3.562944 12 H 2.300240 3.027926 2.938138 3.297916 3.810699 13 H 2.627505 2.524811 3.684361 4.407743 4.324671 14 C 3.540623 3.592203 2.116359 2.381519 2.410197 15 H 3.200758 3.794718 2.371300 2.328221 3.055468 16 H 4.348487 4.369744 2.573011 2.576358 2.569899 11 12 13 14 15 11 C 0.000000 12 H 1.100734 0.000000 13 H 1.098957 1.852603 0.000000 14 C 2.829507 2.678519 3.916783 0.000000 15 H 2.667938 2.097369 3.725075 1.100852 0.000000 16 H 3.918145 3.734870 4.996972 1.098864 1.852817 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 1.248116 0.714435 0.280840 2 6 0 1.263864 -0.683162 0.291044 3 1 0 1.829340 1.251251 1.047603 4 1 0 1.858246 -1.195079 1.064999 5 6 0 -1.456662 -0.702970 0.235259 6 1 0 -1.989559 -1.230645 -0.569800 7 1 0 -1.316218 -1.278257 1.161609 8 6 0 -1.455871 0.680657 0.269315 9 1 0 -2.010469 1.251238 -0.490599 10 1 0 -1.287306 1.206239 1.220264 11 6 0 0.401233 -1.416351 -0.501778 12 1 0 0.106511 -1.066101 -1.502817 13 1 0 0.300328 -2.499396 -0.345131 14 6 0 0.365354 1.412856 -0.521883 15 1 0 0.070434 1.030940 -1.511347 16 1 0 0.242490 2.497025 -0.391560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746332 3.8563386 2.4524449 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1791603235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999247 -0.002221 -0.000784 0.038728 Ang= -4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111697237006 A.U. after 14 cycles NFock= 13 Conv=0.41D-09 -V/T= 1.0052 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 0.000448204 0.000545616 -0.000071063 2 6 0.000252470 -0.000114289 0.000113629 3 1 -0.000054927 0.000007699 -0.000179075 4 1 0.000067809 -0.000111827 0.000070792 5 6 0.000237567 -0.001055575 -0.000092279 6 1 -0.000004354 0.000049175 0.000232266 7 1 -0.000082862 -0.000209566 0.000013161 8 6 -0.000460919 0.001048414 -0.000445302 9 1 -0.000030055 0.000158437 -0.000076646 10 1 0.000097044 0.000011929 0.000125484 11 6 0.000118867 -0.000310407 0.000020308 12 1 -0.000084810 -0.000142542 -0.000017616 13 1 0.000075975 0.000024124 -0.000099582 14 6 -0.000490183 0.000200982 0.000391519 15 1 0.000020339 -0.000089878 0.000008879 16 1 -0.000110167 -0.000012291 0.000005524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055575 RMS 0.000292763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001294547 RMS 0.000184355 Search for a saddle point. Step number 42 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 11 12 14 17 18 19 21 22 24 25 26 29 30 31 32 33 34 36 37 38 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09325 0.00128 0.01089 0.01217 0.01492 Eigenvalues --- 0.01605 0.01883 0.02710 0.02873 0.03051 Eigenvalues --- 0.03270 0.03297 0.03733 0.04418 0.04587 Eigenvalues --- 0.04800 0.05353 0.05799 0.05931 0.06067 Eigenvalues --- 0.06278 0.07002 0.07547 0.10088 0.11033 Eigenvalues --- 0.11565 0.13605 0.18148 0.30711 0.30902 Eigenvalues --- 0.31882 0.32143 0.32736 0.33960 0.38699 Eigenvalues --- 0.38847 0.40793 0.41631 0.44782 0.57102 Eigenvalues --- 0.59890 0.66288 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 -0.58388 -0.56038 -0.20461 0.18541 0.16923 D6 R1 D9 D12 D15 1 -0.15705 -0.14602 -0.13986 0.13867 0.12897 RFO step: Lambda0=1.536351543D-08 Lambda=-1.19849329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02974561 RMS(Int)= 0.00048409 Iteration 2 RMS(Cart)= 0.00059953 RMS(Int)= 0.00015990 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64131 -0.00067 0.00000 -0.00092 -0.00081 2.64050 R2 2.08206 -0.00004 0.00000 0.00013 0.00013 2.08219 R3 2.61263 -0.00064 0.00000 -0.00295 -0.00289 2.60974 R4 2.08244 -0.00005 0.00000 -0.00055 -0.00055 2.08189 R5 2.61184 -0.00035 0.00000 -0.00117 -0.00112 2.61072 R6 2.07916 -0.00007 0.00000 -0.00012 -0.00012 2.07904 R7 2.07767 0.00000 0.00000 0.00073 0.00073 2.07840 R8 2.61547 -0.00129 0.00000 -0.00522 -0.00533 2.61014 R9 4.01046 -0.00016 0.00000 -0.00649 -0.00654 4.00392 R10 2.07922 -0.00003 0.00000 -0.00007 -0.00007 2.07915 R11 2.07780 0.00005 0.00000 0.00070 0.00070 2.07850 R12 3.99934 -0.00019 0.00000 0.00874 0.00871 4.00805 R13 2.08009 -0.00004 0.00000 0.00006 0.00006 2.08014 R14 2.07673 -0.00002 0.00000 -0.00021 -0.00021 2.07652 R15 2.08031 -0.00005 0.00000 -0.00016 -0.00016 2.08015 R16 2.07655 -0.00003 0.00000 0.00009 0.00009 2.07664 A1 2.06708 -0.00005 0.00000 -0.00138 -0.00135 2.06573 A2 2.11362 0.00005 0.00000 0.00262 0.00251 2.11614 A3 2.08836 0.00001 0.00000 -0.00018 -0.00014 2.08823 A4 2.06656 -0.00008 0.00000 -0.00084 -0.00081 2.06576 A5 2.11673 -0.00007 0.00000 -0.00251 -0.00261 2.11412 A6 2.08643 0.00015 0.00000 0.00337 0.00343 2.08986 A7 2.01244 0.00003 0.00000 -0.00044 -0.00046 2.01198 A8 2.09178 -0.00001 0.00000 0.00348 0.00353 2.09531 A9 1.57948 0.00003 0.00000 -0.00621 -0.00589 1.57359 A10 2.09703 -0.00004 0.00000 -0.00412 -0.00407 2.09296 A11 1.57569 0.00004 0.00000 0.01267 0.01300 1.58869 A12 1.92206 -0.00001 0.00000 -0.00370 -0.00447 1.91760 A13 2.09571 -0.00007 0.00000 -0.00201 -0.00200 2.09371 A14 2.09351 -0.00002 0.00000 0.00072 0.00077 2.09428 A15 1.91469 0.00006 0.00000 0.00637 0.00562 1.92031 A16 2.01166 0.00005 0.00000 0.00055 0.00056 2.01222 A17 1.56694 0.00005 0.00000 0.01009 0.01039 1.57734 A18 1.59683 -0.00002 0.00000 -0.01494 -0.01463 1.58220 A19 1.74047 -0.00008 0.00000 -0.00888 -0.00920 1.73127 A20 2.11763 -0.00001 0.00000 -0.00268 -0.00267 2.11496 A21 2.09248 0.00000 0.00000 0.00270 0.00275 2.09523 A22 1.54527 0.00010 0.00000 0.00889 0.00890 1.55417 A23 1.77358 0.00001 0.00000 0.00005 0.00028 1.77385 A24 2.00274 0.00000 0.00000 0.00011 0.00008 2.00282 A25 1.72908 -0.00002 0.00000 0.00639 0.00607 1.73515 A26 2.11491 0.00001 0.00000 0.00129 0.00129 2.11621 A27 2.09549 -0.00003 0.00000 -0.00158 -0.00153 2.09396 A28 1.55625 -0.00002 0.00000 -0.00773 -0.00769 1.54856 A29 1.77296 0.00008 0.00000 0.00312 0.00333 1.77629 A30 2.00307 0.00000 0.00000 -0.00056 -0.00057 2.00250 D1 -0.00139 0.00007 0.00000 0.00410 0.00411 0.00272 D2 2.96379 0.00011 0.00000 0.00464 0.00455 2.96834 D3 -2.96255 0.00002 0.00000 -0.00260 -0.00248 -2.96504 D4 0.00263 0.00006 0.00000 -0.00206 -0.00204 0.00058 D5 1.05044 -0.00004 0.00000 -0.01077 -0.01096 1.03948 D6 -0.59980 -0.00002 0.00000 -0.00582 -0.00586 -0.60566 D7 2.95471 0.00003 0.00000 -0.00330 -0.00344 2.95127 D8 -1.90855 -0.00009 0.00000 -0.01743 -0.01753 -1.92608 D9 2.72439 -0.00006 0.00000 -0.01249 -0.01242 2.71197 D10 -0.00428 -0.00001 0.00000 -0.00996 -0.01000 -0.01428 D11 -1.03353 -0.00007 0.00000 -0.01377 -0.01355 -1.04708 D12 0.61131 0.00000 0.00000 -0.00930 -0.00926 0.60205 D13 -2.94503 -0.00003 0.00000 -0.00892 -0.00877 -2.95380 D14 1.92967 -0.00006 0.00000 -0.01366 -0.01354 1.91614 D15 -2.70867 0.00001 0.00000 -0.00919 -0.00924 -2.71791 D16 0.01818 -0.00002 0.00000 -0.00880 -0.00875 0.00942 D17 0.03008 -0.00004 0.00000 -0.04021 -0.04021 -0.01013 D18 2.72703 -0.00012 0.00000 -0.04197 -0.04178 2.68525 D19 -1.74480 -0.00012 0.00000 -0.05612 -0.05603 -1.80082 D20 -2.66802 0.00001 0.00000 -0.03734 -0.03754 -2.70556 D21 0.02893 -0.00007 0.00000 -0.03911 -0.03911 -0.01018 D22 1.84029 -0.00006 0.00000 -0.05326 -0.05336 1.78693 D23 1.82368 -0.00001 0.00000 -0.04875 -0.04884 1.77484 D24 -1.76255 -0.00009 0.00000 -0.05051 -0.05042 -1.81297 D25 0.04880 -0.00009 0.00000 -0.06466 -0.06466 -0.01586 D26 2.99459 0.00009 0.00000 0.05800 0.05799 3.05258 D27 0.87301 0.00009 0.00000 0.05975 0.05979 0.93280 D28 -1.13375 0.00007 0.00000 0.05772 0.05775 -1.07600 D29 -1.27608 0.00012 0.00000 0.05765 0.05759 -1.21850 D30 2.88552 0.00012 0.00000 0.05940 0.05939 2.94491 D31 0.87876 0.00010 0.00000 0.05737 0.05735 0.93611 D32 0.86129 0.00009 0.00000 0.05781 0.05774 0.91904 D33 -1.26029 0.00009 0.00000 0.05956 0.05955 -1.20074 D34 3.01613 0.00007 0.00000 0.05754 0.05751 3.07365 D35 -0.94638 0.00003 0.00000 0.05551 0.05558 -0.89080 D36 1.17355 0.00004 0.00000 0.05595 0.05599 1.22954 D37 -3.10020 0.00004 0.00000 0.05394 0.05397 -3.04623 D38 -3.07687 0.00007 0.00000 0.05205 0.05203 -3.02484 D39 -0.95694 0.00008 0.00000 0.05250 0.05244 -0.90450 D40 1.05249 0.00008 0.00000 0.05048 0.05042 1.10291 D41 1.19460 0.00002 0.00000 0.05135 0.05141 1.24601 D42 -2.96865 0.00002 0.00000 0.05180 0.05181 -2.91684 D43 -0.95922 0.00003 0.00000 0.04978 0.04979 -0.90943 Item Value Threshold Converged? Maximum Force 0.001295 0.000015 NO RMS Force 0.000184 0.000010 NO Maximum Displacement 0.101072 0.000060 NO RMS Displacement 0.029744 0.000040 NO Predicted change in Energy=-6.465413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263322 -0.057519 0.619851 2 6 0 -0.765109 1.246367 0.597096 3 1 0 -0.901748 -0.856907 1.029072 4 1 0 -1.778258 1.424137 0.991608 5 6 0 1.471700 2.122445 1.847097 6 1 0 2.063089 2.943309 1.414846 7 1 0 0.724354 2.425275 2.595041 8 6 0 1.978155 0.837488 1.860391 9 1 0 2.969780 0.633243 1.429705 10 1 0 1.641084 0.121503 2.624272 11 6 0 0.048727 2.319589 0.289688 12 1 0 0.864709 2.224530 -0.442990 13 1 0 -0.311179 3.345841 0.446962 14 6 0 1.062698 -0.319813 0.336876 15 1 0 1.614975 0.271108 -0.409778 16 1 0 1.478893 -1.317823 0.532741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397293 0.000000 3 H 1.101849 2.151519 0.000000 4 H 2.151404 1.101686 2.443938 0.000000 5 C 3.044451 2.708012 3.896019 3.432452 0.000000 6 H 3.879327 3.398092 4.835362 4.152464 1.100181 7 H 3.322822 2.756829 3.983615 3.136294 1.099842 8 C 2.713705 3.047719 3.443241 3.899946 1.381227 9 H 3.403816 3.875378 4.167707 4.833354 2.153180 10 H 2.770653 3.341336 3.157206 4.006788 2.153245 11 C 2.420129 1.381533 3.397089 2.152301 2.118783 12 H 2.758593 2.166770 3.844814 3.111909 2.371362 13 H 3.408085 2.153226 4.283774 2.478287 2.575992 14 C 1.381015 2.421057 2.150966 3.397215 2.900462 15 H 2.167055 2.762196 3.110724 3.848037 2.922578 16 H 2.152038 3.408043 2.475125 4.282282 3.682802 6 7 8 9 10 6 H 0.000000 7 H 1.858341 0.000000 8 C 2.154113 2.152393 0.000000 9 H 2.481676 3.100214 1.100240 0.000000 10 H 3.098933 2.479640 1.099893 1.858574 0.000000 11 C 2.390118 2.404640 2.895932 3.560331 3.580149 12 H 2.324718 3.047890 2.910191 3.235816 3.799155 13 H 2.595376 2.556172 3.678405 4.369058 4.352972 14 C 3.579213 3.570616 2.120968 2.395736 2.400307 15 H 3.266607 3.802970 2.367774 2.313080 3.037848 16 H 4.390517 4.339723 2.580171 2.614181 2.544104 11 12 13 14 15 11 C 0.000000 12 H 1.100764 0.000000 13 H 1.098845 1.852583 0.000000 14 C 2.827863 2.668534 3.916207 0.000000 15 H 2.671827 2.092812 3.728010 1.100767 0.000000 16 H 3.916020 3.725257 4.996146 1.098911 1.852447 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 1.259205 0.689732 0.288342 2 6 0 1.249648 -0.707526 0.285694 3 1 0 1.852908 1.207571 1.058686 4 1 0 1.834001 -1.236292 1.055533 5 6 0 -1.458101 -0.682841 0.257108 6 1 0 -2.009577 -1.238271 -0.516047 7 1 0 -1.298897 -1.224520 1.200978 8 6 0 -1.454162 0.698339 0.246357 9 1 0 -1.995130 1.243231 -0.541661 10 1 0 -1.301508 1.255050 1.182591 11 6 0 0.374052 -1.414261 -0.515861 12 1 0 0.082873 -1.040574 -1.509467 13 1 0 0.255394 -2.498071 -0.378978 14 6 0 0.394319 1.413520 -0.508719 15 1 0 0.098821 1.052173 -1.505613 16 1 0 0.291345 2.497922 -0.363551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3790947 3.8583281 2.4550613 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2140030444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000887 0.000196 0.007647 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111664968277 A.U. after 15 cycles NFock= 14 Conv=0.22D-09 -V/T= 1.0052 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 -0.000580687 -0.000517831 0.000079845 2 6 -0.000192819 0.000242762 -0.000105318 3 1 0.000023455 -0.000028950 0.000177862 4 1 -0.000064327 0.000132460 0.000025468 5 6 -0.000450091 0.001472911 0.000312531 6 1 -0.000104226 0.000041433 -0.000202481 7 1 0.000004262 0.000167660 -0.000092958 8 6 0.000806710 -0.001439560 0.000504548 9 1 -0.000050165 -0.000178061 -0.000059520 10 1 0.000004432 -0.000063486 -0.000206765 11 6 -0.000220474 0.000267674 -0.000188372 12 1 0.000136545 0.000099485 0.000104155 13 1 -0.000009418 0.000005266 0.000044689 14 6 0.000510361 -0.000293470 -0.000520562 15 1 0.000085527 0.000040579 0.000059713 16 1 0.000100916 0.000051128 0.000067164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472911 RMS 0.000388407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835808 RMS 0.000240499 Search for a saddle point. Step number 43 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 11 12 14 17 18 21 22 23 24 25 26 28 29 30 31 32 33 34 36 37 38 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09323 0.00168 0.01087 0.01187 0.01498 Eigenvalues --- 0.01619 0.01887 0.02736 0.02834 0.03084 Eigenvalues --- 0.03263 0.03280 0.03732 0.04433 0.04578 Eigenvalues --- 0.04784 0.05348 0.05803 0.05933 0.06073 Eigenvalues --- 0.06263 0.06996 0.07703 0.10070 0.11072 Eigenvalues --- 0.11568 0.13612 0.18151 0.30712 0.30904 Eigenvalues --- 0.31906 0.32143 0.32764 0.33962 0.38700 Eigenvalues --- 0.38846 0.40807 0.41631 0.44831 0.57182 Eigenvalues --- 0.59956 0.66612 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58606 0.56138 0.20298 -0.18535 -0.16942 D6 R1 D9 D12 D15 1 0.15564 0.14644 0.13925 -0.13728 -0.12803 RFO step: Lambda0=2.745541579D-08 Lambda=-2.13261353D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00701917 RMS(Int)= 0.00002727 Iteration 2 RMS(Cart)= 0.00003310 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64050 0.00076 0.00000 0.00020 0.00021 2.64071 R2 2.08219 0.00007 0.00000 0.00005 0.00005 2.08225 R3 2.60974 0.00081 0.00000 0.00166 0.00167 2.61141 R4 2.08189 0.00009 0.00000 0.00037 0.00037 2.08225 R5 2.61072 0.00030 0.00000 0.00056 0.00056 2.61128 R6 2.07904 0.00005 0.00000 0.00000 0.00000 2.07904 R7 2.07840 -0.00002 0.00000 -0.00043 -0.00043 2.07797 R8 2.61014 0.00184 0.00000 0.00359 0.00359 2.61373 R9 4.00392 0.00015 0.00000 0.00079 0.00079 4.00471 R10 2.07915 0.00001 0.00000 -0.00009 -0.00009 2.07906 R11 2.07850 -0.00010 0.00000 -0.00055 -0.00055 2.07795 R12 4.00805 0.00017 0.00000 -0.00352 -0.00352 4.00453 R13 2.08014 0.00002 0.00000 -0.00001 -0.00001 2.08013 R14 2.07652 0.00001 0.00000 0.00005 0.00005 2.07657 R15 2.08015 0.00002 0.00000 -0.00001 -0.00001 2.08014 R16 2.07664 0.00000 0.00000 -0.00008 -0.00008 2.07656 A1 2.06573 0.00005 0.00000 0.00042 0.00042 2.06615 A2 2.11614 -0.00006 0.00000 -0.00099 -0.00100 2.11514 A3 2.08823 0.00001 0.00000 0.00005 0.00005 2.08827 A4 2.06576 0.00006 0.00000 0.00044 0.00044 2.06620 A5 2.11412 0.00014 0.00000 0.00113 0.00113 2.11524 A6 2.08986 -0.00020 0.00000 -0.00178 -0.00178 2.08808 A7 2.01198 -0.00007 0.00000 -0.00008 -0.00008 2.01189 A8 2.09531 0.00007 0.00000 -0.00079 -0.00079 2.09453 A9 1.57359 -0.00009 0.00000 -0.00012 -0.00010 1.57349 A10 2.09296 0.00006 0.00000 0.00149 0.00150 2.09446 A11 1.58869 -0.00005 0.00000 -0.00296 -0.00294 1.58575 A12 1.91760 -0.00003 0.00000 0.00144 0.00140 1.91899 A13 2.09371 0.00012 0.00000 0.00067 0.00067 2.09438 A14 2.09428 0.00005 0.00000 0.00028 0.00028 2.09457 A15 1.92031 -0.00009 0.00000 -0.00153 -0.00158 1.91873 A16 2.01222 -0.00009 0.00000 -0.00026 -0.00026 2.01196 A17 1.57734 -0.00009 0.00000 -0.00345 -0.00344 1.57390 A18 1.58220 -0.00002 0.00000 0.00335 0.00337 1.58557 A19 1.73127 0.00006 0.00000 0.00230 0.00229 1.73356 A20 2.11496 0.00004 0.00000 0.00121 0.00121 2.11617 A21 2.09523 0.00001 0.00000 -0.00084 -0.00084 2.09439 A22 1.55417 -0.00012 0.00000 -0.00288 -0.00288 1.55129 A23 1.77385 -0.00003 0.00000 -0.00002 -0.00001 1.77384 A24 2.00282 -0.00002 0.00000 -0.00016 -0.00017 2.00266 A25 1.73515 0.00001 0.00000 -0.00118 -0.00120 1.73395 A26 2.11621 0.00001 0.00000 0.00009 0.00009 2.11629 A27 2.09396 0.00007 0.00000 0.00045 0.00045 2.09440 A28 1.54856 -0.00001 0.00000 0.00252 0.00252 1.55108 A29 1.77629 -0.00013 0.00000 -0.00278 -0.00277 1.77352 A30 2.00250 -0.00003 0.00000 0.00007 0.00007 2.00257 D1 0.00272 -0.00005 0.00000 -0.00258 -0.00258 0.00014 D2 2.96834 -0.00009 0.00000 -0.00413 -0.00413 2.96421 D3 -2.96504 -0.00002 0.00000 0.00086 0.00087 -2.96417 D4 0.00058 -0.00005 0.00000 -0.00069 -0.00069 -0.00011 D5 1.03948 0.00006 0.00000 0.00357 0.00356 1.04304 D6 -0.60566 0.00007 0.00000 0.00129 0.00129 -0.60437 D7 2.95127 -0.00006 0.00000 -0.00043 -0.00044 2.95084 D8 -1.92608 0.00010 0.00000 0.00702 0.00702 -1.91906 D9 2.71197 0.00010 0.00000 0.00474 0.00475 2.71672 D10 -0.01428 -0.00003 0.00000 0.00302 0.00302 -0.01126 D11 -1.04708 0.00002 0.00000 0.00407 0.00409 -1.04300 D12 0.60205 -0.00008 0.00000 0.00234 0.00234 0.60439 D13 -2.95380 0.00002 0.00000 0.00288 0.00288 -2.95092 D14 1.91614 0.00001 0.00000 0.00273 0.00274 1.91888 D15 -2.71791 -0.00009 0.00000 0.00100 0.00100 -2.71692 D16 0.00942 0.00001 0.00000 0.00153 0.00154 0.01096 D17 -0.01013 0.00001 0.00000 0.00954 0.00954 -0.00059 D18 2.68525 0.00019 0.00000 0.01125 0.01126 2.69651 D19 -1.80082 0.00013 0.00000 0.01458 0.01459 -1.78624 D20 -2.70556 -0.00012 0.00000 0.00797 0.00796 -2.69759 D21 -0.01018 0.00005 0.00000 0.00969 0.00969 -0.00050 D22 1.78693 -0.00001 0.00000 0.01301 0.01301 1.79994 D23 1.77484 -0.00008 0.00000 0.00997 0.00996 1.78480 D24 -1.81297 0.00009 0.00000 0.01168 0.01169 -1.80129 D25 -0.01586 0.00003 0.00000 0.01501 0.01501 -0.00085 D26 3.05258 -0.00002 0.00000 -0.01430 -0.01430 3.03828 D27 0.93280 -0.00004 0.00000 -0.01520 -0.01520 0.91760 D28 -1.07600 0.00001 0.00000 -0.01440 -0.01440 -1.09039 D29 -1.21850 -0.00009 0.00000 -0.01442 -0.01442 -1.23292 D30 2.94491 -0.00011 0.00000 -0.01531 -0.01531 2.92960 D31 0.93611 -0.00007 0.00000 -0.01451 -0.01451 0.92160 D32 0.91904 -0.00005 0.00000 -0.01373 -0.01373 0.90531 D33 -1.20074 -0.00007 0.00000 -0.01462 -0.01462 -1.21536 D34 3.07365 -0.00002 0.00000 -0.01382 -0.01382 3.05982 D35 -0.89080 0.00003 0.00000 -0.01313 -0.01312 -0.90391 D36 1.22954 0.00004 0.00000 -0.01267 -0.01267 1.21687 D37 -3.04623 0.00000 0.00000 -0.01224 -0.01224 -3.05847 D38 -3.02484 -0.00003 0.00000 -0.01199 -0.01199 -3.03683 D39 -0.90450 -0.00002 0.00000 -0.01154 -0.01154 -0.91605 D40 1.10291 -0.00006 0.00000 -0.01111 -0.01112 1.09179 D41 1.24601 0.00006 0.00000 -0.01172 -0.01172 1.23429 D42 -2.91684 0.00006 0.00000 -0.01127 -0.01127 -2.92811 D43 -0.90943 0.00002 0.00000 -0.01084 -0.01084 -0.92027 Item Value Threshold Converged? Maximum Force 0.001836 0.000015 NO RMS Force 0.000240 0.000010 NO Maximum Displacement 0.023025 0.000060 NO RMS Displacement 0.007018 0.000040 NO Predicted change in Energy=-1.070087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262035 -0.058881 0.618234 2 6 0 -0.765990 1.244313 0.596966 3 1 0 -0.897632 -0.859593 1.029343 4 1 0 -1.779311 1.420588 0.992245 5 6 0 1.475121 2.123439 1.843598 6 1 0 2.070171 2.937007 1.402662 7 1 0 0.731864 2.437173 2.590784 8 6 0 1.974597 0.833813 1.864086 9 1 0 2.966829 0.621391 1.438912 10 1 0 1.628901 0.122219 2.627796 11 6 0 0.045294 2.320515 0.291899 12 1 0 0.860971 2.230813 -0.441785 13 1 0 -0.317325 3.345160 0.453542 14 6 0 1.065529 -0.317482 0.334799 15 1 0 1.616730 0.276671 -0.410075 16 1 0 1.484833 -1.314375 0.529471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397404 0.000000 3 H 1.101877 2.151906 0.000000 4 H 2.151938 1.101879 2.444987 0.000000 5 C 3.046597 2.711002 3.897621 3.436587 0.000000 6 H 3.876836 3.399730 4.833363 4.157701 1.100182 7 H 3.333028 2.764379 3.995250 3.145596 1.099613 8 C 2.711379 3.047117 3.437168 3.898236 1.383124 9 H 3.400271 3.876962 4.158740 4.833639 2.155252 10 H 2.765280 3.334496 3.146804 3.997086 2.154878 11 C 2.421254 1.381831 3.397944 2.151636 2.119202 12 H 2.761790 2.167761 3.848053 3.111912 2.368899 13 H 3.408471 2.153004 4.283486 2.476203 2.576377 14 C 1.381897 2.421239 2.151809 3.397976 2.898678 15 H 2.167896 2.761850 3.112079 3.848135 2.917130 16 H 2.153066 3.408466 2.476457 4.283552 3.680433 6 7 8 9 10 6 H 0.000000 7 H 1.858100 0.000000 8 C 2.155336 2.154818 0.000000 9 H 2.483423 3.101442 1.100190 0.000000 10 H 3.101404 2.482953 1.099602 1.858136 0.000000 11 C 2.390394 2.402054 2.899012 3.569037 3.577252 12 H 2.315784 3.042323 2.916987 3.249907 3.802395 13 H 2.601452 2.548145 3.680952 4.378988 4.347703 14 C 3.569501 3.576161 2.119104 2.390708 2.401782 15 H 3.251002 3.802093 2.368604 2.315243 3.041818 16 H 4.379421 4.346272 2.576000 2.602034 2.547061 11 12 13 14 15 11 C 0.000000 12 H 1.100758 0.000000 13 H 1.098871 1.852501 0.000000 14 C 2.828736 2.671841 3.916801 0.000000 15 H 2.671980 2.095435 3.728542 1.100762 0.000000 16 H 3.916777 3.728391 4.996479 1.098867 1.852450 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 1.253953 0.700561 0.286653 2 6 0 1.256129 -0.696841 0.286448 3 1 0 1.840960 1.225130 1.057616 4 1 0 1.844643 -1.219854 1.057322 5 6 0 -1.454658 -0.693714 0.252386 6 1 0 -1.998496 -1.245281 -0.528905 7 1 0 -1.297980 -1.242864 1.192085 8 6 0 -1.457178 0.689408 0.251755 9 1 0 -2.002614 1.238138 -0.530430 10 1 0 -1.302982 1.240084 1.190959 11 6 0 0.385894 -1.413792 -0.512384 12 1 0 0.090966 -1.047454 -1.507613 13 1 0 0.276012 -2.497864 -0.370146 14 6 0 0.381478 1.414941 -0.512149 15 1 0 0.087726 1.047979 -1.507501 16 1 0 0.268056 2.498609 -0.369642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759798 3.8587934 2.4541531 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1998595475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000271 -0.000089 -0.003785 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654780173 A.U. after 14 cycles NFock= 13 Conv=0.34D-09 -V/T= 1.0052 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 0.000018337 -0.000047683 0.000010562 2 6 -0.000071046 0.000005149 0.000050384 3 1 0.000021767 -0.000002803 -0.000022414 4 1 0.000002384 -0.000000069 -0.000024853 5 6 0.000042595 -0.000190780 -0.000022362 6 1 0.000040219 -0.000011982 0.000000592 7 1 0.000004126 -0.000002778 0.000028994 8 6 -0.000115816 0.000189499 -0.000060575 9 1 0.000020394 0.000026832 0.000010668 10 1 -0.000004728 0.000005983 0.000030744 11 6 0.000066997 0.000012150 0.000003814 12 1 0.000002174 -0.000004934 -0.000007378 13 1 -0.000008120 0.000011028 -0.000005094 14 6 0.000011223 0.000029089 0.000034142 15 1 -0.000022445 0.000006297 -0.000015072 16 1 -0.000008061 -0.000024997 -0.000012150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190780 RMS 0.000049417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224237 RMS 0.000028567 Search for a saddle point. Step number 44 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 11 12 14 17 18 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09361 0.00139 0.01025 0.01203 0.01469 Eigenvalues --- 0.01681 0.01917 0.02767 0.02880 0.03112 Eigenvalues --- 0.03256 0.03293 0.03738 0.04439 0.04587 Eigenvalues --- 0.04782 0.05359 0.05801 0.05938 0.06096 Eigenvalues --- 0.06313 0.07001 0.07974 0.10071 0.11164 Eigenvalues --- 0.11556 0.13626 0.18161 0.30712 0.30908 Eigenvalues --- 0.31988 0.32147 0.32853 0.33964 0.38701 Eigenvalues --- 0.38849 0.40879 0.41635 0.45072 0.57328 Eigenvalues --- 0.60058 0.67116 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58507 0.56100 0.20146 -0.18906 -0.16896 D6 R1 D9 D12 D15 1 0.15523 0.14644 0.13949 -0.13704 -0.12828 RFO step: Lambda0=4.049851426D-11 Lambda=-3.44980703D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080110 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64071 0.00003 0.00000 0.00020 0.00020 2.64091 R2 2.08225 -0.00002 0.00000 -0.00009 -0.00009 2.08216 R3 2.61141 -0.00003 0.00000 -0.00008 -0.00008 2.61133 R4 2.08225 -0.00001 0.00000 -0.00009 -0.00009 2.08216 R5 2.61128 0.00005 0.00000 0.00008 0.00008 2.61137 R6 2.07904 0.00001 0.00000 0.00008 0.00008 2.07913 R7 2.07797 0.00002 0.00000 0.00006 0.00006 2.07803 R8 2.61373 -0.00022 0.00000 -0.00050 -0.00050 2.61322 R9 4.00471 -0.00001 0.00000 0.00025 0.00025 4.00496 R10 2.07906 0.00001 0.00000 0.00007 0.00007 2.07913 R11 2.07795 0.00002 0.00000 0.00009 0.00009 2.07804 R12 4.00453 0.00000 0.00000 0.00028 0.00028 4.00481 R13 2.08013 0.00001 0.00000 0.00001 0.00001 2.08014 R14 2.07657 0.00001 0.00000 0.00004 0.00004 2.07660 R15 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R16 2.07656 0.00002 0.00000 0.00005 0.00005 2.07660 A1 2.06615 0.00003 0.00000 0.00023 0.00023 2.06638 A2 2.11514 -0.00002 0.00000 -0.00006 -0.00006 2.11507 A3 2.08827 -0.00001 0.00000 -0.00011 -0.00011 2.08816 A4 2.06620 0.00002 0.00000 0.00013 0.00013 2.06632 A5 2.11524 -0.00004 0.00000 -0.00018 -0.00018 2.11506 A6 2.08808 0.00002 0.00000 0.00013 0.00013 2.08822 A7 2.01189 0.00002 0.00000 0.00016 0.00016 2.01206 A8 2.09453 -0.00003 0.00000 -0.00037 -0.00037 2.09416 A9 1.57349 0.00002 0.00000 0.00059 0.00059 1.57408 A10 2.09446 0.00001 0.00000 0.00009 0.00009 2.09455 A11 1.58575 0.00001 0.00000 -0.00013 -0.00013 1.58562 A12 1.91899 0.00000 0.00000 -0.00013 -0.00013 1.91886 A13 2.09438 -0.00003 0.00000 -0.00015 -0.00015 2.09423 A14 2.09457 0.00000 0.00000 -0.00008 -0.00008 2.09448 A15 1.91873 0.00003 0.00000 0.00013 0.00013 1.91886 A16 2.01196 0.00001 0.00000 0.00005 0.00005 2.01201 A17 1.57390 0.00001 0.00000 -0.00006 -0.00006 1.57384 A18 1.58557 0.00000 0.00000 0.00039 0.00039 1.58595 A19 1.73356 0.00001 0.00000 0.00037 0.00037 1.73393 A20 2.11617 0.00000 0.00000 -0.00001 -0.00001 2.11616 A21 2.09439 -0.00001 0.00000 -0.00004 -0.00004 2.09435 A22 1.55129 -0.00001 0.00000 -0.00029 -0.00029 1.55100 A23 1.77384 0.00001 0.00000 0.00007 0.00007 1.77391 A24 2.00266 0.00000 0.00000 -0.00002 -0.00002 2.00264 A25 1.73395 0.00000 0.00000 -0.00021 -0.00021 1.73374 A26 2.11629 0.00000 0.00000 -0.00018 -0.00018 2.11611 A27 2.09440 -0.00002 0.00000 0.00000 0.00000 2.09440 A28 1.55108 0.00000 0.00000 0.00005 0.00005 1.55113 A29 1.77352 0.00003 0.00000 0.00052 0.00052 1.77404 A30 2.00257 0.00001 0.00000 0.00004 0.00004 2.00261 D1 0.00014 -0.00001 0.00000 0.00003 0.00003 0.00017 D2 2.96421 0.00000 0.00000 0.00057 0.00057 2.96478 D3 -2.96417 -0.00001 0.00000 -0.00031 -0.00031 -2.96448 D4 -0.00011 0.00000 0.00000 0.00023 0.00023 0.00012 D5 1.04304 -0.00002 0.00000 0.00003 0.00003 1.04307 D6 -0.60437 -0.00002 0.00000 0.00014 0.00014 -0.60423 D7 2.95084 0.00001 0.00000 0.00052 0.00052 2.95136 D8 -1.91906 -0.00002 0.00000 -0.00035 -0.00035 -1.91941 D9 2.71672 -0.00002 0.00000 -0.00024 -0.00024 2.71648 D10 -0.01126 0.00001 0.00000 0.00014 0.00014 -0.01112 D11 -1.04300 0.00001 0.00000 0.00003 0.00003 -1.04297 D12 0.60439 0.00000 0.00000 -0.00009 -0.00009 0.60431 D13 -2.95092 -0.00001 0.00000 -0.00030 -0.00030 -2.95121 D14 1.91888 0.00001 0.00000 0.00057 0.00057 1.91945 D15 -2.71692 0.00001 0.00000 0.00045 0.00045 -2.71646 D16 0.01096 0.00000 0.00000 0.00024 0.00024 0.01120 D17 -0.00059 0.00000 0.00000 0.00106 0.00106 0.00047 D18 2.69651 -0.00003 0.00000 0.00059 0.00059 2.69710 D19 -1.78624 -0.00001 0.00000 0.00112 0.00112 -1.78511 D20 -2.69759 0.00003 0.00000 0.00132 0.00132 -2.69628 D21 -0.00050 0.00000 0.00000 0.00085 0.00085 0.00035 D22 1.79994 0.00001 0.00000 0.00138 0.00138 1.80132 D23 1.78480 0.00001 0.00000 0.00153 0.00153 1.78633 D24 -1.80129 -0.00002 0.00000 0.00106 0.00106 -1.80022 D25 -0.00085 0.00000 0.00000 0.00160 0.00160 0.00075 D26 3.03828 -0.00001 0.00000 -0.00141 -0.00141 3.03686 D27 0.91760 -0.00001 0.00000 -0.00138 -0.00138 0.91623 D28 -1.09039 -0.00001 0.00000 -0.00130 -0.00130 -1.09169 D29 -1.23292 0.00001 0.00000 -0.00124 -0.00124 -1.23416 D30 2.92960 0.00001 0.00000 -0.00121 -0.00121 2.92839 D31 0.92160 0.00000 0.00000 -0.00113 -0.00113 0.92047 D32 0.90531 0.00002 0.00000 -0.00124 -0.00124 0.90407 D33 -1.21536 0.00002 0.00000 -0.00120 -0.00120 -1.21656 D34 3.05982 0.00002 0.00000 -0.00112 -0.00112 3.05870 D35 -0.90391 -0.00002 0.00000 -0.00142 -0.00142 -0.90534 D36 1.21687 -0.00003 0.00000 -0.00162 -0.00162 1.21526 D37 -3.05847 -0.00002 0.00000 -0.00152 -0.00152 -3.05999 D38 -3.03683 0.00000 0.00000 -0.00126 -0.00126 -3.03810 D39 -0.91605 0.00000 0.00000 -0.00145 -0.00145 -0.91750 D40 1.09179 0.00001 0.00000 -0.00136 -0.00136 1.09043 D41 1.23429 -0.00001 0.00000 -0.00131 -0.00131 1.23297 D42 -2.92811 -0.00002 0.00000 -0.00150 -0.00150 -2.92961 D43 -0.92027 -0.00001 0.00000 -0.00141 -0.00141 -0.92168 Item Value Threshold Converged? Maximum Force 0.000224 0.000015 NO RMS Force 0.000029 0.000010 NO Maximum Displacement 0.002675 0.000060 NO RMS Displacement 0.000801 0.000040 NO Predicted change in Energy=-1.724658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261944 -0.059142 0.618140 2 6 0 -0.766206 1.244052 0.597284 3 1 0 -0.897277 -0.860299 1.028666 4 1 0 -1.779606 1.420076 0.992337 5 6 0 1.475695 2.123645 1.843339 6 1 0 2.071587 2.936286 1.401721 7 1 0 0.732961 2.438534 2.590610 8 6 0 1.974126 0.833911 1.864479 9 1 0 2.966599 0.620844 1.440093 10 1 0 1.627557 0.122881 2.628391 11 6 0 0.045000 2.320368 0.292213 12 1 0 0.860563 2.230787 -0.441620 13 1 0 -0.317762 3.344978 0.453882 14 6 0 1.065637 -0.317291 0.334571 15 1 0 1.616521 0.277442 -0.410084 16 1 0 1.485097 -1.314299 0.528455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397508 0.000000 3 H 1.101832 2.152107 0.000000 4 H 2.152071 1.101831 2.445391 0.000000 5 C 3.047140 2.711542 3.898540 3.437470 0.000000 6 H 3.877106 3.400565 4.833982 4.159107 1.100227 7 H 3.334495 2.765436 3.997455 3.147178 1.099646 8 C 2.711257 3.046870 3.437134 3.898041 1.382857 9 H 3.400218 3.877183 4.158437 4.833810 2.154951 10 H 2.764861 3.333545 3.146515 3.996017 2.154628 11 C 2.421262 1.381876 3.398072 2.151717 2.119335 12 H 2.761682 2.167797 3.847929 3.111909 2.368736 13 H 3.408538 2.153035 4.283757 2.476322 2.576574 14 C 1.381855 2.421251 2.151664 3.398016 2.898741 15 H 2.167756 2.761615 3.111855 3.847867 2.916542 16 H 2.153048 3.408557 2.476294 4.283723 3.680824 6 7 8 9 10 6 H 0.000000 7 H 1.858260 0.000000 8 C 2.154907 2.154662 0.000000 9 H 2.482698 3.101100 1.100229 0.000000 10 H 3.101149 2.482736 1.099652 1.858238 0.000000 11 C 2.391112 2.402057 2.898810 3.569559 3.576473 12 H 2.315646 3.042016 2.917084 3.250869 3.802172 13 H 2.602770 2.547797 3.680760 4.379560 4.346799 14 C 3.568824 3.577003 2.119253 2.390801 2.402314 15 H 3.249489 3.801995 2.368792 2.315986 3.042424 16 H 4.378816 4.347636 2.576609 2.602058 2.548629 11 12 13 14 15 11 C 0.000000 12 H 1.100763 0.000000 13 H 1.098890 1.852510 0.000000 14 C 2.828558 2.671559 3.916662 0.000000 15 H 2.671413 2.094761 3.727958 1.100769 0.000000 16 H 3.916694 3.728099 4.996471 1.098892 1.852503 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 1.255323 0.698453 0.286537 2 6 0 1.254940 -0.699055 0.286721 3 1 0 1.843534 1.222363 1.056966 4 1 0 1.842747 -1.223028 1.057413 5 6 0 -1.456365 -0.691008 0.251799 6 1 0 -2.001323 -1.240335 -0.530351 7 1 0 -1.301536 -1.241412 1.191109 8 6 0 -1.455710 0.691849 0.252333 9 1 0 -2.000498 1.242363 -0.529104 10 1 0 -1.300022 1.241323 1.192053 11 6 0 0.383371 -1.414445 -0.512131 12 1 0 0.089229 -1.047633 -1.507424 13 1 0 0.271580 -2.498340 -0.369886 14 6 0 0.384068 1.414112 -0.512382 15 1 0 0.089571 1.047129 -1.507513 16 1 0 0.272960 2.498131 -0.370531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764185 3.8581650 2.4540367 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986579411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000003 0.000921 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654664404 A.U. after 12 cycles NFock= 11 Conv=0.99D-09 -V/T= 1.0052 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 -0.000002814 0.000027014 0.000000393 2 6 0.000038651 -0.000007508 0.000000611 3 1 -0.000007636 -0.000000535 0.000004634 4 1 -0.000005967 0.000002135 -0.000000449 5 6 -0.000019627 0.000051167 0.000006219 6 1 -0.000014295 0.000002911 0.000000054 7 1 0.000000798 0.000003259 -0.000009161 8 6 0.000032488 -0.000054834 0.000017646 9 1 -0.000009139 -0.000006458 -0.000004468 10 1 0.000004778 -0.000003207 -0.000011110 11 6 -0.000020670 -0.000016373 -0.000002824 12 1 0.000001958 -0.000003071 0.000002440 13 1 0.000002509 -0.000001847 0.000000917 14 6 -0.000003784 -0.000000742 -0.000016272 15 1 0.000004014 0.000002511 0.000005135 16 1 -0.000001265 0.000005577 0.000006236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054834 RMS 0.000015524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060090 RMS 0.000008748 Search for a saddle point. Step number 45 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 11 12 14 17 18 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09380 0.00090 0.01064 0.01169 0.01448 Eigenvalues --- 0.01696 0.01872 0.02775 0.02902 0.03106 Eigenvalues --- 0.03244 0.03290 0.03757 0.04442 0.04589 Eigenvalues --- 0.04784 0.05393 0.05808 0.05952 0.06116 Eigenvalues --- 0.06364 0.07052 0.08286 0.10077 0.11308 Eigenvalues --- 0.11573 0.13639 0.18166 0.30713 0.30909 Eigenvalues --- 0.32064 0.32163 0.32984 0.33967 0.38702 Eigenvalues --- 0.38850 0.40936 0.41638 0.45379 0.57561 Eigenvalues --- 0.60238 0.67927 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58475 0.55941 0.20159 -0.19026 -0.16947 D6 R1 D9 D12 D15 1 0.15469 0.14600 0.13941 -0.13790 -0.12845 RFO step: Lambda0=2.565590518D-10 Lambda=-3.96030274D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046474 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64091 -0.00003 0.00000 -0.00004 -0.00004 2.64086 R2 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R3 2.61133 0.00000 0.00000 0.00001 0.00001 2.61133 R4 2.08216 0.00001 0.00000 0.00002 0.00002 2.08217 R5 2.61137 -0.00003 0.00000 -0.00002 -0.00002 2.61135 R6 2.07913 -0.00001 0.00000 -0.00001 -0.00001 2.07911 R7 2.07803 -0.00001 0.00000 -0.00001 -0.00001 2.07802 R8 2.61322 0.00006 0.00000 0.00009 0.00009 2.61331 R9 4.00496 0.00000 0.00000 -0.00015 -0.00015 4.00482 R10 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R11 2.07804 -0.00001 0.00000 -0.00002 -0.00002 2.07802 R12 4.00481 -0.00001 0.00000 0.00005 0.00005 4.00486 R13 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R16 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 A1 2.06638 -0.00001 0.00000 -0.00004 -0.00004 2.06633 A2 2.11507 0.00000 0.00000 0.00003 0.00003 2.11510 A3 2.08816 0.00001 0.00000 0.00002 0.00002 2.08818 A4 2.06632 0.00000 0.00000 0.00001 0.00001 2.06633 A5 2.11506 0.00001 0.00000 0.00001 0.00001 2.11507 A6 2.08822 -0.00001 0.00000 -0.00002 -0.00002 2.08820 A7 2.01206 -0.00001 0.00000 -0.00005 -0.00005 2.01200 A8 2.09416 0.00001 0.00000 0.00008 0.00008 2.09423 A9 1.57408 0.00000 0.00000 -0.00022 -0.00022 1.57386 A10 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A11 1.58562 0.00000 0.00000 0.00021 0.00021 1.58583 A12 1.91886 -0.00001 0.00000 -0.00003 -0.00003 1.91883 A13 2.09423 0.00001 0.00000 -0.00001 -0.00001 2.09422 A14 2.09448 0.00000 0.00000 0.00006 0.00006 2.09454 A15 1.91886 -0.00001 0.00000 0.00002 0.00002 1.91889 A16 2.01201 -0.00001 0.00000 -0.00001 -0.00001 2.01200 A17 1.57384 0.00000 0.00000 0.00010 0.00010 1.57394 A18 1.58595 0.00000 0.00000 -0.00022 -0.00022 1.58574 A19 1.73393 0.00000 0.00000 -0.00015 -0.00015 1.73378 A20 2.11616 0.00000 0.00000 0.00000 0.00000 2.11616 A21 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A22 1.55100 0.00000 0.00000 0.00009 0.00009 1.55109 A23 1.77391 0.00000 0.00000 0.00003 0.00003 1.77395 A24 2.00264 0.00000 0.00000 -0.00002 -0.00002 2.00262 A25 1.73374 0.00000 0.00000 0.00008 0.00008 1.73382 A26 2.11611 0.00000 0.00000 0.00007 0.00007 2.11618 A27 2.09440 0.00000 0.00000 -0.00003 -0.00003 2.09437 A28 1.55113 0.00000 0.00000 -0.00008 -0.00008 1.55105 A29 1.77404 -0.00001 0.00000 -0.00010 -0.00010 1.77394 A30 2.00261 0.00000 0.00000 0.00000 0.00000 2.00262 D1 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D2 2.96478 0.00000 0.00000 -0.00015 -0.00015 2.96462 D3 -2.96448 0.00000 0.00000 -0.00020 -0.00020 -2.96468 D4 0.00012 0.00000 0.00000 -0.00018 -0.00018 -0.00006 D5 1.04307 0.00001 0.00000 -0.00004 -0.00004 1.04303 D6 -0.60423 0.00001 0.00000 -0.00001 -0.00001 -0.60423 D7 2.95136 0.00000 0.00000 -0.00012 -0.00012 2.95124 D8 -1.91941 0.00001 0.00000 -0.00007 -0.00007 -1.91947 D9 2.71648 0.00000 0.00000 -0.00003 -0.00003 2.71645 D10 -0.01112 0.00000 0.00000 -0.00014 -0.00014 -0.01127 D11 -1.04297 -0.00001 0.00000 -0.00009 -0.00009 -1.04306 D12 0.60431 -0.00001 0.00000 -0.00008 -0.00008 0.60423 D13 -2.95121 0.00000 0.00000 -0.00004 -0.00004 -2.95126 D14 1.91945 0.00000 0.00000 -0.00006 -0.00006 1.91938 D15 -2.71646 0.00000 0.00000 -0.00005 -0.00005 -2.71652 D16 0.01120 0.00000 0.00000 -0.00002 -0.00002 0.01118 D17 0.00047 0.00000 0.00000 -0.00060 -0.00060 -0.00012 D18 2.69710 0.00001 0.00000 -0.00050 -0.00050 2.69660 D19 -1.78511 0.00001 0.00000 -0.00073 -0.00073 -1.78584 D20 -2.69628 -0.00001 0.00000 -0.00062 -0.00062 -2.69690 D21 0.00035 0.00000 0.00000 -0.00053 -0.00053 -0.00018 D22 1.80132 0.00000 0.00000 -0.00076 -0.00076 1.80057 D23 1.78633 -0.00001 0.00000 -0.00086 -0.00086 1.78547 D24 -1.80022 0.00000 0.00000 -0.00077 -0.00077 -1.80099 D25 0.00075 0.00000 0.00000 -0.00100 -0.00100 -0.00025 D26 3.03686 0.00000 0.00000 0.00083 0.00083 3.03769 D27 0.91623 0.00000 0.00000 0.00082 0.00082 0.91705 D28 -1.09169 0.00000 0.00000 0.00082 0.00082 -1.09088 D29 -1.23416 0.00000 0.00000 0.00077 0.00077 -1.23339 D30 2.92839 0.00000 0.00000 0.00077 0.00077 2.92916 D31 0.92047 0.00000 0.00000 0.00076 0.00076 0.92123 D32 0.90407 0.00000 0.00000 0.00085 0.00085 0.90492 D33 -1.21656 0.00000 0.00000 0.00084 0.00084 -1.21572 D34 3.05870 0.00000 0.00000 0.00084 0.00084 3.05954 D35 -0.90534 0.00000 0.00000 0.00084 0.00084 -0.90449 D36 1.21526 0.00000 0.00000 0.00090 0.00090 1.21616 D37 -3.05999 0.00000 0.00000 0.00088 0.00088 -3.05912 D38 -3.03810 0.00000 0.00000 0.00081 0.00081 -3.03729 D39 -0.91750 0.00000 0.00000 0.00086 0.00086 -0.91664 D40 1.09043 0.00000 0.00000 0.00084 0.00084 1.09127 D41 1.23297 0.00000 0.00000 0.00082 0.00082 1.23379 D42 -2.92961 0.00000 0.00000 0.00088 0.00088 -2.92874 D43 -0.92168 0.00000 0.00000 0.00085 0.00085 -0.92083 Item Value Threshold Converged? Maximum Force 0.000060 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.001666 0.000060 NO RMS Displacement 0.000465 0.000040 NO Predicted change in Energy=-1.967340D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262033 -0.059039 0.618266 2 6 0 -0.766138 1.244186 0.597187 3 1 0 -0.897492 -0.860026 1.028962 4 1 0 -1.779581 1.420385 0.992075 5 6 0 1.475388 2.123559 1.843571 6 1 0 2.070913 2.936685 1.402366 7 1 0 0.732431 2.437807 2.590878 8 6 0 1.974386 0.833984 1.864238 9 1 0 2.966747 0.621424 1.439361 10 1 0 1.628439 0.122599 2.628082 11 6 0 0.045211 2.320376 0.292086 12 1 0 0.860901 2.230604 -0.441585 13 1 0 -0.317451 3.345053 0.453537 14 6 0 1.065503 -0.317429 0.334687 15 1 0 1.616491 0.277036 -0.410098 16 1 0 1.484833 -1.314431 0.528862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397484 0.000000 3 H 1.101843 2.152067 0.000000 4 H 2.152065 1.101839 2.445346 0.000000 5 C 3.046924 2.711312 3.898196 3.437198 0.000000 6 H 3.877088 3.400253 4.833826 4.158582 1.100220 7 H 3.333826 2.765003 3.996490 3.146668 1.099638 8 C 2.711366 3.046991 3.437301 3.898308 1.382906 9 H 3.400331 3.877051 4.158783 4.833843 2.154982 10 H 2.765183 3.334140 3.146913 3.996920 2.154698 11 C 2.421241 1.381867 3.398033 2.151705 2.119257 12 H 2.761654 2.167792 3.847915 3.111910 2.368754 13 H 3.408526 2.153043 4.283719 2.476326 2.576531 14 C 1.381859 2.421251 2.151692 3.398038 2.898821 15 H 2.167795 2.761689 3.111899 3.847941 2.916948 16 H 2.153031 3.408528 2.476299 4.283712 3.680805 6 7 8 9 10 6 H 0.000000 7 H 1.858218 0.000000 8 C 2.154992 2.154693 0.000000 9 H 2.482804 3.101194 1.100220 0.000000 10 H 3.101168 2.482821 1.099639 1.858213 0.000000 11 C 2.390821 2.402187 2.898748 3.569041 3.576830 12 H 2.315779 3.042248 2.916713 3.249924 3.802059 13 H 2.602177 2.548249 3.680769 4.379036 4.347337 14 C 3.569320 3.576682 2.119280 2.390917 2.402120 15 H 3.250424 3.802151 2.368731 2.315663 3.042126 16 H 4.379324 4.347103 2.576544 2.602425 2.548019 11 12 13 14 15 11 C 0.000000 12 H 1.100765 0.000000 13 H 1.098887 1.852500 0.000000 14 C 2.828573 2.671504 3.916690 0.000000 15 H 2.671559 2.094836 3.728100 1.100765 0.000000 16 H 3.916682 3.728047 4.996468 1.098888 1.852498 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 1.255117 0.698684 0.286664 2 6 0 1.255081 -0.698800 0.286598 3 1 0 1.843152 1.222564 1.057263 4 1 0 1.843087 -1.222782 1.057145 5 6 0 -1.456002 -0.691420 0.252163 6 1 0 -2.000860 -1.241486 -0.529528 7 1 0 -1.300648 -1.241249 1.191715 8 6 0 -1.456018 0.691486 0.251982 9 1 0 -2.000798 1.241319 -0.529928 10 1 0 -1.300843 1.241572 1.191414 11 6 0 0.383647 -1.414272 -0.512314 12 1 0 0.089287 -1.047329 -1.507497 13 1 0 0.272150 -2.498225 -0.370299 14 6 0 0.383787 1.414300 -0.512218 15 1 0 0.089455 1.047506 -1.507463 16 1 0 0.272350 2.498243 -0.370072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763506 3.8583004 2.4540784 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1990261021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 -0.000130 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654647108 A.U. after 12 cycles NFock= 11 Conv=0.66D-09 -V/T= 1.0052 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 -0.000003308 0.000006950 -0.000001887 2 6 0.000012637 -0.000002612 0.000001116 3 1 -0.000000233 0.000000444 0.000000760 4 1 -0.000001719 0.000000694 -0.000000161 5 6 -0.000004222 0.000009154 -0.000001552 6 1 -0.000002598 -0.000000293 -0.000000744 7 1 0.000000871 0.000001676 -0.000001343 8 6 0.000005206 -0.000009399 0.000005399 9 1 -0.000002208 -0.000002232 -0.000000670 10 1 -0.000000598 -0.000000894 -0.000002895 11 6 -0.000003804 -0.000006839 -0.000000639 12 1 0.000001101 -0.000003062 0.000000474 13 1 -0.000000481 -0.000000917 0.000001944 14 6 0.000002239 0.000003021 -0.000001170 15 1 -0.000002340 0.000003604 0.000000126 16 1 -0.000000543 0.000000706 0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012637 RMS 0.000003622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011109 RMS 0.000002340 Search for a saddle point. Step number 46 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 11 12 14 17 18 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09361 0.00165 0.01030 0.01201 0.01424 Eigenvalues --- 0.01687 0.01910 0.02764 0.02825 0.03102 Eigenvalues --- 0.03231 0.03289 0.03772 0.04440 0.04582 Eigenvalues --- 0.04785 0.05398 0.05811 0.05960 0.06119 Eigenvalues --- 0.06352 0.07048 0.08384 0.10068 0.11347 Eigenvalues --- 0.11570 0.13647 0.18114 0.30714 0.30911 Eigenvalues --- 0.32095 0.32171 0.33040 0.33969 0.38702 Eigenvalues --- 0.38853 0.40953 0.41642 0.45492 0.57715 Eigenvalues --- 0.60566 0.68239 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58490 0.55772 0.20353 -0.19144 -0.16699 D6 R1 D9 D12 D15 1 0.15452 0.14460 0.13948 -0.13840 -0.12923 RFO step: Lambda0=8.111174232D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012586 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64086 -0.00001 0.00000 -0.00002 -0.00002 2.64085 R2 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R3 2.61133 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R5 2.61135 -0.00001 0.00000 -0.00002 -0.00002 2.61133 R6 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07911 R7 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R8 2.61331 0.00001 0.00000 0.00002 0.00002 2.61333 R9 4.00482 0.00000 0.00000 0.00002 0.00002 4.00484 R10 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07911 R11 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R12 4.00486 0.00000 0.00000 -0.00003 -0.00003 4.00482 R13 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R15 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A2 2.11510 0.00000 0.00000 -0.00002 -0.00002 2.11508 A3 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A4 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A5 2.11507 0.00000 0.00000 0.00001 0.00001 2.11508 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.01200 0.00000 0.00000 -0.00002 -0.00002 2.01199 A8 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A9 1.57386 0.00000 0.00000 0.00001 0.00001 1.57388 A10 2.09454 0.00000 0.00000 0.00002 0.00002 2.09455 A11 1.58583 0.00000 0.00000 -0.00006 -0.00006 1.58577 A12 1.91883 0.00000 0.00000 0.00002 0.00002 1.91885 A13 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A14 2.09454 0.00000 0.00000 0.00000 0.00000 2.09455 A15 1.91889 0.00000 0.00000 -0.00004 -0.00004 1.91885 A16 2.01200 0.00000 0.00000 0.00000 0.00000 2.01199 A17 1.57394 0.00000 0.00000 -0.00006 -0.00006 1.57388 A18 1.58574 0.00000 0.00000 0.00005 0.00005 1.58578 A19 1.73378 0.00000 0.00000 0.00001 0.00001 1.73379 A20 2.11616 0.00000 0.00000 0.00000 0.00000 2.11616 A21 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A22 1.55109 0.00000 0.00000 -0.00002 -0.00002 1.55107 A23 1.77395 0.00000 0.00000 -0.00001 -0.00001 1.77393 A24 2.00262 0.00000 0.00000 0.00001 0.00001 2.00263 A25 1.73382 0.00000 0.00000 -0.00003 -0.00003 1.73379 A26 2.11618 0.00000 0.00000 -0.00002 -0.00002 2.11616 A27 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A28 1.55105 0.00000 0.00000 0.00002 0.00002 1.55107 A29 1.77394 0.00000 0.00000 -0.00001 -0.00001 1.77393 A30 2.00262 0.00000 0.00000 0.00002 0.00002 2.00263 D1 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D2 2.96462 0.00000 0.00000 0.00006 0.00006 2.96468 D3 -2.96468 0.00000 0.00000 0.00003 0.00003 -2.96466 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 1.04303 0.00000 0.00000 0.00004 0.00004 1.04307 D6 -0.60423 0.00000 0.00000 0.00004 0.00004 -0.60419 D7 2.95124 0.00000 0.00000 0.00001 0.00001 2.95125 D8 -1.91947 0.00000 0.00000 0.00005 0.00005 -1.91942 D9 2.71645 0.00000 0.00000 0.00005 0.00005 2.71649 D10 -0.01127 0.00000 0.00000 0.00002 0.00002 -0.01125 D11 -1.04306 0.00000 0.00000 0.00000 0.00000 -1.04306 D12 0.60423 0.00000 0.00000 -0.00002 -0.00002 0.60421 D13 -2.95126 0.00000 0.00000 0.00001 0.00001 -2.95125 D14 1.91938 0.00000 0.00000 0.00003 0.00003 1.91941 D15 -2.71652 0.00000 0.00000 0.00001 0.00001 -2.71651 D16 0.01118 0.00000 0.00000 0.00004 0.00004 0.01122 D17 -0.00012 0.00000 0.00000 0.00015 0.00015 0.00002 D18 2.69660 0.00000 0.00000 0.00020 0.00020 2.69680 D19 -1.78584 0.00000 0.00000 0.00023 0.00023 -1.78561 D20 -2.69690 0.00000 0.00000 0.00013 0.00013 -2.69677 D21 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00001 D22 1.80057 0.00000 0.00000 0.00022 0.00022 1.80078 D23 1.78547 0.00000 0.00000 0.00018 0.00018 1.78565 D24 -1.80099 0.00000 0.00000 0.00024 0.00024 -1.80076 D25 -0.00025 0.00000 0.00000 0.00027 0.00027 0.00002 D26 3.03769 0.00000 0.00000 -0.00019 -0.00019 3.03750 D27 0.91705 0.00000 0.00000 -0.00019 -0.00019 0.91686 D28 -1.09088 0.00000 0.00000 -0.00019 -0.00019 -1.09107 D29 -1.23339 0.00000 0.00000 -0.00021 -0.00021 -1.23359 D30 2.92916 0.00000 0.00000 -0.00020 -0.00020 2.92895 D31 0.92123 0.00000 0.00000 -0.00021 -0.00021 0.92102 D32 0.90492 0.00000 0.00000 -0.00021 -0.00021 0.90471 D33 -1.21572 0.00000 0.00000 -0.00021 -0.00021 -1.21593 D34 3.05954 0.00000 0.00000 -0.00021 -0.00021 3.05933 D35 -0.90449 0.00000 0.00000 -0.00025 -0.00025 -0.90474 D36 1.21616 0.00000 0.00000 -0.00027 -0.00027 1.21589 D37 -3.05912 0.00000 0.00000 -0.00024 -0.00024 -3.05936 D38 -3.03729 0.00000 0.00000 -0.00024 -0.00024 -3.03753 D39 -0.91664 0.00000 0.00000 -0.00026 -0.00026 -0.91689 D40 1.09127 0.00000 0.00000 -0.00024 -0.00024 1.09104 D41 1.23379 0.00000 0.00000 -0.00024 -0.00024 1.23356 D42 -2.92874 0.00000 0.00000 -0.00025 -0.00025 -2.92899 D43 -0.92083 0.00000 0.00000 -0.00023 -0.00023 -0.92106 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000463 0.000060 NO RMS Displacement 0.000126 0.000040 NO Predicted change in Energy=-1.982048D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261998 -0.059053 0.618249 2 6 0 -0.766131 1.244152 0.597232 3 1 0 -0.897433 -0.860075 1.028914 4 1 0 -1.779569 1.420312 0.992161 5 6 0 1.475452 2.123574 1.843507 6 1 0 2.071035 2.936583 1.402174 7 1 0 0.732552 2.438005 2.590791 8 6 0 1.974319 0.833940 1.864315 9 1 0 2.966692 0.621222 1.439553 10 1 0 1.628194 0.122633 2.628147 11 6 0 0.045160 2.320367 0.292109 12 1 0 0.860819 2.230631 -0.441602 13 1 0 -0.317520 3.345028 0.453614 14 6 0 1.065548 -0.317372 0.334647 15 1 0 1.616500 0.277190 -0.410089 16 1 0 1.484928 -1.314364 0.528754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397475 0.000000 3 H 1.101844 2.152060 0.000000 4 H 2.152059 1.101843 2.445339 0.000000 5 C 3.046941 2.711324 3.898244 3.437227 0.000000 6 H 3.877037 3.400260 4.833812 4.158647 1.100217 7 H 3.333969 2.765070 3.996704 3.146755 1.099636 8 C 2.711315 3.046940 3.437229 3.898226 1.382916 9 H 3.400257 3.877049 4.158645 4.833808 2.155003 10 H 2.765054 3.333948 3.146752 3.996657 2.154705 11 C 2.421230 1.381859 3.398026 2.151700 2.119269 12 H 2.761640 2.167784 3.847900 3.111904 2.368746 13 H 3.408512 2.153035 4.283709 2.476318 2.576529 14 C 1.381859 2.421230 2.151703 3.398023 2.898775 15 H 2.167785 2.761638 3.111906 3.847899 2.916800 16 H 2.153036 3.408513 2.476324 4.283707 3.680772 6 7 8 9 10 6 H 0.000000 7 H 1.858205 0.000000 8 C 2.155003 2.154710 0.000000 9 H 2.482840 3.101198 1.100216 0.000000 10 H 3.101199 2.482845 1.099636 1.858204 0.000000 11 C 2.390844 2.402142 2.898785 3.569183 3.576745 12 H 2.315707 3.042180 2.916827 3.250175 3.802088 13 H 2.602266 2.548110 3.680784 4.379183 4.347209 14 C 3.569152 3.576754 2.119261 2.390842 2.402148 15 H 3.250119 3.802074 2.368738 2.315718 3.042187 16 H 4.379148 4.347222 2.576517 2.602244 2.548123 11 12 13 14 15 11 C 0.000000 12 H 1.100765 0.000000 13 H 1.098886 1.852506 0.000000 14 C 2.828546 2.671478 3.916657 0.000000 15 H 2.671473 2.094750 3.728009 1.100765 0.000000 16 H 3.916658 3.728015 4.996439 1.098886 1.852507 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 1.255069 0.698764 0.286638 2 6 0 1.255101 -0.698711 0.286642 3 1 0 1.843083 1.222713 1.057209 4 1 0 1.843118 -1.222626 1.057231 5 6 0 -1.455994 -0.691485 0.252069 6 1 0 -2.000773 -1.241449 -0.529745 7 1 0 -1.300713 -1.241459 1.191546 8 6 0 -1.456016 0.691431 0.252082 9 1 0 -2.000831 1.241391 -0.529709 10 1 0 -1.300744 1.241386 1.191571 11 6 0 0.383753 -1.414268 -0.512272 12 1 0 0.089411 -1.047383 -1.507481 13 1 0 0.272302 -2.498217 -0.370200 14 6 0 0.383688 1.414277 -0.512281 15 1 0 0.089352 1.047367 -1.507483 16 1 0 0.272188 2.498222 -0.370217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763739 3.8583325 2.4541105 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993534778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000001 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654645124 A.U. after 10 cycles NFock= 9 Conv=0.75D-09 -V/T= 1.0052 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 -0.000001908 -0.000002921 -0.000000917 2 6 -0.000002103 0.000000838 0.000001393 3 1 0.000001258 0.000000139 0.000000321 4 1 -0.000000087 0.000000554 -0.000000338 5 6 0.000000297 -0.000001525 -0.000000047 6 1 0.000000346 -0.000000102 -0.000000246 7 1 -0.000000132 -0.000000281 0.000000019 8 6 -0.000001441 0.000002572 0.000001062 9 1 0.000000497 0.000000019 -0.000000984 10 1 -0.000000169 -0.000000600 0.000000325 11 6 0.000002579 0.000000348 -0.000001429 12 1 0.000000499 -0.000001613 0.000000012 13 1 -0.000000356 0.000000047 0.000000885 14 6 0.000002152 0.000001665 -0.000000203 15 1 -0.000000924 0.000001299 -0.000000333 16 1 -0.000000509 -0.000000438 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002921 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002850 RMS 0.000000725 Search for a saddle point. Step number 47 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 11 12 14 17 18 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09369 0.00177 0.01041 0.01198 0.01401 Eigenvalues --- 0.01688 0.01914 0.02760 0.02829 0.03096 Eigenvalues --- 0.03222 0.03287 0.03751 0.04441 0.04571 Eigenvalues --- 0.04784 0.05394 0.05811 0.05962 0.06124 Eigenvalues --- 0.06346 0.07051 0.08397 0.10061 0.11373 Eigenvalues --- 0.11575 0.13649 0.18027 0.30714 0.30912 Eigenvalues --- 0.32094 0.32174 0.33070 0.33970 0.38702 Eigenvalues --- 0.38853 0.40967 0.41644 0.45590 0.57786 Eigenvalues --- 0.60724 0.68540 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 0.58500 0.55795 0.20293 -0.19185 -0.16727 D6 R1 D9 D12 D15 1 0.15399 0.14465 0.13879 -0.13857 -0.12940 RFO step: Lambda0=2.081668171D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 0.00000 0.00000 0.00001 0.00001 2.64085 R2 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61133 0.00000 0.00000 0.00000 0.00000 2.61134 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R8 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R9 4.00484 0.00000 0.00000 0.00000 0.00000 4.00484 R10 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R11 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R12 4.00482 0.00000 0.00000 0.00000 0.00000 4.00482 R13 2.08015 0.00000 0.00000 0.00000 0.00000 2.08014 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R15 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.06633 0.00000 0.00000 0.00001 0.00001 2.06634 A2 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A3 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A4 2.06633 0.00000 0.00000 0.00001 0.00001 2.06634 A5 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A8 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A9 1.57388 0.00000 0.00000 0.00000 0.00000 1.57388 A10 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A11 1.58577 0.00000 0.00000 0.00000 0.00000 1.58577 A12 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91885 A13 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A14 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A15 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A16 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A17 1.57388 0.00000 0.00000 -0.00001 -0.00001 1.57387 A18 1.58578 0.00000 0.00000 0.00001 0.00001 1.58579 A19 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A20 2.11616 0.00000 0.00000 0.00000 0.00000 2.11615 A21 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A22 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A23 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A24 2.00263 0.00000 0.00000 0.00001 0.00001 2.00264 A25 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A26 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A27 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A28 1.55107 0.00000 0.00000 0.00001 0.00001 1.55108 A29 1.77393 0.00000 0.00000 0.00000 0.00000 1.77392 A30 2.00263 0.00000 0.00000 0.00001 0.00001 2.00264 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 2.96468 0.00000 0.00000 -0.00001 -0.00001 2.96467 D3 -2.96466 0.00000 0.00000 0.00000 0.00000 -2.96466 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04307 0.00000 0.00000 0.00001 0.00001 1.04308 D6 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D7 2.95125 0.00000 0.00000 0.00000 0.00000 2.95125 D8 -1.91942 0.00000 0.00000 0.00002 0.00002 -1.91941 D9 2.71649 0.00000 0.00000 0.00001 0.00001 2.71650 D10 -0.01125 0.00000 0.00000 0.00001 0.00001 -0.01123 D11 -1.04306 0.00000 0.00000 -0.00001 -0.00001 -1.04307 D12 0.60421 0.00000 0.00000 -0.00001 -0.00001 0.60420 D13 -2.95125 0.00000 0.00000 0.00000 0.00000 -2.95125 D14 1.91941 0.00000 0.00000 0.00000 0.00000 1.91940 D15 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D16 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 2.69680 0.00000 0.00000 0.00000 0.00000 2.69680 D19 -1.78561 0.00000 0.00000 0.00001 0.00001 -1.78560 D20 -2.69677 0.00000 0.00000 -0.00001 -0.00001 -2.69677 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D22 1.80078 0.00000 0.00000 0.00000 0.00000 1.80079 D23 1.78565 0.00000 0.00000 0.00000 0.00000 1.78565 D24 -1.80076 0.00000 0.00000 0.00000 0.00000 -1.80076 D25 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D26 3.03750 0.00000 0.00000 0.00000 0.00000 3.03750 D27 0.91686 0.00000 0.00000 0.00001 0.00001 0.91686 D28 -1.09107 0.00000 0.00000 0.00000 0.00000 -1.09107 D29 -1.23359 0.00000 0.00000 0.00001 0.00001 -1.23359 D30 2.92895 0.00000 0.00000 0.00001 0.00001 2.92897 D31 0.92102 0.00000 0.00000 0.00000 0.00000 0.92103 D32 0.90471 0.00000 0.00000 0.00001 0.00001 0.90471 D33 -1.21593 0.00000 0.00000 0.00001 0.00001 -1.21592 D34 3.05933 0.00000 0.00000 0.00000 0.00000 3.05933 D35 -0.90474 0.00000 0.00000 -0.00002 -0.00002 -0.90476 D36 1.21589 0.00000 0.00000 -0.00002 -0.00002 1.21587 D37 -3.05936 0.00000 0.00000 -0.00001 -0.00001 -3.05937 D38 -3.03753 0.00000 0.00000 -0.00001 -0.00001 -3.03754 D39 -0.91689 0.00000 0.00000 -0.00002 -0.00002 -0.91691 D40 1.09104 0.00000 0.00000 -0.00001 -0.00001 1.09103 D41 1.23356 0.00000 0.00000 -0.00001 -0.00001 1.23354 D42 -2.92899 0.00000 0.00000 -0.00002 -0.00002 -2.92901 D43 -0.92106 0.00000 0.00000 -0.00001 -0.00001 -0.92107 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.377594D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R9 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3922 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.1852 -DE/DX = 0.0 ! ! A3 A(3,1,14) 119.6451 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3922 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.1852 -DE/DX = 0.0 ! ! A6 A(4,2,11) 119.6449 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2785 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9912 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.1764 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.009 -DE/DX = 0.0 ! ! A11 A(7,5,11) 90.8579 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.9421 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9912 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.0086 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.9419 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.2786 -DE/DX = 0.0 ! ! A17 A(9,8,14) 90.1767 -DE/DX = 0.0 ! ! A18 A(10,8,14) 90.8586 -DE/DX = 0.0 ! ! A19 A(2,11,5) 99.3389 -DE/DX = 0.0 ! ! A20 A(2,11,12) 121.2468 -DE/DX = 0.0 ! ! A21 A(2,11,13) 119.9993 -DE/DX = 0.0 ! ! A22 A(5,11,12) 88.8698 -DE/DX = 0.0 ! ! A23 A(5,11,13) 101.6389 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.7424 -DE/DX = 0.0 ! ! A25 A(1,14,8) 99.3387 -DE/DX = 0.0 ! ! A26 A(1,14,15) 121.2469 -DE/DX = 0.0 ! ! A27 A(1,14,16) 119.9994 -DE/DX = 0.0 ! ! A28 A(8,14,15) 88.8697 -DE/DX = 0.0 ! ! A29 A(8,14,16) 101.6385 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7425 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0015 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 169.8637 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -169.8622 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 59.7638 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) -34.6177 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) 169.0942 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -109.9749 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 155.6437 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) -0.6445 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -59.7631 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 34.6185 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -169.0941 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 109.974 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -155.6443 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) 0.6431 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 0.0013 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.5152 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.3079 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.5134 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0005 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 103.1774 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 102.3104 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -103.1757 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) 0.0011 -DE/DX = 0.0 ! ! D26 D(6,5,11,2) 174.0356 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 52.5321 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.5138 -DE/DX = 0.0 ! ! D29 D(7,5,11,2) -70.6798 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 167.8167 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.7708 -DE/DX = 0.0 ! ! D32 D(8,5,11,2) 51.836 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -69.6675 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.2865 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) -51.838 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) 69.6656 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) -175.2884 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) -174.0377 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) -52.5342 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) 62.5118 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) 70.6776 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -167.8188 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -52.7728 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261998 -0.059053 0.618249 2 6 0 -0.766131 1.244152 0.597232 3 1 0 -0.897433 -0.860075 1.028914 4 1 0 -1.779569 1.420312 0.992161 5 6 0 1.475452 2.123574 1.843507 6 1 0 2.071035 2.936583 1.402174 7 1 0 0.732552 2.438005 2.590791 8 6 0 1.974319 0.833940 1.864315 9 1 0 2.966692 0.621222 1.439553 10 1 0 1.628194 0.122633 2.628147 11 6 0 0.045160 2.320367 0.292109 12 1 0 0.860819 2.230631 -0.441602 13 1 0 -0.317520 3.345028 0.453614 14 6 0 1.065548 -0.317372 0.334647 15 1 0 1.616500 0.277190 -0.410089 16 1 0 1.484928 -1.314364 0.528754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397475 0.000000 3 H 1.101844 2.152060 0.000000 4 H 2.152059 1.101843 2.445339 0.000000 5 C 3.046941 2.711324 3.898244 3.437227 0.000000 6 H 3.877037 3.400260 4.833812 4.158647 1.100217 7 H 3.333969 2.765070 3.996704 3.146755 1.099636 8 C 2.711315 3.046940 3.437229 3.898226 1.382916 9 H 3.400257 3.877049 4.158645 4.833808 2.155003 10 H 2.765054 3.333948 3.146752 3.996657 2.154705 11 C 2.421230 1.381859 3.398026 2.151700 2.119269 12 H 2.761640 2.167784 3.847900 3.111904 2.368746 13 H 3.408512 2.153035 4.283709 2.476318 2.576529 14 C 1.381859 2.421230 2.151703 3.398023 2.898775 15 H 2.167785 2.761638 3.111906 3.847899 2.916800 16 H 2.153036 3.408513 2.476324 4.283707 3.680772 6 7 8 9 10 6 H 0.000000 7 H 1.858205 0.000000 8 C 2.155003 2.154710 0.000000 9 H 2.482840 3.101198 1.100216 0.000000 10 H 3.101199 2.482845 1.099636 1.858204 0.000000 11 C 2.390844 2.402142 2.898785 3.569183 3.576745 12 H 2.315707 3.042180 2.916827 3.250175 3.802088 13 H 2.602266 2.548110 3.680784 4.379183 4.347209 14 C 3.569152 3.576754 2.119261 2.390842 2.402148 15 H 3.250119 3.802074 2.368738 2.315718 3.042187 16 H 4.379148 4.347222 2.576517 2.602244 2.548123 11 12 13 14 15 11 C 0.000000 12 H 1.100765 0.000000 13 H 1.098886 1.852506 0.000000 14 C 2.828546 2.671478 3.916657 0.000000 15 H 2.671473 2.094750 3.728009 1.100765 0.000000 16 H 3.916658 3.728015 4.996439 1.098886 1.852507 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 1.255069 0.698764 0.286638 2 6 0 1.255101 -0.698711 0.286642 3 1 0 1.843083 1.222713 1.057209 4 1 0 1.843118 -1.222626 1.057231 5 6 0 -1.455994 -0.691485 0.252069 6 1 0 -2.000773 -1.241449 -0.529745 7 1 0 -1.300713 -1.241459 1.191546 8 6 0 -1.456016 0.691431 0.252082 9 1 0 -2.000831 1.241391 -0.529709 10 1 0 -1.300744 1.241386 1.191571 11 6 0 0.383753 -1.414268 -0.512272 12 1 0 0.089411 -1.047383 -1.507481 13 1 0 0.272302 -2.498217 -0.370200 14 6 0 0.383688 1.414277 -0.512281 15 1 0 0.089352 1.047367 -1.507483 16 1 0 0.272188 2.498222 -0.370217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763739 3.8583325 2.4541105 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165121 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878541 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891996 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895378 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891997 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169137 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890072 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897616 0.000000 0.000000 0.000000 14 C 0.000000 4.169135 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.897616 Mulliken charges: 1 1 C -0.165122 2 C -0.165121 3 H 0.121459 4 H 0.121459 5 C -0.212139 6 H 0.104621 7 H 0.108004 8 C -0.212138 9 H 0.104622 10 H 0.108003 11 C -0.169137 12 H 0.109928 13 H 0.102384 14 C -0.169135 15 H 0.109928 16 H 0.102384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 2 C -0.043662 5 C 0.000486 8 C 0.000487 11 C 0.043175 14 C 0.043177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= -0.1266 Tot= 0.5605 N-N= 1.421993534778D+02 E-N=-2.403663862720D+02 KE=-2.140087010215D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FTS|RAM1|ZDO|C6H10|JG2011|10-Feb-2014 |0||# opt=(calcfc,tight,ts,noeigen) freq am1 geom=connectivity int=ult rafine scf=conver=9||Title Card Required||0,1|C,-0.2619975972,-0.05905 339,0.6182489091|C,-0.7661312716,1.2441519097,0.5972321822|H,-0.897432 9666,-0.8600753826,1.0289141648|H,-1.77956948,1.4203119296,0.992161413 5|C,1.4754520302,2.1235739823,1.8435071707|H,2.0710347825,2.9365833205 ,1.4021739313|H,0.7325520084,2.4380051555,2.5907906967|C,1.9743188903, 0.8339400174,1.8643154459|H,2.9666916864,0.6212221756,1.4395527395|H,1 .6281938157,0.1226325891,2.6281465799|C,0.0451599313,2.3203673312,0.29 21087407|H,0.8608193354,2.2306308245,-0.4416019754|H,-0.3175204535,3.3 450279664,0.4536141726|C,1.0655476615,-0.3173721435,0.3346474703|H,1.6 165001715,0.2771896295,-0.4100887784|H,1.4849278358,-1.3143642552,0.52 87543068||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116546|RMSD=7.457e- 010|RMSF=1.116e-006|Dipole=0.198302,0.0776304,0.0572291|PG=C01 [X(C6H1 0)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 16:00:26 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,6=9,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2619975972,-0.05905339,0.6182489091 C,0,-0.7661312716,1.2441519097,0.5972321822 H,0,-0.8974329666,-0.8600753826,1.0289141648 H,0,-1.77956948,1.4203119296,0.9921614135 C,0,1.4754520302,2.1235739823,1.8435071707 H,0,2.0710347825,2.9365833205,1.4021739313 H,0,0.7325520084,2.4380051555,2.5907906967 C,0,1.9743188903,0.8339400174,1.8643154459 H,0,2.9666916864,0.6212221756,1.4395527395 H,0,1.6281938157,0.1226325891,2.6281465799 C,0,0.0451599313,2.3203673312,0.2921087407 H,0,0.8608193354,2.2306308245,-0.4416019754 H,0,-0.3175204535,3.3450279664,0.4536141726 C,0,1.0655476615,-0.3173721435,0.3346474703 H,0,1.6165001715,0.2771896295,-0.4100887784 H,0,1.4849278358,-1.3143642552,0.5287543068 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3922 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.1852 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 119.6451 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3922 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.1852 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 119.6449 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.2785 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9912 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.1764 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.009 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 90.8579 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 109.9421 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.9912 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 120.0086 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 109.9419 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.2786 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 90.1767 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 90.8586 calculate D2E/DX2 analytically ! ! A19 A(2,11,5) 99.3389 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 121.2468 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 119.9993 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 88.8698 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 101.6389 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.7424 calculate D2E/DX2 analytically ! ! A25 A(1,14,8) 99.3387 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 121.2469 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 119.9994 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 88.8697 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 101.6385 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7425 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0015 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) 169.8637 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -169.8622 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 59.7638 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) -34.6177 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) 169.0942 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -109.9749 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) 155.6437 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) -0.6445 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,5) -59.7631 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 34.6185 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) -169.0941 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,5) 109.974 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -155.6443 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) 0.6431 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 0.0013 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.5152 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -102.3079 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -154.5134 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0005 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 103.1774 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 102.3104 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -103.1757 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) 0.0011 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,2) 174.0356 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 52.5321 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -62.5138 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,2) -70.6798 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 167.8167 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 52.7708 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,2) 51.836 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -69.6675 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 175.2865 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,1) -51.838 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) 69.6656 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) -175.2884 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,1) -174.0377 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) -52.5342 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) 62.5118 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,1) 70.6776 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -167.8188 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -52.7728 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261998 -0.059053 0.618249 2 6 0 -0.766131 1.244152 0.597232 3 1 0 -0.897433 -0.860075 1.028914 4 1 0 -1.779569 1.420312 0.992161 5 6 0 1.475452 2.123574 1.843507 6 1 0 2.071035 2.936583 1.402174 7 1 0 0.732552 2.438005 2.590791 8 6 0 1.974319 0.833940 1.864315 9 1 0 2.966692 0.621222 1.439553 10 1 0 1.628194 0.122633 2.628147 11 6 0 0.045160 2.320367 0.292109 12 1 0 0.860819 2.230631 -0.441602 13 1 0 -0.317520 3.345028 0.453614 14 6 0 1.065548 -0.317372 0.334647 15 1 0 1.616500 0.277190 -0.410089 16 1 0 1.484928 -1.314364 0.528754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397475 0.000000 3 H 1.101844 2.152060 0.000000 4 H 2.152059 1.101843 2.445339 0.000000 5 C 3.046941 2.711324 3.898244 3.437227 0.000000 6 H 3.877037 3.400260 4.833812 4.158647 1.100217 7 H 3.333969 2.765070 3.996704 3.146755 1.099636 8 C 2.711315 3.046940 3.437229 3.898226 1.382916 9 H 3.400257 3.877049 4.158645 4.833808 2.155003 10 H 2.765054 3.333948 3.146752 3.996657 2.154705 11 C 2.421230 1.381859 3.398026 2.151700 2.119269 12 H 2.761640 2.167784 3.847900 3.111904 2.368746 13 H 3.408512 2.153035 4.283709 2.476318 2.576529 14 C 1.381859 2.421230 2.151703 3.398023 2.898775 15 H 2.167785 2.761638 3.111906 3.847899 2.916800 16 H 2.153036 3.408513 2.476324 4.283707 3.680772 6 7 8 9 10 6 H 0.000000 7 H 1.858205 0.000000 8 C 2.155003 2.154710 0.000000 9 H 2.482840 3.101198 1.100216 0.000000 10 H 3.101199 2.482845 1.099636 1.858204 0.000000 11 C 2.390844 2.402142 2.898785 3.569183 3.576745 12 H 2.315707 3.042180 2.916827 3.250175 3.802088 13 H 2.602266 2.548110 3.680784 4.379183 4.347209 14 C 3.569152 3.576754 2.119261 2.390842 2.402148 15 H 3.250119 3.802074 2.368738 2.315718 3.042187 16 H 4.379148 4.347222 2.576517 2.602244 2.548123 11 12 13 14 15 11 C 0.000000 12 H 1.100765 0.000000 13 H 1.098886 1.852506 0.000000 14 C 2.828546 2.671478 3.916657 0.000000 15 H 2.671473 2.094750 3.728009 1.100765 0.000000 16 H 3.916658 3.728015 4.996439 1.098886 1.852507 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 1.255069 0.698764 0.286638 2 6 0 1.255101 -0.698711 0.286642 3 1 0 1.843083 1.222713 1.057209 4 1 0 1.843118 -1.222626 1.057231 5 6 0 -1.455994 -0.691485 0.252069 6 1 0 -2.000773 -1.241449 -0.529745 7 1 0 -1.300713 -1.241459 1.191546 8 6 0 -1.456016 0.691431 0.252082 9 1 0 -2.000831 1.241391 -0.529709 10 1 0 -1.300744 1.241386 1.191571 11 6 0 0.383753 -1.414268 -0.512272 12 1 0 0.089411 -1.047383 -1.507481 13 1 0 0.272302 -2.498217 -0.370200 14 6 0 0.383688 1.414277 -0.512281 15 1 0 0.089352 1.047367 -1.507483 16 1 0 0.272188 2.498222 -0.370217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763739 3.8583325 2.4541105 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993534778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "E:\CompPHYS\Diels-Alder\Transition state HF 631Gd\JG_TS_dielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654645124 A.U. after 2 cycles NFock= 1 Conv=0.12D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165121 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878541 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891996 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895378 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891997 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169137 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890072 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897616 0.000000 0.000000 0.000000 14 C 0.000000 4.169135 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.897616 Mulliken charges: 1 1 C -0.165122 2 C -0.165121 3 H 0.121459 4 H 0.121459 5 C -0.212139 6 H 0.104621 7 H 0.108004 8 C -0.212138 9 H 0.104622 10 H 0.108003 11 C -0.169137 12 H 0.109928 13 H 0.102384 14 C -0.169135 15 H 0.109928 16 H 0.102384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 2 C -0.043662 5 C 0.000486 8 C 0.000487 11 C 0.043175 14 C 0.043177 APT charges: 1 1 C -0.168940 2 C -0.168939 3 H 0.101527 4 H 0.101526 5 C -0.129076 6 H 0.064623 7 H 0.052432 8 C -0.129075 9 H 0.064625 10 H 0.052431 11 C -0.032818 12 H 0.044898 13 H 0.067332 14 C -0.032817 15 H 0.044898 16 H 0.067333 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067414 2 C -0.067413 5 C -0.012020 8 C -0.012019 11 C 0.079413 14 C 0.079415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= -0.1266 Tot= 0.5605 N-N= 1.421993534778D+02 E-N=-2.403663862723D+02 KE=-2.140087010203D+01 Exact polarizability: 66.763 0.000 74.363 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2322 -1.5627 -0.0798 -0.0032 0.0205 1.8336 Low frequencies --- 2.1979 147.2433 246.6310 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288234 1.4055222 1.2374449 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2322 147.2433 246.6310 Red. masses -- 6.2255 1.9527 4.8563 Frc consts -- 3.3539 0.0249 0.1740 IR Inten -- 5.6240 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 2 6 0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 3 1 0.12 0.05 -0.13 -0.02 -0.08 0.11 -0.22 -0.03 0.09 4 1 0.12 -0.05 -0.13 0.02 -0.08 -0.11 0.22 -0.03 -0.09 5 6 0.29 -0.13 -0.12 0.06 -0.02 0.17 0.03 0.23 0.03 6 1 -0.21 0.06 0.09 0.02 -0.26 0.37 0.14 0.15 0.03 7 1 -0.22 0.06 0.09 0.21 0.23 0.29 0.19 0.27 0.02 8 6 0.29 0.13 -0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 9 1 -0.21 -0.06 0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 10 1 -0.22 -0.06 0.09 -0.21 0.23 -0.29 -0.19 0.27 -0.02 11 6 -0.31 0.09 0.08 -0.05 0.04 -0.06 0.25 -0.16 -0.09 12 1 0.27 -0.08 -0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 13 1 -0.08 0.05 0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 14 6 -0.31 -0.09 0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 15 1 0.27 0.08 -0.16 0.11 0.12 0.02 -0.07 -0.14 0.02 16 1 -0.08 -0.05 0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 4 5 6 A A A Frequencies -- 272.3858 389.5991 422.0991 Red. masses -- 2.8225 2.8255 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 0.03 0.12 2 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 0.03 -0.12 3 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 -0.39 0.00 0.35 4 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 5 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 6 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 7 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 8 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 9 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 10 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 11 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 12 1 -0.12 -0.12 0.14 0.01 0.47 0.02 -0.28 -0.02 0.12 13 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 14 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 15 1 -0.12 0.12 0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 16 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 7 8 9 A A A Frequencies -- 506.0025 629.6245 685.4338 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8482 0.5525 1.2971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 3 1 -0.25 -0.07 0.25 0.24 0.03 0.06 0.03 0.00 0.00 4 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 6 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 7 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 8 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 9 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 10 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 11 6 -0.13 0.00 0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 12 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 13 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 14 6 0.13 0.00 -0.08 0.02 -0.07 0.07 0.00 0.00 0.01 15 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 16 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.4746 816.7540 876.3300 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2697 0.3663 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 2 6 0.05 0.00 -0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 3 1 -0.31 -0.03 0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 4 1 -0.31 0.03 0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 5 6 -0.02 0.00 0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 6 1 0.00 -0.02 0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 7 1 0.01 0.01 0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 8 6 -0.02 0.00 0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 9 1 0.00 0.02 0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 10 1 0.01 -0.01 0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 11 6 0.00 0.03 -0.02 0.02 0.04 -0.03 0.00 0.00 0.00 12 1 0.25 -0.14 -0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 13 1 -0.35 0.11 0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 14 6 0.00 -0.03 -0.02 -0.02 0.04 0.03 0.00 0.00 0.00 15 1 0.25 0.14 -0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 16 1 -0.35 -0.11 0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.1826 923.2263 938.4567 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2581 29.2442 0.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 3 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 6 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 7 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 8 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 9 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 10 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 11 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 12 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 13 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 14 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 15 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 16 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 16 17 18 A A A Frequencies -- 984.3579 992.5070 1046.3878 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6404 2.4794 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 3 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 4 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 6 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 7 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 8 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 9 1 0.01 0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 10 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 11 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 12 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 13 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 14 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 15 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 16 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5030 1100.6178 1101.1070 Red. masses -- 1.5752 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2556 0.0444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 2 6 -0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 3 1 0.01 0.21 -0.02 -0.01 -0.05 0.01 0.00 0.14 -0.04 4 1 -0.01 0.21 0.02 -0.01 0.05 0.01 0.00 0.14 0.04 5 6 -0.04 0.01 0.01 -0.04 0.00 0.02 0.08 -0.01 -0.02 6 1 0.12 -0.04 -0.06 0.31 -0.09 -0.15 -0.28 0.10 0.13 7 1 0.20 -0.01 -0.04 0.35 -0.11 -0.11 -0.30 0.04 0.07 8 6 0.04 0.01 -0.01 -0.04 0.00 0.02 -0.08 -0.01 0.02 9 1 -0.12 -0.04 0.06 0.31 0.09 -0.15 0.28 0.10 -0.13 10 1 -0.20 -0.01 0.04 0.35 0.11 -0.11 0.30 0.04 -0.07 11 6 -0.04 -0.09 0.05 -0.06 0.02 0.04 0.05 -0.06 -0.02 12 1 0.37 0.22 0.02 0.34 -0.05 -0.10 -0.24 0.19 0.15 13 1 -0.21 -0.11 -0.36 0.27 -0.04 -0.12 -0.38 0.00 -0.01 14 6 0.04 -0.09 -0.05 -0.06 -0.02 0.04 -0.05 -0.06 0.02 15 1 -0.37 0.22 -0.02 0.34 0.05 -0.10 0.24 0.19 -0.15 16 1 0.21 -0.11 0.36 0.26 0.04 -0.12 0.38 0.00 0.01 22 23 24 A A A Frequencies -- 1170.6374 1208.3225 1268.0175 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2401 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 3 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 4 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 7 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 8 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.13 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 10 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 11 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 12 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 13 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 14 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 15 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.6899 1370.8545 1393.0716 Red. masses -- 1.1965 1.2487 1.1026 Frc consts -- 1.2919 1.3826 1.2607 IR Inten -- 0.0219 0.4079 0.7290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 2 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 3 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 4 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 5 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 6 1 -0.08 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 7 1 0.07 0.39 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 8 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 9 1 -0.08 -0.39 -0.16 -0.02 0.25 0.17 0.02 0.17 0.12 10 1 0.07 -0.39 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 11 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 12 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 13 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.03 0.40 14 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 15 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 16 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6014 1484.0908 1540.6041 Red. masses -- 1.1157 1.8384 3.7962 Frc consts -- 1.2803 2.3856 5.3086 IR Inten -- 0.2954 0.9727 3.6781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 2 6 0.01 0.01 0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 3 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 4 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 5 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 6 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 7 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 8 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 9 1 0.03 0.36 0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 10 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 11 6 0.01 0.01 0.01 0.08 0.08 0.11 -0.06 0.04 0.01 12 1 -0.08 -0.17 -0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 13 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 14 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 15 1 0.08 -0.17 0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 16 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 31 32 33 A A A Frequencies -- 1689.7272 1720.4464 3144.6640 Red. masses -- 6.6524 8.8678 1.0978 Frc consts -- 11.1908 15.4649 6.3963 IR Inten -- 3.8894 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 3 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 5 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 6 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 7 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 8 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 9 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.34 10 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 11 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 12 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 13 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 14 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 15 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.17 16 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 34 35 36 A A A Frequencies -- 3149.1886 3150.6574 3174.2040 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0276 0.7803 7.6395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 3 1 0.14 0.13 0.18 0.19 0.17 0.24 0.04 0.03 0.05 4 1 0.14 -0.13 0.18 -0.19 0.17 -0.24 0.03 -0.03 0.04 5 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 6 1 0.02 0.03 0.04 0.08 0.09 0.11 -0.28 -0.30 -0.40 7 1 0.00 -0.02 0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 8 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 9 1 0.02 -0.03 0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 10 1 0.00 0.02 0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 11 6 0.01 -0.04 0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 12 1 -0.16 0.18 -0.52 0.14 -0.16 0.45 0.00 0.00 -0.01 13 1 0.04 0.30 -0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 14 6 0.01 0.04 0.04 0.01 0.03 0.04 0.00 0.00 0.00 15 1 -0.16 -0.18 -0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 16 1 0.04 -0.30 -0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 37 38 39 A A A Frequencies -- 3174.5889 3183.4543 3187.2261 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3759 42.2132 18.2833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 3 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 6 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 7 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 9 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 10 1 0.00 0.01 0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 11 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 12 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 13 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 14 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 15 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 16 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 40 41 42 A A A Frequencies -- 3195.9026 3197.8642 3198.5591 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1591 4.4164 40.7382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 4 1 -0.01 0.01 -0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 5 6 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 6 1 0.14 0.14 0.21 0.04 0.04 0.06 -0.18 -0.18 -0.27 7 1 -0.05 0.16 -0.29 -0.01 0.03 -0.05 0.06 -0.19 0.34 8 6 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 9 1 -0.14 0.14 -0.21 0.04 -0.04 0.06 0.18 -0.18 0.27 10 1 0.05 0.16 0.29 -0.01 -0.03 -0.05 -0.06 -0.19 -0.34 11 6 0.01 0.03 0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 12 1 -0.07 0.11 -0.25 0.08 -0.12 0.29 -0.06 0.09 -0.21 13 1 -0.05 -0.46 0.07 0.06 0.61 -0.09 -0.04 -0.37 0.05 14 6 -0.01 0.03 -0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 15 1 0.07 0.11 0.25 0.08 0.12 0.29 0.06 0.09 0.21 16 1 0.05 -0.46 -0.07 0.06 -0.61 -0.09 0.04 -0.37 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38277 467.75160 735.39525 X 0.99964 -0.00001 0.02693 Y 0.00001 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37637 3.85833 2.45411 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.1 (Joules/Mol) 88.86832 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.90 560.55 607.31 (Kelvin) 728.02 905.89 986.19 1049.55 1175.13 1260.84 1318.18 1328.32 1350.23 1416.27 1427.99 1505.52 1566.11 1583.54 1584.25 1684.28 1738.50 1824.39 1947.66 1972.35 2004.32 2007.96 2135.27 2216.58 2431.14 2475.34 4524.46 4530.97 4533.09 4566.97 4567.52 4580.27 4585.70 4598.19 4601.01 4602.01 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207922D-51 -51.682100 -119.002433 Total V=0 0.287578D+14 13.458755 30.989929 Vib (Bot) 0.527640D-64 -64.277662 -148.004787 Vib (Bot) 1 0.137819D+01 0.139308 0.320769 Vib (Bot) 2 0.792607D+00 -0.100942 -0.232428 Vib (Bot) 3 0.708648D+00 -0.149569 -0.344396 Vib (Bot) 4 0.460942D+00 -0.336354 -0.774483 Vib (Bot) 5 0.415323D+00 -0.381614 -0.878699 Vib (Bot) 6 0.323073D+00 -0.490700 -1.129878 Vib (V=0) 0.729782D+01 0.863193 1.987575 Vib (V=0) 1 0.196608D+01 0.293602 0.676044 Vib (V=0) 2 0.143714D+01 0.157498 0.362653 Vib (V=0) 3 0.136728D+01 0.135859 0.312826 Vib (V=0) 4 0.118005D+01 0.071900 0.165557 Vib (V=0) 5 0.114999D+01 0.060696 0.139757 Vib (V=0) 6 0.109529D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129765 11.811720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001907 -0.000002921 -0.000000917 2 6 -0.000002103 0.000000838 0.000001393 3 1 0.000001258 0.000000139 0.000000321 4 1 -0.000000087 0.000000554 -0.000000338 5 6 0.000000297 -0.000001525 -0.000000047 6 1 0.000000346 -0.000000102 -0.000000246 7 1 -0.000000132 -0.000000281 0.000000019 8 6 -0.000001441 0.000002573 0.000001062 9 1 0.000000497 0.000000019 -0.000000984 10 1 -0.000000169 -0.000000600 0.000000325 11 6 0.000002579 0.000000348 -0.000001429 12 1 0.000000499 -0.000001613 0.000000012 13 1 -0.000000356 0.000000047 0.000000885 14 6 0.000002152 0.000001665 -0.000000204 15 1 -0.000000924 0.000001299 -0.000000333 16 1 -0.000000509 -0.000000438 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002921 RMS 0.000001116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002851 RMS 0.000000725 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09594 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10013 0.11567 Eigenvalues --- 0.11661 0.13405 0.15901 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46856 0.60910 Eigenvalues --- 0.61216 0.72709 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 R8 1 0.57800 0.57799 -0.17505 0.17504 -0.15642 D6 D12 D9 D15 R1 1 0.15250 -0.15250 0.14058 -0.14058 0.13472 Angle between quadratic step and forces= 61.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 0.00000 0.00000 0.00001 0.00001 2.64085 R2 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61133 0.00000 0.00000 0.00000 0.00000 2.61134 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R8 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R9 4.00484 0.00000 0.00000 -0.00001 -0.00001 4.00483 R10 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R11 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R12 4.00482 0.00000 0.00000 0.00001 0.00001 4.00483 R13 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R15 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.06633 0.00000 0.00000 0.00001 0.00001 2.06635 A2 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A3 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A4 2.06633 0.00000 0.00000 0.00001 0.00001 2.06635 A5 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A8 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A9 1.57388 0.00000 0.00000 0.00000 0.00000 1.57387 A10 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A11 1.58577 0.00000 0.00000 0.00001 0.00001 1.58578 A12 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A13 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A14 2.09455 0.00000 0.00000 0.00001 0.00001 2.09455 A15 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A16 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A17 1.57388 0.00000 0.00000 -0.00001 -0.00001 1.57387 A18 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A19 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A20 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A21 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A22 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A23 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A24 2.00263 0.00000 0.00000 0.00001 0.00001 2.00265 A25 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A26 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A27 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A28 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A29 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A30 2.00263 0.00000 0.00000 0.00001 0.00001 2.00265 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 2.96468 0.00000 0.00000 -0.00002 -0.00002 2.96467 D3 -2.96466 0.00000 0.00000 -0.00001 -0.00001 -2.96467 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04307 0.00000 0.00000 0.00001 0.00001 1.04308 D6 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D7 2.95125 0.00000 0.00000 0.00000 0.00000 2.95126 D8 -1.91942 0.00000 0.00000 0.00002 0.00002 -1.91940 D9 2.71649 0.00000 0.00000 0.00002 0.00002 2.71651 D10 -0.01125 0.00000 0.00000 0.00002 0.00002 -0.01123 D11 -1.04306 0.00000 0.00000 -0.00002 -0.00002 -1.04308 D12 0.60421 0.00000 0.00000 -0.00002 -0.00002 0.60419 D13 -2.95125 0.00000 0.00000 -0.00001 -0.00001 -2.95126 D14 1.91941 0.00000 0.00000 -0.00001 -0.00001 1.91940 D15 -2.71651 0.00000 0.00000 -0.00001 -0.00001 -2.71651 D16 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 2.69680 0.00000 0.00000 -0.00001 -0.00001 2.69679 D19 -1.78561 0.00000 0.00000 -0.00001 -0.00001 -1.78562 D20 -2.69677 0.00000 0.00000 -0.00003 -0.00003 -2.69679 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 1.80078 0.00000 0.00000 -0.00001 -0.00001 1.80077 D23 1.78565 0.00000 0.00000 -0.00003 -0.00003 1.78562 D24 -1.80076 0.00000 0.00000 -0.00002 -0.00002 -1.80077 D25 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 3.03750 0.00000 0.00000 0.00003 0.00003 3.03753 D27 0.91686 0.00000 0.00000 0.00004 0.00004 0.91690 D28 -1.09107 0.00000 0.00000 0.00002 0.00002 -1.09105 D29 -1.23359 0.00000 0.00000 0.00003 0.00003 -1.23356 D30 2.92895 0.00000 0.00000 0.00004 0.00004 2.92900 D31 0.92102 0.00000 0.00000 0.00003 0.00003 0.92105 D32 0.90471 0.00000 0.00000 0.00004 0.00004 0.90475 D33 -1.21593 0.00000 0.00000 0.00004 0.00004 -1.21588 D34 3.05933 0.00000 0.00000 0.00003 0.00003 3.05936 D35 -0.90474 0.00000 0.00000 0.00000 0.00000 -0.90475 D36 1.21589 0.00000 0.00000 -0.00001 -0.00001 1.21588 D37 -3.05936 0.00000 0.00000 0.00000 0.00000 -3.05936 D38 -3.03753 0.00000 0.00000 0.00001 0.00001 -3.03753 D39 -0.91689 0.00000 0.00000 0.00000 0.00000 -0.91690 D40 1.09104 0.00000 0.00000 0.00001 0.00001 1.09105 D41 1.23356 0.00000 0.00000 0.00000 0.00000 1.23356 D42 -2.92899 0.00000 0.00000 0.00000 0.00000 -2.92900 D43 -0.92106 0.00000 0.00000 0.00001 0.00001 -0.92105 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 16:00:28 2014.