Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2015 ****************************************** %chk=L:\GaussView\Diels Alder\dielsalderTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) am1 geom=connectivity integral=grid=ultrafin e ---------------------------------------------------------------------- 1/5=1,10=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=2,35=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=1,10=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=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=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 0.01634 1.59601 -0.71262 H -0.02787 2.50356 -1.27768 C 0.01634 1.59601 0.71262 H -0.02787 2.50356 1.27768 C 0.09055 0.30079 -1.31175 H -0.96825 0.2826 -1.46511 H 0.31202 0.55071 -2.32831 C 0.09055 0.30079 1.31175 H 0.31202 0.55071 2.32831 H -0.96825 0.2826 1.46511 C 0.00491 -1.7142 -0.80295 H -0.86054 -2.1768 -1.22943 H 0.87384 -2.25564 -1.11393 C 0.00491 -1.7142 0.80295 H 0.87384 -2.25564 1.11393 H -0.86054 -2.1768 1.22943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4252 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.429 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.429 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.08 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.08 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.6059 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) 121.8767 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.3332 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.7882 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.8767 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 114.7882 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 123.3332 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 91.3819 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 101.3834 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 140.6558 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 94.1646 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 88.731 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 117.8519 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 101.3834 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 91.3819 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 140.6558 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 94.1646 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 117.8519 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 88.731 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 110.7704 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 112.6854 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 104.1592 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.7978 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 113.4898 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.896 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 104.1592 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 112.6854 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 110.7704 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 106.896 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 113.4898 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 108.7978 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -179.5099 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.5099 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -82.0578 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 12.4709 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -171.7417 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 98.4404 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -167.031 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 8.7564 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 167.031 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -98.4404 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) -8.7564 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -12.4709 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 82.0578 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) 171.7417 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 114.1717 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -123.6833 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) -8.1947 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) 23.5399 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 145.6849 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) -98.8265 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -70.5001 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 51.6449 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) 167.1335 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) 8.1947 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 123.6833 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -114.1717 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -167.1335 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -51.6449 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 70.5001 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 98.8265 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -145.6849 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -23.5399 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -119.4937 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 120.5589 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -120.5589 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 119.9473 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 119.4937 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -119.9473 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 0.016342 1.596006 -0.712619 2 1 0 -0.027867 2.503559 -1.277678 3 6 0 0.016342 1.596006 0.712619 4 1 0 -0.027867 2.503559 1.277678 5 6 0 0.090546 0.300790 -1.311751 6 1 0 -0.968250 0.282602 -1.465112 7 1 0 0.312024 0.550707 -2.328309 8 6 0 0.090546 0.300790 1.311751 9 1 0 0.312024 0.550707 2.328309 10 1 0 -0.968250 0.282602 1.465112 11 6 0 0.004911 -1.714200 -0.802947 12 1 0 -0.860542 -2.176802 -1.229435 13 1 0 0.873841 -2.255636 -1.113926 14 6 0 0.004911 -1.714200 0.802947 15 1 0 0.873841 -2.255636 1.113926 16 1 0 -0.860542 -2.176802 1.229435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.425239 2.187897 0.000000 4 H 2.187897 2.555357 1.070000 0.000000 5 C 1.429003 2.206213 2.404406 3.401670 0.000000 6 H 1.805740 2.419112 2.727080 3.652379 1.070000 7 H 1.946928 2.243431 3.229136 4.114888 1.070000 8 C 2.404406 3.401670 1.429003 2.206213 2.623502 9 H 3.229136 4.114888 1.946928 2.243431 3.655345 10 H 2.727080 3.652379 1.805740 2.419112 2.971927 11 C 3.311458 4.244519 3.640678 4.703145 2.080000 12 H 3.907697 4.754099 4.332964 5.374453 2.655147 13 H 3.966295 4.846631 4.348185 5.402110 2.681044 14 C 3.640678 4.703145 3.311458 4.244519 2.922237 15 H 4.348185 5.402110 3.966295 4.846631 3.610093 16 H 4.332964 5.374453 3.907697 4.754099 3.674324 6 7 8 9 10 6 H 0.000000 7 H 1.567192 0.000000 8 C 2.971927 3.655345 0.000000 9 H 4.012608 4.656617 1.070000 0.000000 10 H 2.930225 4.012608 1.070000 1.567192 0.000000 11 C 2.317914 2.747881 2.922237 3.876711 3.174643 12 H 2.473016 3.165713 3.674324 4.633762 3.649774 13 H 3.155833 3.109006 3.610093 4.476626 4.060467 14 C 3.174643 3.876711 2.080000 2.747881 2.317914 15 H 4.060467 4.476626 2.681044 3.109006 3.155833 16 H 3.649774 4.633762 2.655147 3.165713 2.473016 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.740012 0.000000 14 C 1.605895 2.256897 2.173154 0.000000 15 H 2.173154 2.916443 2.227853 1.070000 0.000000 16 H 2.256897 2.458869 2.916443 1.070000 1.740012 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107602 1.592458 0.712619 2 1 0 -0.115374 2.501055 1.277678 3 6 0 -0.107602 1.592458 -0.712619 4 1 0 -0.115374 2.501055 -1.277678 5 6 0 -0.107602 0.295118 1.311751 6 1 0 0.950501 0.337520 1.465112 7 1 0 -0.343012 0.531958 2.328309 8 6 0 -0.107602 0.295118 -1.311751 9 1 0 -0.343012 0.531958 -2.328309 10 1 0 0.950501 0.337520 -1.465112 11 6 0 0.093144 -1.711675 0.802947 12 1 0 0.983640 -2.124018 1.229435 13 1 0 -0.743395 -2.301924 1.113926 14 6 0 0.093144 -1.711675 -0.802947 15 1 0 -0.743395 -2.301924 -1.113926 16 1 0 0.983640 -2.124018 -1.229435 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1386005 2.9333902 1.9435064 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 138.5828675355 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 4 Cut=1.00D-07 Err=3.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.323931064620 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0153 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=878718. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 24 RMS=1.53D-02 Max=1.20D-01 NDo= 24 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=2.18D-03 Max=2.03D-02 NDo= 27 LinEq1: Iter= 2 NonCon= 24 RMS=4.79D-04 Max=5.43D-03 NDo= 27 LinEq1: Iter= 3 NonCon= 24 RMS=7.97D-05 Max=5.36D-04 NDo= 27 LinEq1: Iter= 4 NonCon= 24 RMS=1.18D-05 Max=8.15D-05 NDo= 27 LinEq1: Iter= 5 NonCon= 24 RMS=1.60D-06 Max=1.10D-05 NDo= 27 LinEq1: Iter= 6 NonCon= 24 RMS=2.32D-07 Max=1.25D-06 NDo= 27 LinEq1: Iter= 7 NonCon= 13 RMS=3.79D-08 Max=2.67D-07 NDo= 27 LinEq1: Iter= 8 NonCon= 0 RMS=5.84D-09 Max=4.14D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.34069 -1.15047 -1.11249 -0.87707 -0.85139 Alpha occ. eigenvalues -- -0.66246 -0.60189 -0.56514 -0.51024 -0.48980 Alpha occ. eigenvalues -- -0.47808 -0.47039 -0.45656 -0.43870 -0.39586 Alpha occ. eigenvalues -- -0.35418 -0.30501 Alpha virt. eigenvalues -- 0.01318 0.03024 0.06388 0.14181 0.15360 Alpha virt. eigenvalues -- 0.16486 0.17123 0.17278 0.17518 0.17749 Alpha virt. eigenvalues -- 0.18356 0.18368 0.18687 0.18810 0.21016 Alpha virt. eigenvalues -- 0.22088 0.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.187226 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859981 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.187226 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859981 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136778 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.956368 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 0.926860 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136778 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.926860 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.956368 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.106088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909493 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 H 0.000000 0.000000 0.000000 0.000000 3 C 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 0.917205 0.000000 0.000000 0.000000 14 C 0.000000 4.106088 0.000000 0.000000 15 H 0.000000 0.000000 0.917205 0.000000 16 H 0.000000 0.000000 0.000000 0.909493 Mulliken charges: 1 1 C -0.187226 2 H 0.140019 3 C -0.187226 4 H 0.140019 5 C -0.136778 6 H 0.043632 7 H 0.073140 8 C -0.136778 9 H 0.073140 10 H 0.043632 11 C -0.106088 12 H 0.090507 13 H 0.082795 14 C -0.106088 15 H 0.082795 16 H 0.090507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047207 3 C -0.047207 5 C -0.020006 8 C -0.020006 11 C 0.067213 14 C 0.067213 APT charges: 1 1 C -0.187226 2 H 0.140019 3 C -0.187226 4 H 0.140019 5 C -0.136778 6 H 0.043632 7 H 0.073140 8 C -0.136778 9 H 0.073140 10 H 0.043632 11 C -0.106088 12 H 0.090507 13 H 0.082795 14 C -0.106088 15 H 0.082795 16 H 0.090507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047207 3 C -0.047207 5 C -0.020006 8 C -0.020006 11 C 0.067213 14 C 0.067213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9345 Y= -1.0130 Z= 0.0000 Tot= 1.3782 N-N= 1.385828675355D+02 E-N=-2.331976343645D+02 KE=-2.119942208605D+01 Symmetry A' KE=-1.270986845553D+01 Symmetry A" KE=-8.489553630515D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 21.652 -7.196 68.588 0.000 0.000 52.161 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.035076225 0.004681504 0.152381317 2 1 -0.000013717 0.011020360 -0.012823025 3 6 0.035076225 0.004681504 -0.152381317 4 1 -0.000013717 0.011020360 0.012823025 5 6 -0.042349599 -0.054442391 -0.031260956 6 1 -0.057041283 -0.029906053 -0.002545988 7 1 0.042856261 -0.024424159 -0.037436003 8 6 -0.042349599 -0.054442391 0.031260956 9 1 0.042856261 -0.024424159 0.037436003 10 1 -0.057041283 -0.029906053 0.002545988 11 6 0.019653267 0.078281126 0.091625128 12 1 -0.023856515 0.010647128 -0.011539521 13 1 0.025675361 0.004142485 -0.015437477 14 6 0.019653267 0.078281125 -0.091625128 15 1 0.025675361 0.004142486 0.015437477 16 1 -0.023856515 0.010647128 0.011539521 ------------------------------------------------------------------- Cartesian Forces: Max 0.152381317 RMS 0.047924347 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090776793 RMS 0.026390740 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 --- -0.02848 -0.00584 -0.00075 0.00009 0.00452 Eigenvalues --- 0.01195 0.01361 0.01776 0.01840 0.02221 Eigenvalues --- 0.02946 0.03684 0.03768 0.04225 0.04331 Eigenvalues --- 0.04797 0.04996 0.05733 0.06227 0.09321 Eigenvalues --- 0.09350 0.10390 0.10764 0.11202 0.11743 Eigenvalues --- 0.12032 0.14497 0.17737 0.22771 0.38522 Eigenvalues --- 0.38542 0.38594 0.38666 0.40227 0.40279 Eigenvalues --- 0.41004 0.41706 0.42217 0.42879 0.50008 Eigenvalues --- 0.56421 0.65568 Eigenvectors required to have negative eigenvalues: R8 R11 A11 A18 D5 1 -0.63247 -0.63247 0.14374 0.14374 0.12275 D15 D8 D12 R14 D43 1 -0.12275 0.10882 -0.10882 0.09980 0.08509 RFO step: Lambda0=9.302695924D-02 Lambda=-1.48955152D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.244 Iteration 1 RMS(Cart)= 0.03298458 RMS(Int)= 0.00260225 Iteration 2 RMS(Cart)= 0.00350004 RMS(Int)= 0.00054328 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00054327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054327 ClnCor: largest displacement from symmetrization is 1.67D-01 for atom 16. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01612 0.00000 0.00861 0.00861 2.03061 R2 2.69331 -0.06942 0.00000 -0.02602 -0.02581 2.66750 R3 2.70042 0.04182 0.00000 -0.00113 -0.00104 2.69939 R4 2.02201 0.01612 0.00000 0.00914 0.00914 2.03115 R5 2.70042 0.04182 0.00000 0.00755 0.00763 2.70805 R6 2.02201 0.05732 0.00000 0.01040 0.01040 2.03241 R7 2.02201 0.03873 0.00000 0.00965 0.00965 2.03166 R8 3.93063 -0.09078 0.00000 0.22386 0.22377 4.15440 R9 2.02201 0.03873 0.00000 0.01321 0.01321 2.03522 R10 2.02201 0.05732 0.00000 0.01963 0.01963 2.04164 R11 3.93063 -0.09078 0.00000 -0.00313 -0.00315 3.92748 R12 2.02201 0.01929 0.00000 0.00684 0.00684 2.02885 R13 2.02201 0.02324 0.00000 0.00846 0.00846 2.03047 R14 3.03470 -0.06355 0.00000 -0.08140 -0.08160 2.95310 R15 2.02201 0.02324 0.00000 0.01157 0.01157 2.03358 R16 2.02201 0.01929 0.00000 0.01022 0.01022 2.03223 A1 2.12715 -0.00601 0.00000 -0.00264 -0.00275 2.12439 A2 2.15257 -0.01632 0.00000 -0.00610 -0.00622 2.14635 A3 2.00343 0.02236 0.00000 0.00876 0.00899 2.01242 A4 2.12715 -0.00601 0.00000 -0.00553 -0.00564 2.12150 A5 2.00343 0.02236 0.00000 0.02490 0.02512 2.02855 A6 2.15257 -0.01632 0.00000 -0.01942 -0.01953 2.13304 A7 1.59491 0.02554 0.00000 0.05794 0.05588 1.65079 A8 1.76947 0.05687 0.00000 0.05416 0.05401 1.82348 A9 2.45491 -0.04563 0.00000 -0.05265 -0.05257 2.40234 A10 1.64348 0.01372 0.00000 0.04445 0.04314 1.68663 A11 1.54865 -0.01956 0.00000 -0.07771 -0.07756 1.47108 A12 2.05690 -0.01240 0.00000 -0.00195 -0.00193 2.05498 A13 1.76947 0.05687 0.00000 0.03496 0.03496 1.80444 A14 1.59491 0.02554 0.00000 0.02695 0.02697 1.62188 A15 2.45491 -0.04563 0.00000 -0.00217 -0.00230 2.45260 A16 1.64348 0.01372 0.00000 0.02481 0.02407 1.66755 A17 2.05690 -0.01240 0.00000 -0.03340 -0.03333 2.02358 A18 1.54865 -0.01956 0.00000 -0.03331 -0.03347 1.51518 A19 1.93331 -0.01727 0.00000 -0.03569 -0.03560 1.89771 A20 1.96673 -0.01542 0.00000 -0.02977 -0.02928 1.93746 A21 1.81792 0.02404 0.00000 -0.01106 -0.01157 1.80635 A22 1.89888 0.01120 0.00000 0.02557 0.02400 1.92288 A23 1.98077 -0.00162 0.00000 0.02285 0.02254 2.00331 A24 1.86569 -0.00079 0.00000 0.02823 0.02779 1.89347 A25 1.81792 0.02404 0.00000 0.03378 0.03341 1.85133 A26 1.96673 -0.01542 0.00000 -0.02828 -0.02892 1.93782 A27 1.93331 -0.01727 0.00000 -0.03582 -0.03581 1.89750 A28 1.86569 -0.00079 0.00000 0.01430 0.01494 1.88063 A29 1.98077 -0.00162 0.00000 0.00522 0.00564 1.98642 A30 1.89888 0.01120 0.00000 0.01211 0.01110 1.90998 D1 0.00000 0.00000 0.00000 0.00041 0.00013 0.00013 D2 -3.13304 -0.00390 0.00000 0.00575 0.00546 -3.12758 D3 3.13304 0.00390 0.00000 0.00226 0.00197 3.13501 D4 0.00000 0.00000 0.00000 0.00760 0.00729 0.00729 D5 -1.43218 -0.00886 0.00000 -0.06296 -0.06464 -1.49682 D6 0.21766 0.01263 0.00000 -0.00359 -0.00277 0.21489 D7 -2.99746 -0.00836 0.00000 -0.01014 -0.00982 -3.00728 D8 1.71811 -0.01289 0.00000 -0.06486 -0.06652 1.65159 D9 -2.91524 0.00860 0.00000 -0.00550 -0.00465 -2.91989 D10 0.15283 -0.01239 0.00000 -0.01204 -0.01170 0.14113 D11 2.91524 -0.00860 0.00000 -0.00302 -0.00344 2.91180 D12 -1.71811 0.01289 0.00000 0.02921 0.02935 -1.68876 D13 -0.15283 0.01239 0.00000 0.00950 0.00939 -0.14344 D14 -0.21766 -0.01263 0.00000 0.00232 0.00184 -0.21582 D15 1.43218 0.00886 0.00000 0.03455 0.03464 1.46681 D16 2.99746 0.00836 0.00000 0.01485 0.01467 3.01213 D17 1.99267 0.01558 0.00000 -0.01219 -0.01179 1.98088 D18 -2.15868 0.00650 0.00000 -0.02632 -0.02565 -2.18433 D19 -0.14302 0.01220 0.00000 -0.01358 -0.01324 -0.15626 D20 0.41085 -0.00124 0.00000 -0.00926 -0.01024 0.40061 D21 2.54268 -0.01033 0.00000 -0.02340 -0.02409 2.51859 D22 -1.72485 -0.00462 0.00000 -0.01065 -0.01168 -1.73653 D23 -1.23046 -0.00624 0.00000 -0.01847 -0.01842 -1.24888 D24 0.90137 -0.01533 0.00000 -0.03261 -0.03228 0.86909 D25 2.91703 -0.00962 0.00000 -0.01986 -0.01986 2.89716 D26 0.14302 -0.01220 0.00000 -0.03513 -0.03523 0.10779 D27 2.15868 -0.00650 0.00000 -0.01202 -0.01252 2.14616 D28 -1.99267 -0.01558 0.00000 -0.04265 -0.04229 -2.03496 D29 -2.91703 0.00962 0.00000 -0.02326 -0.02333 -2.94035 D30 -0.90137 0.01533 0.00000 -0.00015 -0.00062 -0.90199 D31 1.23046 0.00624 0.00000 -0.03077 -0.03039 1.20007 D32 1.72485 0.00462 0.00000 -0.03323 -0.03341 1.69144 D33 -2.54268 0.01033 0.00000 -0.01012 -0.01070 -2.55338 D34 -0.41085 0.00124 0.00000 -0.04074 -0.04047 -0.45132 D35 0.00000 0.00000 0.00000 0.02543 0.02508 0.02508 D36 -2.08556 0.00617 0.00000 0.03453 0.03423 -2.05133 D37 2.10415 -0.00627 0.00000 0.00664 0.00637 2.11052 D38 -2.10415 0.00627 0.00000 0.06368 0.06399 -2.04016 D39 2.09348 0.01244 0.00000 0.07278 0.07314 2.16661 D40 0.00000 0.00000 0.00000 0.04489 0.04528 0.04528 D41 2.08556 -0.00617 0.00000 -0.00099 -0.00153 2.08403 D42 0.00000 0.00000 0.00000 0.00811 0.00762 0.00762 D43 -2.09348 -0.01244 0.00000 -0.01978 -0.02024 -2.11372 Item Value Threshold Converged? Maximum Force 0.090777 0.000450 NO RMS Force 0.026391 0.000300 NO Maximum Displacement 0.101414 0.001800 NO RMS Displacement 0.035015 0.001200 NO Predicted change in Energy=-1.229261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026184 1.629496 -0.709767 2 1 0 -0.009637 2.555649 -1.253480 3 6 0 0.013704 1.596387 0.701371 4 1 0 -0.032292 2.497959 1.284747 5 6 0 0.097918 0.354456 -1.349775 6 1 0 -0.966091 0.261843 -1.476346 7 1 0 0.325825 0.581126 -2.375706 8 6 0 0.083496 0.298577 1.305046 9 1 0 0.299335 0.515198 2.337713 10 1 0 -0.987710 0.239346 1.432516 11 6 0 -0.008082 -1.763155 -0.768811 12 1 0 -0.896816 -2.192491 -1.191281 13 1 0 0.859404 -2.299312 -1.107199 14 6 0 0.017349 -1.714589 0.792940 15 1 0 0.904736 -2.226284 1.122716 16 1 0 -0.845313 -2.160155 1.255314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074555 0.000000 3 C 1.411581 2.177653 0.000000 4 H 2.176174 2.538983 1.074837 0.000000 5 C 1.428455 2.205922 2.399309 3.398862 0.000000 6 H 1.855459 2.495200 2.735591 3.673667 1.075506 7 H 1.991034 2.295794 3.255239 4.147459 1.075108 8 C 2.415388 3.413079 1.433041 2.202522 2.655448 9 H 3.256287 4.141928 1.981961 2.269373 3.696481 10 H 2.747703 3.679193 1.838195 2.456826 2.988809 11 C 3.393337 4.345915 3.667210 4.730198 2.198415 12 H 3.961234 4.830714 4.332064 5.373866 2.738897 13 H 4.035807 4.934296 4.377511 5.434182 2.771495 14 C 3.666212 4.735346 3.312244 4.241450 2.979709 15 H 4.358542 5.417497 3.947694 4.818999 3.663931 16 H 4.356892 5.406590 3.893118 4.728625 3.741583 6 7 8 9 10 6 H 0.000000 7 H 1.606187 0.000000 8 C 2.973066 3.699526 0.000000 9 H 4.026480 4.713955 1.076992 0.000000 10 H 2.909029 4.042863 1.080388 1.597486 0.000000 11 C 2.349256 2.861688 2.925748 3.864697 3.132972 12 H 2.471804 3.254330 3.660339 4.606100 3.578603 13 H 3.166736 3.192294 3.629047 4.483588 4.038163 14 C 3.165927 3.925020 2.078332 2.727231 2.288462 15 H 4.055354 4.522793 2.661316 3.059159 3.123565 16 H 3.652757 4.697925 2.628787 3.104726 2.410245 11 12 13 14 15 11 C 0.000000 12 H 1.073620 0.000000 13 H 1.074478 1.761474 0.000000 14 C 1.562713 2.236341 2.159048 0.000000 15 H 2.150721 2.932800 2.231571 1.076123 0.000000 16 H 2.226129 2.447351 2.916658 1.075409 1.756311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -1.642123 -0.667439 -0.020827 2 1 0 -2.580980 -1.188706 0.017858 3 6 0 -1.575135 0.742517 -0.010851 4 1 0 -2.462349 1.347439 0.036012 5 6 0 -0.382964 -1.337983 -0.094107 6 1 0 -0.291159 -1.464957 0.969924 7 1 0 -0.634670 -2.358559 -0.319770 8 6 0 -0.263363 1.314752 -0.084383 9 1 0 -0.455599 2.351958 -0.301554 10 1 0 -0.198820 1.442559 0.986475 11 6 0 1.748198 -0.807833 0.006487 12 1 0 2.169156 -1.238996 0.895055 13 1 0 2.274241 -1.160445 -0.861526 14 6 0 1.737070 0.754589 -0.021538 15 1 0 2.254649 1.070502 -0.910555 16 1 0 2.195431 1.207581 0.839397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1316538 2.8640802 1.9134317 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 138.1287131609 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.520603 -0.508367 0.490744 -0.479276 Ang=-117.25 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.311671553693 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0147 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 0.030948214 -0.002546053 0.128711080 2 1 0.001056882 0.009285472 -0.011087654 3 6 0.034970634 0.002851089 -0.128329174 4 1 0.000666281 0.008733175 0.011524665 5 6 -0.046548017 -0.043137348 -0.030172079 6 1 -0.045101127 -0.029180523 0.000010089 7 1 0.038991887 -0.022082040 -0.029043770 8 6 -0.048819829 -0.048213219 0.031351711 9 1 0.038554455 -0.022482724 0.029190472 10 1 -0.046025526 -0.026477653 0.000293815 11 6 0.020023779 0.070786916 0.077494693 12 1 -0.020109390 0.011619319 -0.010706547 13 1 0.021276690 0.005197464 -0.015336377 14 6 0.018555181 0.069059978 -0.079146628 15 1 0.021485561 0.005759549 0.014353082 16 1 -0.019925676 0.010826599 0.010892621 ------------------------------------------------------------------- Cartesian Forces: Max 0.128711080 RMS 0.041627570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084885179 RMS 0.023149438 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 --- -0.03022 -0.00450 -0.00076 0.00007 0.00454 Eigenvalues --- 0.01195 0.01368 0.01777 0.01839 0.02220 Eigenvalues --- 0.02945 0.03684 0.03765 0.04221 0.04349 Eigenvalues --- 0.04793 0.05013 0.05731 0.06225 0.09310 Eigenvalues --- 0.09340 0.10395 0.10763 0.11198 0.11692 Eigenvalues --- 0.12011 0.14435 0.17731 0.22865 0.38522 Eigenvalues --- 0.38541 0.38594 0.38666 0.40222 0.40278 Eigenvalues --- 0.40985 0.41706 0.42217 0.42867 0.50061 Eigenvalues --- 0.56406 0.65545 Eigenvectors required to have negative eigenvalues: R11 R8 A11 A18 D5 1 -0.63386 -0.62323 0.15435 0.14539 0.13449 D15 D8 D12 D39 R14 1 -0.12588 0.11844 -0.11028 -0.09206 0.08913 RFO step: Lambda0=8.500218937D-02 Lambda=-1.27958057D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.263 Iteration 1 RMS(Cart)= 0.03362144 RMS(Int)= 0.00243289 Iteration 2 RMS(Cart)= 0.00292341 RMS(Int)= 0.00066750 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00066749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.01358 0.00000 0.00903 0.00903 2.03964 R2 2.66750 -0.05647 0.00000 -0.02254 -0.02236 2.64514 R3 2.69939 0.03310 0.00000 0.00462 0.00471 2.70410 R4 2.03115 0.01355 0.00000 0.00852 0.00852 2.03966 R5 2.70805 0.03288 0.00000 -0.00398 -0.00391 2.70414 R6 2.03241 0.04713 0.00000 0.01757 0.01757 2.04998 R7 2.03166 0.03133 0.00000 0.01160 0.01160 2.04326 R8 4.15440 -0.08451 0.00000 0.00085 0.00081 4.15522 R9 2.03522 0.03119 0.00000 0.00805 0.00805 2.04327 R10 2.04164 0.04712 0.00000 0.00807 0.00807 2.04970 R11 3.92748 -0.08489 0.00000 0.21913 0.21908 4.14655 R12 2.02885 0.01621 0.00000 0.00962 0.00962 2.03847 R13 2.03047 0.01941 0.00000 0.01087 0.01087 2.04134 R14 2.95310 -0.05345 0.00000 -0.08032 -0.08050 2.87260 R15 2.03358 0.01938 0.00000 0.00767 0.00767 2.04125 R16 2.03223 0.01618 0.00000 0.00666 0.00666 2.03889 A1 2.12439 -0.00508 0.00000 -0.00634 -0.00644 2.11796 A2 2.14635 -0.01509 0.00000 -0.01967 -0.01978 2.12657 A3 2.01242 0.02020 0.00000 0.02599 0.02619 2.03861 A4 2.12150 -0.00495 0.00000 -0.00412 -0.00423 2.11728 A5 2.02855 0.02010 0.00000 0.01079 0.01098 2.03953 A6 2.13304 -0.01510 0.00000 -0.00669 -0.00678 2.12626 A7 1.65079 0.02075 0.00000 0.02894 0.02863 1.67942 A8 1.82348 0.04946 0.00000 0.03638 0.03625 1.85973 A9 2.40234 -0.04059 0.00000 -0.00599 -0.00590 2.39643 A10 1.68663 0.01079 0.00000 0.02686 0.02585 1.71247 A11 1.47108 -0.01596 0.00000 -0.03963 -0.03936 1.43173 A12 2.05498 -0.01019 0.00000 -0.03110 -0.03115 2.02382 A13 1.80444 0.04980 0.00000 0.05533 0.05511 1.85955 A14 1.62188 0.02106 0.00000 0.06041 0.05822 1.68010 A15 2.45260 -0.04084 0.00000 -0.05240 -0.05246 2.40015 A16 1.66755 0.01130 0.00000 0.04623 0.04462 1.71217 A17 2.02358 -0.01029 0.00000 -0.00422 -0.00415 2.01943 A18 1.51518 -0.01547 0.00000 -0.07596 -0.07567 1.43951 A19 1.89771 -0.01613 0.00000 -0.03749 -0.03733 1.86038 A20 1.93746 -0.01497 0.00000 -0.03527 -0.03598 1.90147 A21 1.80635 0.02141 0.00000 0.03276 0.03223 1.83858 A22 1.92288 0.00924 0.00000 0.01231 0.01092 1.93380 A23 2.00331 -0.00064 0.00000 0.00852 0.00927 2.01258 A24 1.89347 0.00054 0.00000 0.01750 0.01790 1.91138 A25 1.85133 0.02135 0.00000 -0.00908 -0.00961 1.84173 A26 1.93782 -0.01474 0.00000 -0.03034 -0.02968 1.90813 A27 1.89750 -0.01642 0.00000 -0.04278 -0.04282 1.85468 A28 1.88063 0.00058 0.00000 0.03244 0.03174 1.91237 A29 1.98642 -0.00025 0.00000 0.02317 0.02294 2.00936 A30 1.90998 0.00912 0.00000 0.02452 0.02262 1.93260 D1 0.00013 0.00000 0.00000 0.00390 0.00355 0.00369 D2 -3.12758 -0.00365 0.00000 0.00662 0.00566 -3.12192 D3 3.13501 0.00356 0.00000 0.00048 0.00021 3.13521 D4 0.00729 -0.00008 0.00000 0.00320 0.00232 0.00961 D5 -1.49682 -0.01002 0.00000 -0.03620 -0.03683 -1.53365 D6 0.21489 0.01266 0.00000 0.00387 0.00386 0.21874 D7 -3.00728 -0.00846 0.00000 -0.00895 -0.00961 -3.01689 D8 1.65159 -0.01368 0.00000 -0.03279 -0.03352 1.61807 D9 -2.91989 0.00900 0.00000 0.00728 0.00716 -2.91273 D10 0.14113 -0.01212 0.00000 -0.00554 -0.00630 0.13482 D11 2.91180 -0.00839 0.00000 0.01412 0.01349 2.92528 D12 -1.68876 0.01232 0.00000 0.08092 0.08312 -1.60564 D13 -0.14344 0.01270 0.00000 0.03366 0.03336 -0.11008 D14 -0.21582 -0.01215 0.00000 0.01684 0.01558 -0.20023 D15 1.46681 0.00856 0.00000 0.08364 0.08522 1.55203 D16 3.01213 0.00894 0.00000 0.03638 0.03545 3.04759 D17 1.98088 0.01542 0.00000 -0.00666 -0.00704 1.97384 D18 -2.18433 0.00688 0.00000 -0.03821 -0.03752 -2.22185 D19 -0.15626 0.01236 0.00000 -0.01604 -0.01633 -0.17260 D20 0.40061 -0.00158 0.00000 -0.00680 -0.00729 0.39332 D21 2.51859 -0.01013 0.00000 -0.03835 -0.03777 2.48082 D22 -1.73653 -0.00464 0.00000 -0.01618 -0.01658 -1.75311 D23 -1.24888 -0.00610 0.00000 -0.01843 -0.01915 -1.26803 D24 0.86909 -0.01464 0.00000 -0.04997 -0.04963 0.81947 D25 2.89716 -0.00916 0.00000 -0.02780 -0.02845 2.86872 D26 0.10779 -0.01182 0.00000 -0.05414 -0.05381 0.05398 D27 2.14616 -0.00644 0.00000 -0.03647 -0.03679 2.10937 D28 -2.03496 -0.01487 0.00000 -0.05250 -0.05244 -2.08741 D29 -2.94035 0.00943 0.00000 -0.03441 -0.03422 -2.97457 D30 -0.90199 0.01480 0.00000 -0.01674 -0.01719 -0.91919 D31 1.20007 0.00637 0.00000 -0.03277 -0.03284 1.16723 D32 1.69144 0.00418 0.00000 -0.04917 -0.04793 1.64351 D33 -2.55338 0.00955 0.00000 -0.03149 -0.03091 -2.58429 D34 -0.45132 0.00112 0.00000 -0.04753 -0.04656 -0.49788 D35 0.02508 0.00034 0.00000 0.02701 0.02773 0.05281 D36 -2.05133 0.00601 0.00000 0.05072 0.05161 -1.99972 D37 2.11052 -0.00583 0.00000 -0.01857 -0.01863 2.09188 D38 -2.04016 0.00632 0.00000 0.04682 0.04719 -1.99297 D39 2.16661 0.01199 0.00000 0.07054 0.07108 2.23769 D40 0.04528 0.00015 0.00000 0.00125 0.00083 0.04610 D41 2.08403 -0.00574 0.00000 0.01102 0.01131 2.09535 D42 0.00762 -0.00008 0.00000 0.03474 0.03520 0.04282 D43 -2.11372 -0.01191 0.00000 -0.03455 -0.03505 -2.14877 Item Value Threshold Converged? Maximum Force 0.084885 0.000450 NO RMS Force 0.023149 0.000300 NO Maximum Displacement 0.104524 0.001800 NO RMS Displacement 0.035087 0.001200 NO Predicted change in Energy=-1.093974D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034680 1.627854 -0.698480 2 1 0 0.012185 2.549449 -1.259830 3 6 0 0.014352 1.626979 0.701119 4 1 0 -0.027855 2.548145 1.262059 5 6 0 0.099367 0.352254 -1.343676 6 1 0 -0.971731 0.223755 -1.457837 7 1 0 0.341555 0.543116 -2.380022 8 6 0 0.072504 0.351737 1.347690 9 1 0 0.269826 0.545241 2.393025 10 1 0 -0.999978 0.206211 1.418990 11 6 0 -0.018075 -1.763533 -0.756673 12 1 0 -0.926210 -2.153234 -1.189158 13 1 0 0.845529 -2.283630 -1.144722 14 6 0 0.029998 -1.762677 0.762683 15 1 0 0.937541 -2.244227 1.096254 16 1 0 -0.831679 -2.193391 1.248577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079332 0.000000 3 C 1.399748 2.167090 0.000000 4 H 2.166694 2.522208 1.079343 0.000000 5 C 1.430950 2.200522 2.411086 3.409982 0.000000 6 H 1.887057 2.533013 2.757262 3.700206 1.084803 7 H 2.024453 2.321354 3.282568 4.173890 1.081248 8 C 2.411788 3.410681 1.430971 2.200367 2.691500 9 H 3.284014 4.174515 2.024344 2.319337 3.745561 10 H 2.752321 3.700178 1.887534 2.540532 2.976947 11 C 3.392297 4.342339 3.690770 4.760877 2.198846 12 H 3.932011 4.795916 4.329875 5.377590 2.711671 13 H 4.019492 4.905748 4.403504 5.468221 2.746675 14 C 3.691981 4.762910 3.390251 4.340036 2.985715 15 H 4.362253 5.420955 3.999331 4.891453 3.660261 16 H 4.375331 5.431275 3.951038 4.809208 3.750590 6 7 8 9 10 6 H 0.000000 7 H 1.636196 0.000000 8 C 2.996296 3.742305 0.000000 9 H 4.058812 4.773586 1.081251 0.000000 10 H 2.877020 4.042983 1.084656 1.635875 0.000000 11 C 2.313095 2.843454 2.985115 3.915855 3.094760 12 H 2.392559 3.208690 3.702419 4.641584 3.517792 13 H 3.112468 3.125772 3.708752 4.566135 4.022167 14 C 3.143260 3.910287 2.194262 2.835845 2.316919 15 H 4.032325 4.495440 2.747824 3.147791 3.140508 16 H 3.631375 4.693791 2.702784 3.165940 2.411525 11 12 13 14 15 11 C 0.000000 12 H 1.078712 0.000000 13 H 1.080229 1.777087 0.000000 14 C 1.520116 2.208292 2.138849 0.000000 15 H 2.139535 2.950417 2.243210 1.080183 0.000000 16 H 2.206299 2.439897 2.923876 1.078932 1.776493 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 -1.621815 -0.697219 -0.025300 2 1 0 -2.544261 -1.256930 0.002503 3 6 0 -1.618510 0.702437 -0.009629 4 1 0 -2.538568 1.265073 0.034150 5 6 0 -0.347552 -1.344785 -0.092602 6 1 0 -0.215241 -1.455608 0.978383 7 1 0 -0.541060 -2.381605 -0.330628 8 6 0 -0.342409 1.346650 -0.074691 9 1 0 -0.534892 2.391650 -0.274765 10 1 0 -0.192755 1.421263 0.996997 11 6 0 1.769644 -0.760980 0.014988 12 1 0 2.162010 -1.191108 0.923095 13 1 0 2.285855 -1.152774 -0.849257 14 6 0 1.771162 0.758207 -0.038134 15 1 0 2.249876 1.087948 -0.948573 16 1 0 2.205911 1.246228 0.820309 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1074054 2.8048047 1.8848104 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 137.7034627539 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.000481 -0.000736 -0.011063 Ang= 1.27 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.300572451510 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0142 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 0.028402922 -0.004841977 0.104250810 2 1 0.002417388 0.007342155 -0.009661310 3 6 0.032392286 -0.003979208 -0.102793112 4 1 0.002139187 0.007392501 0.009697424 5 6 -0.051936628 -0.034816445 -0.030021722 6 1 -0.035207250 -0.025433935 0.001458892 7 1 0.034968258 -0.020098783 -0.021155680 8 6 -0.051421597 -0.036020902 0.027910801 9 1 0.034359490 -0.019401458 0.022561481 10 1 -0.034755550 -0.026221157 -0.002993168 11 6 0.021431985 0.058828530 0.064476608 12 1 -0.016462120 0.012255281 -0.009444859 13 1 0.017124976 0.006699647 -0.014629043 14 6 0.015193524 0.059376066 -0.063674249 15 1 0.017718133 0.007362079 0.013448843 16 1 -0.016365004 0.011557605 0.010568283 ------------------------------------------------------------------- Cartesian Forces: Max 0.104250810 RMS 0.035093323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076481976 RMS 0.019868675 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 --- -0.03962 -0.00287 0.00002 0.00040 0.00460 Eigenvalues --- 0.01195 0.01360 0.01779 0.01838 0.02220 Eigenvalues --- 0.02948 0.03682 0.03755 0.04210 0.04365 Eigenvalues --- 0.04784 0.05060 0.05730 0.06227 0.09284 Eigenvalues --- 0.09310 0.10403 0.10759 0.11189 0.11558 Eigenvalues --- 0.11955 0.14349 0.17714 0.22975 0.38521 Eigenvalues --- 0.38540 0.38594 0.38666 0.40212 0.40273 Eigenvalues --- 0.40942 0.41706 0.42217 0.42853 0.50176 Eigenvalues --- 0.56357 0.65508 Eigenvectors required to have negative eigenvalues: R11 R8 A18 D15 A11 1 -0.64986 -0.58224 0.16754 -0.15481 0.15035 D5 D12 D8 D39 D43 1 0.13515 -0.13394 0.11549 -0.10721 0.09349 RFO step: Lambda0=6.710409299D-02 Lambda=-1.11233959D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.03406310 RMS(Int)= 0.00184774 Iteration 2 RMS(Cart)= 0.00204268 RMS(Int)= 0.00074140 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00074140 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03964 0.01124 0.00000 0.00859 0.00859 2.04823 R2 2.64514 -0.04303 0.00000 -0.01522 -0.01500 2.63014 R3 2.70410 0.02408 0.00000 -0.00903 -0.00892 2.69518 R4 2.03966 0.01127 0.00000 0.00913 0.00913 2.04879 R5 2.70414 0.02427 0.00000 -0.00083 -0.00074 2.70341 R6 2.04998 0.03762 0.00000 0.00605 0.00605 2.05603 R7 2.04326 0.02456 0.00000 0.00692 0.00692 2.05018 R8 4.15522 -0.07643 0.00000 0.21210 0.21202 4.36724 R9 2.04327 0.02461 0.00000 0.01021 0.01021 2.05348 R10 2.04970 0.03769 0.00000 0.01476 0.01476 2.06447 R11 4.14655 -0.07648 0.00000 -0.00490 -0.00495 4.14160 R12 2.03847 0.01322 0.00000 0.00576 0.00576 2.04423 R13 2.04134 0.01572 0.00000 0.00649 0.00649 2.04783 R14 2.87260 -0.04230 0.00000 -0.06941 -0.06961 2.80299 R15 2.04125 0.01576 0.00000 0.00955 0.00955 2.05080 R16 2.03889 0.01322 0.00000 0.00889 0.00889 2.04777 A1 2.11796 -0.00418 0.00000 -0.00734 -0.00742 2.11054 A2 2.12657 -0.01348 0.00000 -0.00582 -0.00589 2.12068 A3 2.03861 0.01768 0.00000 0.01313 0.01327 2.05188 A4 2.11728 -0.00427 0.00000 -0.00987 -0.00995 2.10733 A5 2.03953 0.01782 0.00000 0.02864 0.02876 2.06830 A6 2.12626 -0.01350 0.00000 -0.01891 -0.01900 2.10726 A7 1.67942 0.01718 0.00000 0.06220 0.05951 1.73893 A8 1.85973 0.04219 0.00000 0.05557 0.05502 1.91476 A9 2.39643 -0.03526 0.00000 -0.05423 -0.05400 2.34244 A10 1.71247 0.00881 0.00000 0.04866 0.04664 1.75911 A11 1.43173 -0.01254 0.00000 -0.08478 -0.08437 1.34736 A12 2.02382 -0.00845 0.00000 -0.00296 -0.00293 2.02089 A13 1.85955 0.04223 0.00000 0.03818 0.03794 1.89749 A14 1.68010 0.01715 0.00000 0.03678 0.03648 1.71658 A15 2.40015 -0.03554 0.00000 -0.00766 -0.00790 2.39225 A16 1.71217 0.00889 0.00000 0.03088 0.02967 1.74184 A17 2.01943 -0.00836 0.00000 -0.03301 -0.03297 1.98646 A18 1.43951 -0.01270 0.00000 -0.03845 -0.03830 1.40121 A19 1.86038 -0.01450 0.00000 -0.04443 -0.04433 1.81604 A20 1.90147 -0.01503 0.00000 -0.03697 -0.03627 1.86520 A21 1.83858 0.01849 0.00000 -0.01021 -0.01067 1.82791 A22 1.93380 0.00718 0.00000 0.02491 0.02255 1.95635 A23 2.01258 0.00030 0.00000 0.02374 0.02308 2.03566 A24 1.91138 0.00224 0.00000 0.03409 0.03331 1.94469 A25 1.84173 0.01836 0.00000 0.03319 0.03273 1.87446 A26 1.90813 -0.01348 0.00000 -0.03824 -0.03896 1.86917 A27 1.85468 -0.01596 0.00000 -0.04469 -0.04458 1.81009 A28 1.91237 0.00154 0.00000 0.02257 0.02314 1.93552 A29 2.00936 0.00110 0.00000 0.00953 0.01002 2.01938 A30 1.93260 0.00722 0.00000 0.01269 0.01093 1.94353 D1 0.00369 -0.00005 0.00000 0.00034 0.00036 0.00404 D2 -3.12192 -0.00339 0.00000 0.01022 0.01028 -3.11164 D3 3.13521 0.00279 0.00000 -0.00325 -0.00305 3.13217 D4 0.00961 -0.00055 0.00000 0.00663 0.00688 0.01649 D5 -1.53365 -0.00999 0.00000 -0.09531 -0.09731 -1.63096 D6 0.21874 0.01184 0.00000 -0.01467 -0.01330 0.20544 D7 -3.01689 -0.00952 0.00000 -0.03658 -0.03588 -3.05277 D8 1.61807 -0.01290 0.00000 -0.09169 -0.09388 1.52419 D9 -2.91273 0.00892 0.00000 -0.01105 -0.00987 -2.92260 D10 0.13482 -0.01244 0.00000 -0.03296 -0.03244 0.10238 D11 2.92528 -0.00846 0.00000 -0.00698 -0.00762 2.91767 D12 -1.60564 0.01346 0.00000 0.04383 0.04443 -1.56121 D13 -0.11008 0.01230 0.00000 0.02665 0.02691 -0.08317 D14 -0.20023 -0.01191 0.00000 0.00286 0.00222 -0.19801 D15 1.55203 0.01001 0.00000 0.05367 0.05426 1.60629 D16 3.04759 0.00885 0.00000 0.03649 0.03675 3.08433 D17 1.97384 0.01503 0.00000 0.01001 0.01021 1.98404 D18 -2.22185 0.00729 0.00000 -0.00538 -0.00471 -2.22656 D19 -0.17260 0.01236 0.00000 0.01090 0.01107 -0.16153 D20 0.39332 -0.00139 0.00000 0.00270 0.00157 0.39489 D21 2.48082 -0.00913 0.00000 -0.01269 -0.01335 2.46747 D22 -1.75311 -0.00406 0.00000 0.00359 0.00243 -1.75068 D23 -1.26803 -0.00608 0.00000 -0.01154 -0.01147 -1.27950 D24 0.81947 -0.01382 0.00000 -0.02694 -0.02639 0.79308 D25 2.86872 -0.00875 0.00000 -0.01066 -0.01061 2.85811 D26 0.05398 -0.01140 0.00000 -0.04769 -0.04762 0.00636 D27 2.10937 -0.00635 0.00000 -0.02231 -0.02305 2.08632 D28 -2.08741 -0.01406 0.00000 -0.05308 -0.05254 -2.13994 D29 -2.97457 0.00883 0.00000 -0.01498 -0.01491 -2.98948 D30 -0.91919 0.01388 0.00000 0.01040 0.00966 -0.90953 D31 1.16723 0.00617 0.00000 -0.02037 -0.01983 1.14740 D32 1.64351 0.00419 0.00000 -0.03412 -0.03403 1.60948 D33 -2.58429 0.00924 0.00000 -0.00875 -0.00945 -2.59375 D34 -0.49788 0.00153 0.00000 -0.03951 -0.03894 -0.53682 D35 0.05281 0.00155 0.00000 0.02039 0.01988 0.07270 D36 -1.99972 0.00656 0.00000 0.03584 0.03553 -1.96419 D37 2.09188 -0.00530 0.00000 -0.00739 -0.00780 2.08408 D38 -1.99297 0.00686 0.00000 0.06908 0.06943 -1.92354 D39 2.23769 0.01187 0.00000 0.08453 0.08508 2.32277 D40 0.04610 0.00001 0.00000 0.04130 0.04174 0.08785 D41 2.09535 -0.00496 0.00000 -0.01162 -0.01238 2.08296 D42 0.04282 0.00005 0.00000 0.00382 0.00326 0.04608 D43 -2.14877 -0.01181 0.00000 -0.03940 -0.04007 -2.18884 Item Value Threshold Converged? Maximum Force 0.076482 0.000450 NO RMS Force 0.019869 0.000300 NO Maximum Displacement 0.097703 0.001800 NO RMS Displacement 0.034806 0.001200 NO Predicted change in Energy=-1.181976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045316 1.652101 -0.699396 2 1 0 0.043817 2.594394 -1.235004 3 6 0 0.014057 1.620005 0.691691 4 1 0 -0.016197 2.538650 1.266678 5 6 0 0.096209 0.403810 -1.387368 6 1 0 -0.968419 0.190308 -1.456183 7 1 0 0.337694 0.571234 -2.431724 8 6 0 0.055297 0.348678 1.346357 9 1 0 0.252242 0.506898 2.403236 10 1 0 -1.019163 0.154839 1.384407 11 6 0 -0.026518 -1.807088 -0.725712 12 1 0 -0.952448 -2.160083 -1.159597 13 1 0 0.837466 -2.309195 -1.144932 14 6 0 0.039004 -1.761732 0.755424 15 1 0 0.963667 -2.201036 1.115624 16 1 0 -0.820014 -2.167733 1.276496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083879 0.000000 3 C 1.391808 2.159276 0.000000 4 H 2.157592 2.503023 1.084174 0.000000 5 C 1.426228 2.196501 2.410055 3.407952 0.000000 6 H 1.933190 2.617856 2.760915 3.719598 1.088004 7 H 2.062697 2.368899 3.310647 4.204063 1.084908 8 C 2.425720 3.421520 1.430581 2.192587 2.734587 9 H 3.313704 4.199746 2.055511 2.343467 3.795214 10 H 2.777975 3.733989 1.922007 2.588891 2.998129 11 C 3.460035 4.431407 3.708861 4.780708 2.311043 12 H 3.967375 4.858321 4.318619 5.370426 2.779409 13 H 4.064219 4.968217 4.414726 5.481442 2.822877 14 C 3.710902 4.789327 3.382430 4.331017 3.047031 15 H 4.357102 5.419200 3.960030 4.842270 3.715195 16 H 4.386807 5.452677 3.922325 4.774543 3.814245 6 7 8 9 10 6 H 0.000000 7 H 1.674132 0.000000 8 C 2.987860 3.795151 0.000000 9 H 4.060216 4.836143 1.086652 0.000000 10 H 2.841265 4.071523 1.092468 1.666862 0.000000 11 C 2.326017 2.949498 2.991236 3.901609 3.047475 12 H 2.369084 3.277631 3.686358 4.610623 3.440243 13 H 3.099293 3.194131 3.725936 4.567534 3.989498 14 C 3.117140 3.961042 2.191642 2.812016 2.277845 15 H 4.008201 4.545437 2.716508 3.081717 3.090956 16 H 3.612466 4.753222 2.665215 3.094015 2.333590 11 12 13 14 15 11 C 0.000000 12 H 1.081761 0.000000 13 H 1.083663 1.796174 0.000000 14 C 1.483278 2.192935 2.132747 0.000000 15 H 2.127483 2.974862 2.266658 1.085235 0.000000 16 H 2.183698 2.439701 2.937782 1.083635 1.791231 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 -1.659600 -0.655817 -0.030985 2 1 0 -2.615087 -1.167409 -0.020487 3 6 0 -1.592185 0.734164 -0.007767 4 1 0 -2.495801 1.332355 0.025078 5 6 0 -0.429436 -1.375402 -0.085926 6 1 0 -0.210836 -1.443769 0.977696 7 1 0 -0.624741 -2.416496 -0.320457 8 6 0 -0.305025 1.356237 -0.060766 9 1 0 -0.437782 2.415685 -0.262652 10 1 0 -0.103319 1.395251 1.012211 11 6 0 1.798215 -0.769205 0.019033 12 1 0 2.146142 -1.206805 0.945133 13 1 0 2.283959 -1.205708 -0.845746 14 6 0 1.789850 0.712224 -0.054542 15 1 0 2.232101 1.056136 -0.983990 16 1 0 2.214446 1.227554 0.798932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0674259 2.7582015 1.8593040 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 137.3501612877 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000826 -0.001267 0.011598 Ang= 1.34 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.288185123794 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0136 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 0.023665893 -0.011896650 0.077393564 2 1 0.004924291 0.006196652 -0.007602759 3 6 0.029477999 -0.007676956 -0.076187303 4 1 0.004381836 0.005912482 0.008029383 5 6 -0.052841285 -0.018320863 -0.026478146 6 1 -0.024726315 -0.025582197 0.004643065 7 1 0.030532090 -0.016506487 -0.015240683 8 6 -0.054899000 -0.022871135 0.025524452 9 1 0.030015710 -0.016486977 0.016065662 10 1 -0.025288725 -0.023124386 -0.005069380 11 6 0.018919108 0.044951678 0.055107901 12 1 -0.013116656 0.012798299 -0.008690390 13 1 0.013672056 0.008460999 -0.013762014 14 6 0.014371364 0.042888572 -0.055111325 15 1 0.014052325 0.009004636 0.011858177 16 1 -0.013140692 0.012252332 0.009519795 ------------------------------------------------------------------- Cartesian Forces: Max 0.077393564 RMS 0.028586856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064149549 RMS 0.016445614 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06431 -0.00103 -0.00006 0.00248 0.00459 Eigenvalues --- 0.01193 0.01441 0.01781 0.01835 0.02219 Eigenvalues --- 0.02968 0.03679 0.03753 0.04184 0.04356 Eigenvalues --- 0.04763 0.05184 0.05727 0.06218 0.09200 Eigenvalues --- 0.09262 0.10397 0.10750 0.11148 0.11390 Eigenvalues --- 0.11829 0.14358 0.17678 0.22934 0.38520 Eigenvalues --- 0.38539 0.38594 0.38666 0.40181 0.40262 Eigenvalues --- 0.40851 0.41705 0.42217 0.42854 0.50201 Eigenvalues --- 0.56256 0.65455 Eigenvectors required to have negative eigenvalues: R8 R11 A11 D5 A18 1 0.62029 0.57948 -0.18589 -0.17617 -0.15424 D8 D15 D12 D39 A7 1 -0.15111 0.14942 0.12236 0.12188 0.10473 RFO step: Lambda0=3.719233259D-02 Lambda=-9.60642052D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.04134398 RMS(Int)= 0.00231507 Iteration 2 RMS(Cart)= 0.00168897 RMS(Int)= 0.00108517 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00108517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04823 0.00914 0.00000 0.00995 0.00995 2.05818 R2 2.63014 -0.02963 0.00000 -0.00598 -0.00582 2.62431 R3 2.69518 0.01417 0.00000 -0.00995 -0.00977 2.68541 R4 2.04879 0.00915 0.00000 0.00942 0.00942 2.05822 R5 2.70341 0.01430 0.00000 -0.01870 -0.01873 2.68468 R6 2.05603 0.02892 0.00000 0.01496 0.01496 2.07099 R7 2.05018 0.01892 0.00000 0.01077 0.01077 2.06095 R8 4.36724 -0.06415 0.00000 -0.05587 -0.05580 4.31143 R9 2.05348 0.01866 0.00000 0.00677 0.00677 2.06025 R10 2.06447 0.02880 0.00000 0.00520 0.00520 2.06967 R11 4.14160 -0.06346 0.00000 0.18254 0.18238 4.32398 R12 2.04423 0.01054 0.00000 0.00951 0.00951 2.05374 R13 2.04783 0.01230 0.00000 0.00964 0.00964 2.05746 R14 2.80299 -0.03585 0.00000 -0.07313 -0.07327 2.72972 R15 2.05080 0.01226 0.00000 0.00626 0.00626 2.05706 R16 2.04777 0.01040 0.00000 0.00594 0.00594 2.05371 A1 2.11054 -0.00359 0.00000 -0.01438 -0.01432 2.09622 A2 2.12068 -0.01130 0.00000 -0.01796 -0.01797 2.10272 A3 2.05188 0.01492 0.00000 0.03218 0.03206 2.08394 A4 2.10733 -0.00347 0.00000 -0.01196 -0.01184 2.09548 A5 2.06830 0.01474 0.00000 0.01466 0.01438 2.08268 A6 2.10726 -0.01121 0.00000 -0.00291 -0.00275 2.10452 A7 1.73893 0.01459 0.00000 0.04407 0.04340 1.78233 A8 1.91476 0.03387 0.00000 0.03925 0.03850 1.95325 A9 2.34244 -0.02923 0.00000 -0.01175 -0.01196 2.33047 A10 1.75911 0.00707 0.00000 0.03244 0.03082 1.78993 A11 1.34736 -0.01124 0.00000 -0.03702 -0.03613 1.31123 A12 2.02089 -0.00652 0.00000 -0.03221 -0.03249 1.98840 A13 1.89749 0.03448 0.00000 0.06019 0.05912 1.95661 A14 1.71658 0.01420 0.00000 0.07014 0.06691 1.78349 A15 2.39225 -0.02986 0.00000 -0.06188 -0.06199 2.33026 A16 1.74184 0.00732 0.00000 0.05140 0.04861 1.79045 A17 1.98646 -0.00678 0.00000 -0.00350 -0.00346 1.98300 A18 1.40121 -0.00992 0.00000 -0.08108 -0.08003 1.32118 A19 1.81604 -0.01334 0.00000 -0.04689 -0.04651 1.76953 A20 1.86520 -0.01435 0.00000 -0.05392 -0.05490 1.81030 A21 1.82791 0.01565 0.00000 0.04104 0.04032 1.86823 A22 1.95635 0.00537 0.00000 0.01195 0.00935 1.96570 A23 2.03566 0.00099 0.00000 0.00969 0.01045 2.04611 A24 1.94469 0.00325 0.00000 0.02664 0.02728 1.97197 A25 1.87446 0.01509 0.00000 -0.00957 -0.01029 1.86417 A26 1.86917 -0.01282 0.00000 -0.03994 -0.03873 1.83044 A27 1.81009 -0.01471 0.00000 -0.05512 -0.05511 1.75498 A28 1.93552 0.00279 0.00000 0.03857 0.03735 1.97287 A29 2.01938 0.00220 0.00000 0.02668 0.02591 2.04529 A30 1.94353 0.00531 0.00000 0.02461 0.02147 1.96500 D1 0.00404 -0.00008 0.00000 0.00069 0.00006 0.00410 D2 -3.11164 -0.00256 0.00000 0.00957 0.00814 -3.10350 D3 3.13217 0.00195 0.00000 -0.01228 -0.01298 3.11918 D4 0.01649 -0.00053 0.00000 -0.00340 -0.00491 0.01158 D5 -1.63096 -0.01216 0.00000 -0.06483 -0.06613 -1.69709 D6 0.20544 0.01094 0.00000 -0.00014 0.00037 0.20581 D7 -3.05277 -0.00971 0.00000 -0.05511 -0.05637 -3.10914 D8 1.52419 -0.01427 0.00000 -0.05182 -0.05307 1.47111 D9 -2.92260 0.00883 0.00000 0.01288 0.01343 -2.90917 D10 0.10238 -0.01182 0.00000 -0.04209 -0.04331 0.05907 D11 2.91767 -0.00806 0.00000 0.01997 0.01850 2.93617 D12 -1.56121 0.01328 0.00000 0.11634 0.11951 -1.44170 D13 -0.08317 0.01243 0.00000 0.06906 0.06832 -0.01485 D14 -0.19801 -0.01066 0.00000 0.02899 0.02676 -0.17125 D15 1.60629 0.01068 0.00000 0.12536 0.12777 1.73407 D16 3.08433 0.00983 0.00000 0.07808 0.07658 -3.12228 D17 1.98404 0.01411 0.00000 0.03419 0.03346 2.01750 D18 -2.22656 0.00730 0.00000 0.00078 0.00197 -2.22459 D19 -0.16153 0.01199 0.00000 0.02625 0.02590 -0.13563 D20 0.39489 -0.00170 0.00000 0.00542 0.00442 0.39931 D21 2.46747 -0.00851 0.00000 -0.02799 -0.02707 2.44040 D22 -1.75068 -0.00382 0.00000 -0.00252 -0.00315 -1.75382 D23 -1.27950 -0.00562 0.00000 -0.01969 -0.02057 -1.30007 D24 0.79308 -0.01243 0.00000 -0.05310 -0.05206 0.74102 D25 2.85811 -0.00774 0.00000 -0.02763 -0.02813 2.82998 D26 0.00636 -0.01087 0.00000 -0.07496 -0.07437 -0.06801 D27 2.08632 -0.00644 0.00000 -0.05594 -0.05621 2.03011 D28 -2.13994 -0.01305 0.00000 -0.07182 -0.07140 -2.21135 D29 -2.98948 0.00820 0.00000 -0.02732 -0.02739 -3.01688 D30 -0.90953 0.01263 0.00000 -0.00830 -0.00923 -0.91876 D31 1.14740 0.00602 0.00000 -0.02418 -0.02443 1.12297 D32 1.60948 0.00354 0.00000 -0.04984 -0.04832 1.56116 D33 -2.59375 0.00797 0.00000 -0.03083 -0.03016 -2.62391 D34 -0.53682 0.00136 0.00000 -0.04670 -0.04535 -0.58218 D35 0.07270 0.00138 0.00000 0.01904 0.02019 0.09288 D36 -1.96419 0.00642 0.00000 0.05163 0.05293 -1.91125 D37 2.08408 -0.00547 0.00000 -0.04103 -0.04114 2.04295 D38 -1.92354 0.00681 0.00000 0.04431 0.04499 -1.87854 D39 2.32277 0.01186 0.00000 0.07691 0.07774 2.40051 D40 0.08785 -0.00003 0.00000 -0.01575 -0.01633 0.07152 D41 2.08296 -0.00522 0.00000 -0.00878 -0.00827 2.07469 D42 0.04608 -0.00017 0.00000 0.02382 0.02448 0.07056 D43 -2.18884 -0.01207 0.00000 -0.06884 -0.06959 -2.25843 Item Value Threshold Converged? Maximum Force 0.064150 0.000450 NO RMS Force 0.016446 0.000300 NO Maximum Displacement 0.118947 0.001800 NO RMS Displacement 0.041463 0.001200 NO Predicted change in Energy=-2.124091D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053571 1.629171 -0.690805 2 1 0 0.087155 2.570194 -1.238144 3 6 0 0.021096 1.631650 0.697539 4 1 0 0.025290 2.575119 1.241710 5 6 0 0.075354 0.389906 -1.385899 6 1 0 -0.988931 0.132301 -1.430402 7 1 0 0.332511 0.517825 -2.438007 8 6 0 0.024633 0.394476 1.395892 9 1 0 0.203705 0.526339 2.463208 10 1 0 -1.032107 0.108405 1.364766 11 6 0 -0.028246 -1.788871 -0.716946 12 1 0 -0.966286 -2.106388 -1.164584 13 1 0 0.838338 -2.246251 -1.191541 14 6 0 0.050743 -1.793077 0.725391 15 1 0 0.993418 -2.188736 1.099232 16 1 0 -0.808235 -2.178012 1.268589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089144 0.000000 3 C 1.388726 2.152231 0.000000 4 H 2.151797 2.480630 1.089161 0.000000 5 C 1.421058 2.185321 2.426023 3.417892 0.000000 6 H 1.968358 2.671750 2.792193 3.759812 1.095922 7 H 2.089404 2.389998 3.342041 4.226956 1.090607 8 C 2.424791 3.416988 1.420672 2.186087 2.782257 9 H 3.344634 4.229768 2.091087 2.391942 3.853662 10 H 2.777912 3.753438 1.968427 2.686616 2.978569 11 C 3.419120 4.391630 3.701779 4.783681 2.281513 12 H 3.901151 4.794327 4.291312 5.356303 2.713942 13 H 3.985661 4.874894 4.390288 5.461443 2.751226 14 C 3.703701 4.784865 3.424969 4.398678 3.037032 15 H 4.320180 5.378853 3.962590 4.863320 3.697041 16 H 4.367674 5.443427 3.940484 4.825737 3.797531 6 7 8 9 10 6 H 0.000000 7 H 1.705903 0.000000 8 C 3.013966 3.848219 0.000000 9 H 4.091192 4.902914 1.090237 0.000000 10 H 2.795604 4.060898 1.095220 1.705425 0.000000 11 C 2.263368 2.900524 3.038731 3.940479 2.990137 12 H 2.254529 3.192958 3.713796 4.632603 3.362626 13 H 3.008900 3.074029 3.785547 4.631113 3.946857 14 C 3.071717 3.927690 2.288153 2.902258 2.279693 15 H 3.964337 4.502703 2.774804 3.139381 3.074105 16 H 3.557352 4.723102 2.706948 3.124844 2.299364 11 12 13 14 15 11 C 0.000000 12 H 1.086792 0.000000 13 H 1.088763 1.810237 0.000000 14 C 1.444504 2.168990 2.121391 0.000000 15 H 2.121837 2.995344 2.296737 1.088549 0.000000 16 H 2.168447 2.439353 2.961097 1.086776 1.809626 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 -1.619014 -0.693594 -0.038554 2 1 0 -2.560358 -1.240966 -0.060680 3 6 0 -1.621023 0.694952 -0.016232 4 1 0 -2.564412 1.239276 -0.016946 5 6 0 -0.380067 -1.389091 -0.065051 6 1 0 -0.114053 -1.425853 0.997460 7 1 0 -0.510179 -2.443027 -0.313474 8 6 0 -0.383809 1.392998 -0.034674 9 1 0 -0.516922 2.459002 -0.220510 10 1 0 -0.089388 1.369552 1.019969 11 6 0 1.799564 -0.719857 0.016401 12 1 0 2.124427 -1.160680 0.955154 13 1 0 2.249999 -1.200883 -0.850275 14 6 0 1.803367 0.721861 -0.073181 15 1 0 2.191610 1.088705 -1.021671 16 1 0 2.195171 1.271255 0.778721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0081481 2.7602859 1.8532202 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 137.2664591372 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000639 -0.001014 -0.012392 Ang= 1.43 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.265945397661 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0126 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 0.019165378 -0.016223582 0.047279110 2 1 0.008494147 0.004624656 -0.005417661 3 6 0.022467820 -0.015657422 -0.045263371 4 1 0.008012403 0.004689251 0.005730660 5 6 -0.054066650 0.002138814 -0.024367240 6 1 -0.015104373 -0.022797599 0.007280342 7 1 0.025321250 -0.013399098 -0.009020491 8 6 -0.054227705 0.000822789 0.020237199 9 1 0.025142353 -0.012540821 0.010833604 10 1 -0.014056728 -0.023933819 -0.008487339 11 6 0.017136513 0.021294292 0.049552561 12 1 -0.009775569 0.013031572 -0.007395191 13 1 0.010189847 0.011234273 -0.012120691 14 6 0.010746906 0.022357253 -0.048575217 15 1 0.010529049 0.010958472 0.010845504 16 1 -0.009974641 0.013400971 0.008888222 ------------------------------------------------------------------- Cartesian Forces: Max 0.054227705 RMS 0.022273021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045014705 RMS 0.012704805 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09696 -0.00018 0.00172 0.00416 0.00516 Eigenvalues --- 0.01188 0.01688 0.01788 0.01832 0.02218 Eigenvalues --- 0.03004 0.03674 0.03759 0.04137 0.04337 Eigenvalues --- 0.04734 0.05381 0.05724 0.06206 0.09118 Eigenvalues --- 0.09142 0.10360 0.10731 0.11092 0.11170 Eigenvalues --- 0.11620 0.14266 0.17608 0.22831 0.38519 Eigenvalues --- 0.38537 0.38593 0.38666 0.40129 0.40241 Eigenvalues --- 0.40752 0.41704 0.42216 0.42858 0.50200 Eigenvalues --- 0.56057 0.65359 Eigenvectors required to have negative eigenvalues: R11 R8 D15 A18 D5 1 0.60225 0.53770 0.19622 -0.18687 -0.17394 A11 D12 D8 D39 D43 1 -0.16951 0.16513 -0.14463 0.13247 -0.12197 RFO step: Lambda0=6.557966711D-03 Lambda=-7.93603401D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.07731690 RMS(Int)= 0.00441234 Iteration 2 RMS(Cart)= 0.00421367 RMS(Int)= 0.00184743 Iteration 3 RMS(Cart)= 0.00002150 RMS(Int)= 0.00184737 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00184737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05818 0.00698 0.00000 0.01126 0.01126 2.06944 R2 2.62431 -0.01490 0.00000 0.00287 0.00287 2.62719 R3 2.68541 0.00264 0.00000 -0.03095 -0.03156 2.65385 R4 2.05822 0.00696 0.00000 0.01150 0.01150 2.06971 R5 2.68468 0.00250 0.00000 -0.02643 -0.02581 2.65887 R6 2.07099 0.01973 0.00000 0.01086 0.01086 2.08185 R7 2.06095 0.01310 0.00000 0.00881 0.00881 2.06976 R8 4.31143 -0.04456 0.00000 0.00942 0.00876 4.32020 R9 2.06025 0.01322 0.00000 0.01082 0.01082 2.07107 R10 2.06967 0.02006 0.00000 0.01770 0.01770 2.08737 R11 4.32398 -0.04501 0.00000 -0.13139 -0.13074 4.19324 R12 2.05374 0.00768 0.00000 0.01042 0.01042 2.06416 R13 2.05746 0.00867 0.00000 0.00935 0.00935 2.06681 R14 2.72972 -0.03098 0.00000 -0.10428 -0.10425 2.62546 R15 2.05706 0.00886 0.00000 0.01200 0.01200 2.06906 R16 2.05371 0.00758 0.00000 0.01149 0.01149 2.06520 A1 2.09622 -0.00285 0.00000 -0.01836 -0.01685 2.07938 A2 2.10272 -0.00835 0.00000 -0.00565 -0.00402 2.09869 A3 2.08394 0.01122 0.00000 0.02364 0.02044 2.10438 A4 2.09548 -0.00292 0.00000 -0.01831 -0.01729 2.07819 A5 2.08268 0.01137 0.00000 0.03272 0.03077 2.11345 A6 2.10452 -0.00842 0.00000 -0.01481 -0.01398 2.09054 A7 1.78233 0.01290 0.00000 0.07091 0.06728 1.84961 A8 1.95325 0.02561 0.00000 0.06491 0.06330 2.01655 A9 2.33047 -0.02271 0.00000 -0.06620 -0.06930 2.26118 A10 1.78993 0.00597 0.00000 0.04808 0.04439 1.83432 A11 1.31123 -0.00958 0.00000 -0.05718 -0.05466 1.25656 A12 1.98840 -0.00553 0.00000 -0.01137 -0.01072 1.97768 A13 1.95661 0.02557 0.00000 0.05457 0.05280 2.00941 A14 1.78349 0.01311 0.00000 0.05312 0.05223 1.83572 A15 2.33026 -0.02297 0.00000 -0.04044 -0.04273 2.28754 A16 1.79045 0.00612 0.00000 0.03682 0.03432 1.82478 A17 1.98300 -0.00542 0.00000 -0.02802 -0.02838 1.95461 A18 1.32118 -0.01022 0.00000 -0.02605 -0.02336 1.29782 A19 1.76953 -0.01158 0.00000 -0.06183 -0.06234 1.70719 A20 1.81030 -0.01402 0.00000 -0.06096 -0.05865 1.75165 A21 1.86823 0.01184 0.00000 0.01892 0.01645 1.88468 A22 1.96570 0.00338 0.00000 0.01120 0.00656 1.97225 A23 2.04611 0.00186 0.00000 0.01898 0.01968 2.06579 A24 1.97197 0.00483 0.00000 0.04799 0.04712 2.01909 A25 1.86417 0.01176 0.00000 0.04485 0.04364 1.90781 A26 1.83044 -0.01204 0.00000 -0.06753 -0.06926 1.76118 A27 1.75498 -0.01356 0.00000 -0.06009 -0.05872 1.69626 A28 1.97287 0.00381 0.00000 0.03706 0.03799 2.01086 A29 2.04529 0.00294 0.00000 0.01996 0.02042 2.06570 A30 1.96500 0.00346 0.00000 0.00392 -0.00045 1.96455 D1 0.00410 -0.00004 0.00000 -0.00227 -0.00119 0.00291 D2 -3.10350 -0.00125 0.00000 0.01170 0.01317 -3.09033 D3 3.11918 0.00068 0.00000 -0.01809 -0.01579 3.10339 D4 0.01158 -0.00053 0.00000 -0.00412 -0.00142 0.01016 D5 -1.69709 -0.01370 0.00000 -0.18615 -0.18919 -1.88629 D6 0.20581 0.00891 0.00000 -0.07224 -0.06895 0.13686 D7 -3.10914 -0.01096 0.00000 -0.16864 -0.16641 3.00764 D8 1.47111 -0.01451 0.00000 -0.17008 -0.17424 1.29687 D9 -2.90917 0.00809 0.00000 -0.05616 -0.05400 -2.96317 D10 0.05907 -0.01177 0.00000 -0.15257 -0.15146 -0.09239 D11 2.93617 -0.00789 0.00000 0.01581 0.01392 2.95009 D12 -1.44170 0.01517 0.00000 0.10482 0.10714 -1.33455 D13 -0.01485 0.01136 0.00000 0.11488 0.11657 0.10172 D14 -0.17125 -0.00921 0.00000 0.02991 0.02844 -0.14281 D15 1.73407 0.01385 0.00000 0.11892 0.12167 1.85573 D16 -3.12228 0.01004 0.00000 0.12898 0.13110 -2.99118 D17 2.01750 0.01270 0.00000 0.18764 0.18511 2.20262 D18 -2.22459 0.00712 0.00000 0.15521 0.15495 -2.06964 D19 -0.13563 0.01113 0.00000 0.18859 0.18669 0.05106 D20 0.39931 -0.00134 0.00000 0.12763 0.12541 0.52472 D21 2.44040 -0.00693 0.00000 0.09520 0.09524 2.53564 D22 -1.75382 -0.00292 0.00000 0.12858 0.12699 -1.62684 D23 -1.30007 -0.00520 0.00000 0.09529 0.09514 -1.20494 D24 0.74102 -0.01078 0.00000 0.06286 0.06497 0.80599 D25 2.82998 -0.00677 0.00000 0.09624 0.09671 2.92669 D26 -0.06801 -0.01013 0.00000 -0.05765 -0.05751 -0.12552 D27 2.03011 -0.00613 0.00000 -0.02737 -0.02950 2.00061 D28 -2.21135 -0.01183 0.00000 -0.06996 -0.06906 -2.28040 D29 -3.01688 0.00685 0.00000 0.03585 0.03587 -2.98101 D30 -0.91876 0.01085 0.00000 0.06613 0.06388 -0.85488 D31 1.12297 0.00515 0.00000 0.02355 0.02432 1.14729 D32 1.56116 0.00315 0.00000 0.00005 0.00109 1.56225 D33 -2.62391 0.00716 0.00000 0.03033 0.02909 -2.59481 D34 -0.58218 0.00145 0.00000 -0.01225 -0.01046 -0.59264 D35 0.09288 0.00171 0.00000 -0.05322 -0.05631 0.03657 D36 -1.91125 0.00709 0.00000 -0.01850 -0.01994 -1.93119 D37 2.04295 -0.00566 0.00000 -0.08713 -0.08891 1.95404 D38 -1.87854 0.00703 0.00000 0.00073 -0.00014 -1.87868 D39 2.40051 0.01241 0.00000 0.03545 0.03624 2.43675 D40 0.07152 -0.00034 0.00000 -0.03318 -0.03273 0.03879 D41 2.07469 -0.00559 0.00000 -0.09041 -0.09265 1.98204 D42 0.07056 -0.00021 0.00000 -0.05569 -0.05627 0.01428 D43 -2.25843 -0.01297 0.00000 -0.12432 -0.12524 -2.38367 Item Value Threshold Converged? Maximum Force 0.045015 0.000450 NO RMS Force 0.012705 0.000300 NO Maximum Displacement 0.258266 0.001800 NO RMS Displacement 0.078494 0.001200 NO Predicted change in Energy=-4.081531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072275 1.597177 -0.697907 2 1 0 0.180804 2.555040 -1.217493 3 6 0 0.055101 1.579174 0.692117 4 1 0 0.147778 2.524285 1.237769 5 6 0 0.001748 0.400011 -1.428686 6 1 0 -1.043447 0.060033 -1.353524 7 1 0 0.195842 0.490320 -2.502832 8 6 0 -0.020734 0.366850 1.402190 9 1 0 0.160340 0.446710 2.480136 10 1 0 -1.075597 0.049454 1.320726 11 6 0 0.013638 -1.762031 -0.685780 12 1 0 -0.901104 -2.094485 -1.181622 13 1 0 0.921391 -2.131795 -1.171023 14 6 0 0.040221 -1.738233 0.703097 15 1 0 0.975661 -2.080504 1.157637 16 1 0 -0.841911 -2.087954 1.245197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095102 0.000000 3 C 1.390247 2.148191 0.000000 4 H 2.147574 2.455676 1.095244 0.000000 5 C 1.404357 2.172743 2.427154 3.412308 0.000000 6 H 2.009349 2.782509 2.774751 3.769132 1.101666 7 H 2.120885 2.432157 3.378329 4.258100 1.095270 8 C 2.435726 3.419287 1.407012 2.170243 2.831159 9 H 3.381019 4.256516 2.119094 2.420734 3.912316 10 H 2.790688 3.781410 2.003415 2.761941 2.973690 11 C 3.359742 4.352903 3.614411 4.700057 2.286149 12 H 3.848352 4.773876 4.233319 5.318518 2.664336 13 H 3.853578 4.745213 4.241820 5.299041 2.705951 14 C 3.617845 4.705382 3.317458 4.297267 3.019614 15 H 4.217166 5.268900 3.802286 4.679305 3.713560 16 H 4.265159 5.354267 3.815541 4.717233 3.748517 6 7 8 9 10 6 H 0.000000 7 H 1.744103 0.000000 8 C 2.955340 3.912971 0.000000 9 H 4.036777 4.983284 1.095962 0.000000 10 H 2.674464 4.053457 1.104587 1.740570 0.000000 11 C 2.209803 2.899649 2.982102 3.863040 2.914443 12 H 2.166046 3.103240 3.675500 4.581791 3.299798 13 H 2.949238 3.029129 3.708403 4.534187 3.867120 14 C 2.939011 3.907511 2.218969 2.818914 2.195983 15 H 3.868413 4.540516 2.653705 2.966575 2.961583 16 H 3.377545 4.666063 2.593268 2.992341 2.151470 11 12 13 14 15 11 C 0.000000 12 H 1.092308 0.000000 13 H 1.093710 1.822908 0.000000 14 C 1.389335 2.136627 2.108003 0.000000 15 H 2.103591 2.999095 2.329857 1.094899 0.000000 16 H 2.137021 2.427550 2.991534 1.092856 1.819694 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 -1.601937 -0.667571 -0.056840 2 1 0 -2.570323 -1.170054 -0.151649 3 6 0 -1.558525 0.721950 -0.045301 4 1 0 -2.494653 1.284348 -0.128563 5 6 0 -0.417443 -1.419727 0.001920 6 1 0 -0.063358 -1.346919 1.042589 7 1 0 -0.529588 -2.492759 -0.186872 8 6 0 -0.332687 1.410142 0.012970 9 1 0 -0.395205 2.488689 -0.171313 10 1 0 -0.003899 1.326797 1.064191 11 6 0 1.757405 -0.716293 -0.039243 12 1 0 2.092013 -1.214734 0.873298 13 1 0 2.107143 -1.211508 -0.949544 14 6 0 1.758469 0.672680 -0.070943 15 1 0 2.097421 1.117484 -1.012253 16 1 0 2.128759 1.211569 0.804738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9584167 2.8952437 1.9084162 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 138.0758822499 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001087 -0.002496 0.008947 Ang= -1.07 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.225824921419 A.U. after 16 cycles NFock= 15 Conv=0.17D-08 -V/T= 1.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015125670 -0.015443976 0.021742125 2 1 0.010299346 0.002008295 -0.002988517 3 6 0.017177099 -0.013952794 -0.021203880 4 1 0.010292022 0.002131976 0.003184928 5 6 -0.052805855 0.014301380 -0.017834999 6 1 -0.005395159 -0.018975763 0.008050589 7 1 0.020072603 -0.009815355 -0.004254482 8 6 -0.054159831 0.014040539 0.017563733 9 1 0.020005290 -0.009691557 0.004417910 10 1 -0.005861149 -0.017690826 -0.008147869 11 6 0.012174220 0.003929460 0.010832974 12 1 -0.006645943 0.011522233 -0.007001801 13 1 0.006388857 0.012050619 -0.009649252 14 6 0.013912605 0.002548060 -0.010421954 15 1 0.006414440 0.011727785 0.009020620 16 1 -0.006994214 0.011309923 0.006689873 ------------------------------------------------------------------- Cartesian Forces: Max 0.054159831 RMS 0.016036503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026503549 RMS 0.008862180 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 --- -0.10008 -0.00421 0.00144 0.00416 0.00504 Eigenvalues --- 0.01189 0.01493 0.01786 0.01816 0.02220 Eigenvalues --- 0.02988 0.03665 0.03732 0.04039 0.04403 Eigenvalues --- 0.04689 0.05696 0.05747 0.06199 0.08920 Eigenvalues --- 0.08982 0.10296 0.10661 0.10919 0.10967 Eigenvalues --- 0.11273 0.13800 0.17431 0.24021 0.38515 Eigenvalues --- 0.38534 0.38593 0.38666 0.40118 0.40182 Eigenvalues --- 0.40736 0.41702 0.42215 0.42861 0.50247 Eigenvalues --- 0.55594 0.65258 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D5 A18 1 0.58624 0.53270 0.20836 -0.19513 -0.18207 D12 A11 D8 D39 D43 1 0.17832 -0.17153 -0.16560 0.13710 -0.13304 RFO step: Lambda0=2.538361074D-04 Lambda=-5.88304599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.08721251 RMS(Int)= 0.00480317 Iteration 2 RMS(Cart)= 0.00536387 RMS(Int)= 0.00220915 Iteration 3 RMS(Cart)= 0.00002635 RMS(Int)= 0.00220906 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00220906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06944 0.00420 0.00000 0.00949 0.00949 2.07894 R2 2.62719 -0.00308 0.00000 0.00190 0.00173 2.62891 R3 2.65385 -0.00165 0.00000 -0.02982 -0.03080 2.62305 R4 2.06971 0.00430 0.00000 0.00964 0.00964 2.07935 R5 2.65887 -0.00153 0.00000 -0.02480 -0.02402 2.63485 R6 2.08185 0.01152 0.00000 0.00855 0.00855 2.09040 R7 2.06976 0.00692 0.00000 0.00227 0.00227 2.07203 R8 4.32020 -0.02650 0.00000 -0.10577 -0.10640 4.21380 R9 2.07107 0.00694 0.00000 0.00323 0.00323 2.07430 R10 2.08737 0.01128 0.00000 0.01048 0.01048 2.09785 R11 4.19324 -0.02425 0.00000 -0.15612 -0.15535 4.03790 R12 2.06416 0.00524 0.00000 0.00418 0.00418 2.06834 R13 2.06681 0.00551 0.00000 0.00187 0.00187 2.06868 R14 2.62546 0.00417 0.00000 0.08103 0.08121 2.70667 R15 2.06906 0.00556 0.00000 0.00330 0.00330 2.07236 R16 2.06520 0.00534 0.00000 0.00537 0.00537 2.07057 A1 2.07938 -0.00325 0.00000 -0.02091 -0.01876 2.06061 A2 2.09869 -0.00669 0.00000 -0.01532 -0.01320 2.08549 A3 2.10438 0.00993 0.00000 0.03563 0.03126 2.13564 A4 2.07819 -0.00306 0.00000 -0.01982 -0.01860 2.05959 A5 2.11345 0.00931 0.00000 0.03743 0.03488 2.14833 A6 2.09054 -0.00625 0.00000 -0.01828 -0.01706 2.07347 A7 1.84961 0.01038 0.00000 0.06387 0.06199 1.91160 A8 2.01655 0.01712 0.00000 0.05950 0.05487 2.07142 A9 2.26118 -0.01644 0.00000 -0.06903 -0.07490 2.18628 A10 1.83432 0.00417 0.00000 0.04086 0.03733 1.87165 A11 1.25656 -0.00655 0.00000 -0.00413 0.00093 1.25750 A12 1.97768 -0.00465 0.00000 -0.02409 -0.02521 1.95247 A13 2.00941 0.01739 0.00000 0.05573 0.04907 2.05848 A14 1.83572 0.01019 0.00000 0.05396 0.05542 1.89114 A15 2.28754 -0.01709 0.00000 -0.06118 -0.06658 2.22096 A16 1.82478 0.00438 0.00000 0.03548 0.03339 1.85817 A17 1.95461 -0.00455 0.00000 -0.03498 -0.03783 1.91679 A18 1.29782 -0.00573 0.00000 0.03259 0.03722 1.33504 A19 1.70719 -0.00919 0.00000 -0.04053 -0.04057 1.66662 A20 1.75165 -0.01123 0.00000 -0.04038 -0.03783 1.71382 A21 1.88468 0.00671 0.00000 0.01233 0.00918 1.89386 A22 1.97225 0.00098 0.00000 0.02638 0.02452 1.99677 A23 2.06579 0.00259 0.00000 0.00051 0.00161 2.06740 A24 2.01909 0.00516 0.00000 0.01932 0.01854 2.03763 A25 1.90781 0.00600 0.00000 0.02464 0.02294 1.93075 A26 1.76118 -0.01059 0.00000 -0.06020 -0.06072 1.70046 A27 1.69626 -0.00909 0.00000 -0.01480 -0.01289 1.68336 A28 2.01086 0.00524 0.00000 0.01826 0.01903 2.02989 A29 2.06570 0.00272 0.00000 -0.00514 -0.00528 2.06043 A30 1.96455 0.00098 0.00000 0.02069 0.01948 1.98403 D1 0.00291 -0.00002 0.00000 -0.00292 -0.00313 -0.00022 D2 -3.09033 0.00009 0.00000 0.01379 0.01367 -3.07666 D3 3.10339 -0.00032 0.00000 -0.02019 -0.01993 3.08347 D4 0.01016 -0.00021 0.00000 -0.00348 -0.00312 0.00703 D5 -1.88629 -0.01392 0.00000 -0.15987 -0.16362 -2.04990 D6 0.13686 0.00762 0.00000 -0.03373 -0.03069 0.10617 D7 3.00764 -0.01126 0.00000 -0.19513 -0.19486 2.81278 D8 1.29687 -0.01370 0.00000 -0.14229 -0.14648 1.15039 D9 -2.96317 0.00784 0.00000 -0.01616 -0.01355 -2.97672 D10 -0.09239 -0.01104 0.00000 -0.17755 -0.17773 -0.27012 D11 2.95009 -0.00744 0.00000 -0.02932 -0.03269 2.91739 D12 -1.33455 0.01330 0.00000 0.07691 0.07941 -1.25515 D13 0.10172 0.01157 0.00000 0.15636 0.15703 0.25875 D14 -0.14281 -0.00743 0.00000 -0.01247 -0.01574 -0.15855 D15 1.85573 0.01332 0.00000 0.09376 0.09636 1.95210 D16 -2.99118 0.01158 0.00000 0.17321 0.17398 -2.81720 D17 2.20262 0.01107 0.00000 0.19279 0.18988 2.39250 D18 -2.06964 0.00697 0.00000 0.19992 0.19783 -1.87181 D19 0.05106 0.01004 0.00000 0.20695 0.20385 0.25491 D20 0.52472 -0.00131 0.00000 0.09543 0.09437 0.61908 D21 2.53564 -0.00541 0.00000 0.10256 0.10232 2.63796 D22 -1.62684 -0.00235 0.00000 0.10959 0.10833 -1.51850 D23 -1.20494 -0.00467 0.00000 0.04501 0.04612 -1.15881 D24 0.80599 -0.00877 0.00000 0.05214 0.05407 0.86006 D25 2.92669 -0.00570 0.00000 0.05917 0.06009 2.98678 D26 -0.12552 -0.00978 0.00000 -0.09203 -0.09023 -0.21575 D27 2.00061 -0.00673 0.00000 -0.09212 -0.09101 1.90960 D28 -2.28040 -0.01057 0.00000 -0.08822 -0.08641 -2.36682 D29 -2.98101 0.00580 0.00000 0.07704 0.07492 -2.90609 D30 -0.85488 0.00886 0.00000 0.07695 0.07414 -0.78074 D31 1.14729 0.00502 0.00000 0.08084 0.07874 1.22603 D32 1.56225 0.00208 0.00000 0.01870 0.01890 1.58114 D33 -2.59481 0.00514 0.00000 0.01861 0.01812 -2.57669 D34 -0.59264 0.00130 0.00000 0.02251 0.02272 -0.56992 D35 0.03657 0.00031 0.00000 -0.05394 -0.05643 -0.01986 D36 -1.93119 0.00655 0.00000 -0.00561 -0.00655 -1.93774 D37 1.95404 -0.00548 0.00000 -0.05839 -0.05984 1.89420 D38 -1.87868 0.00584 0.00000 -0.01176 -0.01266 -1.89135 D39 2.43675 0.01208 0.00000 0.03657 0.03721 2.47396 D40 0.03879 0.00005 0.00000 -0.01621 -0.01608 0.02271 D41 1.98204 -0.00644 0.00000 -0.08539 -0.08731 1.89473 D42 0.01428 -0.00020 0.00000 -0.03706 -0.03743 -0.02315 D43 -2.38367 -0.01223 0.00000 -0.08984 -0.09073 -2.47440 Item Value Threshold Converged? Maximum Force 0.026504 0.000450 NO RMS Force 0.008862 0.000300 NO Maximum Displacement 0.305411 0.001800 NO RMS Displacement 0.089822 0.001200 NO Predicted change in Energy=-3.778488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089065 1.532966 -0.703639 2 1 0 0.300475 2.489344 -1.204564 3 6 0 0.085672 1.509397 0.687319 4 1 0 0.294927 2.448910 1.220505 5 6 0 -0.096264 0.388306 -1.466606 6 1 0 -1.122441 0.004433 -1.314093 7 1 0 0.072347 0.444016 -2.548603 8 6 0 -0.094526 0.342205 1.428445 9 1 0 0.128934 0.375342 2.502621 10 1 0 -1.156157 0.030685 1.337377 11 6 0 0.057916 -1.703069 -0.708588 12 1 0 -0.827492 -2.071257 -1.236281 13 1 0 1.009118 -1.970178 -1.180004 14 6 0 0.034713 -1.670663 0.723166 15 1 0 0.969178 -1.938967 1.230532 16 1 0 -0.863456 -2.037418 1.232415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100126 0.000000 3 C 1.391162 2.141415 0.000000 4 H 2.140949 2.425412 1.100345 0.000000 5 C 1.388060 2.154165 2.435023 3.408765 0.000000 6 H 2.043725 2.865566 2.780306 3.795864 1.106191 7 H 2.142424 2.458017 3.406817 4.274963 1.096472 8 C 2.448959 3.420375 1.394301 2.152468 2.895418 9 H 3.409074 4.271024 2.140858 2.443575 3.975631 10 H 2.823681 3.824689 2.037475 2.822607 3.018871 11 C 3.236189 4.228611 3.502751 4.584376 2.229845 12 H 3.756888 4.698127 4.165956 5.265694 2.576275 13 H 3.653141 4.515541 4.055501 5.079453 2.620392 14 C 3.507416 4.592650 3.180670 4.157636 3.008589 15 H 4.070618 5.097724 3.600955 4.439389 3.718321 16 H 4.171719 5.271164 3.711855 4.633479 3.709101 6 7 8 9 10 6 H 0.000000 7 H 1.773349 0.000000 8 C 2.948256 3.981849 0.000000 9 H 4.033710 5.052007 1.097673 0.000000 10 H 2.651814 4.096450 1.110134 1.768627 0.000000 11 C 2.162277 2.827691 2.961975 3.825794 2.943782 12 H 2.097985 2.976323 3.669169 4.569462 3.339146 13 H 2.908714 2.928983 3.656385 4.453977 3.876735 14 C 2.880170 3.895865 2.136764 2.713204 2.165644 15 H 3.824499 4.556838 2.524754 2.771326 2.899654 16 H 3.274284 4.618370 2.508442 2.901666 2.091349 11 12 13 14 15 11 C 0.000000 12 H 1.094518 0.000000 13 H 1.094699 1.840251 0.000000 14 C 1.432309 2.177913 2.158989 0.000000 15 H 2.155512 3.054617 2.411068 1.096645 0.000000 16 H 2.174445 2.469190 3.054639 1.095696 1.835277 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 -1.551471 -0.652095 -0.080319 2 1 0 -2.525984 -1.123512 -0.276197 3 6 0 -1.485207 0.737486 -0.078401 4 1 0 -2.411119 1.299176 -0.273209 5 6 0 -0.427959 -1.449757 0.087508 6 1 0 -0.023409 -1.308776 1.107372 7 1 0 -0.519483 -2.529588 -0.079344 8 6 0 -0.293133 1.442516 0.082748 9 1 0 -0.296844 2.517134 -0.141011 10 1 0 0.032198 1.342261 1.139397 11 6 0 1.682978 -0.756297 -0.100293 12 1 0 2.048767 -1.294763 0.779606 13 1 0 1.920428 -1.235976 -1.055223 14 6 0 1.694865 0.675785 -0.077715 15 1 0 1.963789 1.174395 -1.016704 16 1 0 2.091222 1.173821 0.814143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7590829 3.1091031 1.9787682 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 138.7065824824 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001189 -0.003106 0.006234 Ang= -0.81 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.189705930122 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0089 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 0.016798472 0.002343225 0.032249275 2 1 0.007153681 -0.000047251 -0.001706247 3 6 0.018513654 0.002712196 -0.031152970 4 1 0.007455203 -0.000115870 0.001624926 5 6 -0.048215769 -0.018940033 -0.012023493 6 1 -0.004913338 -0.008026697 0.003144098 7 1 0.016399904 -0.007345046 -0.001355433 8 6 -0.049023420 -0.017756857 0.012643338 9 1 0.015686848 -0.006990112 0.000743521 10 1 -0.005356726 -0.007382334 -0.003502547 11 6 0.011984310 0.018488309 0.033342826 12 1 -0.003428207 0.006278622 -0.002768777 13 1 0.002698181 0.007559786 -0.004254948 14 6 0.015362168 0.016877079 -0.032675216 15 1 0.002782249 0.006583147 0.003595576 16 1 -0.003897208 0.005761837 0.002096070 ------------------------------------------------------------------- Cartesian Forces: Max 0.049023420 RMS 0.016282111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031860625 RMS 0.008601499 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 --- -0.10434 -0.00105 0.00146 0.00454 0.00539 Eigenvalues --- 0.01047 0.01177 0.01790 0.01812 0.02217 Eigenvalues --- 0.02974 0.03657 0.03835 0.03964 0.04410 Eigenvalues --- 0.04648 0.05327 0.05714 0.06181 0.08566 Eigenvalues --- 0.08691 0.10301 0.10355 0.10706 0.10804 Eigenvalues --- 0.10966 0.13265 0.17132 0.25264 0.38506 Eigenvalues --- 0.38529 0.38593 0.38666 0.40078 0.40133 Eigenvalues --- 0.40832 0.41699 0.42215 0.42929 0.50482 Eigenvalues --- 0.54865 0.65031 Eigenvectors required to have negative eigenvalues: R11 R8 A18 A11 D15 1 0.61885 0.54914 -0.20124 -0.17841 0.17718 D12 D5 D39 D8 D43 1 0.15768 -0.13760 0.13166 -0.11780 -0.10424 RFO step: Lambda0=1.022002913D-02 Lambda=-5.31832917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.06887198 RMS(Int)= 0.00484408 Iteration 2 RMS(Cart)= 0.00534066 RMS(Int)= 0.00224276 Iteration 3 RMS(Cart)= 0.00002278 RMS(Int)= 0.00224270 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00224270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07894 0.00211 0.00000 0.00682 0.00682 2.08576 R2 2.62891 -0.01478 0.00000 -0.00045 -0.00065 2.62827 R3 2.62305 0.01404 0.00000 -0.00701 -0.00691 2.61615 R4 2.07935 0.00211 0.00000 0.00647 0.00647 2.08582 R5 2.63485 0.01308 0.00000 -0.01293 -0.01325 2.62160 R6 2.09040 0.00778 0.00000 0.00049 0.00049 2.09089 R7 2.07203 0.00349 0.00000 0.00055 0.00055 2.07259 R8 4.21380 -0.03084 0.00000 -0.02435 -0.02392 4.18988 R9 2.07430 0.00371 0.00000 -0.00033 -0.00033 2.07397 R10 2.09785 0.00748 0.00000 -0.00563 -0.00563 2.09221 R11 4.03790 -0.02885 0.00000 0.13240 0.13211 4.17001 R12 2.06834 0.00200 0.00000 0.00752 0.00752 2.07586 R13 2.06868 0.00233 0.00000 0.00612 0.00612 2.07480 R14 2.70667 -0.03186 0.00000 -0.13792 -0.13774 2.56893 R15 2.07236 0.00242 0.00000 0.00496 0.00496 2.07732 R16 2.07057 0.00224 0.00000 0.00621 0.00621 2.07677 A1 2.06061 -0.00088 0.00000 -0.01603 -0.01471 2.04590 A2 2.08549 -0.00337 0.00000 -0.01178 -0.01057 2.07492 A3 2.13564 0.00422 0.00000 0.02667 0.02389 2.15953 A4 2.05959 -0.00087 0.00000 -0.01533 -0.01387 2.04572 A5 2.14833 0.00408 0.00000 0.01637 0.01319 2.16152 A6 2.07347 -0.00323 0.00000 -0.00189 -0.00028 2.07319 A7 1.91160 0.00447 0.00000 0.05997 0.06049 1.97209 A8 2.07142 0.01173 0.00000 0.03431 0.02718 2.09860 A9 2.18628 -0.01560 0.00000 -0.06322 -0.06911 2.11717 A10 1.87165 0.00149 0.00000 0.03190 0.02978 1.90143 A11 1.25750 0.00362 0.00000 0.02945 0.03430 1.29180 A12 1.95247 -0.00272 0.00000 -0.03414 -0.03700 1.91547 A13 2.05848 0.01098 0.00000 0.04094 0.03349 2.09197 A14 1.89114 0.00535 0.00000 0.07769 0.07630 1.96744 A15 2.22096 -0.01558 0.00000 -0.08929 -0.09392 2.12704 A16 1.85817 0.00198 0.00000 0.04337 0.03943 1.89759 A17 1.91679 -0.00263 0.00000 -0.01492 -0.01661 1.90018 A18 1.33504 0.00362 0.00000 -0.01247 -0.00733 1.32771 A19 1.66662 -0.00711 0.00000 -0.04821 -0.04738 1.61923 A20 1.71382 -0.00808 0.00000 -0.07148 -0.07131 1.64252 A21 1.89386 0.00936 0.00000 0.04329 0.04132 1.93517 A22 1.99677 0.00122 0.00000 -0.00934 -0.01294 1.98383 A23 2.06740 -0.00052 0.00000 0.01034 0.01072 2.07812 A24 2.03763 0.00250 0.00000 0.04179 0.04239 2.08002 A25 1.93075 0.00867 0.00000 0.00448 0.00218 1.93294 A26 1.70046 -0.00773 0.00000 -0.05754 -0.05592 1.64454 A27 1.68336 -0.00611 0.00000 -0.03594 -0.03499 1.64837 A28 2.02989 0.00255 0.00000 0.04353 0.04303 2.07291 A29 2.06043 -0.00098 0.00000 0.01237 0.01195 2.07237 A30 1.98403 0.00140 0.00000 -0.00025 -0.00306 1.98097 D1 -0.00022 0.00007 0.00000 -0.00182 -0.00245 -0.00267 D2 -3.07666 0.00059 0.00000 0.01374 0.01312 -3.06354 D3 3.08347 -0.00055 0.00000 -0.02531 -0.02637 3.05710 D4 0.00703 -0.00003 0.00000 -0.00975 -0.01081 -0.00377 D5 -2.04990 -0.00786 0.00000 -0.11590 -0.11883 -2.16873 D6 0.10617 0.00742 0.00000 0.00880 0.01085 0.11702 D7 2.81278 -0.01142 0.00000 -0.17648 -0.17690 2.63587 D8 1.15039 -0.00732 0.00000 -0.09197 -0.09442 1.05596 D9 -2.97672 0.00797 0.00000 0.03273 0.03525 -2.94147 D10 -0.27012 -0.01087 0.00000 -0.15256 -0.15250 -0.42261 D11 2.91739 -0.00743 0.00000 -0.00888 -0.01210 2.90529 D12 -1.25515 0.00732 0.00000 0.14129 0.14486 -1.11029 D13 0.25875 0.01146 0.00000 0.15712 0.15487 0.41362 D14 -0.15855 -0.00699 0.00000 0.00727 0.00416 -0.15439 D15 1.95210 0.00776 0.00000 0.15744 0.16112 2.11322 D16 -2.81720 0.01190 0.00000 0.17327 0.17114 -2.64606 D17 2.39250 0.00925 0.00000 0.15353 0.15050 2.54300 D18 -1.87181 0.00761 0.00000 0.12145 0.12091 -1.75090 D19 0.25491 0.01002 0.00000 0.15004 0.14795 0.40286 D20 0.61908 -0.00156 0.00000 0.04822 0.04701 0.66610 D21 2.63796 -0.00320 0.00000 0.01615 0.01742 2.65538 D22 -1.51850 -0.00078 0.00000 0.04474 0.04446 -1.47404 D23 -1.15881 -0.00511 0.00000 -0.00553 -0.00473 -1.16354 D24 0.86006 -0.00675 0.00000 -0.03761 -0.03433 0.82574 D25 2.98678 -0.00433 0.00000 -0.00902 -0.00728 2.97950 D26 -0.21575 -0.01002 0.00000 -0.12180 -0.12020 -0.33595 D27 1.90960 -0.00782 0.00000 -0.10072 -0.09949 1.81011 D28 -2.36682 -0.00902 0.00000 -0.11871 -0.11651 -2.48332 D29 -2.90609 0.00414 0.00000 0.01849 0.01643 -2.88966 D30 -0.78074 0.00635 0.00000 0.03957 0.03714 -0.74360 D31 1.22603 0.00515 0.00000 0.02157 0.02012 1.24615 D32 1.58114 0.00044 0.00000 -0.02668 -0.02636 1.55478 D33 -2.57669 0.00265 0.00000 -0.00561 -0.00565 -2.58235 D34 -0.56992 0.00145 0.00000 -0.02360 -0.02267 -0.59259 D35 -0.01986 -0.00039 0.00000 -0.01635 -0.01603 -0.03589 D36 -1.93774 0.00211 0.00000 0.02779 0.02856 -1.90918 D37 1.89420 -0.00271 0.00000 -0.05182 -0.05224 1.84196 D38 -1.89135 0.00250 0.00000 0.00950 0.00992 -1.88143 D39 2.47396 0.00500 0.00000 0.05364 0.05451 2.52847 D40 0.02271 0.00018 0.00000 -0.02598 -0.02629 -0.00358 D41 1.89473 -0.00296 0.00000 -0.05432 -0.05430 1.84043 D42 -0.02315 -0.00046 0.00000 -0.01018 -0.00970 -0.03285 D43 -2.47440 -0.00527 0.00000 -0.08980 -0.09050 -2.56490 Item Value Threshold Converged? Maximum Force 0.031861 0.000450 NO RMS Force 0.008601 0.000300 NO Maximum Displacement 0.270950 0.001800 NO RMS Displacement 0.071474 0.001200 NO Predicted change in Energy=-2.769109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101768 1.493156 -0.699287 2 1 0 0.421976 2.421383 -1.203367 3 6 0 0.107547 1.489948 0.691518 4 1 0 0.434461 2.415094 1.197024 5 6 0 -0.189354 0.380184 -1.469429 6 1 0 -1.206495 -0.016190 -1.289030 7 1 0 0.002608 0.390065 -2.549220 8 6 0 -0.181592 0.373679 1.462827 9 1 0 0.054012 0.374203 2.534740 10 1 0 -1.221307 0.018008 1.327637 11 6 0 0.086706 -1.672535 -0.678193 12 1 0 -0.778675 -2.060140 -1.232791 13 1 0 1.044587 -1.826798 -1.192134 14 6 0 0.055700 -1.676112 0.680869 15 1 0 0.988537 -1.865127 1.230851 16 1 0 -0.838470 -2.064769 1.187986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103737 0.000000 3 C 1.390820 2.134719 0.000000 4 H 2.134631 2.400432 1.103768 0.000000 5 C 1.384405 2.147325 2.447329 3.411742 0.000000 6 H 2.082660 2.932749 2.813846 3.845042 1.106450 7 H 2.156130 2.472538 3.423907 4.280372 1.096766 8 C 2.451175 3.415549 1.387291 2.148848 2.932274 9 H 3.422465 4.277825 2.155278 2.469709 4.011562 10 H 2.834610 3.857794 2.082573 2.916274 3.003278 11 C 3.165797 4.141060 3.446425 4.510664 2.217187 12 H 3.699422 4.639664 4.134185 5.234828 2.521603 13 H 3.486244 4.293577 3.927721 4.906524 2.543673 14 C 3.457053 4.524817 3.166503 4.140996 2.985329 15 H 3.973645 4.961912 3.510492 4.316067 3.704101 16 H 4.135780 5.237637 3.711798 4.657210 3.668923 6 7 8 9 10 6 H 0.000000 7 H 1.793056 0.000000 8 C 2.962287 4.016307 0.000000 9 H 4.045059 5.084244 1.097500 0.000000 10 H 2.616933 4.082452 1.107152 1.791762 0.000000 11 C 2.188371 2.786060 2.973709 3.809612 2.931243 12 H 2.089001 2.889099 3.680536 4.562202 3.327223 13 H 2.890512 2.800336 3.659840 4.440183 3.858345 14 C 2.868620 3.834759 2.206675 2.764169 2.217904 15 H 3.819232 4.510752 2.536783 2.754643 2.904991 16 H 3.235386 4.549761 2.540286 2.925552 2.122268 11 12 13 14 15 11 C 0.000000 12 H 1.098499 0.000000 13 H 1.097939 1.838583 0.000000 14 C 1.359420 2.122676 2.123380 0.000000 15 H 2.120104 3.038191 2.423936 1.099269 0.000000 16 H 2.119533 2.421520 3.044257 1.098982 1.838382 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 -1.498868 -0.684175 -0.104701 2 1 0 -2.436610 -1.179671 -0.410249 3 6 0 -1.482853 0.706539 -0.110945 4 1 0 -2.408255 1.220557 -0.423548 5 6 0 -0.388683 -1.464566 0.169267 6 1 0 0.025156 -1.287695 1.180051 7 1 0 -0.411570 -2.544248 -0.022195 8 6 0 -0.355106 1.467503 0.160528 9 1 0 -0.349361 2.539338 -0.075360 10 1 0 0.015464 1.329179 1.194612 11 6 0 1.666732 -0.692451 -0.138995 12 1 0 2.062622 -1.250488 0.720404 13 1 0 1.801269 -1.207949 -1.099011 14 6 0 1.683397 0.666524 -0.108456 15 1 0 1.862937 1.214585 -1.044290 16 1 0 2.090633 1.170151 0.779396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7011270 3.1688448 2.0125481 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 139.0589021288 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000203 -0.002248 -0.010754 Ang= 1.26 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.164625747261 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0077 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 0.008960441 -0.007412592 -0.002266655 2 1 0.008512820 -0.002302284 -0.000620831 3 6 0.008962235 -0.008932527 0.002485084 4 1 0.008954716 -0.002590156 0.000583016 5 6 -0.040005647 0.013536067 -0.005143162 6 1 0.000522102 -0.008659066 0.005251138 7 1 0.012308174 -0.004466935 -0.000107188 8 6 -0.038934534 0.014955881 0.006532224 9 1 0.011680371 -0.004425163 -0.000358489 10 1 0.001013704 -0.010304025 -0.006269603 11 6 0.011028931 -0.005751174 -0.015712825 12 1 -0.003220232 0.006602308 -0.004116705 13 1 0.001728216 0.008810636 -0.004062476 14 6 0.010557415 -0.006229922 0.015200446 15 1 0.001226905 0.009707438 0.004382019 16 1 -0.003295619 0.007461514 0.004224006 ------------------------------------------------------------------- Cartesian Forces: Max 0.040005647 RMS 0.010984491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021067946 RMS 0.005713086 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 --- -0.11776 -0.00406 0.00117 0.00450 0.00581 Eigenvalues --- 0.01124 0.01250 0.01762 0.01805 0.02213 Eigenvalues --- 0.02959 0.03643 0.03769 0.03849 0.04449 Eigenvalues --- 0.04608 0.05479 0.05714 0.06190 0.07966 Eigenvalues --- 0.08159 0.09680 0.09946 0.10419 0.10537 Eigenvalues --- 0.10811 0.12919 0.16747 0.28159 0.38493 Eigenvalues --- 0.38518 0.38593 0.38666 0.39942 0.40121 Eigenvalues --- 0.40948 0.41694 0.42214 0.43028 0.51327 Eigenvalues --- 0.54030 0.64654 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 A18 1 -0.61691 -0.51763 -0.22298 -0.20319 0.19228 D5 A11 D8 D39 D43 1 0.16780 0.15441 0.14517 -0.14141 0.12851 RFO step: Lambda0=5.859920527D-05 Lambda=-4.28117148D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.09733610 RMS(Int)= 0.00608628 Iteration 2 RMS(Cart)= 0.00744922 RMS(Int)= 0.00303778 Iteration 3 RMS(Cart)= 0.00004313 RMS(Int)= 0.00303762 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00303762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08576 0.00082 0.00000 0.00380 0.00380 2.08956 R2 2.62827 0.00571 0.00000 0.00588 0.00562 2.63389 R3 2.61615 -0.00274 0.00000 -0.01692 -0.01712 2.59903 R4 2.08582 0.00075 0.00000 0.00378 0.00378 2.08960 R5 2.62160 -0.00390 0.00000 -0.02089 -0.02098 2.60062 R6 2.09089 0.00348 0.00000 0.00093 0.00093 2.09181 R7 2.07259 0.00222 0.00000 -0.00072 -0.00072 2.07187 R8 4.18988 -0.00874 0.00000 -0.09024 -0.09022 4.09965 R9 2.07397 0.00216 0.00000 0.00003 0.00003 2.07400 R10 2.09221 0.00312 0.00000 0.00185 0.00185 2.09406 R11 4.17001 -0.01024 0.00000 -0.13578 -0.13561 4.03441 R12 2.07586 0.00229 0.00000 0.00098 0.00098 2.07684 R13 2.07480 0.00217 0.00000 -0.00148 -0.00148 2.07332 R14 2.56893 0.02107 0.00000 0.11464 0.11491 2.68384 R15 2.07732 0.00156 0.00000 -0.00329 -0.00329 2.07402 R16 2.07677 0.00199 0.00000 0.00065 0.00065 2.07743 A1 2.04590 -0.00177 0.00000 -0.01262 -0.00993 2.03597 A2 2.07492 -0.00360 0.00000 -0.01179 -0.00905 2.06587 A3 2.15953 0.00535 0.00000 0.02361 0.01813 2.17767 A4 2.04572 -0.00183 0.00000 -0.01228 -0.00958 2.03614 A5 2.16152 0.00574 0.00000 0.02446 0.01909 2.18061 A6 2.07319 -0.00394 0.00000 -0.01299 -0.01039 2.06280 A7 1.97209 0.00512 0.00000 0.05899 0.06226 2.03436 A8 2.09860 0.00562 0.00000 0.01982 0.00845 2.10705 A9 2.11717 -0.01060 0.00000 -0.10249 -0.11140 2.00577 A10 1.90143 0.00192 0.00000 0.02948 0.02811 1.92955 A11 1.29180 0.00151 0.00000 0.07945 0.08632 1.37812 A12 1.91547 -0.00301 0.00000 -0.03463 -0.04077 1.87470 A13 2.09197 0.00517 0.00000 0.01654 0.00821 2.10017 A14 1.96744 0.00642 0.00000 0.05873 0.06024 2.02768 A15 2.12704 -0.01028 0.00000 -0.08699 -0.09517 2.03188 A16 1.89759 0.00223 0.00000 0.03187 0.03036 1.92795 A17 1.90018 -0.00303 0.00000 -0.03489 -0.03894 1.86124 A18 1.32771 -0.00024 0.00000 0.05327 0.05939 1.38710 A19 1.61923 -0.00419 0.00000 -0.01251 -0.01150 1.60773 A20 1.64252 -0.00546 0.00000 -0.02307 -0.02142 1.62110 A21 1.93517 0.00099 0.00000 0.00036 -0.00294 1.93223 A22 1.98383 -0.00059 0.00000 0.02227 0.02173 2.00556 A23 2.07812 0.00164 0.00000 -0.00908 -0.00811 2.07001 A24 2.08002 0.00338 0.00000 0.00744 0.00681 2.08684 A25 1.93294 0.00204 0.00000 0.01304 0.00979 1.94272 A26 1.64454 -0.00665 0.00000 -0.04668 -0.04540 1.59915 A27 1.64837 -0.00488 0.00000 -0.01379 -0.01224 1.63613 A28 2.07291 0.00389 0.00000 0.01646 0.01602 2.08893 A29 2.07237 0.00166 0.00000 -0.00982 -0.00897 2.06340 A30 1.98097 -0.00046 0.00000 0.02095 0.01994 2.00092 D1 -0.00267 0.00008 0.00000 -0.00304 -0.00273 -0.00539 D2 -3.06354 0.00074 0.00000 0.00955 0.00992 -3.05362 D3 3.05710 -0.00049 0.00000 -0.01530 -0.01474 3.04236 D4 -0.00377 0.00018 0.00000 -0.00271 -0.00210 -0.00587 D5 -2.16873 -0.00969 0.00000 -0.11170 -0.11447 -2.28321 D6 0.11702 0.00517 0.00000 0.02317 0.02430 0.14132 D7 2.63587 -0.01055 0.00000 -0.20502 -0.20291 2.43296 D8 1.05596 -0.00921 0.00000 -0.09925 -0.10226 0.95370 D9 -2.94147 0.00565 0.00000 0.03561 0.03651 -2.90495 D10 -0.42261 -0.01006 0.00000 -0.19257 -0.19070 -0.61331 D11 2.90529 -0.00550 0.00000 -0.00870 -0.00980 2.89549 D12 -1.11029 0.01031 0.00000 0.12204 0.12491 -0.98538 D13 0.41362 0.00986 0.00000 0.18958 0.18873 0.60235 D14 -0.15439 -0.00493 0.00000 0.00401 0.00296 -0.15143 D15 2.11322 0.01088 0.00000 0.13475 0.13767 2.25088 D16 -2.64606 0.01044 0.00000 0.20229 0.20149 -2.44457 D17 2.54300 0.00749 0.00000 0.16847 0.16361 2.70662 D18 -1.75090 0.00601 0.00000 0.18767 0.18285 -1.56805 D19 0.40286 0.00739 0.00000 0.18451 0.17893 0.58179 D20 0.66610 -0.00050 0.00000 0.04457 0.04541 0.71151 D21 2.65538 -0.00197 0.00000 0.06377 0.06465 2.72003 D22 -1.47404 -0.00059 0.00000 0.06061 0.06073 -1.41332 D23 -1.16354 -0.00362 0.00000 -0.01776 -0.01485 -1.17840 D24 0.82574 -0.00510 0.00000 0.00144 0.00439 0.83013 D25 2.97950 -0.00372 0.00000 -0.00172 0.00046 2.97996 D26 -0.33595 -0.00752 0.00000 -0.13787 -0.13402 -0.46998 D27 1.81011 -0.00581 0.00000 -0.13839 -0.13543 1.67468 D28 -2.48332 -0.00762 0.00000 -0.12435 -0.12105 -2.60437 D29 -2.88966 0.00329 0.00000 0.02172 0.02024 -2.86942 D30 -0.74360 0.00500 0.00000 0.02119 0.01884 -0.72476 D31 1.24615 0.00319 0.00000 0.03524 0.03321 1.27937 D32 1.55478 0.00047 0.00000 -0.03332 -0.03290 1.52188 D33 -2.58235 0.00219 0.00000 -0.03384 -0.03430 -2.61665 D34 -0.59259 0.00038 0.00000 -0.01980 -0.01993 -0.61252 D35 -0.03589 -0.00019 0.00000 -0.02818 -0.02863 -0.06452 D36 -1.90918 0.00466 0.00000 0.01291 0.01353 -1.89565 D37 1.84196 -0.00406 0.00000 -0.04232 -0.04261 1.79935 D38 -1.88143 0.00355 0.00000 -0.00751 -0.00771 -1.88914 D39 2.52847 0.00840 0.00000 0.03358 0.03445 2.56292 D40 -0.00358 -0.00032 0.00000 -0.02165 -0.02169 -0.02526 D41 1.84043 -0.00454 0.00000 -0.05321 -0.05425 1.78618 D42 -0.03285 0.00031 0.00000 -0.01212 -0.01209 -0.04495 D43 -2.56490 -0.00841 0.00000 -0.06735 -0.06823 -2.63313 Item Value Threshold Converged? Maximum Force 0.021068 0.000450 NO RMS Force 0.005713 0.000300 NO Maximum Displacement 0.336878 0.001800 NO RMS Displacement 0.101714 0.001200 NO Predicted change in Energy=-2.928934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120698 1.415634 -0.702041 2 1 0 0.566849 2.297576 -1.197823 3 6 0 0.138494 1.406181 0.691607 4 1 0 0.602015 2.278882 1.187855 5 6 0 -0.310212 0.372527 -1.488055 6 1 0 -1.330315 -0.008490 -1.289224 7 1 0 -0.095633 0.355384 -2.563102 8 6 0 -0.277867 0.356401 1.478051 9 1 0 -0.023403 0.328430 2.545291 10 1 0 -1.317782 0.008454 1.318483 11 6 0 0.129204 -1.603070 -0.706766 12 1 0 -0.705388 -2.053040 -1.262484 13 1 0 1.100559 -1.648529 -1.214851 14 6 0 0.080027 -1.604179 0.712608 15 1 0 1.009985 -1.693190 1.288643 16 1 0 -0.805221 -2.034921 1.201808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105745 0.000000 3 C 1.393793 2.132608 0.000000 4 H 2.132738 2.386011 1.105768 0.000000 5 C 1.375345 2.135247 2.453712 3.409816 0.000000 6 H 2.116212 2.987561 2.842953 3.886115 1.106940 7 H 2.152784 2.464746 3.428136 4.272732 1.096387 8 C 2.456345 3.412039 1.376187 2.134091 2.966327 9 H 3.427527 4.270461 2.150326 2.457243 4.043771 10 H 2.851648 3.888921 2.113612 2.976161 3.004064 11 C 3.018720 3.955719 3.318301 4.345423 2.169444 12 H 3.609461 4.533279 4.061627 5.145776 2.467878 13 H 3.257637 3.982070 3.727118 4.630994 2.479836 14 C 3.334989 4.371548 3.011000 3.946707 2.983717 15 H 3.797162 4.722827 3.274454 3.994240 3.704074 16 H 4.048246 5.139196 3.604453 4.537555 3.643653 6 7 8 9 10 6 H 0.000000 7 H 1.810969 0.000000 8 C 2.983053 4.045260 0.000000 9 H 4.065101 5.108975 1.097513 0.000000 10 H 2.607792 4.084202 1.108130 1.811867 0.000000 11 C 2.238780 2.707782 2.962880 3.785480 2.965200 12 H 2.138090 2.804267 3.674059 4.542648 3.359489 13 H 2.933327 2.695242 3.629260 4.394353 3.874500 14 C 2.922775 3.821128 2.134915 2.665409 2.218454 15 H 3.867896 4.500554 2.428016 2.594996 2.883571 16 H 3.253826 4.515708 2.464311 2.828713 2.109907 11 12 13 14 15 11 C 0.000000 12 H 1.099017 0.000000 13 H 1.097155 1.851309 0.000000 14 C 1.420225 2.172404 2.181410 0.000000 15 H 2.183015 3.095198 2.505531 1.097525 0.000000 16 H 2.168479 2.466380 3.101861 1.099328 1.849134 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 -1.439142 -0.660000 -0.139911 2 1 0 -2.341105 -1.128822 -0.575045 3 6 0 -1.391164 0.732920 -0.151314 4 1 0 -2.256536 1.255566 -0.599304 5 6 0 -0.412003 -1.476861 0.271547 6 1 0 -0.010412 -1.293896 1.286715 7 1 0 -0.427998 -2.550860 0.051697 8 6 0 -0.313801 1.487780 0.252868 9 1 0 -0.259935 2.555118 0.003017 10 1 0 0.045055 1.313307 1.286664 11 6 0 1.577798 -0.748489 -0.193913 12 1 0 2.024532 -1.320739 0.631192 13 1 0 1.594590 -1.252676 -1.168214 14 6 0 1.619150 0.670037 -0.138105 15 1 0 1.710269 1.248119 -1.066588 16 1 0 2.076510 1.142565 0.742838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4920744 3.4187947 2.1085750 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 139.7089713309 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.001414 -0.002842 0.009356 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.140642851546 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -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 0.011646868 0.007663325 0.016284484 2 1 0.005496599 -0.002645448 -0.000088471 3 6 0.011951677 0.008232348 -0.017065799 4 1 0.005541954 -0.002624613 -0.000173035 5 6 -0.030632395 -0.016759524 -0.002253623 6 1 -0.000232280 -0.002795594 0.003163007 7 1 0.008253439 -0.002946405 -0.000528882 8 6 -0.032256412 -0.015941876 0.004740027 9 1 0.007776028 -0.002966652 0.000007501 10 1 -0.000623106 -0.002122243 -0.002958133 11 6 0.004900176 0.010886560 0.030280811 12 1 -0.000808264 0.002951688 -0.000250861 13 1 0.000347579 0.003516622 0.000344927 14 6 0.008374009 0.009993540 -0.031156411 15 1 0.001100110 0.003175703 -0.000660459 16 1 -0.000835981 0.002382567 0.000314917 ------------------------------------------------------------------- Cartesian Forces: Max 0.032256412 RMS 0.011176554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035820539 RMS 0.006149462 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 --- -0.12039 -0.00299 0.00070 0.00472 0.00622 Eigenvalues --- 0.01103 0.01303 0.01729 0.01797 0.02205 Eigenvalues --- 0.02943 0.03631 0.03753 0.03830 0.04397 Eigenvalues --- 0.04566 0.05301 0.05702 0.06163 0.07038 Eigenvalues --- 0.07294 0.09063 0.09494 0.10072 0.10463 Eigenvalues --- 0.10744 0.12542 0.16213 0.30670 0.38473 Eigenvalues --- 0.38511 0.38593 0.38665 0.39740 0.40117 Eigenvalues --- 0.41101 0.41689 0.42214 0.43226 0.52423 Eigenvalues --- 0.53025 0.64075 Eigenvectors required to have negative eigenvalues: R11 R8 A18 D15 D12 1 -0.63460 -0.52860 0.20511 -0.18971 -0.17689 A11 D5 D39 D8 D43 1 0.17366 0.13881 -0.13612 0.12254 0.11333 RFO step: Lambda0=3.231697341D-03 Lambda=-3.40283831D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.10616674 RMS(Int)= 0.01089786 Iteration 2 RMS(Cart)= 0.01513155 RMS(Int)= 0.00406789 Iteration 3 RMS(Cart)= 0.00018233 RMS(Int)= 0.00406587 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00406587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00015 0.00000 0.00155 0.00155 2.09110 R2 2.63389 -0.01115 0.00000 0.00265 0.00113 2.63501 R3 2.59903 0.01203 0.00000 -0.00128 -0.00227 2.59676 R4 2.08960 0.00017 0.00000 0.00149 0.00149 2.09109 R5 2.60062 0.01308 0.00000 0.00215 0.00146 2.60207 R6 2.09181 0.00174 0.00000 -0.00765 -0.00765 2.08417 R7 2.07187 0.00218 0.00000 0.00437 0.00437 2.07624 R8 4.09965 -0.01669 0.00000 -0.00313 -0.00251 4.09715 R9 2.07400 0.00189 0.00000 0.00256 0.00256 2.07656 R10 2.09406 0.00168 0.00000 -0.01050 -0.01050 2.08356 R11 4.03441 -0.01450 0.00000 0.05093 0.05142 4.08583 R12 2.07684 -0.00047 0.00000 0.00530 0.00530 2.08214 R13 2.07332 0.00000 0.00000 0.00422 0.00422 2.07754 R14 2.68384 -0.03582 0.00000 -0.14739 -0.14588 2.53795 R15 2.07402 0.00033 0.00000 0.00455 0.00455 2.07858 R16 2.07743 -0.00012 0.00000 0.00548 0.00548 2.08291 A1 2.03597 0.00085 0.00000 0.00364 0.00817 2.04414 A2 2.06587 0.00002 0.00000 0.00773 0.01232 2.07819 A3 2.17767 -0.00098 0.00000 -0.01263 -0.02209 2.15558 A4 2.03614 0.00074 0.00000 0.00156 0.00577 2.04192 A5 2.18061 -0.00099 0.00000 -0.01157 -0.02066 2.15995 A6 2.06280 0.00014 0.00000 0.00856 0.01310 2.07591 A7 2.03436 0.00340 0.00000 0.06851 0.06936 2.10371 A8 2.10705 0.00161 0.00000 -0.00239 -0.01385 2.09320 A9 2.00577 -0.00924 0.00000 -0.10860 -0.12136 1.88441 A10 1.92955 0.00118 0.00000 0.04040 0.03851 1.96806 A11 1.37812 0.00471 0.00000 0.05075 0.05771 1.43583 A12 1.87470 -0.00180 0.00000 -0.04829 -0.05090 1.82379 A13 2.10017 0.00187 0.00000 -0.00178 -0.01510 2.08508 A14 2.02768 0.00329 0.00000 0.07828 0.07954 2.10722 A15 2.03188 -0.01019 0.00000 -0.12475 -0.13588 1.89600 A16 1.92795 0.00108 0.00000 0.04061 0.03812 1.96607 A17 1.86124 -0.00128 0.00000 -0.03868 -0.04252 1.81872 A18 1.38710 0.00542 0.00000 0.04912 0.05605 1.44315 A19 1.60773 -0.00370 0.00000 -0.03319 -0.03065 1.57709 A20 1.62110 -0.00388 0.00000 -0.03662 -0.03411 1.58699 A21 1.93223 0.00603 0.00000 0.00742 0.00154 1.93377 A22 2.00556 0.00092 0.00000 -0.00148 -0.00310 2.00246 A23 2.07001 -0.00180 0.00000 -0.00412 -0.00394 2.06607 A24 2.08684 0.00150 0.00000 0.03572 0.03577 2.12260 A25 1.94272 0.00610 0.00000 0.01408 0.00808 1.95080 A26 1.59915 -0.00374 0.00000 -0.04731 -0.04436 1.55479 A27 1.63613 -0.00335 0.00000 -0.03326 -0.03096 1.60517 A28 2.08893 0.00125 0.00000 0.03529 0.03533 2.12426 A29 2.06340 -0.00197 0.00000 -0.00044 -0.00013 2.06327 A30 2.00092 0.00111 0.00000 -0.00164 -0.00363 1.99729 D1 -0.00539 -0.00002 0.00000 -0.00232 -0.00280 -0.00820 D2 -3.05362 0.00137 0.00000 0.01573 0.01688 -3.03674 D3 3.04236 -0.00140 0.00000 -0.01789 -0.02037 3.02199 D4 -0.00587 -0.00001 0.00000 0.00016 -0.00068 -0.00655 D5 -2.28321 -0.00559 0.00000 -0.20102 -0.20527 -2.48848 D6 0.14132 0.00393 0.00000 -0.02837 -0.02779 0.11353 D7 2.43296 -0.00826 0.00000 -0.24004 -0.23612 2.19684 D8 0.95370 -0.00424 0.00000 -0.18498 -0.18713 0.76658 D9 -2.90495 0.00528 0.00000 -0.01234 -0.00965 -2.91460 D10 -0.61331 -0.00691 0.00000 -0.22400 -0.21798 -0.83129 D11 2.89549 -0.00522 0.00000 0.00044 -0.00199 2.89350 D12 -0.98538 0.00391 0.00000 0.18107 0.18337 -0.80201 D13 0.60235 0.00710 0.00000 0.21834 0.21063 0.81298 D14 -0.15143 -0.00384 0.00000 0.01910 0.01846 -0.13297 D15 2.25088 0.00529 0.00000 0.19974 0.20382 2.45470 D16 -2.44457 0.00849 0.00000 0.23701 0.23108 -2.21349 D17 2.70662 0.00551 0.00000 0.17849 0.17465 2.88126 D18 -1.56805 0.00592 0.00000 0.17223 0.16877 -1.39928 D19 0.58179 0.00756 0.00000 0.19649 0.19257 0.77436 D20 0.71151 -0.00026 0.00000 0.08108 0.08117 0.79268 D21 2.72003 0.00014 0.00000 0.07482 0.07529 2.79532 D22 -1.41332 0.00179 0.00000 0.09909 0.09909 -1.31423 D23 -1.17840 -0.00293 0.00000 0.02014 0.02323 -1.15517 D24 0.83013 -0.00253 0.00000 0.01388 0.01735 0.84747 D25 2.97996 -0.00089 0.00000 0.03814 0.04115 3.02111 D26 -0.46998 -0.00766 0.00000 -0.18735 -0.18325 -0.65323 D27 1.67468 -0.00633 0.00000 -0.16697 -0.16310 1.51158 D28 -2.60437 -0.00574 0.00000 -0.17469 -0.17021 -2.77459 D29 -2.86942 0.00095 0.00000 -0.02090 -0.02442 -2.89384 D30 -0.72476 0.00227 0.00000 -0.00052 -0.00426 -0.72903 D31 1.27937 0.00286 0.00000 -0.00825 -0.01138 1.26799 D32 1.52188 -0.00168 0.00000 -0.07964 -0.08016 1.44172 D33 -2.61665 -0.00035 0.00000 -0.05926 -0.06000 -2.67665 D34 -0.61252 0.00024 0.00000 -0.06698 -0.06712 -0.67964 D35 -0.06452 -0.00017 0.00000 -0.00381 -0.00329 -0.06782 D36 -1.89565 -0.00031 0.00000 0.02730 0.02853 -1.86712 D37 1.79935 -0.00140 0.00000 -0.03675 -0.03716 1.76219 D38 -1.88914 0.00145 0.00000 0.03520 0.03608 -1.85306 D39 2.56292 0.00131 0.00000 0.06631 0.06790 2.63082 D40 -0.02526 0.00022 0.00000 0.00226 0.00221 -0.02306 D41 1.78618 -0.00007 0.00000 -0.02553 -0.02624 1.75994 D42 -0.04495 -0.00021 0.00000 0.00558 0.00558 -0.03937 D43 -2.63313 -0.00131 0.00000 -0.05847 -0.06012 -2.69324 Item Value Threshold Converged? Maximum Force 0.035821 0.000450 NO RMS Force 0.006149 0.000300 NO Maximum Displacement 0.353965 0.001800 NO RMS Displacement 0.117572 0.001200 NO Predicted change in Energy=-2.610724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159380 1.356161 -0.701429 2 1 0 0.754159 2.137914 -1.210925 3 6 0 0.174551 1.353569 0.692875 4 1 0 0.787346 2.129381 1.189930 5 6 0 -0.441898 0.377178 -1.455307 6 1 0 -1.440149 -0.005200 -1.183906 7 1 0 -0.241803 0.315345 -2.533862 8 6 0 -0.416042 0.376501 1.462647 9 1 0 -0.169700 0.307782 2.531340 10 1 0 -1.435699 0.022023 1.238347 11 6 0 0.184577 -1.546590 -0.675961 12 1 0 -0.624430 -2.044131 -1.234507 13 1 0 1.139483 -1.474448 -1.215965 14 6 0 0.133701 -1.556896 0.666063 15 1 0 1.046334 -1.530436 1.279464 16 1 0 -0.727799 -2.044101 1.151197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106565 0.000000 3 C 1.394388 2.139064 0.000000 4 H 2.137627 2.401099 1.106556 0.000000 5 C 1.374145 2.142537 2.438859 3.402724 0.000000 6 H 2.155129 3.067353 2.824148 3.892719 1.102895 7 H 2.145241 2.462491 3.415127 4.268079 1.098701 8 C 2.444191 3.408802 1.376958 2.143620 2.918068 9 H 3.414409 4.267018 2.142927 2.456327 3.996531 10 H 2.843753 3.907865 2.159505 3.063532 2.893017 11 C 2.902972 3.766454 3.206982 4.166250 2.168118 12 H 3.529945 4.403472 3.987171 5.028837 2.438198 13 H 3.039358 3.632858 3.545765 4.347403 2.446747 14 C 3.218167 4.190426 2.910876 3.780255 2.927827 15 H 3.611519 4.443444 3.069459 3.670062 3.651410 16 H 3.972542 5.026437 3.545202 4.440171 3.569061 6 7 8 9 10 6 H 0.000000 7 H 1.833348 0.000000 8 C 2.863343 4.000773 0.000000 9 H 3.938914 5.065721 1.098868 0.000000 10 H 2.422410 3.967491 1.102572 1.832005 0.000000 11 C 2.296437 2.664657 2.938140 3.721691 2.958110 12 H 2.196633 2.720635 3.630086 4.463168 3.322974 13 H 2.968874 2.616900 3.608412 4.351161 3.859357 14 C 2.882212 3.726367 2.162126 2.654870 2.298590 15 H 3.818001 4.428054 2.410085 2.534754 2.927850 16 H 3.180765 4.402594 2.460388 2.783455 2.185770 11 12 13 14 15 11 C 0.000000 12 H 1.101823 0.000000 13 H 1.099388 1.853718 0.000000 14 C 1.343027 2.103408 2.135515 0.000000 15 H 2.136954 3.061924 2.497795 1.099936 0.000000 16 H 2.102012 2.387942 3.068338 1.102228 1.851445 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 -1.360968 -0.694374 -0.197740 2 1 0 -2.148831 -1.199857 -0.787862 3 6 0 -1.352750 0.699927 -0.211086 4 1 0 -2.130658 1.200985 -0.817935 5 6 0 -0.381029 -1.453070 0.395870 6 1 0 0.009236 -1.184585 1.391856 7 1 0 -0.324989 -2.531599 0.193936 8 6 0 -0.368536 1.464889 0.373865 9 1 0 -0.297101 2.533622 0.128473 10 1 0 -0.008063 1.237763 1.390791 11 6 0 1.541624 -0.680774 -0.242642 12 1 0 2.042352 -1.242446 0.562224 13 1 0 1.460778 -1.219190 -1.197747 14 6 0 1.557791 0.661127 -0.190065 15 1 0 1.527652 1.275861 -1.101685 16 1 0 2.052828 1.143096 0.668742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4841279 3.5611962 2.2368659 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 140.7988083109 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.001457 -0.000468 -0.011630 Ang= 1.34 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.121868741179 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0057 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 0.001485234 -0.000735354 -0.007505673 2 1 0.003380550 -0.004146218 0.000449988 3 6 0.000984294 -0.002429182 0.008883567 4 1 0.003463226 -0.004296290 -0.000383847 5 6 -0.015221226 0.009053790 -0.003428414 6 1 0.001879417 -0.002384853 0.003826178 7 1 0.003161367 -0.001938306 0.000017976 8 6 -0.013794102 0.011860651 0.002722237 9 1 0.002770296 -0.001920158 0.000162169 10 1 0.001948350 -0.002781932 -0.004616687 11 6 0.007145728 -0.006780610 -0.034972008 12 1 -0.000925665 0.003360285 -0.004191279 13 1 -0.000182399 0.004054181 -0.001055981 14 6 0.004928857 -0.008632616 0.035346989 15 1 0.000072977 0.004355030 0.000783104 16 1 -0.001096905 0.003361583 0.003961680 ------------------------------------------------------------------- Cartesian Forces: Max 0.035346989 RMS 0.008795477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038170120 RMS 0.004813020 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 --- -0.12316 -0.00374 0.00092 0.00456 0.00712 Eigenvalues --- 0.01052 0.01593 0.01701 0.01817 0.02196 Eigenvalues --- 0.02914 0.03604 0.03633 0.03780 0.04286 Eigenvalues --- 0.04473 0.05282 0.05677 0.05894 0.06104 Eigenvalues --- 0.06251 0.08501 0.08735 0.09514 0.10412 Eigenvalues --- 0.10684 0.12195 0.15474 0.32958 0.38449 Eigenvalues --- 0.38493 0.38593 0.38665 0.39436 0.40104 Eigenvalues --- 0.41202 0.41681 0.42213 0.43453 0.51792 Eigenvalues --- 0.53516 0.63355 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 A18 1 0.62928 0.52031 0.21314 0.20259 -0.19262 D5 A11 D8 D39 D43 1 -0.16125 -0.16091 -0.14734 0.14278 -0.11920 RFO step: Lambda0=2.055074745D-04 Lambda=-2.06966501D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.10055547 RMS(Int)= 0.00506009 Iteration 2 RMS(Cart)= 0.00672995 RMS(Int)= 0.00215784 Iteration 3 RMS(Cart)= 0.00002815 RMS(Int)= 0.00215775 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00215775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09110 -0.00132 0.00000 -0.00348 -0.00348 2.08763 R2 2.63501 0.00870 0.00000 -0.00221 -0.00291 2.63210 R3 2.59676 -0.00044 0.00000 0.00624 0.00529 2.60205 R4 2.09109 -0.00127 0.00000 -0.00329 -0.00329 2.08779 R5 2.60207 -0.00276 0.00000 -0.00094 -0.00073 2.60135 R6 2.08417 0.00007 0.00000 0.00480 0.00480 2.08897 R7 2.07624 0.00067 0.00000 0.00176 0.00176 2.07800 R8 4.09715 0.00052 0.00000 -0.17773 -0.17707 3.92008 R9 2.07656 0.00090 0.00000 0.00017 0.00017 2.07673 R10 2.08356 0.00003 0.00000 -0.00336 -0.00336 2.08020 R11 4.08583 0.00099 0.00000 0.01299 0.01285 4.09868 R12 2.08214 0.00129 0.00000 -0.00036 -0.00036 2.08179 R13 2.07754 0.00063 0.00000 -0.00239 -0.00239 2.07515 R14 2.53795 0.03817 0.00000 0.13123 0.13189 2.66984 R15 2.07858 0.00060 0.00000 -0.00438 -0.00438 2.07420 R16 2.08291 0.00112 0.00000 -0.00254 -0.00254 2.08037 A1 2.04414 -0.00098 0.00000 0.01607 0.01954 2.06368 A2 2.07819 -0.00238 0.00000 -0.00014 0.00317 2.08137 A3 2.15558 0.00338 0.00000 -0.01656 -0.02353 2.13205 A4 2.04192 -0.00086 0.00000 0.01524 0.01783 2.05975 A5 2.15995 0.00349 0.00000 -0.02154 -0.02720 2.13275 A6 2.07591 -0.00261 0.00000 0.00669 0.00966 2.08556 A7 2.10371 0.00067 0.00000 0.00665 0.00821 2.11192 A8 2.09320 0.00132 0.00000 -0.00716 -0.00989 2.08330 A9 1.88441 -0.00523 0.00000 -0.07473 -0.08255 1.80186 A10 1.96806 0.00090 0.00000 0.02096 0.02183 1.98989 A11 1.43583 0.00310 0.00000 0.09869 0.10163 1.53747 A12 1.82379 -0.00275 0.00000 -0.04321 -0.04341 1.78038 A13 2.08508 0.00100 0.00000 0.00292 -0.00151 2.08357 A14 2.10722 0.00092 0.00000 0.02723 0.02761 2.13483 A15 1.89600 -0.00453 0.00000 -0.10632 -0.11115 1.78485 A16 1.96607 0.00106 0.00000 0.02037 0.01959 1.98566 A17 1.81872 -0.00278 0.00000 -0.01980 -0.01925 1.79946 A18 1.44315 0.00234 0.00000 0.04863 0.05023 1.49338 A19 1.57709 -0.00192 0.00000 -0.00490 -0.00359 1.57350 A20 1.58699 -0.00079 0.00000 0.00948 0.01136 1.59835 A21 1.93377 -0.00207 0.00000 -0.00320 -0.00710 1.92667 A22 2.00246 -0.00126 0.00000 0.01103 0.01084 2.01330 A23 2.06607 0.00243 0.00000 -0.00126 -0.00018 2.06589 A24 2.12260 0.00085 0.00000 -0.00934 -0.00983 2.11277 A25 1.95080 -0.00238 0.00000 -0.03730 -0.04244 1.90836 A26 1.55479 -0.00093 0.00000 0.02271 0.02444 1.57923 A27 1.60517 -0.00157 0.00000 0.00025 0.00201 1.60718 A28 2.12426 0.00105 0.00000 -0.01010 -0.00986 2.11440 A29 2.06327 0.00218 0.00000 -0.00417 -0.00380 2.05948 A30 1.99729 -0.00107 0.00000 0.02428 0.02396 2.02125 D1 -0.00820 -0.00003 0.00000 -0.00056 -0.00147 -0.00967 D2 -3.03674 -0.00003 0.00000 -0.00521 -0.00528 -3.04201 D3 3.02199 -0.00003 0.00000 -0.00715 -0.00944 3.01255 D4 -0.00655 -0.00003 0.00000 -0.01181 -0.01324 -0.01979 D5 -2.48848 -0.00497 0.00000 -0.10034 -0.10205 -2.59052 D6 0.11353 0.00138 0.00000 -0.05103 -0.05130 0.06223 D7 2.19684 -0.00581 0.00000 -0.17725 -0.17659 2.02025 D8 0.76658 -0.00507 0.00000 -0.09457 -0.09496 0.67161 D9 -2.91460 0.00128 0.00000 -0.04525 -0.04421 -2.95882 D10 -0.83129 -0.00592 0.00000 -0.17148 -0.16951 -1.00080 D11 2.89350 -0.00110 0.00000 0.04045 0.03894 2.93244 D12 -0.80201 0.00531 0.00000 0.14960 0.14988 -0.65213 D13 0.81298 0.00573 0.00000 0.15392 0.14955 0.96253 D14 -0.13297 -0.00121 0.00000 0.03524 0.03463 -0.09834 D15 2.45470 0.00519 0.00000 0.14438 0.14556 2.60027 D16 -2.21349 0.00562 0.00000 0.14870 0.14524 -2.06825 D17 2.88126 0.00305 0.00000 0.13588 0.13313 3.01439 D18 -1.39928 0.00174 0.00000 0.14694 0.14405 -1.25523 D19 0.77436 0.00173 0.00000 0.14019 0.13651 0.91087 D20 0.79268 0.00158 0.00000 0.10181 0.10218 0.89486 D21 2.79532 0.00027 0.00000 0.11287 0.11310 2.90842 D22 -1.31423 0.00026 0.00000 0.10612 0.10557 -1.20866 D23 -1.15517 -0.00016 0.00000 0.05611 0.05768 -1.09749 D24 0.84747 -0.00148 0.00000 0.06718 0.06861 0.91608 D25 3.02111 -0.00149 0.00000 0.06042 0.06107 3.08218 D26 -0.65323 -0.00219 0.00000 -0.13180 -0.12924 -0.78247 D27 1.51158 -0.00207 0.00000 -0.14161 -0.13953 1.37205 D28 -2.77459 -0.00317 0.00000 -0.11662 -0.11462 -2.88920 D29 -2.89384 0.00102 0.00000 -0.06012 -0.06115 -2.95499 D30 -0.72903 0.00115 0.00000 -0.06993 -0.07144 -0.80047 D31 1.26799 0.00005 0.00000 -0.04495 -0.04653 1.22146 D32 1.44172 -0.00070 0.00000 -0.09267 -0.09259 1.34913 D33 -2.67665 -0.00057 0.00000 -0.10248 -0.10288 -2.77954 D34 -0.67964 -0.00167 0.00000 -0.07749 -0.07797 -0.75760 D35 -0.06782 -0.00021 0.00000 -0.00391 -0.00412 -0.07194 D36 -1.86712 0.00215 0.00000 -0.00069 -0.00005 -1.86717 D37 1.76219 -0.00256 0.00000 -0.03057 -0.03096 1.73123 D38 -1.85306 0.00226 0.00000 0.00486 0.00491 -1.84815 D39 2.63082 0.00462 0.00000 0.00807 0.00899 2.63980 D40 -0.02306 -0.00010 0.00000 -0.02180 -0.02192 -0.04498 D41 1.75994 -0.00228 0.00000 0.00087 -0.00002 1.75992 D42 -0.03937 0.00008 0.00000 0.00409 0.00406 -0.03531 D43 -2.69324 -0.00464 0.00000 -0.02579 -0.02685 -2.72010 Item Value Threshold Converged? Maximum Force 0.038170 0.000450 NO RMS Force 0.004813 0.000300 NO Maximum Displacement 0.333887 0.001800 NO RMS Displacement 0.103685 0.001200 NO Predicted change in Energy=-1.391245D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199314 1.276689 -0.695147 2 1 0 0.879267 1.961228 -1.233184 3 6 0 0.212005 1.295108 0.697521 4 1 0 0.909611 1.988268 1.200995 5 6 0 -0.523013 0.347011 -1.409235 6 1 0 -1.523727 0.021299 -1.070893 7 1 0 -0.367731 0.261295 -2.494467 8 6 0 -0.514510 0.399814 1.449571 9 1 0 -0.323168 0.322268 2.528964 10 1 0 -1.517456 0.058117 1.151080 11 6 0 0.222003 -1.463059 -0.722353 12 1 0 -0.555203 -2.001063 -1.288128 13 1 0 1.169999 -1.309635 -1.254928 14 6 0 0.178252 -1.509606 0.689023 15 1 0 1.093993 -1.426629 1.288439 16 1 0 -0.657625 -2.047053 1.162741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104724 0.000000 3 C 1.392847 2.148622 0.000000 4 H 2.146211 2.434519 1.104813 0.000000 5 C 1.376946 2.145479 2.424367 3.399917 0.000000 6 H 2.164731 3.092579 2.786152 3.866727 1.105437 7 H 2.142457 2.456748 3.404945 4.274399 1.099632 8 C 2.424514 3.402617 1.376573 2.147812 2.859306 9 H 3.402763 4.276189 2.141730 2.461463 3.943343 10 H 2.800137 3.879540 2.174142 3.101391 2.761809 11 C 2.739977 3.524016 3.102197 4.010453 2.074418 12 H 3.415344 4.214318 3.923792 4.925056 2.351415 13 H 2.818626 3.283830 3.393301 4.120136 2.373727 14 C 3.111239 4.029019 2.804930 3.610003 2.888164 15 H 3.470301 4.228743 2.921462 3.420989 3.610811 16 H 3.902992 4.916179 3.484641 4.329146 3.516351 6 7 8 9 10 6 H 0.000000 7 H 1.849456 0.000000 8 C 2.741265 3.949199 0.000000 9 H 3.806691 5.023999 1.098960 0.000000 10 H 2.222287 3.827945 1.100797 1.842461 0.000000 11 C 2.317838 2.541962 2.954658 3.749088 2.974801 12 H 2.252815 2.570732 3.641547 4.474583 3.334049 13 H 3.010218 2.523666 3.615813 4.382977 3.857724 14 C 2.887509 3.683585 2.168926 2.644346 2.355138 15 H 3.809909 4.392734 2.439086 2.570192 3.007158 16 H 3.165017 4.334476 2.467775 2.755378 2.274024 11 12 13 14 15 11 C 0.000000 12 H 1.101634 0.000000 13 H 1.098122 1.858897 0.000000 14 C 1.412821 2.165321 2.191460 0.000000 15 H 2.192026 3.112639 2.547191 1.097618 0.000000 16 H 2.160641 2.453439 3.119153 1.100885 1.862496 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 -1.183139 -0.849110 -0.246394 2 1 0 -1.794420 -1.471467 -0.924201 3 6 0 -1.371806 0.530714 -0.269034 4 1 0 -2.119040 0.940840 -0.971921 5 6 0 -0.175475 -1.439145 0.483298 6 1 0 0.103046 -1.056731 1.482386 7 1 0 0.042920 -2.506751 0.335950 8 6 0 -0.577702 1.391581 0.454334 9 1 0 -0.632193 2.471031 0.255514 10 1 0 -0.205390 1.143937 1.460222 11 6 0 1.539406 -0.540930 -0.262089 12 1 0 2.140009 -1.031339 0.520454 13 1 0 1.455470 -1.094669 -1.206652 14 6 0 1.412738 0.865795 -0.228260 15 1 0 1.260084 1.444349 -1.148444 16 1 0 1.885385 1.407367 0.605558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3928490 3.7604898 2.3690640 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 141.5608149988 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997975 0.003916 0.002113 -0.063453 Ang= 7.29 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114530154256 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -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 0.005567377 0.009416829 0.004571187 2 1 0.001366606 -0.002429005 0.000885892 3 6 0.002573575 0.006128502 -0.003707498 4 1 0.001197099 -0.002764291 -0.000387995 5 6 -0.009536317 -0.011048464 -0.003185738 6 1 0.001253284 0.001573466 0.000575451 7 1 0.000216063 -0.000570337 -0.000553114 8 6 -0.003955348 -0.012401563 0.002817604 9 1 0.000678570 -0.001208772 0.000316483 10 1 0.000714160 0.000495123 -0.002486451 11 6 -0.002500298 0.004511859 0.025494613 12 1 0.001196016 -0.001092928 0.000408731 13 1 0.001327482 -0.001250397 0.002470903 14 6 -0.000881089 0.007332400 -0.026007848 15 1 -0.000467924 0.001429226 -0.001921888 16 1 0.001250745 0.001878354 0.000709670 ------------------------------------------------------------------- Cartesian Forces: Max 0.026007848 RMS 0.006554477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028279554 RMS 0.003695431 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 --- -0.12405 -0.00424 0.00179 0.00491 0.00695 Eigenvalues --- 0.01018 0.01676 0.01791 0.01982 0.02191 Eigenvalues --- 0.02952 0.03579 0.03711 0.03793 0.04169 Eigenvalues --- 0.04524 0.05239 0.05309 0.05394 0.05691 Eigenvalues --- 0.06195 0.08171 0.08354 0.09320 0.10401 Eigenvalues --- 0.10658 0.12014 0.14888 0.35134 0.38429 Eigenvalues --- 0.38495 0.38593 0.38664 0.39160 0.40102 Eigenvalues --- 0.41319 0.41676 0.42214 0.43902 0.50925 Eigenvalues --- 0.54955 0.62862 Eigenvectors required to have negative eigenvalues: R11 R8 A18 D15 D12 1 0.62058 0.54432 -0.19460 0.18918 0.18014 A11 D5 D39 D8 D43 1 -0.17427 -0.14410 0.14163 -0.13393 -0.11497 RFO step: Lambda0=5.868987447D-04 Lambda=-1.15021977D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.09182061 RMS(Int)= 0.00391769 Iteration 2 RMS(Cart)= 0.00509293 RMS(Int)= 0.00125585 Iteration 3 RMS(Cart)= 0.00001218 RMS(Int)= 0.00125582 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08763 -0.00110 0.00000 -0.00591 -0.00591 2.08172 R2 2.63210 -0.00245 0.00000 0.01038 0.00960 2.64170 R3 2.60205 0.00956 0.00000 0.01483 0.01502 2.61707 R4 2.08779 -0.00116 0.00000 -0.00494 -0.00494 2.08285 R5 2.60135 0.00543 0.00000 0.00047 -0.00049 2.60085 R6 2.08897 -0.00142 0.00000 -0.01126 -0.01126 2.07772 R7 2.07800 0.00062 0.00000 0.00051 0.00051 2.07852 R8 3.92008 -0.00239 0.00000 0.16285 0.16199 4.08207 R9 2.07673 0.00051 0.00000 0.00297 0.00297 2.07970 R10 2.08020 -0.00013 0.00000 0.00673 0.00673 2.08693 R11 4.09868 -0.00913 0.00000 -0.17324 -0.17190 3.92677 R12 2.08179 -0.00052 0.00000 0.00102 0.00102 2.08281 R13 2.07515 -0.00023 0.00000 0.00425 0.00425 2.07940 R14 2.66984 -0.02828 0.00000 -0.07629 -0.07539 2.59445 R15 2.07420 -0.00133 0.00000 0.00253 0.00253 2.07673 R16 2.08037 -0.00156 0.00000 0.00057 0.00057 2.08094 A1 2.06368 0.00076 0.00000 0.01632 0.01682 2.08050 A2 2.08137 0.00127 0.00000 0.02546 0.02664 2.10800 A3 2.13205 -0.00224 0.00000 -0.04436 -0.04647 2.08557 A4 2.05975 0.00081 0.00000 0.02251 0.02396 2.08371 A5 2.13275 -0.00112 0.00000 -0.04125 -0.04464 2.08811 A6 2.08556 0.00009 0.00000 0.01538 0.01651 2.10207 A7 2.11192 0.00054 0.00000 0.01960 0.01779 2.12971 A8 2.08330 -0.00004 0.00000 0.01227 0.01096 2.09426 A9 1.80186 -0.00430 0.00000 -0.08409 -0.08549 1.71637 A10 1.98989 0.00008 0.00000 0.00704 0.00634 1.99622 A11 1.53747 0.00211 0.00000 -0.01037 -0.01123 1.52623 A12 1.78038 0.00132 0.00000 0.01609 0.01881 1.79919 A13 2.08357 -0.00013 0.00000 0.01898 0.01959 2.10316 A14 2.13483 0.00043 0.00000 -0.02927 -0.02939 2.10545 A15 1.78485 -0.00354 0.00000 -0.02091 -0.02466 1.76019 A16 1.98566 0.00062 0.00000 0.01621 0.01614 2.00179 A17 1.79946 0.00048 0.00000 -0.01572 -0.01404 1.78542 A18 1.49338 0.00126 0.00000 0.02135 0.02246 1.51584 A19 1.57350 -0.00032 0.00000 0.01888 0.02067 1.59416 A20 1.59835 0.00069 0.00000 0.03647 0.03730 1.63564 A21 1.92667 0.00201 0.00000 -0.05011 -0.05374 1.87293 A22 2.01330 0.00089 0.00000 0.00500 0.00422 2.01753 A23 2.06589 -0.00105 0.00000 0.00976 0.00985 2.07575 A24 2.11277 -0.00086 0.00000 -0.01506 -0.01397 2.09880 A25 1.90836 0.00602 0.00000 0.02718 0.02562 1.93397 A26 1.57923 -0.00288 0.00000 -0.02895 -0.02807 1.55115 A27 1.60718 -0.00299 0.00000 -0.02727 -0.02717 1.58002 A28 2.11440 0.00006 0.00000 0.00278 0.00285 2.11724 A29 2.05948 -0.00072 0.00000 0.02255 0.02295 2.08243 A30 2.02125 0.00047 0.00000 -0.01487 -0.01562 2.00564 D1 -0.00967 0.00014 0.00000 0.00277 0.00403 -0.00563 D2 -3.04201 0.00246 0.00000 0.03736 0.04021 -3.00180 D3 3.01255 -0.00189 0.00000 -0.02060 -0.02003 2.99252 D4 -0.01979 0.00043 0.00000 0.01399 0.01615 -0.00365 D5 -2.59052 -0.00128 0.00000 -0.15627 -0.15656 -2.74708 D6 0.06223 0.00011 0.00000 -0.06361 -0.06265 -0.00041 D7 2.02025 -0.00128 0.00000 -0.09681 -0.09354 1.92671 D8 0.67161 0.00081 0.00000 -0.13201 -0.13135 0.54026 D9 -2.95882 0.00220 0.00000 -0.03935 -0.03744 -2.99626 D10 -1.00080 0.00081 0.00000 -0.07255 -0.06833 -1.06914 D11 2.93244 -0.00269 0.00000 0.08792 0.08652 3.01896 D12 -0.65213 -0.00010 0.00000 0.10797 0.10775 -0.54438 D13 0.96253 -0.00074 0.00000 0.11315 0.11241 1.07495 D14 -0.09834 -0.00038 0.00000 0.12265 0.12269 0.02435 D15 2.60027 0.00221 0.00000 0.14270 0.14392 2.74419 D16 -2.06825 0.00157 0.00000 0.14788 0.14858 -1.91967 D17 3.01439 0.00113 0.00000 0.09688 0.09720 3.11159 D18 -1.25523 0.00202 0.00000 0.10307 0.10398 -1.15125 D19 0.91087 0.00197 0.00000 0.08921 0.08992 1.00079 D20 0.89486 0.00048 0.00000 0.08810 0.08742 0.98228 D21 2.90842 0.00137 0.00000 0.09429 0.09420 3.00263 D22 -1.20866 0.00132 0.00000 0.08043 0.08014 -1.12852 D23 -1.09749 -0.00014 0.00000 0.08220 0.08238 -1.01511 D24 0.91608 0.00075 0.00000 0.08839 0.08916 1.00524 D25 3.08218 0.00070 0.00000 0.07453 0.07510 -3.12591 D26 -0.78247 -0.00236 0.00000 -0.09782 -0.09744 -0.87991 D27 1.37205 -0.00206 0.00000 -0.10056 -0.10053 1.27153 D28 -2.88920 -0.00181 0.00000 -0.11747 -0.11691 -3.00611 D29 -2.95499 -0.00089 0.00000 -0.10321 -0.10312 -3.05811 D30 -0.80047 -0.00059 0.00000 -0.10595 -0.10620 -0.90667 D31 1.22146 -0.00033 0.00000 -0.12286 -0.12259 1.09887 D32 1.34913 -0.00181 0.00000 -0.12430 -0.12416 1.22497 D33 -2.77954 -0.00151 0.00000 -0.12704 -0.12724 -2.90678 D34 -0.75760 -0.00126 0.00000 -0.14395 -0.14363 -0.90123 D35 -0.07194 -0.00036 0.00000 -0.00207 -0.00192 -0.07385 D36 -1.86717 -0.00095 0.00000 0.01428 0.01447 -1.85270 D37 1.73123 -0.00060 0.00000 -0.00760 -0.00765 1.72358 D38 -1.84815 -0.00071 0.00000 0.00127 0.00189 -1.84625 D39 2.63980 -0.00130 0.00000 0.01762 0.01828 2.65808 D40 -0.04498 -0.00095 0.00000 -0.00426 -0.00384 -0.04882 D41 1.75992 0.00152 0.00000 0.00049 0.00041 1.76033 D42 -0.03531 0.00093 0.00000 0.01685 0.01679 -0.01852 D43 -2.72010 0.00127 0.00000 -0.00503 -0.00532 -2.72542 Item Value Threshold Converged? Maximum Force 0.028280 0.000450 NO RMS Force 0.003695 0.000300 NO Maximum Displacement 0.346864 0.001800 NO RMS Displacement 0.093540 0.001200 NO Predicted change in Energy=-7.295280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221919 1.273221 -0.703032 2 1 0 0.955501 1.888919 -1.247360 3 6 0 0.253197 1.251008 0.694367 4 1 0 1.013373 1.844608 1.227856 5 6 0 -0.609684 0.397160 -1.380441 6 1 0 -1.563370 0.052347 -0.955653 7 1 0 -0.542456 0.310420 -2.474856 8 6 0 -0.544897 0.363021 1.379028 9 1 0 -0.449053 0.252065 2.469750 10 1 0 -1.521044 0.050911 0.967528 11 6 0 0.257631 -1.456350 -0.688731 12 1 0 -0.486080 -2.044193 -1.250979 13 1 0 1.214753 -1.283663 -1.203424 14 6 0 0.198547 -1.448225 0.682898 15 1 0 1.098905 -1.288136 1.292352 16 1 0 -0.615234 -1.989064 1.190698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101598 0.000000 3 C 1.397926 2.161126 0.000000 4 H 2.163611 2.476288 1.102197 0.000000 5 C 1.384893 2.166300 2.403840 3.395972 0.000000 6 H 2.177523 3.130942 2.731167 3.823547 1.099481 7 H 2.156528 2.498455 3.400256 4.299350 1.099903 8 C 2.398217 3.387842 1.376312 2.155495 2.760440 9 H 3.399927 4.297553 2.154768 2.493428 3.856270 10 H 2.706055 3.797008 2.159347 3.115829 2.542326 11 C 2.729842 3.462646 3.040193 3.891115 2.160138 12 H 3.436095 4.188979 3.897340 4.849305 2.447906 13 H 2.788148 3.183460 3.309193 3.967084 2.486980 14 C 3.054115 3.928792 2.699811 3.435646 2.883756 15 H 3.363215 4.069936 2.742273 3.134575 3.592119 16 H 3.863876 4.842528 3.390956 4.165426 3.507827 6 7 8 9 10 6 H 0.000000 7 H 1.848471 0.000000 8 C 2.566035 3.854243 0.000000 9 H 3.607627 4.945832 1.100532 0.000000 10 H 1.923647 3.588173 1.104358 1.856421 0.000000 11 C 2.379801 2.636637 2.868761 3.659793 2.859845 12 H 2.375553 2.654290 3.565820 4.372413 3.222170 13 H 3.092616 2.691732 3.532279 4.314964 3.738810 14 C 2.835651 3.689624 2.077960 2.550139 2.299003 15 H 3.733380 4.409229 2.331506 2.480858 2.960184 16 H 3.110167 4.327725 2.360660 2.585778 2.243165 11 12 13 14 15 11 C 0.000000 12 H 1.102174 0.000000 13 H 1.100369 1.863733 0.000000 14 C 1.372925 2.136299 2.148945 0.000000 15 H 2.158872 3.090685 2.498467 1.098957 0.000000 16 H 2.139610 2.445712 3.094876 1.101184 1.854698 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 -1.316836 -0.601592 -0.293364 2 1 0 -1.962482 -1.089782 -1.040580 3 6 0 -1.190718 0.790573 -0.306339 4 1 0 -1.734107 1.375822 -1.065977 5 6 0 -0.503296 -1.352197 0.538906 6 1 0 -0.139234 -0.965744 1.501700 7 1 0 -0.497143 -2.449139 0.458490 8 6 0 -0.263910 1.397694 0.510158 9 1 0 -0.071272 2.478239 0.429630 10 1 0 0.005276 0.952387 1.484246 11 6 0 1.406515 -0.789649 -0.299163 12 1 0 1.942226 -1.402950 0.443578 13 1 0 1.207469 -1.278495 -1.264679 14 6 0 1.499402 0.577980 -0.222452 15 1 0 1.395589 1.208472 -1.116549 16 1 0 2.066743 1.034338 0.603664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4720762 3.8260856 2.4865980 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 142.5106428220 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995036 -0.008232 0.002768 0.099139 Ang= -11.42 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113613902888 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -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 -0.004640096 -0.003264229 -0.004781841 2 1 -0.000610414 -0.001424108 -0.000003909 3 6 0.003361995 0.005807582 -0.000094373 4 1 -0.000394241 -0.000796503 -0.000808369 5 6 0.007078866 0.002427549 -0.004797885 6 1 -0.000278538 0.000131928 -0.001193023 7 1 0.000931142 -0.000891766 0.001110650 8 6 -0.007038401 -0.000611425 0.008371375 9 1 0.000431770 -0.000246587 -0.001045855 10 1 -0.001168147 0.002381527 0.003955173 11 6 0.000256494 -0.002372790 -0.008862801 12 1 0.000366954 0.003423207 -0.001765429 13 1 -0.002285310 0.002195747 -0.000727592 14 6 0.001505181 -0.003698720 0.010497661 15 1 0.002245793 -0.001443555 -0.000721459 16 1 0.000236951 -0.001617859 0.000867674 ------------------------------------------------------------------- Cartesian Forces: Max 0.010497661 RMS 0.003471299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013464817 RMS 0.002808635 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 --- -0.12444 0.00097 0.00351 0.00656 0.00947 Eigenvalues --- 0.01045 0.01670 0.01786 0.01921 0.02202 Eigenvalues --- 0.03123 0.03559 0.03753 0.03809 0.04097 Eigenvalues --- 0.04931 0.04969 0.05235 0.05347 0.05714 Eigenvalues --- 0.06329 0.07892 0.08194 0.09333 0.10362 Eigenvalues --- 0.10605 0.12293 0.14508 0.35772 0.38417 Eigenvalues --- 0.38497 0.38593 0.38663 0.39046 0.40123 Eigenvalues --- 0.41353 0.41686 0.42236 0.44025 0.50531 Eigenvalues --- 0.55987 0.62817 Eigenvectors required to have negative eigenvalues: R11 R8 D15 A18 D12 1 0.60488 0.55396 0.19871 -0.19230 0.18748 A11 D5 D8 D39 D43 1 -0.17197 -0.15803 -0.14680 0.14200 -0.11434 RFO step: Lambda0=2.403748451D-05 Lambda=-4.85821980D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05913764 RMS(Int)= 0.00174004 Iteration 2 RMS(Cart)= 0.00194300 RMS(Int)= 0.00063854 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00063854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08172 -0.00120 0.00000 -0.00071 -0.00071 2.08101 R2 2.64170 0.00756 0.00000 0.00409 0.00439 2.64609 R3 2.61707 -0.00443 0.00000 -0.01185 -0.01198 2.60508 R4 2.08285 -0.00109 0.00000 -0.00132 -0.00132 2.08153 R5 2.60085 0.00883 0.00000 0.01468 0.01513 2.61598 R6 2.07772 -0.00026 0.00000 0.00278 0.00278 2.08050 R7 2.07852 -0.00098 0.00000 -0.00282 -0.00282 2.07569 R8 4.08207 -0.00236 0.00000 -0.08755 -0.08846 3.99361 R9 2.07970 -0.00097 0.00000 -0.00411 -0.00411 2.07560 R10 2.08693 -0.00111 0.00000 -0.00883 -0.00883 2.07810 R11 3.92677 0.00779 0.00000 0.09956 0.10025 4.02703 R12 2.08281 -0.00117 0.00000 -0.00468 -0.00468 2.07812 R13 2.07940 -0.00130 0.00000 -0.00035 -0.00035 2.07905 R14 2.59445 0.01346 0.00000 0.01319 0.01289 2.60734 R15 2.07673 0.00123 0.00000 0.00311 0.00311 2.07984 R16 2.08094 0.00102 0.00000 -0.00207 -0.00207 2.07887 A1 2.08050 -0.00164 0.00000 -0.01697 -0.01733 2.06318 A2 2.10800 -0.00309 0.00000 -0.01934 -0.01946 2.08855 A3 2.08557 0.00460 0.00000 0.03154 0.03153 2.11710 A4 2.08371 -0.00212 0.00000 -0.02569 -0.02610 2.05760 A5 2.08811 0.00328 0.00000 0.04144 0.04198 2.13009 A6 2.10207 -0.00130 0.00000 -0.02127 -0.02207 2.08000 A7 2.12971 -0.00059 0.00000 -0.00202 -0.00205 2.12766 A8 2.09426 0.00146 0.00000 0.00256 0.00245 2.09671 A9 1.71637 -0.00271 0.00000 -0.02217 -0.02179 1.69458 A10 1.99622 -0.00043 0.00000 -0.00128 -0.00120 1.99503 A11 1.52623 0.00113 0.00000 0.03606 0.03573 1.56197 A12 1.79919 0.00040 0.00000 -0.01008 -0.01011 1.78908 A13 2.10316 0.00172 0.00000 -0.02606 -0.02727 2.07589 A14 2.10545 -0.00047 0.00000 0.03759 0.03854 2.14398 A15 1.76019 -0.00529 0.00000 -0.06201 -0.06162 1.69857 A16 2.00179 -0.00133 0.00000 -0.00086 -0.00113 2.00067 A17 1.78542 0.00184 0.00000 -0.00066 -0.00349 1.78194 A18 1.51584 0.00382 0.00000 0.04725 0.04856 1.56440 A19 1.59416 -0.00334 0.00000 -0.01965 -0.02140 1.57277 A20 1.63564 -0.00426 0.00000 -0.05631 -0.05553 1.58012 A21 1.87293 0.00554 0.00000 0.05067 0.04958 1.92251 A22 2.01753 -0.00064 0.00000 -0.01674 -0.01778 1.99975 A23 2.07575 0.00266 0.00000 0.04609 0.04606 2.12180 A24 2.09880 -0.00129 0.00000 -0.02023 -0.01943 2.07937 A25 1.93397 -0.00227 0.00000 -0.00871 -0.00771 1.92626 A26 1.55115 0.00311 0.00000 0.01583 0.01488 1.56604 A27 1.58002 0.00044 0.00000 0.00953 0.00921 1.58923 A28 2.11724 -0.00307 0.00000 -0.04138 -0.04146 2.07578 A29 2.08243 0.00247 0.00000 0.03102 0.03100 2.11343 A30 2.00564 0.00015 0.00000 0.00414 0.00409 2.00973 D1 -0.00563 -0.00021 0.00000 -0.00174 -0.00102 -0.00665 D2 -3.00180 0.00099 0.00000 0.04301 0.04348 -2.95832 D3 2.99252 -0.00151 0.00000 -0.04070 -0.03954 2.95298 D4 -0.00365 -0.00031 0.00000 0.00405 0.00495 0.00131 D5 -2.74708 -0.00062 0.00000 -0.01485 -0.01447 -2.76155 D6 -0.00041 0.00063 0.00000 -0.01734 -0.01710 -0.01751 D7 1.92671 -0.00015 0.00000 -0.04348 -0.04290 1.88381 D8 0.54026 0.00056 0.00000 0.02445 0.02435 0.56461 D9 -2.99626 0.00182 0.00000 0.02196 0.02172 -2.97454 D10 -1.06914 0.00103 0.00000 -0.00418 -0.00409 -1.07322 D11 3.01896 -0.00173 0.00000 -0.08469 -0.08345 2.93551 D12 -0.54438 -0.00225 0.00000 -0.05547 -0.05483 -0.59921 D13 1.07495 -0.00102 0.00000 -0.02862 -0.02804 1.04691 D14 0.02435 -0.00046 0.00000 -0.03917 -0.03816 -0.01381 D15 2.74419 -0.00097 0.00000 -0.00994 -0.00954 2.73465 D16 -1.91967 0.00026 0.00000 0.01691 0.01725 -1.90241 D17 3.11159 -0.00001 0.00000 0.01002 0.00911 3.12070 D18 -1.15125 -0.00118 0.00000 -0.01165 -0.01145 -1.16270 D19 1.00079 -0.00278 0.00000 -0.04269 -0.04335 0.95744 D20 0.98228 0.00053 0.00000 0.00770 0.00723 0.98951 D21 3.00263 -0.00064 0.00000 -0.01397 -0.01333 2.98929 D22 -1.12852 -0.00224 0.00000 -0.04501 -0.04523 -1.17375 D23 -1.01511 0.00068 0.00000 0.00111 0.00072 -1.01439 D24 1.00524 -0.00049 0.00000 -0.02056 -0.01984 0.98540 D25 -3.12591 -0.00209 0.00000 -0.05159 -0.05174 3.10554 D26 -0.87991 0.00299 0.00000 0.01001 0.01057 -0.86934 D27 1.27153 0.00049 0.00000 -0.03021 -0.02989 1.24164 D28 -3.00611 0.00064 0.00000 -0.02621 -0.02571 -3.03183 D29 -3.05811 0.00251 0.00000 0.06348 0.06351 -2.99460 D30 -0.90667 0.00001 0.00000 0.02327 0.02306 -0.88361 D31 1.09887 0.00016 0.00000 0.02726 0.02723 1.12610 D32 1.22497 0.00298 0.00000 0.05425 0.05401 1.27899 D33 -2.90678 0.00048 0.00000 0.01404 0.01356 -2.89322 D34 -0.90123 0.00063 0.00000 0.01803 0.01773 -0.88350 D35 -0.07385 0.00154 0.00000 0.02784 0.02784 -0.04601 D36 -1.85270 0.00074 0.00000 0.03509 0.03513 -1.81757 D37 1.72358 0.00187 0.00000 0.05017 0.05060 1.77418 D38 -1.84625 0.00100 0.00000 0.00016 -0.00054 -1.84679 D39 2.65808 0.00020 0.00000 0.00740 0.00675 2.66484 D40 -0.04882 0.00133 0.00000 0.02249 0.02222 -0.02660 D41 1.76033 -0.00060 0.00000 -0.01758 -0.01788 1.74245 D42 -0.01852 -0.00140 0.00000 -0.01033 -0.01059 -0.02911 D43 -2.72542 -0.00027 0.00000 0.00475 0.00487 -2.72055 Item Value Threshold Converged? Maximum Force 0.013465 0.000450 NO RMS Force 0.002809 0.000300 NO Maximum Displacement 0.258176 0.001800 NO RMS Displacement 0.058885 0.001200 NO Predicted change in Energy=-2.638928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212936 1.234556 -0.704396 2 1 0 0.995191 1.807112 -1.226845 3 6 0 0.214675 1.236762 0.695853 4 1 0 1.004547 1.807563 1.209261 5 6 0 -0.596621 0.376977 -1.418243 6 1 0 -1.582733 0.061135 -1.044184 7 1 0 -0.472461 0.278111 -2.505124 8 6 0 -0.588867 0.383700 1.432701 9 1 0 -0.410940 0.286018 2.512143 10 1 0 -1.592728 0.077721 1.104149 11 6 0 0.234136 -1.427297 -0.696722 12 1 0 -0.484575 -2.001656 -1.299131 13 1 0 1.183886 -1.205613 -1.205873 14 6 0 0.200115 -1.448192 0.682445 15 1 0 1.131592 -1.269599 1.240819 16 1 0 -0.566145 -2.023246 1.223146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101225 0.000000 3 C 1.400251 2.152039 0.000000 4 H 2.148736 2.436124 1.101499 0.000000 5 C 1.378551 2.148438 2.422155 3.393242 0.000000 6 H 2.171820 3.118893 2.764146 3.849941 1.100951 7 H 2.151088 2.475044 3.411367 4.279887 1.098409 8 C 2.435986 3.407129 1.384319 2.148553 2.850962 9 H 3.411021 4.274455 2.143412 2.452796 3.935821 10 H 2.805267 3.888656 2.185586 3.122377 2.728413 11 C 2.661949 3.364764 3.006136 3.832836 2.113328 12 H 3.363525 4.086765 3.867333 4.797882 2.384248 13 H 2.673696 3.018701 3.243629 3.865782 2.391631 14 C 3.020038 3.856752 2.685026 3.394788 2.894637 15 H 3.301300 3.946406 2.723889 3.079946 3.573310 16 H 3.864668 4.807480 3.393430 4.140334 3.569164 6 7 8 9 10 6 H 0.000000 7 H 1.847737 0.000000 8 C 2.688266 3.940960 0.000000 9 H 3.751151 5.017651 1.098360 0.000000 10 H 2.148420 3.784442 1.099685 1.849989 0.000000 11 C 2.374273 2.584185 2.914016 3.694373 2.974163 12 H 2.350757 2.579128 3.628183 4.445750 3.365645 13 H 3.047126 2.575456 3.553962 4.311854 3.833110 14 C 2.904800 3.686879 2.131010 2.593968 2.391763 15 H 3.789413 4.358954 2.393783 2.532907 3.042346 16 H 3.243282 4.382353 2.416158 2.649209 2.341388 11 12 13 14 15 11 C 0.000000 12 H 1.099695 0.000000 13 H 1.100184 1.850984 0.000000 14 C 1.379745 2.168356 2.142988 0.000000 15 H 2.141112 3.098265 2.448087 1.100602 0.000000 16 H 2.163676 2.523688 3.103428 1.100090 1.857581 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 -1.205350 -0.746402 -0.292543 2 1 0 -1.744759 -1.291110 -1.083129 3 6 0 -1.255351 0.652934 -0.300541 4 1 0 -1.828246 1.143499 -1.103310 5 6 0 -0.339424 -1.427394 0.536206 6 1 0 -0.055337 -1.039004 1.526428 7 1 0 -0.201148 -2.510717 0.418760 8 6 0 -0.443378 1.421598 0.515666 9 1 0 -0.379263 2.503069 0.334822 10 1 0 -0.145484 1.107524 1.526568 11 6 0 1.454610 -0.647681 -0.263571 12 1 0 2.035452 -1.227342 0.468511 13 1 0 1.268533 -1.167722 -1.215063 14 6 0 1.427732 0.731513 -0.235288 15 1 0 1.247901 1.279907 -1.172437 16 1 0 1.969318 1.294486 0.539273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3142539 3.9225057 2.4767569 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 142.2994006767 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998467 0.006264 0.002803 -0.054916 Ang= 6.35 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112225142732 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -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 -0.001380252 0.001764734 0.003434697 2 1 0.000033456 0.000636007 -0.000208687 3 6 -0.003415069 -0.002219417 0.000853284 4 1 0.000095500 0.000541120 0.000401061 5 6 -0.002009022 0.000458661 -0.000694402 6 1 0.000306045 0.000527772 0.000742093 7 1 0.000615637 -0.000365973 -0.000433524 8 6 0.004236836 0.004177547 -0.003502140 9 1 -0.000617172 -0.000654403 0.000902435 10 1 0.001087851 0.000364319 -0.001745727 11 6 0.001388856 -0.003088985 -0.002142046 12 1 -0.001321224 0.000164644 0.001583648 13 1 0.000655504 -0.000521749 -0.000686053 14 6 0.001232758 -0.002798379 0.001516095 15 1 -0.000476566 0.000015495 0.001058389 16 1 -0.000433138 0.000998606 -0.001079123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004236836 RMS 0.001657753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005382906 RMS 0.001250032 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12294 0.00092 0.00349 0.00654 0.00958 Eigenvalues --- 0.01059 0.01666 0.01763 0.02199 0.02605 Eigenvalues --- 0.03185 0.03571 0.03711 0.03787 0.04201 Eigenvalues --- 0.04816 0.04864 0.05323 0.05367 0.05788 Eigenvalues --- 0.06297 0.07970 0.08783 0.09413 0.10326 Eigenvalues --- 0.10558 0.13024 0.14648 0.35773 0.38430 Eigenvalues --- 0.38497 0.38593 0.38681 0.39218 0.40246 Eigenvalues --- 0.41345 0.41698 0.42255 0.44018 0.51096 Eigenvalues --- 0.55955 0.63072 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 A18 1 -0.61620 -0.53768 -0.20663 -0.18277 0.17458 D5 A11 D8 D39 D43 1 0.17169 0.16139 0.15114 -0.14507 0.11352 RFO step: Lambda0=8.451291025D-05 Lambda=-1.11834420D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03026480 RMS(Int)= 0.00051771 Iteration 2 RMS(Cart)= 0.00059664 RMS(Int)= 0.00021879 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00021879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08101 0.00045 0.00000 0.00047 0.00047 2.08148 R2 2.64609 -0.00250 0.00000 -0.00177 -0.00168 2.64441 R3 2.60508 0.00150 0.00000 0.00962 0.00958 2.61466 R4 2.08153 0.00054 0.00000 0.00045 0.00045 2.08198 R5 2.61598 -0.00538 0.00000 -0.00895 -0.00883 2.60715 R6 2.08050 -0.00017 0.00000 0.00027 0.00027 2.08076 R7 2.07569 0.00053 0.00000 0.00063 0.00063 2.07632 R8 3.99361 0.00303 0.00000 -0.01314 -0.01341 3.98020 R9 2.07560 0.00085 0.00000 0.00142 0.00142 2.07702 R10 2.07810 -0.00057 0.00000 0.00222 0.00222 2.08032 R11 4.02703 0.00155 0.00000 -0.00845 -0.00824 4.01879 R12 2.07812 -0.00009 0.00000 0.00082 0.00082 2.07894 R13 2.07905 0.00078 0.00000 -0.00042 -0.00042 2.07862 R14 2.60734 0.00088 0.00000 0.00624 0.00615 2.61349 R15 2.07984 0.00014 0.00000 -0.00201 -0.00201 2.07783 R16 2.07887 -0.00075 0.00000 -0.00057 -0.00057 2.07830 A1 2.06318 0.00043 0.00000 0.00223 0.00232 2.06549 A2 2.08855 0.00058 0.00000 -0.00352 -0.00340 2.08515 A3 2.11710 -0.00100 0.00000 0.00116 0.00095 2.11805 A4 2.05760 0.00102 0.00000 0.00904 0.00910 2.06670 A5 2.13009 -0.00174 0.00000 -0.01487 -0.01493 2.11517 A6 2.08000 0.00076 0.00000 0.00733 0.00731 2.08731 A7 2.12766 -0.00103 0.00000 -0.00740 -0.00764 2.12002 A8 2.09671 0.00009 0.00000 -0.00721 -0.00702 2.08969 A9 1.69458 0.00308 0.00000 0.03435 0.03420 1.72878 A10 1.99503 0.00065 0.00000 0.00812 0.00802 2.00304 A11 1.56197 -0.00114 0.00000 -0.00160 -0.00143 1.56054 A12 1.78908 -0.00143 0.00000 -0.01760 -0.01743 1.77165 A13 2.07589 0.00012 0.00000 0.02290 0.02240 2.09829 A14 2.14398 -0.00118 0.00000 -0.02590 -0.02545 2.11853 A15 1.69857 0.00452 0.00000 0.04534 0.04532 1.74389 A16 2.00067 0.00069 0.00000 -0.00281 -0.00295 1.99772 A17 1.78194 -0.00172 0.00000 0.00135 0.00010 1.78204 A18 1.56440 -0.00220 0.00000 -0.03716 -0.03670 1.52770 A19 1.57277 0.00062 0.00000 -0.00222 -0.00223 1.57054 A20 1.58012 0.00166 0.00000 0.01497 0.01496 1.59508 A21 1.92251 -0.00237 0.00000 0.00045 0.00013 1.92264 A22 1.99975 0.00041 0.00000 0.01094 0.01093 2.01067 A23 2.12180 -0.00091 0.00000 -0.02569 -0.02562 2.09618 A24 2.07937 0.00066 0.00000 0.01039 0.01028 2.08965 A25 1.92626 -0.00115 0.00000 -0.00914 -0.00902 1.91724 A26 1.56604 -0.00021 0.00000 0.00530 0.00527 1.57130 A27 1.58923 0.00062 0.00000 -0.00009 -0.00044 1.58879 A28 2.07578 0.00166 0.00000 0.02037 0.02032 2.09610 A29 2.11343 -0.00123 0.00000 -0.02221 -0.02220 2.09123 A30 2.00973 -0.00009 0.00000 0.00441 0.00443 2.01416 D1 -0.00665 0.00006 0.00000 0.00266 0.00280 -0.00385 D2 -2.95832 -0.00026 0.00000 -0.00734 -0.00729 -2.96561 D3 2.95298 0.00014 0.00000 0.00143 0.00165 2.95463 D4 0.00131 -0.00018 0.00000 -0.00857 -0.00844 -0.00713 D5 -2.76155 0.00059 0.00000 0.04509 0.04503 -2.71652 D6 -0.01751 -0.00015 0.00000 0.02751 0.02760 0.01009 D7 1.88381 0.00018 0.00000 0.02650 0.02664 1.91044 D8 0.56461 0.00053 0.00000 0.04574 0.04560 0.61021 D9 -2.97454 -0.00021 0.00000 0.02816 0.02817 -2.94637 D10 -1.07322 0.00011 0.00000 0.02715 0.02721 -1.04601 D11 2.93551 0.00081 0.00000 0.01922 0.01976 2.95527 D12 -0.59921 -0.00012 0.00000 0.00157 0.00179 -0.59742 D13 1.04691 -0.00001 0.00000 -0.01796 -0.01808 1.02883 D14 -0.01381 0.00046 0.00000 0.00896 0.00940 -0.00441 D15 2.73465 -0.00048 0.00000 -0.00869 -0.00856 2.72609 D16 -1.90241 -0.00036 0.00000 -0.02822 -0.02843 -1.93085 D17 3.12070 -0.00141 0.00000 -0.03407 -0.03408 3.08662 D18 -1.16270 -0.00099 0.00000 -0.02306 -0.02306 -1.18576 D19 0.95744 -0.00011 0.00000 -0.00509 -0.00515 0.95229 D20 0.98951 -0.00041 0.00000 -0.02870 -0.02874 0.96076 D21 2.98929 0.00001 0.00000 -0.01768 -0.01772 2.97157 D22 -1.17375 0.00089 0.00000 0.00028 0.00018 -1.17357 D23 -1.01439 -0.00068 0.00000 -0.03503 -0.03510 -1.04948 D24 0.98540 -0.00025 0.00000 -0.02402 -0.02408 0.96132 D25 3.10554 0.00063 0.00000 -0.00605 -0.00617 3.09937 D26 -0.86934 -0.00050 0.00000 0.02036 0.02078 -0.84856 D27 1.24164 0.00097 0.00000 0.04283 0.04313 1.28477 D28 -3.03183 0.00088 0.00000 0.04733 0.04767 -2.98416 D29 -2.99460 -0.00164 0.00000 -0.01937 -0.01929 -3.01388 D30 -0.88361 -0.00017 0.00000 0.00310 0.00307 -0.88055 D31 1.12610 -0.00026 0.00000 0.00760 0.00760 1.13370 D32 1.27899 -0.00168 0.00000 -0.00792 -0.00802 1.27097 D33 -2.89322 -0.00020 0.00000 0.01455 0.01433 -2.87888 D34 -0.88350 -0.00030 0.00000 0.01905 0.01887 -0.86463 D35 -0.04601 -0.00082 0.00000 -0.01667 -0.01671 -0.06272 D36 -1.81757 -0.00064 0.00000 -0.02743 -0.02739 -1.84496 D37 1.77418 -0.00151 0.00000 -0.03526 -0.03510 1.73908 D38 -1.84679 0.00055 0.00000 -0.00077 -0.00087 -1.84766 D39 2.66484 0.00073 0.00000 -0.01152 -0.01155 2.65329 D40 -0.02660 -0.00013 0.00000 -0.01935 -0.01926 -0.04586 D41 1.74245 0.00003 0.00000 0.00750 0.00740 1.74984 D42 -0.02911 0.00021 0.00000 -0.00326 -0.00328 -0.03239 D43 -2.72055 -0.00065 0.00000 -0.01109 -0.01100 -2.73154 Item Value Threshold Converged? Maximum Force 0.005383 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.101887 0.001800 NO RMS Displacement 0.030149 0.001200 NO Predicted change in Energy=-5.315815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201580 1.260025 -0.700240 2 1 0 0.955521 1.859641 -1.234353 3 6 0 0.219945 1.262895 0.698997 4 1 0 0.989622 1.861480 1.211950 5 6 0 -0.586345 0.369788 -1.408094 6 1 0 -1.573698 0.054677 -1.036286 7 1 0 -0.447031 0.261949 -2.492617 8 6 0 -0.554592 0.382170 1.425521 9 1 0 -0.402191 0.275030 2.508729 10 1 0 -1.547566 0.065229 1.071351 11 6 0 0.233309 -1.435631 -0.697574 12 1 0 -0.508454 -2.001488 -1.280560 13 1 0 1.184016 -1.238623 -1.214541 14 6 0 0.197344 -1.464009 0.684669 15 1 0 1.121217 -1.320579 1.263349 16 1 0 -0.600665 -2.018501 1.199699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101473 0.000000 3 C 1.399361 2.152910 0.000000 4 H 2.153887 2.446541 1.101738 0.000000 5 C 1.383621 2.151093 2.426433 3.401977 0.000000 6 H 2.171958 3.113531 2.772752 3.858719 1.101091 7 H 2.151620 2.470425 3.410741 4.283257 1.098740 8 C 2.421009 3.396806 1.379645 2.149085 2.833820 9 H 3.410607 4.285445 2.153615 2.477015 3.922294 10 H 2.761446 3.847289 2.167290 3.111849 2.676630 11 C 2.695845 3.415924 3.038525 3.884486 2.106231 12 H 3.387978 4.129610 3.886568 4.835221 2.375980 13 H 2.733666 3.106741 3.293729 3.941609 2.399714 14 C 3.055872 3.912049 2.727035 3.458989 2.890785 15 H 3.370599 4.047193 2.793765 3.185194 3.593010 16 H 3.873255 4.835939 3.419307 4.193259 3.536200 6 7 8 9 10 6 H 0.000000 7 H 1.852901 0.000000 8 C 2.684460 3.921458 0.000000 9 H 3.740069 5.001565 1.099110 0.000000 10 H 2.107825 3.735204 1.100857 1.849853 0.000000 11 C 2.366647 2.562581 2.903915 3.689255 2.924584 12 H 2.328568 2.568269 3.606499 4.421826 3.298873 13 H 3.051129 2.558420 3.552415 4.320872 3.793003 14 C 2.899083 3.672778 2.126651 2.590539 2.352191 15 H 3.800292 4.367045 2.394575 2.533320 3.013259 16 H 3.200701 4.342494 2.411709 2.648252 2.292384 11 12 13 14 15 11 C 0.000000 12 H 1.100127 0.000000 13 H 1.099960 1.857627 0.000000 14 C 1.383002 2.156191 2.152050 0.000000 15 H 2.155652 3.096924 2.480040 1.099538 0.000000 16 H 2.152880 2.482031 3.101911 1.099789 1.859038 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 -1.236733 -0.732460 -0.275557 2 1 0 -1.812417 -1.279620 -1.038739 3 6 0 -1.276038 0.666276 -0.289867 4 1 0 -1.877933 1.165895 -1.065709 5 6 0 -0.338435 -1.419340 0.521728 6 1 0 -0.045877 -1.042634 1.514151 7 1 0 -0.200430 -2.500209 0.380648 8 6 0 -0.424672 1.413070 0.498101 9 1 0 -0.344011 2.499201 0.350265 10 1 0 -0.111328 1.064079 1.494047 11 6 0 1.458113 -0.659147 -0.272458 12 1 0 2.029488 -1.229541 0.474845 13 1 0 1.286941 -1.177990 -1.227137 14 6 0 1.449790 0.723240 -0.232088 15 1 0 1.303113 1.300979 -1.156041 16 1 0 1.980304 1.250000 0.574519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731835 3.8631875 2.4515746 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 142.1961343073 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002128 -0.002959 0.004090 Ang= -0.63 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111766759263 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -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 -0.000587345 -0.000759318 0.001648085 2 1 0.000096564 0.000262801 -0.000017422 3 6 0.000882856 0.000377567 -0.003373642 4 1 -0.000019808 0.000330408 -0.000173332 5 6 0.000918045 0.000890329 0.001523046 6 1 0.000275565 0.000374399 0.000169867 7 1 -0.000259179 0.000106426 -0.000342596 8 6 -0.002183497 -0.002088477 0.000953841 9 1 0.000447735 -0.000107725 -0.000274598 10 1 -0.000398703 0.000712208 -0.000127757 11 6 0.000623667 -0.000362005 -0.000519282 12 1 -0.000372808 -0.000002220 0.000074281 13 1 0.000157967 -0.000449954 -0.000167618 14 6 0.000479553 0.000494078 0.000232851 15 1 -0.000089103 0.000164423 0.000006479 16 1 0.000028490 0.000057059 0.000387798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373642 RMS 0.000835067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002654680 RMS 0.000461515 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 --- -0.12411 0.00013 0.00528 0.00674 0.00758 Eigenvalues --- 0.01413 0.01713 0.01879 0.02204 0.02791 Eigenvalues --- 0.03284 0.03576 0.03793 0.03876 0.04284 Eigenvalues --- 0.04939 0.05080 0.05381 0.05472 0.05848 Eigenvalues --- 0.06241 0.08069 0.08756 0.09594 0.10334 Eigenvalues --- 0.10569 0.13089 0.14796 0.35838 0.38456 Eigenvalues --- 0.38499 0.38593 0.38682 0.39330 0.40255 Eigenvalues --- 0.41364 0.41700 0.42257 0.44078 0.51433 Eigenvalues --- 0.56075 0.63338 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 D5 1 0.61242 0.53930 0.20753 0.18367 -0.17629 A18 A11 D8 D39 D43 1 -0.17598 -0.16385 -0.15713 0.14488 -0.11137 RFO step: Lambda0=1.531775423D-06 Lambda=-5.36359824D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.06324452 RMS(Int)= 0.00253739 Iteration 2 RMS(Cart)= 0.00267335 RMS(Int)= 0.00068498 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00068496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08148 0.00022 0.00000 0.00377 0.00377 2.08525 R2 2.64441 -0.00265 0.00000 -0.00879 -0.00886 2.63555 R3 2.61466 -0.00144 0.00000 -0.01341 -0.01373 2.60094 R4 2.08198 0.00008 0.00000 0.00392 0.00392 2.08591 R5 2.60715 0.00173 0.00000 0.00210 0.00234 2.60949 R6 2.08076 -0.00030 0.00000 -0.01137 -0.01137 2.06939 R7 2.07632 0.00029 0.00000 -0.00150 -0.00150 2.07482 R8 3.98020 0.00055 0.00000 0.20420 0.20438 4.18458 R9 2.07702 -0.00020 0.00000 -0.00010 -0.00010 2.07692 R10 2.08032 0.00020 0.00000 0.00130 0.00130 2.08162 R11 4.01879 -0.00041 0.00000 -0.12987 -0.13000 3.88879 R12 2.07894 0.00021 0.00000 0.00037 0.00037 2.07931 R13 2.07862 0.00013 0.00000 -0.00504 -0.00504 2.07359 R14 2.61349 0.00029 0.00000 0.00472 0.00478 2.61828 R15 2.07783 -0.00005 0.00000 -0.00150 -0.00150 2.07632 R16 2.07830 0.00013 0.00000 0.00416 0.00416 2.08246 A1 2.06549 0.00006 0.00000 -0.01253 -0.01270 2.05279 A2 2.08515 0.00023 0.00000 -0.00038 -0.00074 2.08441 A3 2.11805 -0.00026 0.00000 0.01545 0.01581 2.13386 A4 2.06670 -0.00040 0.00000 -0.01721 -0.01784 2.04886 A5 2.11517 0.00024 0.00000 0.03693 0.03792 2.15308 A6 2.08731 0.00020 0.00000 -0.01837 -0.01874 2.06857 A7 2.12002 -0.00023 0.00000 0.03770 0.03676 2.15677 A8 2.08969 -0.00003 0.00000 -0.01169 -0.01276 2.07693 A9 1.72878 0.00060 0.00000 -0.01944 -0.02017 1.70861 A10 2.00304 0.00008 0.00000 0.00443 0.00318 2.00622 A11 1.56054 0.00002 0.00000 -0.03687 -0.03557 1.52497 A12 1.77165 -0.00023 0.00000 -0.01753 -0.01763 1.75402 A13 2.09829 -0.00001 0.00000 -0.04765 -0.04917 2.04911 A14 2.11853 -0.00021 0.00000 0.02629 0.02509 2.14362 A15 1.74389 -0.00032 0.00000 0.00811 0.00780 1.75169 A16 1.99772 0.00016 0.00000 0.01809 0.02024 2.01796 A17 1.78204 -0.00026 0.00000 -0.06984 -0.07092 1.71112 A18 1.52770 0.00077 0.00000 0.07910 0.07725 1.60495 A19 1.57054 0.00055 0.00000 -0.00567 -0.00657 1.56396 A20 1.59508 0.00020 0.00000 0.00315 0.00350 1.59858 A21 1.92264 -0.00076 0.00000 -0.03186 -0.03201 1.89063 A22 2.01067 -0.00002 0.00000 0.01418 0.01410 2.02478 A23 2.09618 -0.00028 0.00000 -0.02756 -0.02837 2.06781 A24 2.08965 0.00032 0.00000 0.02986 0.03003 2.11968 A25 1.91724 0.00001 0.00000 0.05310 0.05252 1.96976 A26 1.57130 0.00029 0.00000 -0.00938 -0.01032 1.56098 A27 1.58879 -0.00049 0.00000 -0.03757 -0.03708 1.55171 A28 2.09610 -0.00005 0.00000 0.02242 0.02227 2.11837 A29 2.09123 0.00024 0.00000 -0.01767 -0.01722 2.07401 A30 2.01416 -0.00012 0.00000 -0.00945 -0.00980 2.00437 D1 -0.00385 -0.00008 0.00000 0.00363 0.00314 -0.00070 D2 -2.96561 -0.00034 0.00000 -0.00290 -0.00346 -2.96907 D3 2.95463 0.00011 0.00000 0.01942 0.01851 2.97314 D4 -0.00713 -0.00014 0.00000 0.01289 0.01191 0.00478 D5 -2.71652 0.00021 0.00000 0.01528 0.01444 -2.70208 D6 0.01009 -0.00025 0.00000 0.10163 0.10158 0.11167 D7 1.91044 -0.00015 0.00000 0.06342 0.06331 1.97375 D8 0.61021 0.00003 0.00000 0.00054 -0.00001 0.61019 D9 -2.94637 -0.00043 0.00000 0.08689 0.08713 -2.85924 D10 -1.04601 -0.00033 0.00000 0.04868 0.04886 -0.99716 D11 2.95527 -0.00008 0.00000 -0.09415 -0.09373 2.86154 D12 -0.59742 -0.00022 0.00000 -0.09959 -0.10041 -0.69783 D13 1.02883 0.00046 0.00000 0.00505 0.00408 1.03291 D14 -0.00441 -0.00028 0.00000 -0.10097 -0.10058 -0.10498 D15 2.72609 -0.00042 0.00000 -0.10641 -0.10726 2.61883 D16 -1.93085 0.00026 0.00000 -0.00176 -0.00276 -1.93361 D17 3.08662 -0.00009 0.00000 -0.10713 -0.10669 2.97993 D18 -1.18576 -0.00009 0.00000 -0.09305 -0.09273 -1.27849 D19 0.95229 0.00015 0.00000 -0.06724 -0.06678 0.88551 D20 0.96076 0.00009 0.00000 -0.13708 -0.13703 0.82373 D21 2.97157 0.00009 0.00000 -0.12301 -0.12307 2.84850 D22 -1.17357 0.00033 0.00000 -0.09720 -0.09711 -1.27069 D23 -1.04948 0.00002 0.00000 -0.13202 -0.13205 -1.18153 D24 0.96132 0.00002 0.00000 -0.11795 -0.11809 0.84323 D25 3.09937 0.00026 0.00000 -0.09214 -0.09214 3.00723 D26 -0.84856 -0.00008 0.00000 0.00039 -0.00050 -0.84906 D27 1.28477 0.00000 0.00000 0.03288 0.03241 1.31718 D28 -2.98416 -0.00012 0.00000 0.02289 0.02284 -2.96132 D29 -3.01388 0.00015 0.00000 0.07379 0.07227 -2.94161 D30 -0.88055 0.00023 0.00000 0.10629 0.10518 -0.77537 D31 1.13370 0.00010 0.00000 0.09630 0.09561 1.22931 D32 1.27097 -0.00017 0.00000 0.04170 0.04223 1.31319 D33 -2.87888 -0.00009 0.00000 0.07420 0.07513 -2.80375 D34 -0.86463 -0.00022 0.00000 0.06421 0.06556 -0.79907 D35 -0.06272 0.00061 0.00000 0.04240 0.04327 -0.01945 D36 -1.84496 0.00026 0.00000 0.00753 0.00761 -1.83735 D37 1.73908 0.00012 0.00000 0.02196 0.02223 1.76131 D38 -1.84766 0.00057 0.00000 0.08482 0.08509 -1.76257 D39 2.65329 0.00022 0.00000 0.04995 0.04944 2.70272 D40 -0.04586 0.00007 0.00000 0.06438 0.06405 0.01819 D41 1.74984 0.00052 0.00000 0.04026 0.04063 1.79047 D42 -0.03239 0.00016 0.00000 0.00538 0.00497 -0.02742 D43 -2.73154 0.00002 0.00000 0.01981 0.01959 -2.71196 Item Value Threshold Converged? Maximum Force 0.002655 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.239450 0.001800 NO RMS Displacement 0.063661 0.001200 NO Predicted change in Energy=-3.406378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178582 1.283889 -0.706705 2 1 0 0.925784 1.924973 -1.205047 3 6 0 0.190136 1.241222 0.687264 4 1 0 0.948001 1.852070 1.207755 5 6 0 -0.585116 0.423074 -1.461766 6 1 0 -1.572575 0.062143 -1.155428 7 1 0 -0.363382 0.313596 -2.531501 8 6 0 -0.550126 0.339135 1.425564 9 1 0 -0.275480 0.203206 2.481036 10 1 0 -1.580958 0.054730 1.161183 11 6 0 0.239298 -1.478530 -0.682180 12 1 0 -0.551501 -2.030016 -1.212471 13 1 0 1.177071 -1.333339 -1.233139 14 6 0 0.200068 -1.435301 0.702121 15 1 0 1.111499 -1.279434 1.295615 16 1 0 -0.609290 -1.967366 1.227702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103469 0.000000 3 C 1.394670 2.142320 0.000000 4 H 2.140092 2.414006 1.103814 0.000000 5 C 1.376356 2.145792 2.426667 3.393939 0.000000 6 H 2.181872 3.116793 2.809429 3.891243 1.095075 7 H 2.136603 2.453154 3.395191 4.250725 1.097945 8 C 2.443389 3.407831 1.380882 2.140280 2.888762 9 H 3.396431 4.242019 2.124121 2.415967 3.961049 10 H 2.845316 3.921813 2.183836 3.102940 2.829708 11 C 2.763195 3.511194 3.045463 3.894484 2.214387 12 H 3.430858 4.221891 3.854870 4.814207 2.465954 13 H 2.850263 3.268108 3.360113 4.019610 2.498511 14 C 3.062556 3.931336 2.676583 3.409087 2.958459 15 H 3.383822 4.068910 2.751856 3.137000 3.657894 16 H 3.864368 4.839941 3.350551 4.124760 3.598337 6 7 8 9 10 6 H 0.000000 7 H 1.849041 0.000000 8 C 2.789919 3.961552 0.000000 9 H 3.863447 5.014523 1.099058 0.000000 10 H 2.316639 3.896848 1.101544 1.862345 0.000000 11 C 2.424979 2.644792 2.893040 3.619277 3.010350 12 H 2.328728 2.695876 3.545717 4.324982 3.322677 13 H 3.084471 2.602140 3.584562 4.273871 3.907204 14 C 2.972388 3.719198 2.057859 2.464830 2.367062 15 H 3.874493 4.399981 2.323284 2.350990 3.007888 16 H 3.275078 4.403960 2.315728 2.528569 2.244423 11 12 13 14 15 11 C 0.000000 12 H 1.100322 0.000000 13 H 1.097294 1.863799 0.000000 14 C 1.385532 2.141076 2.170292 0.000000 15 H 2.170725 3.101522 2.530178 1.098743 0.000000 16 H 2.146325 2.441661 3.106254 1.101993 1.854448 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 -1.430243 -0.276185 -0.273867 2 1 0 -2.174623 -0.553056 -1.039950 3 6 0 -0.963112 1.037926 -0.271475 4 1 0 -1.366923 1.721816 -1.038050 5 6 0 -0.860381 -1.259878 0.501995 6 1 0 -0.447204 -1.080577 1.500156 7 1 0 -1.077883 -2.311383 0.272837 8 6 0 0.103231 1.463421 0.495794 9 1 0 0.562024 2.427250 0.234124 10 1 0 0.268007 1.122689 1.530274 11 6 0 1.207986 -1.097765 -0.272011 12 1 0 1.551499 -1.772890 0.526058 13 1 0 0.924140 -1.576054 -1.217910 14 6 0 1.589169 0.233319 -0.220878 15 1 0 1.644465 0.847830 -1.130028 16 1 0 2.236603 0.569349 0.605137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3282512 3.8355972 2.4125932 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 141.8506003618 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985730 -0.003955 0.003361 0.168253 Ang= -19.38 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114376602698 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -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 -0.002946330 -0.000646563 -0.001757588 2 1 0.000503031 -0.001065797 -0.000263853 3 6 -0.000081073 0.005082910 0.002643869 4 1 0.001082052 -0.000929000 -0.000120500 5 6 0.006233588 -0.004308351 -0.000768549 6 1 -0.000271298 -0.001013617 0.003534243 7 1 -0.001753998 0.000371687 -0.001532764 8 6 -0.000241280 0.003834301 -0.000697046 9 1 -0.004206557 0.001242481 0.003676903 10 1 0.002054546 0.000424281 -0.002107292 11 6 -0.003929367 0.001457694 0.008011406 12 1 0.000739303 0.002164321 -0.002012513 13 1 -0.001172188 0.002413856 0.000480934 14 6 0.000519862 -0.004859540 -0.007197234 15 1 0.002841305 -0.001636414 -0.001897192 16 1 0.000628404 -0.002532251 0.000007176 ------------------------------------------------------------------- Cartesian Forces: Max 0.008011406 RMS 0.002805662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008742371 RMS 0.001930864 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 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12543 0.00069 0.00686 0.00761 0.01011 Eigenvalues --- 0.01414 0.01697 0.01922 0.02244 0.02793 Eigenvalues --- 0.03403 0.03597 0.03786 0.03870 0.04439 Eigenvalues --- 0.04831 0.05123 0.05372 0.05675 0.05974 Eigenvalues --- 0.06420 0.08154 0.08981 0.10069 0.10356 Eigenvalues --- 0.10623 0.13054 0.14836 0.35909 0.38462 Eigenvalues --- 0.38513 0.38593 0.38684 0.39441 0.40265 Eigenvalues --- 0.41358 0.41715 0.42274 0.44120 0.51737 Eigenvalues --- 0.56046 0.63380 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D5 D12 1 0.59277 0.55770 0.19930 -0.18422 0.17122 A11 A18 D8 D39 D36 1 -0.16494 -0.16355 -0.16258 0.15209 0.10963 RFO step: Lambda0=9.953956603D-05 Lambda=-4.66735323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04872278 RMS(Int)= 0.00138096 Iteration 2 RMS(Cart)= 0.00151728 RMS(Int)= 0.00040453 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00040453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08525 -0.00016 0.00000 -0.00263 -0.00263 2.08262 R2 2.63555 0.00125 0.00000 0.00625 0.00642 2.64196 R3 2.60094 -0.00139 0.00000 0.00509 0.00508 2.60602 R4 2.08591 0.00017 0.00000 -0.00299 -0.00299 2.08292 R5 2.60949 0.00113 0.00000 0.00224 0.00243 2.61192 R6 2.06939 0.00157 0.00000 0.01037 0.01037 2.07976 R7 2.07482 0.00110 0.00000 0.00226 0.00226 2.07707 R8 4.18458 -0.00573 0.00000 -0.17191 -0.17167 4.01291 R9 2.07692 0.00233 0.00000 0.00284 0.00284 2.07976 R10 2.08162 -0.00153 0.00000 -0.00170 -0.00170 2.07992 R11 3.88879 0.00874 0.00000 0.07504 0.07468 3.96347 R12 2.07931 -0.00065 0.00000 -0.00079 -0.00079 2.07852 R13 2.07359 -0.00092 0.00000 0.00217 0.00217 2.07576 R14 2.61828 -0.00704 0.00000 -0.00065 -0.00083 2.61745 R15 2.07632 0.00110 0.00000 0.00218 0.00218 2.07850 R16 2.08246 0.00076 0.00000 -0.00136 -0.00136 2.08110 A1 2.05279 0.00033 0.00000 0.01201 0.01203 2.06482 A2 2.08441 -0.00073 0.00000 0.00449 0.00430 2.08871 A3 2.13386 0.00037 0.00000 -0.01889 -0.01883 2.11503 A4 2.04886 0.00150 0.00000 0.01386 0.01357 2.06243 A5 2.15308 -0.00305 0.00000 -0.03262 -0.03238 2.12071 A6 2.06857 0.00146 0.00000 0.01562 0.01549 2.08406 A7 2.15677 -0.00075 0.00000 -0.03906 -0.03972 2.11706 A8 2.07693 0.00004 0.00000 0.01991 0.01904 2.09598 A9 1.70861 0.00183 0.00000 0.03038 0.03034 1.73895 A10 2.00622 0.00061 0.00000 0.00051 -0.00004 2.00618 A11 1.52497 -0.00194 0.00000 0.00861 0.00983 1.53480 A12 1.75402 0.00031 0.00000 0.01572 0.01467 1.76868 A13 2.04911 0.00041 0.00000 0.02779 0.02704 2.07615 A14 2.14362 -0.00086 0.00000 -0.01747 -0.01773 2.12589 A15 1.75169 0.00167 0.00000 0.00445 0.00448 1.75617 A16 2.01796 -0.00034 0.00000 -0.01478 -0.01403 2.00394 A17 1.71112 0.00212 0.00000 0.04742 0.04669 1.75782 A18 1.60495 -0.00184 0.00000 -0.04095 -0.04148 1.56347 A19 1.56396 -0.00296 0.00000 -0.00447 -0.00504 1.55893 A20 1.59858 -0.00257 0.00000 -0.01371 -0.01372 1.58486 A21 1.89063 0.00404 0.00000 0.02998 0.03029 1.92092 A22 2.02478 -0.00041 0.00000 -0.00888 -0.00892 2.01586 A23 2.06781 0.00062 0.00000 0.01639 0.01631 2.08412 A24 2.11968 0.00024 0.00000 -0.01310 -0.01312 2.10656 A25 1.96976 -0.00379 0.00000 -0.04781 -0.04816 1.92160 A26 1.56098 0.00306 0.00000 0.03794 0.03753 1.59852 A27 1.55171 0.00289 0.00000 0.03499 0.03506 1.58676 A28 2.11837 -0.00044 0.00000 -0.02124 -0.02092 2.09744 A29 2.07401 -0.00108 0.00000 -0.00002 0.00049 2.07451 A30 2.00437 0.00081 0.00000 0.01372 0.01268 2.01704 D1 -0.00070 -0.00012 0.00000 0.00561 0.00525 0.00455 D2 -2.96907 0.00031 0.00000 0.02509 0.02442 -2.94465 D3 2.97314 -0.00035 0.00000 -0.01019 -0.01053 2.96261 D4 0.00478 0.00008 0.00000 0.00929 0.00864 0.01341 D5 -2.70208 -0.00094 0.00000 -0.02463 -0.02520 -2.72729 D6 0.11167 -0.00120 0.00000 -0.09268 -0.09296 0.01871 D7 1.97375 0.00031 0.00000 -0.04902 -0.04917 1.92458 D8 0.61019 -0.00080 0.00000 -0.00920 -0.00988 0.60031 D9 -2.85924 -0.00106 0.00000 -0.07725 -0.07764 -2.93688 D10 -0.99716 0.00045 0.00000 -0.03359 -0.03385 -1.03101 D11 2.86154 0.00230 0.00000 0.05787 0.05825 2.91980 D12 -0.69783 0.00007 0.00000 0.04277 0.04263 -0.65520 D13 1.03291 -0.00130 0.00000 -0.00940 -0.00959 1.02332 D14 -0.10498 0.00273 0.00000 0.07779 0.07791 -0.02707 D15 2.61883 0.00050 0.00000 0.06269 0.06229 2.68112 D16 -1.93361 -0.00087 0.00000 0.01052 0.01007 -1.92354 D17 2.97993 0.00064 0.00000 0.04016 0.04004 3.01997 D18 -1.27849 0.00013 0.00000 0.03107 0.03102 -1.24747 D19 0.88551 0.00036 0.00000 0.01884 0.01857 0.90408 D20 0.82373 0.00159 0.00000 0.07733 0.07723 0.90097 D21 2.84850 0.00109 0.00000 0.06824 0.06822 2.91672 D22 -1.27069 0.00131 0.00000 0.05601 0.05577 -1.21492 D23 -1.18153 0.00132 0.00000 0.07469 0.07472 -1.10682 D24 0.84323 0.00081 0.00000 0.06560 0.06570 0.90894 D25 3.00723 0.00103 0.00000 0.05336 0.05325 3.06049 D26 -0.84906 -0.00056 0.00000 -0.03083 -0.03061 -0.87967 D27 1.31718 -0.00056 0.00000 -0.04862 -0.04897 1.26821 D28 -2.96132 0.00012 0.00000 -0.03656 -0.03587 -2.99719 D29 -2.94161 -0.00206 0.00000 -0.07509 -0.07548 -3.01709 D30 -0.77537 -0.00205 0.00000 -0.09288 -0.09384 -0.86920 D31 1.22931 -0.00138 0.00000 -0.08082 -0.08074 1.14858 D32 1.31319 -0.00162 0.00000 -0.05805 -0.05774 1.25546 D33 -2.80375 -0.00161 0.00000 -0.07584 -0.07609 -2.87984 D34 -0.79907 -0.00094 0.00000 -0.06378 -0.06299 -0.86206 D35 -0.01945 -0.00025 0.00000 0.00756 0.00790 -0.01155 D36 -1.83735 -0.00122 0.00000 0.00549 0.00551 -1.83183 D37 1.76131 0.00034 0.00000 0.02066 0.02087 1.78218 D38 -1.76257 0.00063 0.00000 -0.01229 -0.01232 -1.77489 D39 2.70272 -0.00034 0.00000 -0.01437 -0.01471 2.68802 D40 0.01819 0.00122 0.00000 0.00080 0.00065 0.01885 D41 1.79047 -0.00054 0.00000 0.00502 0.00517 1.79564 D42 -0.02742 -0.00150 0.00000 0.00294 0.00278 -0.02465 D43 -2.71196 0.00006 0.00000 0.01811 0.01814 -2.69382 Item Value Threshold Converged? Maximum Force 0.008742 0.000450 NO RMS Force 0.001931 0.000300 NO Maximum Displacement 0.196240 0.001800 NO RMS Displacement 0.048889 0.001200 NO Predicted change in Energy=-2.646843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203082 1.271607 -0.701583 2 1 0 0.963060 1.878651 -1.219758 3 6 0 0.199490 1.265950 0.696468 4 1 0 0.955109 1.873085 1.221203 5 6 0 -0.567788 0.382963 -1.421189 6 1 0 -1.553667 0.056174 -1.057195 7 1 0 -0.411933 0.268778 -2.503215 8 6 0 -0.562137 0.362286 1.413198 9 1 0 -0.379326 0.249376 2.492579 10 1 0 -1.565727 0.056784 1.080187 11 6 0 0.223430 -1.447006 -0.690017 12 1 0 -0.560355 -1.989870 -1.238446 13 1 0 1.158491 -1.281208 -1.242059 14 6 0 0.211076 -1.450272 0.695019 15 1 0 1.146229 -1.309122 1.256566 16 1 0 -0.577026 -2.014126 1.218241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102077 0.000000 3 C 1.398067 2.151828 0.000000 4 H 2.150447 2.440980 1.102234 0.000000 5 C 1.379044 2.149687 2.419267 3.394394 0.000000 6 H 2.165619 3.111553 2.759068 3.845286 1.100563 7 H 2.151694 2.475794 3.406782 4.279473 1.099140 8 C 2.425845 3.399713 1.382168 2.149747 2.834468 9 H 3.403943 4.270595 2.143470 2.456327 3.920579 10 H 2.789119 3.873462 2.173779 3.110217 2.712776 11 C 2.718714 3.447851 3.046810 3.900144 2.123541 12 H 3.392387 4.157715 3.862851 4.823787 2.379871 13 H 2.778810 3.165975 3.341495 4.007316 2.404494 14 C 3.059279 3.913256 2.716247 3.446035 2.906151 15 H 3.374023 4.040745 2.800182 3.188137 3.601579 16 H 3.884628 4.844524 3.410883 4.178260 3.565488 6 7 8 9 10 6 H 0.000000 7 H 1.854651 0.000000 8 C 2.679493 3.920408 0.000000 9 H 3.743969 4.995938 1.100559 0.000000 10 H 2.137416 3.770537 1.100646 1.854587 0.000000 11 C 2.356363 2.575906 2.883430 3.656493 2.931908 12 H 2.281625 2.592906 3.544553 4.355174 3.252017 13 H 3.029615 2.541496 3.565392 4.319154 3.821571 14 C 2.907568 3.684016 2.097380 2.543344 2.361482 15 H 3.808800 4.365041 2.395131 2.506783 3.041630 16 H 3.227627 4.368997 2.384442 2.605084 2.298968 11 12 13 14 15 11 C 0.000000 12 H 1.099907 0.000000 13 H 1.098443 1.859206 0.000000 14 C 1.385095 2.150478 2.162972 0.000000 15 H 2.158646 3.098536 2.498810 1.099895 0.000000 16 H 2.145647 2.456863 3.098752 1.101271 1.862285 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 -1.317018 -0.598093 -0.278018 2 1 0 -1.952084 -1.067047 -1.047008 3 6 0 -1.200658 0.795116 -0.273658 4 1 0 -1.753245 1.365803 -1.037781 5 6 0 -0.499498 -1.385334 0.505358 6 1 0 -0.159280 -1.047722 1.496069 7 1 0 -0.469150 -2.473109 0.350652 8 6 0 -0.254226 1.438499 0.501398 9 1 0 -0.053499 2.505419 0.320779 10 1 0 0.009291 1.082996 1.509167 11 6 0 1.393973 -0.801981 -0.258771 12 1 0 1.880209 -1.391177 0.532567 13 1 0 1.198582 -1.339773 -1.196417 14 6 0 1.506790 0.578450 -0.245692 15 1 0 1.424203 1.148792 -1.182525 16 1 0 2.098798 1.055875 0.550794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3848811 3.8598203 2.4458104 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 142.1897693360 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993222 0.003191 -0.003579 -0.116132 Ang= 13.35 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111833852194 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -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 0.001995344 0.002094220 0.004807682 2 1 -0.000284784 0.000346621 0.000030896 3 6 0.002361879 0.000988746 -0.004152591 4 1 -0.000087646 0.000065652 -0.000012937 5 6 -0.001348508 -0.004819102 -0.001298534 6 1 -0.000686144 0.000918575 -0.000172457 7 1 -0.000440869 0.000362895 0.000089959 8 6 0.000025036 -0.002611897 0.002067886 9 1 -0.001371265 0.000125268 0.000029016 10 1 0.000255565 0.000421728 -0.000805111 11 6 -0.001401885 0.002326637 -0.000735622 12 1 0.000445465 -0.001069812 -0.000662619 13 1 0.000580072 -0.000261049 0.000464912 14 6 -0.000494743 0.000981979 -0.000371143 15 1 -0.000216272 0.000000244 -0.000263139 16 1 0.000668756 0.000129295 0.000983802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004819102 RMS 0.001520735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003817013 RMS 0.000681068 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 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12602 -0.00053 0.00730 0.00781 0.01084 Eigenvalues --- 0.01471 0.01754 0.01998 0.02295 0.02826 Eigenvalues --- 0.03423 0.03611 0.03826 0.03909 0.04551 Eigenvalues --- 0.05027 0.05200 0.05455 0.05692 0.06014 Eigenvalues --- 0.06669 0.08112 0.09069 0.10188 0.10355 Eigenvalues --- 0.10596 0.13109 0.14809 0.36192 0.38464 Eigenvalues --- 0.38519 0.38593 0.38687 0.39438 0.40274 Eigenvalues --- 0.41378 0.41715 0.42285 0.44219 0.51732 Eigenvalues --- 0.56197 0.63491 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 A18 1 -0.60024 -0.57483 -0.18831 -0.17778 0.16804 A11 D5 D8 D39 D43 1 0.16686 0.16606 0.15856 -0.14183 0.12065 RFO step: Lambda0=5.083441924D-05 Lambda=-1.48541411D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09140560 RMS(Int)= 0.02215553 Iteration 2 RMS(Cart)= 0.02144123 RMS(Int)= 0.00162068 Iteration 3 RMS(Cart)= 0.00041543 RMS(Int)= 0.00156845 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00156845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08262 -0.00002 0.00000 -0.00007 -0.00007 2.08256 R2 2.64196 -0.00294 0.00000 -0.01368 -0.01305 2.62891 R3 2.60602 0.00382 0.00000 0.02406 0.02497 2.63099 R4 2.08292 -0.00003 0.00000 -0.00172 -0.00172 2.08120 R5 2.61192 0.00229 0.00000 0.00090 0.00060 2.61252 R6 2.07976 0.00028 0.00000 0.00052 0.00052 2.08029 R7 2.07707 -0.00019 0.00000 0.00025 0.00025 2.07732 R8 4.01291 -0.00112 0.00000 -0.02872 -0.02835 3.98456 R9 2.07976 -0.00021 0.00000 -0.00137 -0.00137 2.07839 R10 2.07992 -0.00011 0.00000 0.00000 0.00000 2.07992 R11 3.96347 -0.00101 0.00000 -0.08974 -0.09048 3.87299 R12 2.07852 0.00054 0.00000 -0.00193 -0.00193 2.07659 R13 2.07576 0.00022 0.00000 0.00390 0.00390 2.07966 R14 2.61745 0.00041 0.00000 0.05465 0.05396 2.67141 R15 2.07850 -0.00032 0.00000 0.00160 0.00160 2.08010 R16 2.08110 -0.00008 0.00000 -0.00234 -0.00234 2.07876 A1 2.06482 -0.00026 0.00000 -0.01050 -0.01121 2.05361 A2 2.08871 -0.00012 0.00000 -0.00289 -0.00318 2.08553 A3 2.11503 0.00041 0.00000 0.00417 0.00353 2.11856 A4 2.06243 0.00008 0.00000 0.00719 0.00758 2.07001 A5 2.12071 -0.00010 0.00000 -0.03487 -0.03642 2.08428 A6 2.08406 0.00008 0.00000 0.02312 0.02362 2.10768 A7 2.11706 -0.00005 0.00000 -0.00314 -0.00368 2.11338 A8 2.09598 -0.00008 0.00000 -0.02043 -0.02100 2.07497 A9 1.73895 -0.00068 0.00000 0.01110 0.01020 1.74915 A10 2.00618 -0.00013 0.00000 0.00006 -0.00093 2.00525 A11 1.53480 0.00098 0.00000 0.03248 0.03155 1.56635 A12 1.76868 0.00047 0.00000 0.02069 0.02250 1.79119 A13 2.07615 0.00032 0.00000 0.03789 0.03882 2.11498 A14 2.12589 -0.00032 0.00000 -0.03385 -0.03387 2.09203 A15 1.75617 -0.00053 0.00000 -0.02943 -0.03487 1.72129 A16 2.00394 -0.00010 0.00000 -0.02032 -0.02124 1.98270 A17 1.75782 0.00058 0.00000 0.05605 0.05893 1.81675 A18 1.56347 0.00020 0.00000 0.01016 0.01013 1.57360 A19 1.55893 0.00030 0.00000 0.06992 0.07105 1.62998 A20 1.58486 0.00059 0.00000 -0.02644 -0.02521 1.55964 A21 1.92092 -0.00026 0.00000 -0.00397 -0.01150 1.90942 A22 2.01586 -0.00003 0.00000 0.00730 0.00740 2.02325 A23 2.08412 0.00023 0.00000 0.03955 0.03920 2.12332 A24 2.10656 -0.00044 0.00000 -0.06099 -0.06093 2.04562 A25 1.92160 0.00059 0.00000 -0.01686 -0.02374 1.89787 A26 1.59852 -0.00048 0.00000 0.06386 0.06663 1.66515 A27 1.58676 -0.00018 0.00000 -0.01122 -0.00752 1.57924 A28 2.09744 0.00011 0.00000 -0.04357 -0.04280 2.05464 A29 2.07451 0.00021 0.00000 0.05428 0.05481 2.12932 A30 2.01704 -0.00033 0.00000 -0.02839 -0.02904 1.98800 D1 0.00455 -0.00002 0.00000 0.02414 0.02427 0.02881 D2 -2.94465 -0.00037 0.00000 0.04854 0.04995 -2.89470 D3 2.96261 0.00018 0.00000 -0.03352 -0.03416 2.92845 D4 0.01341 -0.00016 0.00000 -0.00912 -0.00848 0.00493 D5 -2.72729 0.00067 0.00000 0.00082 0.00053 -2.72675 D6 0.01871 -0.00014 0.00000 -0.06886 -0.06842 -0.04971 D7 1.92458 -0.00007 0.00000 -0.04401 -0.04255 1.88203 D8 0.60031 0.00047 0.00000 0.06003 0.06082 0.66113 D9 -2.93688 -0.00034 0.00000 -0.00965 -0.00814 -2.94502 D10 -1.03101 -0.00026 0.00000 0.01520 0.01774 -1.01327 D11 2.91980 0.00060 0.00000 0.14224 0.14019 3.05999 D12 -0.65520 0.00031 0.00000 0.09449 0.09376 -0.56144 D13 1.02332 0.00012 0.00000 0.07912 0.07650 1.09982 D14 -0.02707 0.00025 0.00000 0.16874 0.16836 0.14128 D15 2.68112 -0.00004 0.00000 0.12099 0.12192 2.80303 D16 -1.92354 -0.00023 0.00000 0.10562 0.10466 -1.81888 D17 3.01997 0.00038 0.00000 -0.07702 -0.07668 2.94329 D18 -1.24747 0.00035 0.00000 -0.06886 -0.06903 -1.31650 D19 0.90408 0.00006 0.00000 -0.14845 -0.14820 0.75588 D20 0.90097 0.00030 0.00000 -0.08025 -0.07987 0.82110 D21 2.91672 0.00027 0.00000 -0.07209 -0.07222 2.84450 D22 -1.21492 -0.00002 0.00000 -0.15169 -0.15139 -1.36631 D23 -1.10682 0.00020 0.00000 -0.08807 -0.08777 -1.19459 D24 0.90894 0.00018 0.00000 -0.07991 -0.08012 0.82881 D25 3.06049 -0.00012 0.00000 -0.15951 -0.15930 2.90119 D26 -0.87967 -0.00014 0.00000 -0.20934 -0.20902 -1.08869 D27 1.26821 -0.00008 0.00000 -0.23276 -0.23278 1.03543 D28 -2.99719 -0.00043 0.00000 -0.25963 -0.25968 3.02631 D29 -3.01709 -0.00049 0.00000 -0.25913 -0.25862 3.00748 D30 -0.86920 -0.00043 0.00000 -0.28255 -0.28238 -1.15158 D31 1.14858 -0.00079 0.00000 -0.30941 -0.30928 0.83930 D32 1.25546 -0.00048 0.00000 -0.24501 -0.24505 1.01041 D33 -2.87984 -0.00042 0.00000 -0.26843 -0.26881 3.13453 D34 -0.86206 -0.00077 0.00000 -0.29530 -0.29571 -1.15778 D35 -0.01155 -0.00032 0.00000 0.19242 0.19171 0.18016 D36 -1.83183 -0.00018 0.00000 0.14588 0.14627 -1.68556 D37 1.78218 -0.00006 0.00000 0.19467 0.19317 1.97535 D38 -1.77489 -0.00063 0.00000 0.08886 0.08916 -1.68573 D39 2.68802 -0.00050 0.00000 0.04232 0.04372 2.73174 D40 0.01885 -0.00037 0.00000 0.09111 0.09062 0.10946 D41 1.79564 0.00002 0.00000 0.12435 0.12386 1.91950 D42 -0.02465 0.00016 0.00000 0.07780 0.07842 0.05378 D43 -2.69382 0.00028 0.00000 0.12659 0.12532 -2.56850 Item Value Threshold Converged? Maximum Force 0.003817 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.406921 0.001800 NO RMS Displacement 0.106001 0.001200 NO Predicted change in Energy=-1.447059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222806 1.264336 -0.666443 2 1 0 1.036891 1.820729 -1.158569 3 6 0 0.204743 1.241690 0.724416 4 1 0 0.981788 1.798853 1.270938 5 6 0 -0.562398 0.392596 -1.416049 6 1 0 -1.580694 0.125348 -1.094336 7 1 0 -0.383000 0.312943 -2.497655 8 6 0 -0.604720 0.331508 1.378334 9 1 0 -0.585140 0.236300 2.473865 10 1 0 -1.559887 0.023740 0.926280 11 6 0 0.141490 -1.459366 -0.694443 12 1 0 -0.668742 -2.027497 -1.172246 13 1 0 1.056373 -1.330654 -1.292394 14 6 0 0.274044 -1.395805 0.711544 15 1 0 1.270149 -1.170649 1.122294 16 1 0 -0.361693 -1.990023 1.384464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102042 0.000000 3 C 1.391160 2.138549 0.000000 4 H 2.148303 2.430231 1.101325 0.000000 5 C 1.392259 2.159533 2.427150 3.403230 0.000000 6 H 2.175546 3.119326 2.782421 3.868005 1.100840 7 H 2.150695 2.466305 3.404373 4.274678 1.099272 8 C 2.395011 3.368760 1.382487 2.163711 2.795371 9 H 3.401641 4.282053 2.166863 2.518704 3.893119 10 H 2.693295 3.784049 2.153618 3.119284 2.572459 11 C 2.725059 3.431644 3.051699 3.896770 2.108539 12 H 3.447732 4.209301 3.879160 4.830565 2.434665 13 H 2.796536 3.154283 3.377831 4.045991 2.367551 14 C 2.996301 3.798072 2.638436 3.319588 2.902527 15 H 3.197758 3.768964 2.666978 2.987171 3.499307 16 H 3.890849 4.790082 3.346711 4.021618 3.682394 6 7 8 9 10 6 H 0.000000 7 H 1.854445 0.000000 8 C 2.666294 3.882370 0.000000 9 H 3.706143 4.976218 1.099834 0.000000 10 H 2.023276 3.632084 1.100644 1.841286 0.000000 11 C 2.374269 2.582198 2.839096 3.666258 2.778675 12 H 2.339331 2.704814 3.474833 4.292539 3.066843 13 H 3.018823 2.495167 3.557358 4.397114 3.688050 14 C 3.002526 3.694657 2.049498 2.551027 2.329061 15 H 3.836713 4.247114 2.416022 2.692275 3.078001 16 H 3.479254 4.513862 2.334224 2.488622 2.387644 11 12 13 14 15 11 C 0.000000 12 H 1.098883 0.000000 13 H 1.100510 1.864416 0.000000 14 C 1.413651 2.199215 2.152220 0.000000 15 H 2.158185 3.123844 2.429407 1.100744 0.000000 16 H 2.203779 2.575354 3.100200 1.100034 1.844726 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 -1.297971 -0.589818 -0.304192 2 1 0 -1.873666 -1.037675 -1.130324 3 6 0 -1.192086 0.796838 -0.268117 4 1 0 -1.706624 1.385269 -1.043950 5 6 0 -0.481727 -1.399974 0.480523 6 1 0 -0.207176 -1.107290 1.505611 7 1 0 -0.465119 -2.482159 0.288168 8 6 0 -0.253500 1.384953 0.559196 9 1 0 -0.092491 2.472929 0.554624 10 1 0 0.015764 0.903657 1.511703 11 6 0 1.418046 -0.782611 -0.194504 12 1 0 1.947279 -1.303515 0.615505 13 1 0 1.264020 -1.360600 -1.118261 14 6 0 1.440495 0.626157 -0.309742 15 1 0 1.251670 1.061754 -1.302837 16 1 0 2.066810 1.254353 0.340777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3945406 3.9235248 2.5012335 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 142.5483990081 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.006652 -0.000465 -0.008113 Ang= -1.20 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112912802685 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -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 0.006931503 -0.001090922 0.003998389 2 1 -0.002215967 0.002211269 -0.001755008 3 6 0.008109852 0.007314115 -0.012536804 4 1 -0.002546829 0.001798679 0.001189909 5 6 0.003050710 -0.011726957 0.004235724 6 1 -0.000495197 0.001486261 -0.001035358 7 1 -0.000385208 -0.001039428 0.000132484 8 6 -0.003493163 -0.020205464 0.004815688 9 1 0.002923909 -0.000294559 -0.000572388 10 1 -0.004337402 0.001879575 0.001547655 11 6 0.000093172 0.016478794 0.011111747 12 1 0.000843725 -0.000145086 0.003094703 13 1 -0.000256019 -0.002826384 -0.001145636 14 6 -0.007749962 0.009531047 -0.009010259 15 1 0.000688777 -0.000741706 -0.000050478 16 1 -0.001161902 -0.002629235 -0.004020365 ------------------------------------------------------------------- Cartesian Forces: Max 0.020205464 RMS 0.005924572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015741762 RMS 0.003134923 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12604 0.00036 0.00743 0.01024 0.01097 Eigenvalues --- 0.01567 0.01767 0.01992 0.02288 0.02805 Eigenvalues --- 0.03403 0.03627 0.03845 0.03934 0.04531 Eigenvalues --- 0.05147 0.05248 0.05491 0.05716 0.06058 Eigenvalues --- 0.06723 0.08007 0.09199 0.10239 0.10308 Eigenvalues --- 0.10530 0.13200 0.14756 0.36225 0.38468 Eigenvalues --- 0.38515 0.38593 0.38689 0.39406 0.40270 Eigenvalues --- 0.41386 0.41713 0.42286 0.44219 0.51663 Eigenvalues --- 0.56317 0.63425 Eigenvectors required to have negative eigenvalues: R11 R8 D15 A18 A11 1 0.60861 0.57527 0.16973 -0.16898 -0.16764 D5 D8 D12 D43 D39 1 -0.16690 -0.16661 0.16200 -0.13567 0.13344 RFO step: Lambda0=2.087363090D-03 Lambda=-3.66713799D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04097223 RMS(Int)= 0.00106132 Iteration 2 RMS(Cart)= 0.00107757 RMS(Int)= 0.00023405 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00023404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08256 0.00026 0.00000 0.00075 0.00075 2.08331 R2 2.62891 -0.00345 0.00000 0.01035 0.01029 2.63920 R3 2.63099 0.00155 0.00000 -0.01868 -0.01850 2.61249 R4 2.08120 -0.00030 0.00000 0.00068 0.00068 2.08189 R5 2.61252 0.01417 0.00000 0.01118 0.01095 2.62347 R6 2.08029 -0.00021 0.00000 -0.00218 -0.00218 2.07810 R7 2.07732 -0.00012 0.00000 0.00045 0.00045 2.07777 R8 3.98456 -0.01113 0.00000 0.02756 0.02774 4.01230 R9 2.07839 -0.00049 0.00000 -0.00150 -0.00150 2.07689 R10 2.07992 0.00260 0.00000 -0.00299 -0.00299 2.07693 R11 3.87299 -0.00998 0.00000 0.09082 0.09068 3.96367 R12 2.07659 -0.00189 0.00000 0.00154 0.00154 2.07812 R13 2.07966 0.00008 0.00000 -0.00159 -0.00159 2.07808 R14 2.67141 -0.01574 0.00000 -0.05062 -0.05058 2.62083 R15 2.08010 0.00045 0.00000 -0.00099 -0.00099 2.07912 R16 2.07876 -0.00037 0.00000 0.00118 0.00118 2.07995 A1 2.05361 0.00270 0.00000 0.01231 0.01201 2.06562 A2 2.08553 0.00029 0.00000 0.00405 0.00376 2.08928 A3 2.11856 -0.00294 0.00000 -0.00767 -0.00780 2.11076 A4 2.07001 0.00114 0.00000 -0.00341 -0.00326 2.06675 A5 2.08428 -0.00065 0.00000 0.02236 0.02202 2.10631 A6 2.10768 -0.00054 0.00000 -0.01755 -0.01741 2.09026 A7 2.11338 0.00066 0.00000 0.00369 0.00373 2.11711 A8 2.07497 -0.00038 0.00000 0.01381 0.01361 2.08858 A9 1.74915 -0.00012 0.00000 0.01820 0.01855 1.76770 A10 2.00525 -0.00045 0.00000 0.00119 0.00029 2.00554 A11 1.56635 0.00003 0.00000 -0.04545 -0.04569 1.52066 A12 1.79119 0.00053 0.00000 -0.01779 -0.01796 1.77322 A13 2.11498 0.00017 0.00000 -0.02522 -0.02534 2.08964 A14 2.09203 -0.00030 0.00000 0.02202 0.02193 2.11396 A15 1.72129 -0.00213 0.00000 0.01298 0.01231 1.73360 A16 1.98270 -0.00016 0.00000 0.02402 0.02333 2.00603 A17 1.81675 0.00086 0.00000 -0.03146 -0.03135 1.78540 A18 1.57360 0.00210 0.00000 -0.02459 -0.02451 1.54909 A19 1.62998 0.00033 0.00000 -0.03291 -0.03317 1.59682 A20 1.55964 -0.00173 0.00000 -0.00568 -0.00640 1.55324 A21 1.90942 0.00400 0.00000 0.01157 0.01109 1.92051 A22 2.02325 0.00035 0.00000 -0.01260 -0.01285 2.01040 A23 2.12332 -0.00389 0.00000 -0.03041 -0.03053 2.09278 A24 2.04562 0.00239 0.00000 0.05507 0.05503 2.10065 A25 1.89787 0.00099 0.00000 0.00568 0.00540 1.90326 A26 1.66515 0.00093 0.00000 -0.03318 -0.03293 1.63222 A27 1.57924 0.00048 0.00000 -0.00707 -0.00709 1.57215 A28 2.05464 -0.00034 0.00000 0.02925 0.02920 2.08384 A29 2.12932 -0.00225 0.00000 -0.03058 -0.03059 2.09873 A30 1.98800 0.00153 0.00000 0.01812 0.01781 2.00581 D1 0.02881 -0.00034 0.00000 -0.02206 -0.02209 0.00672 D2 -2.89470 -0.00001 0.00000 -0.02687 -0.02684 -2.92154 D3 2.92845 0.00000 0.00000 0.01917 0.01923 2.94768 D4 0.00493 0.00032 0.00000 0.01437 0.01449 0.01942 D5 -2.72675 0.00199 0.00000 0.00091 0.00090 -2.72585 D6 -0.04971 0.00145 0.00000 0.04689 0.04682 -0.00290 D7 1.88203 0.00186 0.00000 0.04285 0.04298 1.92501 D8 0.66113 0.00133 0.00000 -0.04214 -0.04206 0.61906 D9 -2.94502 0.00079 0.00000 0.00384 0.00385 -2.94117 D10 -1.01327 0.00121 0.00000 -0.00020 0.00001 -1.01326 D11 3.05999 -0.00195 0.00000 -0.08562 -0.08578 2.97421 D12 -0.56144 -0.00270 0.00000 -0.02890 -0.02887 -0.59031 D13 1.09982 -0.00156 0.00000 -0.04553 -0.04579 1.05403 D14 0.14128 -0.00184 0.00000 -0.09248 -0.09249 0.04880 D15 2.80303 -0.00258 0.00000 -0.03576 -0.03557 2.76746 D16 -1.81888 -0.00144 0.00000 -0.05239 -0.05250 -1.87138 D17 2.94329 -0.00003 0.00000 -0.03223 -0.03228 2.91101 D18 -1.31650 0.00023 0.00000 -0.04575 -0.04555 -1.36205 D19 0.75588 0.00284 0.00000 0.01332 0.01342 0.76930 D20 0.82110 -0.00069 0.00000 -0.02843 -0.02825 0.79285 D21 2.84450 -0.00044 0.00000 -0.04194 -0.04151 2.80299 D22 -1.36631 0.00218 0.00000 0.01713 0.01746 -1.34885 D23 -1.19459 -0.00029 0.00000 -0.01666 -0.01702 -1.21161 D24 0.82881 -0.00004 0.00000 -0.03017 -0.03029 0.79852 D25 2.90119 0.00258 0.00000 0.02890 0.02868 2.92987 D26 -1.08869 0.00011 0.00000 0.05440 0.05449 -1.03421 D27 1.03543 0.00048 0.00000 0.07333 0.07335 1.10878 D28 3.02631 0.00212 0.00000 0.08909 0.08926 3.11557 D29 3.00748 0.00050 0.00000 0.08803 0.08819 3.09567 D30 -1.15158 0.00086 0.00000 0.10696 0.10706 -1.04452 D31 0.83930 0.00250 0.00000 0.12272 0.12296 0.96226 D32 1.01041 -0.00001 0.00000 0.07360 0.07342 1.08382 D33 3.13453 0.00035 0.00000 0.09253 0.09228 -3.05637 D34 -1.15778 0.00199 0.00000 0.10829 0.10819 -1.04959 D35 0.18016 0.00133 0.00000 -0.02503 -0.02510 0.15506 D36 -1.68556 -0.00029 0.00000 -0.00259 -0.00258 -1.68815 D37 1.97535 0.00155 0.00000 -0.04498 -0.04506 1.93029 D38 -1.68573 0.00006 0.00000 0.02593 0.02584 -1.65988 D39 2.73174 -0.00157 0.00000 0.04837 0.04836 2.78010 D40 0.10946 0.00028 0.00000 0.00599 0.00588 0.11534 D41 1.91950 0.00263 0.00000 -0.00068 -0.00048 1.91901 D42 0.05378 0.00101 0.00000 0.02176 0.02203 0.07581 D43 -2.56850 0.00286 0.00000 -0.02063 -0.02044 -2.58894 Item Value Threshold Converged? Maximum Force 0.015742 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.154574 0.001800 NO RMS Displacement 0.040918 0.001200 NO Predicted change in Energy=-1.020335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225611 1.280668 -0.679179 2 1 0 1.012521 1.871995 -1.175642 3 6 0 0.187344 1.267181 0.716838 4 1 0 0.940595 1.852811 1.267625 5 6 0 -0.537404 0.397089 -1.419663 6 1 0 -1.539728 0.090191 -1.087298 7 1 0 -0.355315 0.292883 -2.498970 8 6 0 -0.602378 0.348639 1.395026 9 1 0 -0.503343 0.244269 2.484609 10 1 0 -1.564307 0.012825 0.982880 11 6 0 0.160369 -1.469509 -0.686867 12 1 0 -0.679868 -2.000753 -1.157092 13 1 0 1.055626 -1.359859 -1.315967 14 6 0 0.265619 -1.428028 0.695395 15 1 0 1.241089 -1.212758 1.156485 16 1 0 -0.424423 -2.013593 1.321819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102438 0.000000 3 C 1.396606 2.151324 0.000000 4 H 2.151417 2.444400 1.101687 0.000000 5 C 1.382468 2.153406 2.418048 3.394867 0.000000 6 H 2.167999 3.113937 2.760976 3.847661 1.099685 7 H 2.150542 2.473008 3.403697 4.277850 1.099508 8 C 2.420036 3.396593 1.388280 2.158595 2.815856 9 H 3.408086 4.283080 2.156018 2.480607 3.907410 10 H 2.752031 3.841324 2.170823 3.121084 2.640910 11 C 2.750961 3.482917 3.075807 3.932760 2.123220 12 H 3.437444 4.226430 3.865626 4.832712 2.416379 13 H 2.840212 3.235186 3.433300 4.124248 2.373892 14 C 3.037776 3.866367 2.696431 3.398079 2.906780 15 H 3.258532 3.873856 2.730158 3.082265 3.520111 16 H 3.908797 4.837346 3.391717 4.100645 3.652380 6 7 8 9 10 6 H 0.000000 7 H 1.853843 0.000000 8 C 2.665962 3.902224 0.000000 9 H 3.722412 4.986014 1.099042 0.000000 10 H 2.071769 3.696400 1.099064 1.853214 0.000000 11 C 2.341653 2.579858 2.867355 3.665489 2.821325 12 H 2.261919 2.677076 3.469719 4.281737 3.068584 13 H 2.981744 2.474228 3.607967 4.409987 3.746065 14 C 2.956731 3.681176 2.097486 2.566937 2.346771 15 H 3.803312 4.263544 2.427598 2.632467 3.066340 16 H 3.387279 4.463523 2.370056 2.540915 2.349592 11 12 13 14 15 11 C 0.000000 12 H 1.099695 0.000000 13 H 1.099670 1.856859 0.000000 14 C 1.386884 2.157236 2.162021 0.000000 15 H 2.152168 3.108642 2.483758 1.100222 0.000000 16 H 2.161673 2.492071 3.094483 1.100660 1.855425 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 -1.292251 -0.647150 -0.295225 2 1 0 -1.888336 -1.129003 -1.087608 3 6 0 -1.241221 0.748062 -0.259317 4 1 0 -1.803495 1.312985 -1.019859 5 6 0 -0.437420 -1.409776 0.478651 6 1 0 -0.132429 -1.083781 1.483647 7 1 0 -0.360643 -2.491893 0.299639 8 6 0 -0.313150 1.402687 0.539101 9 1 0 -0.178127 2.488823 0.439249 10 1 0 0.000934 0.983577 1.505351 11 6 0 1.455835 -0.729429 -0.200155 12 1 0 1.965000 -1.212160 0.646634 13 1 0 1.338784 -1.357183 -1.095419 14 6 0 1.453096 0.653227 -0.308327 15 1 0 1.260981 1.117960 -1.286899 16 1 0 2.048000 1.264948 0.386899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4054480 3.8437778 2.4538427 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 142.2293593707 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.005629 -0.000425 -0.016827 Ang= 2.03 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112198199983 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -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 0.002380227 -0.001263220 0.002628000 2 1 -0.001099034 0.000623627 -0.000094579 3 6 -0.000408843 -0.004356055 -0.000163520 4 1 -0.001449351 0.000964632 0.000393096 5 6 -0.000359538 -0.002729072 -0.001351036 6 1 -0.001378710 0.001177354 -0.000387336 7 1 -0.000456362 -0.000184444 0.000252894 8 6 0.004547932 0.000857573 -0.001645748 9 1 0.000224180 -0.000370094 -0.000212413 10 1 -0.002036067 0.001054476 0.000446987 11 6 0.000307209 0.003528930 0.000011423 12 1 0.000289551 -0.000859674 0.000167077 13 1 0.000351292 -0.000132944 0.000707148 14 6 -0.000157726 0.001402058 -0.000427850 15 1 -0.000100630 -0.000168756 0.000222018 16 1 -0.000654130 0.000455610 -0.000546160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004547932 RMS 0.001431245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003936951 RMS 0.000814478 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12058 -0.00247 0.00731 0.00810 0.01080 Eigenvalues --- 0.01610 0.01820 0.02020 0.02300 0.02815 Eigenvalues --- 0.03375 0.03635 0.03826 0.03924 0.04637 Eigenvalues --- 0.05176 0.05227 0.05441 0.05694 0.06073 Eigenvalues --- 0.06725 0.08059 0.09102 0.10232 0.10332 Eigenvalues --- 0.10561 0.13324 0.14829 0.36227 0.38470 Eigenvalues --- 0.38522 0.38594 0.38693 0.39488 0.40272 Eigenvalues --- 0.41406 0.41717 0.42286 0.44237 0.51905 Eigenvalues --- 0.56324 0.63526 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 D5 1 -0.60560 -0.58306 -0.17644 -0.17194 0.16837 D8 A18 A11 D43 D39 1 0.16549 0.16351 0.16007 0.13827 -0.13004 RFO step: Lambda0=1.094090426D-04 Lambda=-3.61525637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08102008 RMS(Int)= 0.00363454 Iteration 2 RMS(Cart)= 0.00433587 RMS(Int)= 0.00124561 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00124560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08331 -0.00041 0.00000 -0.00037 -0.00037 2.08294 R2 2.63920 -0.00079 0.00000 -0.00309 -0.00179 2.63741 R3 2.61249 0.00137 0.00000 -0.00014 0.00015 2.61264 R4 2.08189 -0.00028 0.00000 0.00243 0.00243 2.08432 R5 2.62347 -0.00394 0.00000 -0.04109 -0.04000 2.58347 R6 2.07810 0.00081 0.00000 0.00216 0.00216 2.08027 R7 2.07777 -0.00031 0.00000 -0.00283 -0.00283 2.07494 R8 4.01230 -0.00173 0.00000 0.03051 0.03033 4.04264 R9 2.07689 -0.00016 0.00000 0.00168 0.00168 2.07856 R10 2.07693 0.00129 0.00000 0.00786 0.00786 2.08479 R11 3.96367 -0.00220 0.00000 0.07532 0.07460 4.03828 R12 2.07812 0.00012 0.00000 0.00323 0.00323 2.08135 R13 2.07808 -0.00013 0.00000 -0.00154 -0.00154 2.07654 R14 2.62083 -0.00116 0.00000 -0.02084 -0.02214 2.59869 R15 2.07912 -0.00003 0.00000 -0.00309 -0.00309 2.07603 R16 2.07995 -0.00014 0.00000 -0.00076 -0.00076 2.07919 A1 2.06562 -0.00023 0.00000 -0.00844 -0.00927 2.05635 A2 2.08928 -0.00049 0.00000 -0.00959 -0.01034 2.07894 A3 2.11076 0.00084 0.00000 0.03060 0.02983 2.14059 A4 2.06675 0.00006 0.00000 -0.00267 -0.00417 2.06258 A5 2.10631 0.00076 0.00000 0.01916 0.01895 2.12526 A6 2.09026 -0.00067 0.00000 -0.00088 -0.00235 2.08791 A7 2.11711 -0.00025 0.00000 0.02522 0.02609 2.14320 A8 2.08858 0.00061 0.00000 -0.01127 -0.01227 2.07631 A9 1.76770 -0.00255 0.00000 -0.07867 -0.07953 1.68817 A10 2.00554 -0.00042 0.00000 -0.00191 -0.00231 2.00323 A11 1.52066 0.00200 0.00000 0.06139 0.06198 1.58264 A12 1.77322 0.00081 0.00000 -0.00384 -0.00473 1.76849 A13 2.08964 0.00040 0.00000 0.00517 0.00494 2.09459 A14 2.11396 -0.00023 0.00000 0.02047 0.02079 2.13474 A15 1.73360 -0.00141 0.00000 -0.01844 -0.02098 1.71262 A16 2.00603 -0.00033 0.00000 -0.01597 -0.01615 1.98988 A17 1.78540 0.00020 0.00000 -0.01828 -0.01690 1.76850 A18 1.54909 0.00165 0.00000 0.01429 0.01502 1.56412 A19 1.59682 -0.00010 0.00000 -0.04196 -0.04053 1.55628 A20 1.55324 0.00054 0.00000 0.03352 0.03623 1.58947 A21 1.92051 0.00031 0.00000 0.01445 0.00913 1.92964 A22 2.01040 0.00029 0.00000 0.00336 0.00357 2.01398 A23 2.09278 -0.00014 0.00000 -0.00462 -0.00376 2.08903 A24 2.10065 -0.00045 0.00000 -0.00120 -0.00182 2.09883 A25 1.90326 0.00084 0.00000 0.02402 0.01846 1.92173 A26 1.63222 -0.00072 0.00000 -0.07170 -0.06973 1.56248 A27 1.57215 -0.00013 0.00000 -0.01098 -0.00780 1.56435 A28 2.08384 0.00016 0.00000 0.02942 0.02991 2.11375 A29 2.09873 -0.00037 0.00000 -0.01277 -0.01284 2.08589 A30 2.00581 0.00020 0.00000 0.00879 0.00724 2.01305 D1 0.00672 0.00004 0.00000 0.01101 0.01100 0.01773 D2 -2.92154 -0.00061 0.00000 -0.07155 -0.07100 -2.99255 D3 2.94768 0.00061 0.00000 0.08089 0.08077 3.02846 D4 0.01942 -0.00005 0.00000 -0.00167 -0.00123 0.01819 D5 -2.72585 0.00088 0.00000 0.05084 0.05051 -2.67534 D6 -0.00290 0.00063 0.00000 0.08363 0.08326 0.08037 D7 1.92501 0.00014 0.00000 0.02044 0.02175 1.94676 D8 0.61906 0.00028 0.00000 -0.02019 -0.02033 0.59874 D9 -2.94117 0.00002 0.00000 0.01260 0.01242 -2.92875 D10 -1.01326 -0.00046 0.00000 -0.05059 -0.04909 -1.06235 D11 2.97421 -0.00010 0.00000 -0.04499 -0.04590 2.92831 D12 -0.59031 -0.00058 0.00000 -0.02233 -0.02227 -0.61258 D13 1.05403 0.00045 0.00000 -0.01247 -0.01340 1.04063 D14 0.04880 -0.00085 0.00000 -0.12849 -0.12890 -0.08011 D15 2.76746 -0.00134 0.00000 -0.10582 -0.10527 2.66219 D16 -1.87138 -0.00031 0.00000 -0.09597 -0.09640 -1.96778 D17 2.91101 -0.00006 0.00000 0.12201 0.12068 3.03169 D18 -1.36205 0.00024 0.00000 0.12636 0.12436 -1.23769 D19 0.76930 0.00005 0.00000 0.14214 0.14045 0.90975 D20 0.79285 -0.00006 0.00000 0.08872 0.08945 0.88231 D21 2.80299 0.00025 0.00000 0.09307 0.09313 2.89612 D22 -1.34885 0.00006 0.00000 0.10885 0.10923 -1.23963 D23 -1.21161 -0.00007 0.00000 0.07836 0.07884 -1.13277 D24 0.79852 0.00024 0.00000 0.08271 0.08252 0.88104 D25 2.92987 0.00005 0.00000 0.09849 0.09861 3.02848 D26 -1.03421 0.00001 0.00000 0.14394 0.14385 -0.89036 D27 1.10878 0.00010 0.00000 0.15107 0.15064 1.25942 D28 3.11557 0.00027 0.00000 0.15696 0.15699 -3.01063 D29 3.09567 0.00003 0.00000 0.15139 0.15131 -3.03621 D30 -1.04452 0.00012 0.00000 0.15852 0.15810 -0.88643 D31 0.96226 0.00029 0.00000 0.16441 0.16445 1.12671 D32 1.08382 -0.00004 0.00000 0.16592 0.16587 1.24970 D33 -3.05637 0.00006 0.00000 0.17305 0.17266 -2.88371 D34 -1.04959 0.00023 0.00000 0.17894 0.17901 -0.87058 D35 0.15506 -0.00075 0.00000 -0.17175 -0.17315 -0.01809 D36 -1.68815 -0.00049 0.00000 -0.11306 -0.11290 -1.80105 D37 1.93029 -0.00052 0.00000 -0.17551 -0.17690 1.75339 D38 -1.65988 -0.00077 0.00000 -0.12614 -0.12632 -1.78621 D39 2.78010 -0.00051 0.00000 -0.06745 -0.06607 2.71402 D40 0.11534 -0.00054 0.00000 -0.12990 -0.13007 -0.01472 D41 1.91901 -0.00008 0.00000 -0.12055 -0.12201 1.79700 D42 0.07581 0.00018 0.00000 -0.06186 -0.06176 0.01405 D43 -2.58894 0.00015 0.00000 -0.12430 -0.12576 -2.71470 Item Value Threshold Converged? Maximum Force 0.003937 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.254966 0.001800 NO RMS Displacement 0.080884 0.001200 NO Predicted change in Energy=-2.325287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209720 1.232429 -0.689977 2 1 0 0.964255 1.845927 -1.208859 3 6 0 0.214753 1.236386 0.705666 4 1 0 0.960032 1.864470 1.222024 5 6 0 -0.592675 0.384370 -1.430513 6 1 0 -1.598675 0.079068 -1.104049 7 1 0 -0.408671 0.284658 -2.508393 8 6 0 -0.565613 0.379427 1.430685 9 1 0 -0.397644 0.263212 2.511483 10 1 0 -1.571328 0.072256 1.097085 11 6 0 0.230368 -1.447161 -0.692557 12 1 0 -0.546659 -1.999791 -1.243843 13 1 0 1.165148 -1.272974 -1.243309 14 6 0 0.228143 -1.458202 0.682564 15 1 0 1.150201 -1.281570 1.253096 16 1 0 -0.559345 -2.008454 1.218898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102244 0.000000 3 C 1.395658 2.144458 0.000000 4 H 2.148998 2.430957 1.102976 0.000000 5 C 1.382547 2.146931 2.437444 3.411385 0.000000 6 H 2.184489 3.114705 2.811223 3.891691 1.100829 7 H 2.141802 2.451790 3.409490 4.276115 1.098009 8 C 2.413702 3.385012 1.367114 2.139272 2.861330 9 H 3.399649 4.266228 2.140811 2.463740 3.948677 10 H 2.776999 3.859076 2.167600 3.104098 2.728357 11 C 2.679671 3.413150 3.026003 3.894217 2.139272 12 H 3.365431 4.132026 3.853982 4.825260 2.391900 13 H 2.737893 3.125554 3.316420 3.995434 2.423174 14 C 3.020546 3.877707 2.694719 3.444825 2.921285 15 H 3.313642 3.984600 2.741321 3.151935 3.607593 16 H 3.839086 4.803292 3.375147 4.160295 3.570167 6 7 8 9 10 6 H 0.000000 7 H 1.852177 0.000000 8 C 2.753600 3.943342 0.000000 9 H 3.814244 5.019934 1.099929 0.000000 10 H 2.201315 3.794253 1.103225 1.847842 0.000000 11 C 2.417457 2.589369 2.911729 3.685871 2.959317 12 H 2.334082 2.614735 3.579684 4.387011 3.289874 13 H 3.079956 2.550208 3.588343 4.347488 3.843877 14 C 2.982021 3.691246 2.136963 2.588401 2.398379 15 H 3.868306 4.362563 2.394674 2.523036 3.043666 16 H 3.291510 4.378786 2.397263 2.618662 2.316960 11 12 13 14 15 11 C 0.000000 12 H 1.101402 0.000000 13 H 1.098855 1.859717 0.000000 14 C 1.375167 2.145852 2.149715 0.000000 15 H 2.158490 3.103205 2.496465 1.098588 0.000000 16 H 2.142978 2.462789 3.094716 1.100259 1.857976 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 -1.204360 -0.732255 -0.298328 2 1 0 -1.780843 -1.266673 -1.070990 3 6 0 -1.258358 0.662350 -0.293442 4 1 0 -1.886840 1.161879 -1.049774 5 6 0 -0.349397 -1.448404 0.518743 6 1 0 -0.079843 -1.119313 1.534058 7 1 0 -0.206696 -2.520517 0.329444 8 6 0 -0.446659 1.411266 0.512331 9 1 0 -0.365437 2.496842 0.354940 10 1 0 -0.151507 1.080805 1.522671 11 6 0 1.473332 -0.638839 -0.255046 12 1 0 2.026936 -1.176227 0.530972 13 1 0 1.341152 -1.187950 -1.197643 14 6 0 1.434884 0.735735 -0.242694 15 1 0 1.259661 1.306966 -1.164588 16 1 0 1.946774 1.285067 0.561527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3197109 3.8896860 2.4548405 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 142.1447462221 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999465 -0.000753 0.006277 -0.032098 Ang= -3.75 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112405951293 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -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 -0.006324998 0.001730450 -0.010298316 2 1 0.001563581 -0.001380654 -0.000341277 3 6 0.003164381 0.009437588 -0.000914797 4 1 0.001942095 -0.001748920 -0.000418495 5 6 0.004712467 0.006515941 0.003584708 6 1 0.002798022 -0.000970992 0.002196755 7 1 -0.001006342 -0.000287972 -0.001227581 8 6 -0.010039071 -0.004121718 0.009394021 9 1 -0.000343008 0.000196469 0.000240207 10 1 0.002910425 -0.001174232 -0.001718362 11 6 0.000605788 -0.006198980 -0.001002300 12 1 0.000351468 0.000973429 -0.000403480 13 1 -0.000239296 0.001258142 -0.000621886 14 6 -0.000623917 -0.004648005 0.001006466 15 1 0.000579479 0.000105214 -0.000496636 16 1 -0.000051074 0.000314238 0.001020974 ------------------------------------------------------------------- Cartesian Forces: Max 0.010298316 RMS 0.003654336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011879677 RMS 0.002019900 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 11 12 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12476 0.00118 0.00496 0.00855 0.00920 Eigenvalues --- 0.01493 0.01621 0.02046 0.02483 0.03008 Eigenvalues --- 0.03311 0.03611 0.03761 0.03874 0.04751 Eigenvalues --- 0.05115 0.05225 0.05456 0.05711 0.06042 Eigenvalues --- 0.06649 0.08160 0.09089 0.10132 0.10411 Eigenvalues --- 0.10677 0.12998 0.14895 0.36238 0.38481 Eigenvalues --- 0.38526 0.38595 0.38702 0.39679 0.40288 Eigenvalues --- 0.41379 0.41737 0.42288 0.44248 0.52598 Eigenvalues --- 0.56513 0.63583 Eigenvectors required to have negative eigenvalues: R11 R8 D12 D8 D15 1 0.61126 0.58361 0.17417 -0.16861 0.16312 D5 D43 A18 A11 D39 1 -0.16112 -0.15603 -0.14486 -0.13932 0.13115 RFO step: Lambda0=3.284604608D-04 Lambda=-1.78843948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02217484 RMS(Int)= 0.00051126 Iteration 2 RMS(Cart)= 0.00050248 RMS(Int)= 0.00025546 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 0.00046 0.00000 -0.00083 -0.00083 2.08211 R2 2.63741 0.00523 0.00000 0.00180 0.00206 2.63947 R3 2.61264 -0.00610 0.00000 -0.00097 -0.00068 2.61195 R4 2.08432 0.00012 0.00000 -0.00221 -0.00221 2.08211 R5 2.58347 0.01188 0.00000 0.03036 0.03035 2.61382 R6 2.08027 -0.00164 0.00000 0.00015 0.00015 2.08041 R7 2.07494 0.00106 0.00000 0.00199 0.00199 2.07693 R8 4.04264 0.00374 0.00000 -0.04173 -0.04160 4.00104 R9 2.07856 0.00016 0.00000 -0.00208 -0.00208 2.07649 R10 2.08479 -0.00181 0.00000 -0.00483 -0.00483 2.07997 R11 4.03828 0.00427 0.00000 -0.03572 -0.03602 4.00226 R12 2.08135 -0.00053 0.00000 -0.00221 -0.00221 2.07914 R13 2.07654 0.00031 0.00000 0.00151 0.00151 2.07804 R14 2.59869 0.00289 0.00000 0.01961 0.01934 2.61803 R15 2.07603 0.00025 0.00000 0.00164 0.00164 2.07767 R16 2.07919 0.00038 0.00000 -0.00027 -0.00027 2.07892 A1 2.05635 0.00124 0.00000 0.01138 0.01078 2.06713 A2 2.07894 0.00056 0.00000 0.00879 0.00813 2.08707 A3 2.14059 -0.00196 0.00000 -0.02573 -0.02555 2.11504 A4 2.06258 0.00011 0.00000 0.00450 0.00412 2.06669 A5 2.12526 -0.00099 0.00000 -0.00955 -0.00958 2.11568 A6 2.08791 0.00074 0.00000 0.00024 -0.00013 2.08778 A7 2.14320 -0.00029 0.00000 -0.02742 -0.02712 2.11608 A8 2.07631 -0.00066 0.00000 0.01797 0.01723 2.09354 A9 1.68817 0.00517 0.00000 0.04450 0.04490 1.73307 A10 2.00323 0.00083 0.00000 -0.00008 -0.00013 2.00311 A11 1.58264 -0.00391 0.00000 -0.02919 -0.02870 1.55394 A12 1.76849 -0.00119 0.00000 0.00587 0.00460 1.77310 A13 2.09459 0.00032 0.00000 -0.00101 -0.00110 2.09349 A14 2.13474 -0.00073 0.00000 -0.01650 -0.01656 2.11818 A15 1.71262 0.00145 0.00000 0.01940 0.01949 1.73211 A16 1.98988 0.00068 0.00000 0.01188 0.01185 2.00173 A17 1.76850 -0.00013 0.00000 0.00638 0.00622 1.77471 A18 1.56412 -0.00224 0.00000 -0.01267 -0.01246 1.55165 A19 1.55628 0.00067 0.00000 0.02125 0.02126 1.57754 A20 1.58947 -0.00164 0.00000 0.00190 0.00165 1.59112 A21 1.92964 -0.00018 0.00000 -0.01539 -0.01523 1.91442 A22 2.01398 -0.00035 0.00000 0.00050 0.00043 2.01441 A23 2.08903 -0.00066 0.00000 0.00443 0.00455 2.09357 A24 2.09883 0.00145 0.00000 -0.00750 -0.00760 2.09123 A25 1.92173 -0.00084 0.00000 0.00142 0.00125 1.92298 A26 1.56248 0.00159 0.00000 0.02124 0.02149 1.58397 A27 1.56435 -0.00108 0.00000 0.00775 0.00774 1.57209 A28 2.11375 -0.00077 0.00000 -0.01860 -0.01882 2.09493 A29 2.08589 0.00100 0.00000 0.00858 0.00858 2.09447 A30 2.01305 -0.00010 0.00000 -0.00184 -0.00209 2.01095 D1 0.01773 -0.00005 0.00000 -0.01355 -0.01367 0.00406 D2 -2.99255 0.00113 0.00000 0.02874 0.02847 -2.96408 D3 3.02846 -0.00144 0.00000 -0.06231 -0.06225 2.96621 D4 0.01819 -0.00026 0.00000 -0.02002 -0.02011 -0.00192 D5 -2.67534 -0.00130 0.00000 -0.04338 -0.04344 -2.71878 D6 0.08037 -0.00152 0.00000 -0.07220 -0.07255 0.00782 D7 1.94676 0.00005 0.00000 -0.03269 -0.03257 1.91419 D8 0.59874 0.00006 0.00000 0.00585 0.00553 0.60426 D9 -2.92875 -0.00016 0.00000 -0.02298 -0.02358 -2.95232 D10 -1.06235 0.00142 0.00000 0.01653 0.01640 -1.04595 D11 2.92831 -0.00016 0.00000 0.02132 0.02151 2.94981 D12 -0.61258 0.00082 0.00000 0.00716 0.00738 -0.60520 D13 1.04063 -0.00107 0.00000 0.00128 0.00151 1.04214 D14 -0.08011 0.00108 0.00000 0.06391 0.06385 -0.01626 D15 2.66219 0.00207 0.00000 0.04975 0.04972 2.71191 D16 -1.96778 0.00018 0.00000 0.04387 0.04385 -1.92393 D17 3.03169 0.00048 0.00000 0.01407 0.01377 3.04546 D18 -1.23769 0.00015 0.00000 0.01485 0.01463 -1.22305 D19 0.90975 0.00095 0.00000 0.00337 0.00310 0.91286 D20 0.88231 0.00089 0.00000 0.04208 0.04213 0.92444 D21 2.89612 0.00056 0.00000 0.04286 0.04299 2.93911 D22 -1.23963 0.00136 0.00000 0.03138 0.03146 -1.20816 D23 -1.13277 0.00106 0.00000 0.04817 0.04823 -1.08454 D24 0.88104 0.00073 0.00000 0.04894 0.04909 0.93013 D25 3.02848 0.00153 0.00000 0.03746 0.03756 3.06604 D26 -0.89036 0.00086 0.00000 -0.00733 -0.00710 -0.89746 D27 1.25942 0.00052 0.00000 -0.01809 -0.01793 1.24149 D28 -3.01063 0.00042 0.00000 -0.02026 -0.02005 -3.03068 D29 -3.03621 0.00007 0.00000 -0.01460 -0.01457 -3.05078 D30 -0.88643 -0.00027 0.00000 -0.02536 -0.02540 -0.91183 D31 1.12671 -0.00037 0.00000 -0.02753 -0.02752 1.09919 D32 1.24970 -0.00013 0.00000 -0.02454 -0.02448 1.22522 D33 -2.88371 -0.00047 0.00000 -0.03530 -0.03531 -2.91902 D34 -0.87058 -0.00057 0.00000 -0.03746 -0.03743 -0.90801 D35 -0.01809 0.00206 0.00000 0.00962 0.00966 -0.00843 D36 -1.80105 0.00100 0.00000 -0.00901 -0.00887 -1.80992 D37 1.75339 0.00065 0.00000 0.02441 0.02444 1.77783 D38 -1.78621 0.00167 0.00000 -0.00912 -0.00917 -1.79537 D39 2.71402 0.00062 0.00000 -0.02775 -0.02770 2.68633 D40 -0.01472 0.00026 0.00000 0.00567 0.00562 -0.00911 D41 1.79700 0.00062 0.00000 -0.00264 -0.00260 1.79440 D42 0.01405 -0.00044 0.00000 -0.02127 -0.02113 -0.00709 D43 -2.71470 -0.00079 0.00000 0.01215 0.01218 -2.70252 Item Value Threshold Converged? Maximum Force 0.011880 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.115415 0.001800 NO RMS Displacement 0.022155 0.001200 NO Predicted change in Energy=-7.760955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210484 1.260957 -0.694913 2 1 0 0.971640 1.860382 -1.219610 3 6 0 0.213536 1.257092 0.701825 4 1 0 0.974734 1.856847 1.226086 5 6 0 -0.576278 0.378777 -1.411297 6 1 0 -1.566020 0.067735 -1.042975 7 1 0 -0.434843 0.273888 -2.496162 8 6 0 -0.572049 0.372168 1.418020 9 1 0 -0.424018 0.259849 2.501024 10 1 0 -1.564566 0.064284 1.055261 11 6 0 0.223017 -1.448033 -0.699491 12 1 0 -0.544342 -2.008476 -1.254088 13 1 0 1.163834 -1.273429 -1.241350 14 6 0 0.216460 -1.452045 0.685892 15 1 0 1.151125 -1.287654 1.241035 16 1 0 -0.560706 -2.008290 1.230742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101806 0.000000 3 C 1.396747 2.151881 0.000000 4 H 2.151604 2.445700 1.101806 0.000000 5 C 1.382186 2.151266 2.420853 3.397957 0.000000 6 H 2.168153 3.111993 2.761470 3.847725 1.100907 7 H 2.152962 2.474822 3.407962 4.283432 1.099062 8 C 2.422146 3.399243 1.383174 2.152591 2.829328 9 H 3.408640 4.284003 2.153621 2.476363 3.917088 10 H 2.765129 3.851409 2.170105 3.112958 2.675729 11 C 2.709023 3.431701 3.046552 3.898096 2.117257 12 H 3.401710 4.155413 3.881226 4.837311 2.392638 13 H 2.762351 3.139775 3.329045 3.990317 2.405548 14 C 3.044181 3.895306 2.709186 3.437376 2.894571 15 H 3.335884 3.999640 2.765060 3.149480 3.577119 16 H 3.871803 4.828969 3.397341 4.158952 3.560717 6 7 8 9 10 6 H 0.000000 7 H 1.853055 0.000000 8 C 2.671545 3.917819 0.000000 9 H 3.728405 4.997217 1.098830 0.000000 10 H 2.098239 3.732668 1.100670 1.851843 0.000000 11 C 2.369850 2.574067 2.903294 3.684944 2.926040 12 H 2.323585 2.600754 3.578882 4.388695 3.266540 13 H 3.047979 2.554312 3.576805 4.344834 3.808946 14 C 2.911347 3.678111 2.117903 2.575946 2.368067 15 H 3.799560 4.349753 2.399097 2.542325 3.039280 16 H 3.238877 4.371955 2.387841 2.603220 2.309565 11 12 13 14 15 11 C 0.000000 12 H 1.100234 0.000000 13 H 1.099652 1.859656 0.000000 14 C 1.385404 2.156839 2.154921 0.000000 15 H 2.157022 3.101585 2.482459 1.099457 0.000000 16 H 2.157293 2.484884 3.102467 1.100117 1.857360 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 -1.242057 -0.720023 -0.285279 2 1 0 -1.818821 -1.256643 -1.055577 3 6 0 -1.266103 0.676513 -0.288763 4 1 0 -1.864191 1.188633 -1.059477 5 6 0 -0.358191 -1.418572 0.515501 6 1 0 -0.070179 -1.044060 1.509879 7 1 0 -0.229398 -2.501126 0.376115 8 6 0 -0.408149 1.410309 0.510379 9 1 0 -0.315216 2.495339 0.363749 10 1 0 -0.108704 1.053825 1.507739 11 6 0 1.466344 -0.670369 -0.255238 12 1 0 2.025645 -1.213606 0.521029 13 1 0 1.317431 -1.215651 -1.198492 14 6 0 1.442522 0.714816 -0.249107 15 1 0 1.281765 1.266522 -1.186436 16 1 0 1.975466 1.270723 0.536512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723935 3.8623229 2.4553037 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 142.1960261863 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.002881 -0.003691 0.007933 Ang= 1.06 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111664225061 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -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 0.000305289 0.000121731 0.000385407 2 1 -0.000043344 0.000165520 0.000029244 3 6 -0.000697735 -0.000110328 0.000295535 4 1 0.000043277 -0.000091584 0.000043845 5 6 0.000116542 -0.001360331 -0.000063521 6 1 0.000049714 0.000115494 -0.000073282 7 1 -0.000076888 0.000009073 0.000089233 8 6 0.000924223 -0.000408869 -0.000869486 9 1 0.000011561 0.000068502 0.000055777 10 1 -0.000023472 0.000267564 -0.000157379 11 6 -0.000355084 0.001022716 0.001910834 12 1 0.000095103 0.000168103 0.000036975 13 1 -0.000134718 -0.000140392 -0.000128322 14 6 -0.000443781 0.000560222 -0.001209982 15 1 0.000186071 -0.000045853 -0.000155128 16 1 0.000043243 -0.000341567 -0.000189748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910834 RMS 0.000495336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865341 RMS 0.000278116 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 11 12 13 14 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12222 0.00037 0.00684 0.00883 0.00978 Eigenvalues --- 0.01484 0.01645 0.02047 0.02505 0.03027 Eigenvalues --- 0.03334 0.03643 0.03772 0.03926 0.04801 Eigenvalues --- 0.05130 0.05327 0.05583 0.05738 0.06069 Eigenvalues --- 0.06666 0.08200 0.09021 0.10207 0.10367 Eigenvalues --- 0.10622 0.13195 0.14930 0.36409 0.38485 Eigenvalues --- 0.38525 0.38595 0.38703 0.39727 0.40323 Eigenvalues --- 0.41377 0.41749 0.42288 0.44318 0.52773 Eigenvalues --- 0.56525 0.63895 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D15 1 -0.59855 -0.59430 0.17062 0.17009 -0.15512 D12 D43 A11 A18 D39 1 -0.15248 0.15077 0.14648 0.13810 -0.13573 RFO step: Lambda0=6.676452713D-06 Lambda=-1.00355593D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04159550 RMS(Int)= 0.00094918 Iteration 2 RMS(Cart)= 0.00114945 RMS(Int)= 0.00026233 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00026233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08211 0.00005 0.00000 0.00021 0.00021 2.08233 R2 2.63947 -0.00032 0.00000 0.00144 0.00174 2.64121 R3 2.61195 0.00039 0.00000 0.00362 0.00371 2.61566 R4 2.08211 0.00000 0.00000 -0.00009 -0.00009 2.08202 R5 2.61382 -0.00085 0.00000 -0.00610 -0.00588 2.60794 R6 2.08041 -0.00010 0.00000 -0.00246 -0.00246 2.07795 R7 2.07693 -0.00010 0.00000 -0.00191 -0.00191 2.07502 R8 4.00104 -0.00092 0.00000 0.04265 0.04257 4.04361 R9 2.07649 0.00005 0.00000 0.00134 0.00134 2.07783 R10 2.07997 0.00000 0.00000 0.00141 0.00141 2.08137 R11 4.00226 -0.00049 0.00000 -0.03488 -0.03500 3.96725 R12 2.07914 -0.00017 0.00000 -0.00078 -0.00078 2.07836 R13 2.07804 -0.00007 0.00000 -0.00037 -0.00037 2.07768 R14 2.61803 -0.00187 0.00000 -0.00985 -0.01015 2.60789 R15 2.07767 0.00007 0.00000 0.00221 0.00221 2.07988 R16 2.07892 0.00005 0.00000 0.00121 0.00121 2.08013 A1 2.06713 0.00003 0.00000 -0.00495 -0.00480 2.06234 A2 2.08707 0.00020 0.00000 0.00437 0.00453 2.09160 A3 2.11504 -0.00024 0.00000 0.00194 0.00159 2.11663 A4 2.06669 0.00012 0.00000 0.00179 0.00182 2.06851 A5 2.11568 -0.00015 0.00000 -0.00716 -0.00743 2.10825 A6 2.08778 0.00001 0.00000 0.00217 0.00220 2.08998 A7 2.11608 -0.00002 0.00000 0.00505 0.00471 2.12079 A8 2.09354 0.00002 0.00000 0.00138 0.00163 2.09517 A9 1.73307 -0.00006 0.00000 -0.00873 -0.00903 1.72403 A10 2.00311 -0.00003 0.00000 -0.00131 -0.00129 2.00182 A11 1.55394 -0.00002 0.00000 -0.01658 -0.01644 1.53750 A12 1.77310 0.00014 0.00000 0.01260 0.01273 1.78583 A13 2.09349 -0.00012 0.00000 0.00436 0.00446 2.09795 A14 2.11818 -0.00008 0.00000 -0.01450 -0.01464 2.10354 A15 1.73211 0.00029 0.00000 0.00836 0.00793 1.74004 A16 2.00173 0.00011 0.00000 0.00322 0.00314 2.00487 A17 1.77471 -0.00003 0.00000 0.00191 0.00208 1.77679 A18 1.55165 -0.00002 0.00000 0.00591 0.00613 1.55778 A19 1.57754 -0.00027 0.00000 -0.01430 -0.01411 1.56343 A20 1.59112 -0.00014 0.00000 -0.03413 -0.03356 1.55757 A21 1.91442 0.00044 0.00000 0.02296 0.02176 1.93618 A22 2.01441 -0.00006 0.00000 -0.01426 -0.01477 1.99964 A23 2.09357 -0.00007 0.00000 0.01310 0.01335 2.10692 A24 2.09123 0.00010 0.00000 0.00995 0.01000 2.10123 A25 1.92298 -0.00020 0.00000 -0.02366 -0.02479 1.89819 A26 1.58397 0.00010 0.00000 0.02634 0.02661 1.61058 A27 1.57209 0.00034 0.00000 0.01338 0.01398 1.58607 A28 2.09493 0.00002 0.00000 -0.01306 -0.01293 2.08200 A29 2.09447 -0.00023 0.00000 0.00651 0.00677 2.10124 A30 2.01095 0.00012 0.00000 0.00071 0.00034 2.01129 D1 0.00406 -0.00007 0.00000 -0.00334 -0.00333 0.00073 D2 -2.96408 0.00007 0.00000 0.01751 0.01754 -2.94654 D3 2.96621 -0.00008 0.00000 0.00580 0.00577 2.97199 D4 -0.00192 0.00005 0.00000 0.02664 0.02664 0.02472 D5 -2.71878 0.00008 0.00000 -0.00373 -0.00380 -2.72258 D6 0.00782 0.00002 0.00000 0.01036 0.01039 0.01821 D7 1.91419 0.00015 0.00000 0.02034 0.02040 1.93459 D8 0.60426 0.00011 0.00000 -0.01202 -0.01211 0.59216 D9 -2.95232 0.00005 0.00000 0.00207 0.00208 -2.95024 D10 -1.04595 0.00018 0.00000 0.01205 0.01210 -1.03385 D11 2.94981 0.00000 0.00000 0.02652 0.02644 2.97625 D12 -0.60520 -0.00024 0.00000 0.00778 0.00787 -0.59733 D13 1.04214 -0.00011 0.00000 0.01698 0.01685 1.05899 D14 -0.01626 0.00013 0.00000 0.04766 0.04761 0.03135 D15 2.71191 -0.00012 0.00000 0.02892 0.02905 2.74096 D16 -1.92393 0.00002 0.00000 0.03812 0.03803 -1.88590 D17 3.04546 -0.00002 0.00000 -0.05115 -0.05146 2.99400 D18 -1.22305 -0.00009 0.00000 -0.06636 -0.06633 -1.28938 D19 0.91286 0.00007 0.00000 -0.06464 -0.06498 0.84788 D20 0.92444 0.00001 0.00000 -0.05257 -0.05281 0.87163 D21 2.93911 -0.00006 0.00000 -0.06779 -0.06768 2.87143 D22 -1.20816 0.00009 0.00000 -0.06606 -0.06633 -1.27450 D23 -1.08454 0.00003 0.00000 -0.04858 -0.04874 -1.13329 D24 0.93013 -0.00004 0.00000 -0.06379 -0.06362 0.86651 D25 3.06604 0.00011 0.00000 -0.06207 -0.06227 3.00377 D26 -0.89746 -0.00013 0.00000 -0.07212 -0.07187 -0.96932 D27 1.24149 -0.00011 0.00000 -0.08063 -0.08071 1.16078 D28 -3.03068 0.00002 0.00000 -0.07952 -0.07933 -3.11001 D29 -3.05078 -0.00009 0.00000 -0.08040 -0.08023 -3.13101 D30 -0.91183 -0.00007 0.00000 -0.08891 -0.08907 -1.00090 D31 1.09919 0.00006 0.00000 -0.08780 -0.08770 1.01149 D32 1.22522 -0.00019 0.00000 -0.08514 -0.08497 1.14024 D33 -2.91902 -0.00017 0.00000 -0.09366 -0.09382 -3.01284 D34 -0.90801 -0.00004 0.00000 -0.09254 -0.09244 -1.00045 D35 -0.00843 -0.00015 0.00000 0.07569 0.07557 0.06714 D36 -1.80992 -0.00016 0.00000 0.06519 0.06527 -1.74465 D37 1.77783 0.00003 0.00000 0.07991 0.07975 1.85758 D38 -1.79537 -0.00007 0.00000 0.07183 0.07180 -1.72357 D39 2.68633 -0.00008 0.00000 0.06133 0.06150 2.74783 D40 -0.00911 0.00011 0.00000 0.07605 0.07599 0.06688 D41 1.79440 0.00002 0.00000 0.05323 0.05301 1.84741 D42 -0.00709 0.00001 0.00000 0.04274 0.04271 0.03562 D43 -2.70252 0.00020 0.00000 0.05746 0.05720 -2.64533 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.148465 0.001800 NO RMS Displacement 0.041615 0.001200 NO Predicted change in Energy=-5.643925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221540 1.263722 -0.690572 2 1 0 0.995947 1.862115 -1.196976 3 6 0 0.204746 1.253374 0.706958 4 1 0 0.963485 1.842516 1.246489 5 6 0 -0.568995 0.396912 -1.425121 6 1 0 -1.563764 0.087890 -1.072890 7 1 0 -0.412871 0.293526 -2.507088 8 6 0 -0.582737 0.354657 1.397434 9 1 0 -0.474850 0.247346 2.486394 10 1 0 -1.559947 0.043360 0.995848 11 6 0 0.193652 -1.456146 -0.674633 12 1 0 -0.608935 -1.991130 -1.203079 13 1 0 1.107551 -1.302858 -1.266327 14 6 0 0.244860 -1.445953 0.704413 15 1 0 1.204469 -1.249054 1.206165 16 1 0 -0.482142 -2.026227 1.292984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101920 0.000000 3 C 1.397669 2.149774 0.000000 4 H 2.153530 2.443760 1.101756 0.000000 5 C 1.384148 2.155902 2.424451 3.402318 0.000000 6 H 2.171649 3.116953 2.766557 3.852949 1.099603 7 H 2.154876 2.482264 3.410696 4.287548 1.098051 8 C 2.415167 3.390522 1.380065 2.151118 2.822905 9 H 3.407505 4.282282 2.154143 2.480068 3.915505 10 H 2.739889 3.827394 2.159104 3.109258 2.639711 11 C 2.720057 3.453604 3.041449 3.894165 2.139786 12 H 3.398001 4.174109 3.851898 4.813495 2.398675 13 H 2.775580 3.167700 3.353093 4.028446 2.392748 14 C 3.047764 3.888795 2.699626 3.409442 2.931454 15 H 3.298151 3.936743 2.740583 3.101210 3.574639 16 H 3.905564 4.848078 3.401621 4.130275 3.642423 6 7 8 9 10 6 H 0.000000 7 H 1.850342 0.000000 8 C 2.671345 3.908694 0.000000 9 H 3.725542 4.994080 1.099540 0.000000 10 H 2.069221 3.694446 1.101415 1.854932 0.000000 11 C 2.373008 2.605209 2.859240 3.652516 2.848532 12 H 2.291500 2.637903 3.502296 4.317518 3.143065 13 H 3.017867 2.529746 3.563714 4.357756 3.747704 14 C 2.963545 3.711083 2.099379 2.561386 2.358032 15 H 3.826830 4.334004 2.408854 2.588109 3.058850 16 H 3.352128 4.452708 2.385297 2.567765 2.352264 11 12 13 14 15 11 C 0.000000 12 H 1.099822 0.000000 13 H 1.099459 1.850417 0.000000 14 C 1.380034 2.159794 2.156044 0.000000 15 H 2.145237 3.105410 2.474976 1.100625 0.000000 16 H 2.157130 2.499528 3.098461 1.100757 1.859084 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 -1.344632 -0.503979 -0.301659 2 1 0 -1.996289 -0.915993 -1.088942 3 6 0 -1.135590 0.877701 -0.274453 4 1 0 -1.629356 1.499530 -1.038253 5 6 0 -0.604370 -1.358574 0.496806 6 1 0 -0.264668 -1.059023 1.498803 7 1 0 -0.653618 -2.443427 0.334369 8 6 0 -0.160708 1.429028 0.531911 9 1 0 0.102383 2.492101 0.433692 10 1 0 0.074153 0.982235 1.510855 11 6 0 1.348943 -0.876056 -0.231500 12 1 0 1.789970 -1.479415 0.575384 13 1 0 1.127930 -1.435230 -1.151982 14 6 0 1.536138 0.490601 -0.272740 15 1 0 1.428472 1.020140 -1.231579 16 1 0 2.182344 0.986764 0.467467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3876029 3.8565057 2.4598880 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 142.2565588407 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996702 -0.004884 0.000325 0.081000 Ang= -9.31 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111918935688 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -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 -0.002326582 -0.001555410 -0.002806166 2 1 -0.000270963 -0.000245822 -0.000462177 3 6 0.002597757 0.000295258 -0.001015386 4 1 -0.000390246 0.000520523 -0.000103511 5 6 0.002997224 0.003103336 0.002824147 6 1 -0.000348204 0.000115026 0.000267246 7 1 0.000350842 -0.000251191 -0.000196598 8 6 -0.002894791 -0.000369361 0.002646279 9 1 0.000250299 -0.000255047 -0.000489364 10 1 -0.000572661 -0.000373217 0.001076247 11 6 0.000003982 -0.001080871 -0.004789926 12 1 -0.000372231 -0.000766106 0.000978923 13 1 0.000604563 0.000474748 0.000516038 14 6 0.001134180 -0.000250378 0.001145908 15 1 -0.000360737 -0.000311057 0.000725592 16 1 -0.000402432 0.000949568 -0.000317253 ------------------------------------------------------------------- Cartesian Forces: Max 0.004789926 RMS 0.001444238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003909688 RMS 0.000757725 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 13 14 16 17 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 --- -0.12112 0.00047 0.00823 0.00994 0.01156 Eigenvalues --- 0.01506 0.01655 0.02044 0.02486 0.03062 Eigenvalues --- 0.03314 0.03701 0.03777 0.04100 0.04830 Eigenvalues --- 0.05168 0.05330 0.05567 0.05745 0.06082 Eigenvalues --- 0.06693 0.08225 0.08984 0.10266 0.10382 Eigenvalues --- 0.10609 0.13194 0.14980 0.36361 0.38487 Eigenvalues --- 0.38529 0.38597 0.38704 0.39814 0.40325 Eigenvalues --- 0.41387 0.41773 0.42291 0.44302 0.53094 Eigenvalues --- 0.56603 0.63963 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D5 D15 1 -0.59893 -0.59418 0.17493 0.17376 -0.15670 D12 D43 A11 A18 D39 1 -0.15276 0.15153 0.14473 0.13671 -0.13571 RFO step: Lambda0=2.595394710D-06 Lambda=-5.04413410D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02283095 RMS(Int)= 0.00030306 Iteration 2 RMS(Cart)= 0.00033469 RMS(Int)= 0.00011054 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08233 -0.00011 0.00000 -0.00009 -0.00009 2.08224 R2 2.64121 0.00116 0.00000 0.00062 0.00072 2.64194 R3 2.61566 -0.00391 0.00000 -0.00639 -0.00638 2.60928 R4 2.08202 -0.00004 0.00000 -0.00009 -0.00009 2.08192 R5 2.60794 0.00311 0.00000 0.00394 0.00404 2.61198 R6 2.07795 0.00037 0.00000 0.00271 0.00271 2.08066 R7 2.07502 0.00027 0.00000 0.00196 0.00196 2.07698 R8 4.04361 0.00044 0.00000 -0.04162 -0.04166 4.00195 R9 2.07783 -0.00044 0.00000 -0.00198 -0.00198 2.07585 R10 2.08137 0.00022 0.00000 -0.00151 -0.00151 2.07986 R11 3.96725 0.00071 0.00000 0.04098 0.04096 4.00821 R12 2.07836 0.00017 0.00000 0.00072 0.00072 2.07908 R13 2.07768 0.00029 0.00000 0.00038 0.00038 2.07806 R14 2.60789 0.00249 0.00000 0.00376 0.00366 2.61155 R15 2.07988 -0.00004 0.00000 -0.00209 -0.00209 2.07779 R16 2.08013 -0.00040 0.00000 -0.00135 -0.00135 2.07878 A1 2.06234 0.00047 0.00000 0.00462 0.00465 2.06699 A2 2.09160 -0.00079 0.00000 -0.00379 -0.00376 2.08783 A3 2.11663 0.00031 0.00000 -0.00147 -0.00153 2.11510 A4 2.06851 -0.00026 0.00000 -0.00168 -0.00176 2.06676 A5 2.10825 0.00013 0.00000 0.00581 0.00577 2.11402 A6 2.08998 0.00020 0.00000 -0.00041 -0.00051 2.08948 A7 2.12079 -0.00004 0.00000 -0.00515 -0.00543 2.11536 A8 2.09517 -0.00021 0.00000 -0.00121 -0.00110 2.09407 A9 1.72403 0.00101 0.00000 0.01677 0.01683 1.74087 A10 2.00182 0.00018 0.00000 0.00077 0.00080 2.00262 A11 1.53750 -0.00007 0.00000 0.01179 0.01184 1.54935 A12 1.78583 -0.00078 0.00000 -0.01486 -0.01489 1.77093 A13 2.09795 0.00046 0.00000 -0.00174 -0.00186 2.09609 A14 2.10354 0.00023 0.00000 0.01344 0.01330 2.11684 A15 1.74004 -0.00129 0.00000 -0.01608 -0.01609 1.72394 A16 2.00487 -0.00047 0.00000 -0.00151 -0.00160 2.00327 A17 1.77679 0.00031 0.00000 -0.00301 -0.00309 1.77371 A18 1.55778 0.00048 0.00000 -0.00405 -0.00386 1.55392 A19 1.56343 0.00137 0.00000 0.01874 0.01865 1.58208 A20 1.55757 0.00024 0.00000 0.02054 0.02066 1.57822 A21 1.93618 -0.00126 0.00000 -0.01828 -0.01853 1.91765 A22 1.99964 0.00064 0.00000 0.01480 0.01447 2.01410 A23 2.10692 -0.00065 0.00000 -0.01574 -0.01561 2.09131 A24 2.10123 -0.00004 0.00000 -0.00544 -0.00542 2.09581 A25 1.89819 0.00091 0.00000 0.02141 0.02121 1.91941 A26 1.61058 -0.00012 0.00000 -0.01998 -0.02008 1.59050 A27 1.58607 -0.00111 0.00000 -0.02280 -0.02263 1.56344 A28 2.08200 0.00002 0.00000 0.01361 0.01366 2.09566 A29 2.10124 0.00021 0.00000 -0.00547 -0.00531 2.09593 A30 2.01129 -0.00013 0.00000 0.00032 -0.00008 2.01121 D1 0.00073 0.00006 0.00000 0.00002 0.00004 0.00077 D2 -2.94654 -0.00035 0.00000 -0.02166 -0.02166 -2.96820 D3 2.97199 -0.00008 0.00000 -0.00466 -0.00460 2.96739 D4 0.02472 -0.00049 0.00000 -0.02634 -0.02630 -0.00158 D5 -2.72258 0.00016 0.00000 0.01453 0.01452 -2.70806 D6 0.01821 -0.00002 0.00000 -0.00169 -0.00169 0.01651 D7 1.93459 -0.00037 0.00000 -0.00894 -0.00892 1.92568 D8 0.59216 0.00018 0.00000 0.01848 0.01840 0.61056 D9 -2.95024 -0.00001 0.00000 0.00225 0.00219 -2.94805 D10 -1.03385 -0.00036 0.00000 -0.00499 -0.00503 -1.03888 D11 2.97625 -0.00029 0.00000 -0.02458 -0.02454 2.95171 D12 -0.59733 0.00018 0.00000 0.00227 0.00239 -0.59494 D13 1.05899 0.00002 0.00000 -0.00928 -0.00925 1.04974 D14 0.03135 -0.00065 0.00000 -0.04639 -0.04640 -0.01504 D15 2.74096 -0.00019 0.00000 -0.01954 -0.01946 2.72150 D16 -1.88590 -0.00034 0.00000 -0.03109 -0.03111 -1.91701 D17 2.99400 -0.00023 0.00000 0.01144 0.01130 3.00530 D18 -1.28938 0.00038 0.00000 0.02561 0.02574 -1.26364 D19 0.84788 0.00016 0.00000 0.02463 0.02457 0.87245 D20 0.87163 -0.00023 0.00000 0.01383 0.01360 0.88523 D21 2.87143 0.00038 0.00000 0.02800 0.02805 2.89948 D22 -1.27450 0.00016 0.00000 0.02702 0.02687 -1.24762 D23 -1.13329 -0.00035 0.00000 0.01134 0.01119 -1.12209 D24 0.86651 0.00026 0.00000 0.02551 0.02563 0.89215 D25 3.00377 0.00004 0.00000 0.02453 0.02446 3.02824 D26 -0.96932 0.00034 0.00000 0.02953 0.02958 -0.93974 D27 1.16078 0.00054 0.00000 0.04138 0.04122 1.20200 D28 -3.11001 0.00035 0.00000 0.03982 0.03999 -3.07003 D29 -3.13101 0.00020 0.00000 0.03834 0.03836 -3.09265 D30 -1.00090 0.00040 0.00000 0.05018 0.05000 -0.95090 D31 1.01149 0.00022 0.00000 0.04862 0.04876 1.06025 D32 1.14024 0.00055 0.00000 0.04104 0.04110 1.18134 D33 -3.01284 0.00075 0.00000 0.05289 0.05274 -2.96010 D34 -1.00045 0.00056 0.00000 0.05133 0.05151 -0.94894 D35 0.06714 0.00085 0.00000 -0.02760 -0.02763 0.03950 D36 -1.74465 0.00040 0.00000 -0.02349 -0.02352 -1.76818 D37 1.85758 0.00018 0.00000 -0.04432 -0.04435 1.81323 D38 -1.72357 0.00032 0.00000 -0.03056 -0.03060 -1.75417 D39 2.74783 -0.00013 0.00000 -0.02645 -0.02649 2.72133 D40 0.06688 -0.00036 0.00000 -0.04728 -0.04732 0.01955 D41 1.84741 0.00029 0.00000 -0.01680 -0.01684 1.83058 D42 0.03562 -0.00017 0.00000 -0.01269 -0.01273 0.02290 D43 -2.64533 -0.00039 0.00000 -0.03352 -0.03356 -2.67888 Item Value Threshold Converged? Maximum Force 0.003910 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.077368 0.001800 NO RMS Displacement 0.022847 0.001200 NO Predicted change in Energy=-2.619490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216742 1.261563 -0.689744 2 1 0 0.980012 1.864677 -1.207237 3 6 0 0.208669 1.255325 0.708270 4 1 0 0.965399 1.854326 1.239602 5 6 0 -0.564239 0.382235 -1.413192 6 1 0 -1.559652 0.076414 -1.055543 7 1 0 -0.411928 0.275754 -2.496457 8 6 0 -0.583295 0.369371 1.414219 9 1 0 -0.448485 0.253203 2.498200 10 1 0 -1.568321 0.056597 1.035735 11 6 0 0.207407 -1.455242 -0.696910 12 1 0 -0.583387 -2.007823 -1.225819 13 1 0 1.134544 -1.297458 -1.266802 14 6 0 0.233735 -1.447014 0.684786 15 1 0 1.177892 -1.261247 1.216761 16 1 0 -0.523083 -2.006630 1.254131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101874 0.000000 3 C 1.398052 2.153009 0.000000 4 H 2.152727 2.446905 1.101707 0.000000 5 C 1.380770 2.150527 2.420801 3.397671 0.000000 6 H 2.166556 3.109790 2.761852 3.847668 1.101039 7 H 2.152036 2.474725 3.408076 4.283348 1.099091 8 C 2.421306 3.398808 1.382202 2.152681 2.827505 9 H 3.409150 4.285758 2.154054 2.479261 3.915232 10 H 2.759651 3.846307 2.168381 3.113379 2.666733 11 C 2.716830 3.446623 3.053147 3.908692 2.117739 12 H 3.408294 4.176221 3.875073 4.836656 2.397468 13 H 2.779198 3.166469 3.357806 4.030437 2.393463 14 C 3.037435 3.886384 2.702557 3.426660 2.895588 15 H 3.305017 3.960596 2.744283 3.122895 3.557065 16 H 3.873897 4.827489 3.387296 4.137967 3.580920 6 7 8 9 10 6 H 0.000000 7 H 1.852901 0.000000 8 C 2.671857 3.915549 0.000000 9 H 3.727604 4.994842 1.098492 0.000000 10 H 2.091389 3.723125 1.100616 1.852429 0.000000 11 C 2.365816 2.572604 2.900222 3.682079 2.905327 12 H 2.307841 2.618901 3.552584 4.358757 3.216606 13 H 3.031641 2.525594 3.594046 4.368727 3.800082 14 C 2.926741 3.674931 2.121053 2.577718 2.373060 15 H 3.800901 4.321792 2.408254 2.565297 3.051421 16 H 3.278436 4.391873 2.382149 2.580720 2.323171 11 12 13 14 15 11 C 0.000000 12 H 1.100203 0.000000 13 H 1.099661 1.859458 0.000000 14 C 1.381972 2.152350 2.154651 0.000000 15 H 2.154440 3.102527 2.484205 1.099517 0.000000 16 H 2.155043 2.480684 3.099316 1.100044 1.857500 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 -1.232632 -0.733716 -0.290094 2 1 0 -1.805588 -1.272532 -1.061797 3 6 0 -1.274400 0.663701 -0.284434 4 1 0 -1.879267 1.173242 -1.051417 5 6 0 -0.341441 -1.425623 0.505877 6 1 0 -0.063746 -1.056452 1.505319 7 1 0 -0.195543 -2.504793 0.357199 8 6 0 -0.425712 1.400590 0.520055 9 1 0 -0.344626 2.487746 0.385138 10 1 0 -0.115695 1.034286 1.510543 11 6 0 1.482341 -0.647763 -0.238146 12 1 0 2.040201 -1.156431 0.562164 13 1 0 1.358773 -1.223893 -1.166619 14 6 0 1.427217 0.732806 -0.267080 15 1 0 1.238219 1.256914 -1.214988 16 1 0 1.955031 1.321945 0.497396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774698 3.8608811 2.4564387 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 142.2227679742 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996122 0.004785 -0.000266 -0.087848 Ang= 10.09 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111688017808 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -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 0.000692737 0.000667960 0.000754708 2 1 0.000153692 -0.000089398 0.000136951 3 6 -0.000920026 -0.000028851 0.000091889 4 1 0.000047035 -0.000101418 0.000031094 5 6 -0.001139305 -0.000292262 -0.000930482 6 1 0.000108580 -0.000089456 -0.000068814 7 1 -0.000132002 0.000057794 0.000031865 8 6 0.000916698 0.000632474 -0.000615605 9 1 0.000038442 0.000134156 0.000190199 10 1 -0.000008881 -0.000018054 0.000019567 11 6 0.000250939 -0.000063458 -0.000193323 12 1 0.000143601 -0.000011354 -0.000279924 13 1 -0.000018233 -0.000031978 -0.000010800 14 6 -0.000093502 -0.000473859 0.000858508 15 1 0.000111019 -0.000110129 -0.000013819 16 1 -0.000150794 -0.000182166 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139305 RMS 0.000399018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197999 RMS 0.000221296 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 12 13 14 15 16 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11865 -0.00035 0.00867 0.01081 0.01333 Eigenvalues --- 0.01487 0.01650 0.02053 0.02530 0.03048 Eigenvalues --- 0.03329 0.03745 0.03765 0.04264 0.04840 Eigenvalues --- 0.05135 0.05342 0.05579 0.05742 0.06113 Eigenvalues --- 0.06667 0.08317 0.08883 0.10344 0.10395 Eigenvalues --- 0.10633 0.13279 0.14964 0.36536 0.38489 Eigenvalues --- 0.38530 0.38597 0.38707 0.39898 0.40342 Eigenvalues --- 0.41388 0.41807 0.42293 0.44379 0.53427 Eigenvalues --- 0.56682 0.64047 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D15 1 -0.60804 -0.58157 0.17230 0.17140 -0.15981 D12 D43 A11 A18 D39 1 -0.15908 0.15538 0.14412 0.13876 -0.13663 RFO step: Lambda0=1.819351515D-06 Lambda=-6.02638696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10456987 RMS(Int)= 0.00739245 Iteration 2 RMS(Cart)= 0.00892145 RMS(Int)= 0.00219818 Iteration 3 RMS(Cart)= 0.00005098 RMS(Int)= 0.00219780 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00219780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08224 -0.00001 0.00000 -0.00070 -0.00070 2.08154 R2 2.64194 -0.00021 0.00000 -0.00995 -0.00897 2.63297 R3 2.60928 0.00120 0.00000 0.02141 0.02186 2.63114 R4 2.08192 -0.00001 0.00000 0.00166 0.00166 2.08358 R5 2.61198 -0.00075 0.00000 -0.00792 -0.00735 2.60464 R6 2.08066 -0.00010 0.00000 -0.00196 -0.00196 2.07870 R7 2.07698 -0.00006 0.00000 -0.00115 -0.00115 2.07583 R8 4.00195 0.00051 0.00000 -0.02938 -0.02938 3.97256 R9 2.07585 0.00018 0.00000 0.00415 0.00415 2.07999 R10 2.07986 0.00001 0.00000 -0.00055 -0.00055 2.07931 R11 4.00821 0.00040 0.00000 0.02337 0.02271 4.03092 R12 2.07908 0.00004 0.00000 0.00110 0.00110 2.08018 R13 2.07806 -0.00001 0.00000 0.00117 0.00117 2.07923 R14 2.61155 0.00077 0.00000 0.01315 0.01215 2.62370 R15 2.07779 0.00007 0.00000 -0.00019 -0.00019 2.07760 R16 2.07878 0.00020 0.00000 0.00125 0.00125 2.08004 A1 2.06699 -0.00015 0.00000 -0.00534 -0.00558 2.06141 A2 2.08783 0.00013 0.00000 0.00107 0.00112 2.08895 A3 2.11510 0.00002 0.00000 -0.00051 -0.00109 2.11402 A4 2.06676 -0.00001 0.00000 -0.00132 -0.00169 2.06506 A5 2.11402 0.00015 0.00000 0.00741 0.00717 2.12119 A6 2.08948 -0.00015 0.00000 -0.00906 -0.00892 2.08056 A7 2.11536 0.00002 0.00000 -0.00208 -0.00163 2.11373 A8 2.09407 0.00006 0.00000 -0.00334 -0.00280 2.09127 A9 1.74087 -0.00020 0.00000 -0.02364 -0.02779 1.71308 A10 2.00262 -0.00006 0.00000 -0.00052 -0.00110 2.00152 A11 1.54935 0.00001 0.00000 0.02019 0.02002 1.56937 A12 1.77093 0.00013 0.00000 0.02057 0.02372 1.79466 A13 2.09609 -0.00008 0.00000 -0.01263 -0.01280 2.08328 A14 2.11684 -0.00004 0.00000 0.00307 0.00416 2.12100 A15 1.72394 0.00042 0.00000 0.05531 0.05062 1.77456 A16 2.00327 0.00005 0.00000 0.00307 0.00262 2.00589 A17 1.77371 -0.00010 0.00000 -0.00483 -0.00099 1.77272 A18 1.55392 -0.00014 0.00000 -0.03644 -0.03672 1.51720 A19 1.58208 -0.00025 0.00000 -0.03769 -0.03329 1.54880 A20 1.57822 0.00010 0.00000 0.05216 0.05607 1.63429 A21 1.91765 0.00015 0.00000 0.01224 0.00246 1.92011 A22 2.01410 -0.00011 0.00000 -0.01637 -0.01639 1.99772 A23 2.09131 0.00022 0.00000 0.01737 0.01768 2.10899 A24 2.09581 -0.00012 0.00000 -0.01372 -0.01337 2.08244 A25 1.91941 -0.00032 0.00000 -0.00518 -0.01550 1.90391 A26 1.59050 0.00007 0.00000 -0.03232 -0.02816 1.56233 A27 1.56344 0.00032 0.00000 0.05681 0.06094 1.62438 A28 2.09566 -0.00006 0.00000 -0.00478 -0.00400 2.09165 A29 2.09593 0.00002 0.00000 -0.01106 -0.01096 2.08497 A30 2.01121 0.00003 0.00000 0.00898 0.00892 2.02013 D1 0.00077 0.00004 0.00000 -0.00246 -0.00276 -0.00200 D2 -2.96820 0.00014 0.00000 0.01810 0.01965 -2.94855 D3 2.96739 0.00005 0.00000 -0.03360 -0.03567 2.93172 D4 -0.00158 0.00015 0.00000 -0.01303 -0.01325 -0.01483 D5 -2.70806 -0.00010 0.00000 -0.04080 -0.04172 -2.74979 D6 0.01651 -0.00005 0.00000 -0.05753 -0.05711 -0.04060 D7 1.92568 0.00001 0.00000 -0.04968 -0.04793 1.87775 D8 0.61056 -0.00009 0.00000 -0.00866 -0.00765 0.60292 D9 -2.94805 -0.00003 0.00000 -0.02539 -0.02304 -2.97108 D10 -1.03888 0.00002 0.00000 -0.01754 -0.01385 -1.05274 D11 2.95171 0.00012 0.00000 -0.01565 -0.01840 2.93331 D12 -0.59494 -0.00010 0.00000 -0.03375 -0.03486 -0.62979 D13 1.04974 -0.00001 0.00000 -0.04206 -0.04612 1.00362 D14 -0.01504 0.00020 0.00000 0.00439 0.00349 -0.01155 D15 2.72150 -0.00001 0.00000 -0.01371 -0.01297 2.70853 D16 -1.91701 0.00008 0.00000 -0.02202 -0.02423 -1.94124 D17 3.00530 0.00006 0.00000 0.19592 0.19641 -3.08148 D18 -1.26364 -0.00005 0.00000 0.17986 0.17937 -1.08427 D19 0.87245 -0.00010 0.00000 0.19040 0.19082 1.06326 D20 0.88523 0.00005 0.00000 0.19612 0.19681 1.08204 D21 2.89948 -0.00006 0.00000 0.18007 0.17978 3.07925 D22 -1.24762 -0.00011 0.00000 0.19060 0.19122 -1.05640 D23 -1.12209 0.00010 0.00000 0.19088 0.19119 -0.93091 D24 0.89215 -0.00001 0.00000 0.17483 0.17415 1.06630 D25 3.02824 -0.00006 0.00000 0.18536 0.18560 -3.06935 D26 -0.93974 0.00014 0.00000 0.21555 0.21481 -0.72493 D27 1.20200 0.00002 0.00000 0.19462 0.19501 1.39701 D28 -3.07003 0.00006 0.00000 0.20461 0.20419 -2.86584 D29 -3.09265 0.00012 0.00000 0.21137 0.21050 -2.88215 D30 -0.95090 0.00000 0.00000 0.19043 0.19069 -0.76021 D31 1.06025 0.00004 0.00000 0.20042 0.19987 1.26012 D32 1.18134 0.00011 0.00000 0.21659 0.21558 1.39693 D33 -2.96010 -0.00001 0.00000 0.19566 0.19578 -2.76432 D34 -0.94894 0.00003 0.00000 0.20565 0.20496 -0.74398 D35 0.03950 -0.00031 0.00000 -0.24077 -0.24013 -0.20062 D36 -1.76818 -0.00015 0.00000 -0.19390 -0.19255 -1.96073 D37 1.81323 -0.00012 0.00000 -0.17833 -0.17948 1.63375 D38 -1.75417 -0.00020 0.00000 -0.21029 -0.20860 -1.96277 D39 2.72133 -0.00004 0.00000 -0.16342 -0.16102 2.56031 D40 0.01955 -0.00001 0.00000 -0.14785 -0.14795 -0.12840 D41 1.83058 -0.00015 0.00000 -0.17369 -0.17454 1.65604 D42 0.02290 0.00001 0.00000 -0.12683 -0.12697 -0.10407 D43 -2.67888 0.00004 0.00000 -0.11125 -0.11390 -2.79278 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.361665 0.001800 NO RMS Displacement 0.107757 0.001200 NO Predicted change in Energy=-5.345001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179842 1.265760 -0.714444 2 1 0 0.930634 1.856948 -1.262277 3 6 0 0.225775 1.274677 0.678077 4 1 0 1.011348 1.870416 1.171696 5 6 0 -0.615164 0.352967 -1.402475 6 1 0 -1.584035 0.024954 -0.997878 7 1 0 -0.516256 0.254885 -2.492089 8 6 0 -0.523831 0.395549 1.429725 9 1 0 -0.318662 0.295009 2.506436 10 1 0 -1.534438 0.090175 1.119670 11 6 0 0.276099 -1.413446 -0.692092 12 1 0 -0.392003 -1.987294 -1.352447 13 1 0 1.257398 -1.177659 -1.130349 14 6 0 0.148408 -1.488207 0.688403 15 1 0 1.041021 -1.409827 1.325440 16 1 0 -0.704128 -2.030856 1.124603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101504 0.000000 3 C 1.393307 2.144956 0.000000 4 H 2.148148 2.435348 1.102584 0.000000 5 C 1.392341 2.161274 2.425989 3.402139 0.000000 6 H 2.175131 3.122445 2.765148 3.853413 1.100000 7 H 2.160195 2.484458 3.411824 4.285655 1.098482 8 C 2.418654 3.390874 1.378314 2.144432 2.833992 9 H 3.400726 4.266567 2.144542 2.456088 3.920568 10 H 2.772135 3.856389 2.167118 3.106927 2.697283 11 C 2.681028 3.383638 3.017599 3.846823 2.102191 12 H 3.363988 4.066411 3.891675 4.818986 2.351409 13 H 2.702665 3.054999 3.216925 3.827625 2.433795 14 C 3.090842 3.950581 2.763986 3.501226 2.888725 15 H 3.472970 4.168967 2.879282 3.283978 3.645807 16 H 3.877006 4.846098 3.462753 4.262042 3.475148 6 7 8 9 10 6 H 0.000000 7 H 1.850861 0.000000 8 C 2.674814 3.924344 0.000000 9 H 3.735547 5.002590 1.100686 0.000000 10 H 2.119132 3.756145 1.100324 1.855583 0.000000 11 C 2.371201 2.578981 2.900769 3.674662 2.970084 12 H 2.365545 2.518252 3.665488 4.483890 3.425259 13 H 3.088295 2.655630 3.493099 4.228348 3.803201 14 C 2.852115 3.687232 2.133073 2.589065 2.347179 15 H 3.787785 4.446336 2.391447 2.479910 2.987529 16 H 3.083102 4.282567 2.452152 2.732708 2.277764 11 12 13 14 15 11 C 0.000000 12 H 1.100786 0.000000 13 H 1.100279 1.850773 0.000000 14 C 1.388403 2.169378 2.152710 0.000000 15 H 2.157674 3.091618 2.476211 1.099416 0.000000 16 H 2.154628 2.497018 3.108109 1.100708 1.863211 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 -1.285989 -0.663264 -0.259494 2 1 0 -1.887426 -1.182909 -1.022090 3 6 0 -1.242073 0.728909 -0.294555 4 1 0 -1.808544 1.250379 -1.083776 5 6 0 -0.410129 -1.390994 0.541687 6 1 0 -0.079887 -1.006197 1.517839 7 1 0 -0.351695 -2.482765 0.435454 8 6 0 -0.345264 1.441402 0.472151 9 1 0 -0.201736 2.515059 0.276783 10 1 0 -0.064991 1.112614 1.484109 11 6 0 1.393201 -0.740962 -0.321253 12 1 0 1.933083 -1.427353 0.348915 13 1 0 1.154012 -1.162770 -1.308917 14 6 0 1.518004 0.634764 -0.181734 15 1 0 1.475264 1.280884 -1.070226 16 1 0 2.065422 1.043931 0.681094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3807408 3.8414991 2.4454853 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 142.1057656698 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999427 -0.000906 -0.001607 0.033795 Ang= -3.88 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112591472211 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -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 -0.003630336 -0.006492788 -0.005630590 2 1 -0.001180260 0.000726959 -0.000982188 3 6 0.004363529 0.001332493 -0.001480310 4 1 -0.000274912 0.000795381 -0.000176471 5 6 0.006540379 0.004492114 0.006102820 6 1 -0.000480508 0.000471837 0.000273194 7 1 0.000792054 -0.000419580 0.000116997 8 6 -0.003464497 -0.006789612 0.004101244 9 1 -0.000935946 -0.000515891 -0.000748824 10 1 -0.000537493 0.000764359 0.000039314 11 6 -0.000619496 0.000395354 0.000405025 12 1 -0.001049088 -0.000048970 0.001490600 13 1 0.000118157 0.000036794 0.000001009 14 6 -0.000038871 0.003661332 -0.004164808 15 1 -0.000574126 0.000752941 0.000215896 16 1 0.000971415 0.000837277 0.000437092 ------------------------------------------------------------------- Cartesian Forces: Max 0.006789612 RMS 0.002623183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008983385 RMS 0.001469373 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 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 --- -0.11861 0.00141 0.00870 0.01097 0.01341 Eigenvalues --- 0.01475 0.01664 0.02060 0.02550 0.03046 Eigenvalues --- 0.03340 0.03752 0.03781 0.04290 0.04855 Eigenvalues --- 0.05185 0.05383 0.05617 0.05766 0.06145 Eigenvalues --- 0.06695 0.08323 0.08960 0.10336 0.10371 Eigenvalues --- 0.10607 0.13310 0.15082 0.36596 0.38489 Eigenvalues --- 0.38532 0.38597 0.38708 0.39900 0.40364 Eigenvalues --- 0.41390 0.41815 0.42294 0.44416 0.53519 Eigenvalues --- 0.56763 0.64065 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D12 1 -0.60602 -0.58289 0.16846 0.16605 -0.16311 D15 D43 A11 D39 A18 1 -0.16219 0.15136 0.14461 -0.14132 0.13723 RFO step: Lambda0=9.052289920D-05 Lambda=-1.42266217D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04687915 RMS(Int)= 0.00126124 Iteration 2 RMS(Cart)= 0.00155446 RMS(Int)= 0.00044112 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00044112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08154 0.00007 0.00000 0.00042 0.00042 2.08196 R2 2.63297 0.00177 0.00000 0.00876 0.00883 2.64180 R3 2.63114 -0.00898 0.00000 -0.02282 -0.02277 2.60837 R4 2.08358 0.00015 0.00000 -0.00112 -0.00112 2.08247 R5 2.60464 0.00552 0.00000 0.00721 0.00723 2.61187 R6 2.07870 0.00038 0.00000 0.00185 0.00185 2.08055 R7 2.07583 -0.00001 0.00000 0.00079 0.00079 2.07662 R8 3.97256 -0.00245 0.00000 0.01530 0.01538 3.98794 R9 2.07999 -0.00086 0.00000 -0.00338 -0.00338 2.07662 R10 2.07931 0.00027 0.00000 0.00089 0.00089 2.08020 R11 4.03092 -0.00364 0.00000 -0.00617 -0.00629 4.02463 R12 2.08018 -0.00023 0.00000 -0.00084 -0.00084 2.07934 R13 2.07923 0.00011 0.00000 -0.00111 -0.00111 2.07812 R14 2.62370 -0.00354 0.00000 -0.01222 -0.01229 2.61141 R15 2.07760 -0.00029 0.00000 -0.00011 -0.00011 2.07749 R16 2.08004 -0.00099 0.00000 -0.00144 -0.00144 2.07859 A1 2.06141 0.00103 0.00000 0.00651 0.00623 2.06763 A2 2.08895 -0.00093 0.00000 0.00117 0.00092 2.08987 A3 2.11402 -0.00002 0.00000 -0.00166 -0.00168 2.11234 A4 2.06506 -0.00008 0.00000 -0.00069 -0.00093 2.06414 A5 2.12119 -0.00069 0.00000 -0.00214 -0.00208 2.11911 A6 2.08056 0.00084 0.00000 0.00652 0.00642 2.08699 A7 2.11373 0.00007 0.00000 0.00119 0.00139 2.11512 A8 2.09127 -0.00045 0.00000 0.00581 0.00580 2.09706 A9 1.71308 0.00093 0.00000 0.01163 0.01077 1.72384 A10 2.00152 0.00031 0.00000 0.00056 0.00030 2.00181 A11 1.56937 0.00002 0.00000 -0.01022 -0.01029 1.55908 A12 1.79466 -0.00080 0.00000 -0.02112 -0.02042 1.77424 A13 2.08328 0.00092 0.00000 0.00955 0.00938 2.09266 A14 2.12100 -0.00028 0.00000 -0.00250 -0.00216 2.11884 A15 1.77456 -0.00274 0.00000 -0.03303 -0.03382 1.74074 A16 2.00589 -0.00045 0.00000 -0.00270 -0.00282 2.00307 A17 1.77272 0.00089 0.00000 0.00345 0.00432 1.77705 A18 1.51720 0.00145 0.00000 0.02004 0.01980 1.53700 A19 1.54880 0.00143 0.00000 0.01485 0.01563 1.56443 A20 1.63429 -0.00056 0.00000 -0.02761 -0.02689 1.60740 A21 1.92011 -0.00081 0.00000 -0.00730 -0.00901 1.91110 A22 1.99772 0.00057 0.00000 0.01170 0.01169 2.00941 A23 2.10899 -0.00142 0.00000 -0.01292 -0.01300 2.09599 A24 2.08244 0.00088 0.00000 0.01104 0.01110 2.09354 A25 1.90391 0.00211 0.00000 0.02218 0.02027 1.92418 A26 1.56233 -0.00052 0.00000 -0.00195 -0.00131 1.56103 A27 1.62438 -0.00196 0.00000 -0.04387 -0.04310 1.58128 A28 2.09165 0.00025 0.00000 0.00756 0.00773 2.09938 A29 2.08497 0.00011 0.00000 0.00911 0.00924 2.09420 A30 2.02013 -0.00027 0.00000 -0.00779 -0.00820 2.01193 D1 -0.00200 -0.00020 0.00000 -0.00638 -0.00654 -0.00853 D2 -2.94855 -0.00072 0.00000 -0.02883 -0.02853 -2.97707 D3 2.93172 0.00014 0.00000 0.02665 0.02609 2.95781 D4 -0.01483 -0.00038 0.00000 0.00419 0.00409 -0.01074 D5 -2.74979 0.00078 0.00000 0.02412 0.02389 -2.72590 D6 -0.04060 0.00067 0.00000 0.04452 0.04460 0.00399 D7 1.87775 0.00016 0.00000 0.02880 0.02914 1.90689 D8 0.60292 0.00020 0.00000 -0.01004 -0.00976 0.59315 D9 -2.97108 0.00010 0.00000 0.01036 0.01095 -2.96014 D10 -1.05274 -0.00042 0.00000 -0.00536 -0.00451 -1.05724 D11 2.93331 -0.00030 0.00000 0.01027 0.00964 2.94295 D12 -0.62979 0.00012 0.00000 0.02166 0.02134 -0.60845 D13 1.00362 0.00007 0.00000 0.02433 0.02336 1.02698 D14 -0.01155 -0.00073 0.00000 -0.01158 -0.01182 -0.02337 D15 2.70853 -0.00031 0.00000 -0.00020 -0.00012 2.70842 D16 -1.94124 -0.00036 0.00000 0.00248 0.00190 -1.93934 D17 -3.08148 -0.00020 0.00000 -0.08409 -0.08386 3.11784 D18 -1.08427 0.00045 0.00000 -0.07161 -0.07160 -1.15587 D19 1.06326 0.00091 0.00000 -0.07479 -0.07438 0.98888 D20 1.08204 -0.00036 0.00000 -0.08459 -0.08442 0.99763 D21 3.07925 0.00029 0.00000 -0.07211 -0.07215 3.00710 D22 -1.05640 0.00075 0.00000 -0.07528 -0.07494 -1.13134 D23 -0.93091 -0.00060 0.00000 -0.08035 -0.08035 -1.01125 D24 1.06630 0.00005 0.00000 -0.06787 -0.06808 0.99822 D25 -3.06935 0.00050 0.00000 -0.07105 -0.07087 -3.14022 D26 -0.72493 -0.00027 0.00000 -0.09356 -0.09389 -0.81882 D27 1.39701 0.00022 0.00000 -0.08169 -0.08177 1.31524 D28 -2.86584 -0.00011 0.00000 -0.09033 -0.09024 -2.95608 D29 -2.88215 -0.00056 0.00000 -0.09265 -0.09299 -2.97514 D30 -0.76021 -0.00008 0.00000 -0.08078 -0.08087 -0.84108 D31 1.26012 -0.00041 0.00000 -0.08942 -0.08934 1.17078 D32 1.39693 -0.00042 0.00000 -0.09403 -0.09443 1.30250 D33 -2.76432 0.00007 0.00000 -0.08217 -0.08231 -2.84663 D34 -0.74398 -0.00027 0.00000 -0.09081 -0.09077 -0.83476 D35 -0.20062 0.00171 0.00000 0.10347 0.10366 -0.09696 D36 -1.96073 0.00087 0.00000 0.08796 0.08818 -1.87254 D37 1.63375 0.00074 0.00000 0.06802 0.06783 1.70158 D38 -1.96277 0.00115 0.00000 0.09597 0.09634 -1.86642 D39 2.56031 0.00030 0.00000 0.08046 0.08086 2.64117 D40 -0.12840 0.00017 0.00000 0.06052 0.06051 -0.06789 D41 1.65604 0.00092 0.00000 0.06937 0.06927 1.72531 D42 -0.10407 0.00007 0.00000 0.05387 0.05379 -0.05028 D43 -2.79278 -0.00006 0.00000 0.03392 0.03344 -2.75934 Item Value Threshold Converged? Maximum Force 0.008983 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.154832 0.001800 NO RMS Displacement 0.046878 0.001200 NO Predicted change in Energy=-8.004283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200434 1.257119 -0.705275 2 1 0 0.948358 1.860800 -1.243771 3 6 0 0.223139 1.259768 0.692516 4 1 0 0.994824 1.860229 1.200785 5 6 0 -0.592034 0.367535 -1.402294 6 1 0 -1.569607 0.046703 -1.010406 7 1 0 -0.475131 0.258815 -2.489538 8 6 0 -0.553381 0.383760 1.427321 9 1 0 -0.383089 0.274515 2.507433 10 1 0 -1.554275 0.079039 1.085119 11 6 0 0.252893 -1.434357 -0.700321 12 1 0 -0.473936 -2.001117 -1.301365 13 1 0 1.210640 -1.226770 -1.199269 14 6 0 0.186870 -1.467923 0.679590 15 1 0 1.097067 -1.334793 1.281593 16 1 0 -0.630762 -2.009272 1.177882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101726 0.000000 3 C 1.397978 2.153228 0.000000 4 H 2.151246 2.444998 1.101993 0.000000 5 C 1.380291 2.151227 2.418433 3.394448 0.000000 6 H 2.165931 3.112163 2.754162 3.841165 1.100981 7 H 2.153276 2.478833 3.408073 4.282964 1.098903 8 C 2.424656 3.401706 1.382140 2.151330 2.829925 9 H 3.409912 4.284926 2.152245 2.473957 3.916411 10 H 2.769907 3.855071 2.169668 3.111900 2.682603 11 C 2.691992 3.411315 3.033017 3.875431 2.110328 12 H 3.380267 4.115901 3.885209 4.829908 2.373741 13 H 2.726583 3.099010 3.276718 3.916172 2.415091 14 C 3.056778 3.919130 2.727963 3.464251 2.882680 15 H 3.386680 4.075708 2.800447 3.197679 3.599199 16 H 3.860891 4.830682 3.413407 4.197154 3.508280 6 7 8 9 10 6 H 0.000000 7 H 1.852216 0.000000 8 C 2.662486 3.919633 0.000000 9 H 3.719531 4.997844 1.098898 0.000000 10 H 2.095830 3.738321 1.100793 1.852800 0.000000 11 C 2.368797 2.568687 2.912471 3.689770 2.957029 12 H 2.340666 2.553243 3.624869 4.437758 3.345069 13 H 3.063850 2.591058 3.550289 4.305052 3.816847 14 C 2.869737 3.669230 2.129742 2.588813 2.364135 15 H 3.777954 4.385525 2.387182 2.506674 3.011169 16 H 3.145961 4.314907 2.407241 2.654191 2.285285 11 12 13 14 15 11 C 0.000000 12 H 1.100342 0.000000 13 H 1.099692 1.856834 0.000000 14 C 1.381897 2.155260 2.153224 0.000000 15 H 2.156508 3.095757 2.485809 1.099358 0.000000 16 H 2.153839 2.484216 3.107076 1.099944 1.857706 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 -1.231033 -0.742184 -0.274261 2 1 0 -1.806622 -1.298679 -1.031103 3 6 0 -1.275793 0.654884 -0.297479 4 1 0 -1.879600 1.144772 -1.078387 5 6 0 -0.332854 -1.411956 0.531891 6 1 0 -0.038992 -1.010622 1.514100 7 1 0 -0.189391 -2.495381 0.417026 8 6 0 -0.434432 1.415865 0.492033 9 1 0 -0.355467 2.498819 0.323057 10 1 0 -0.134729 1.082955 1.497566 11 6 0 1.459538 -0.655466 -0.285753 12 1 0 2.033163 -1.239106 0.449822 13 1 0 1.281806 -1.160373 -1.246379 14 6 0 1.450164 0.724820 -0.219696 15 1 0 1.312679 1.322612 -1.132018 16 1 0 1.963617 1.239227 0.605911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758930 3.8613832 2.4555799 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 142.2181585817 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999465 0.002362 0.001391 -0.032605 Ang= 3.75 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111814245260 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -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 0.000355508 0.001128084 0.001149476 2 1 0.000080703 -0.000027833 0.000068296 3 6 -0.000441338 -0.000454091 0.001090623 4 1 0.000077504 -0.000143224 0.000043903 5 6 -0.001003380 -0.000535278 -0.001291912 6 1 -0.000089762 -0.000067678 -0.000138458 7 1 0.000125099 0.000115718 -0.000061722 8 6 0.000255732 0.001216172 -0.000998900 9 1 -0.000115886 -0.000096067 -0.000076998 10 1 0.000177100 0.000213424 -0.000101085 11 6 -0.000069651 -0.001174045 -0.000127876 12 1 -0.000409017 0.000200443 0.000026540 13 1 0.000120354 -0.000188562 -0.000035680 14 6 0.000540502 -0.000000355 0.000601097 15 1 0.000194389 0.000221705 -0.000156101 16 1 0.000202143 -0.000408412 0.000008799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291912 RMS 0.000513721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689889 RMS 0.000294380 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 13 14 16 19 20 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 --- -0.11977 0.00036 0.00874 0.01206 0.01299 Eigenvalues --- 0.01476 0.01663 0.02064 0.02541 0.03049 Eigenvalues --- 0.03399 0.03729 0.03754 0.04302 0.04840 Eigenvalues --- 0.05118 0.05360 0.05592 0.05762 0.06137 Eigenvalues --- 0.06632 0.08322 0.08840 0.10340 0.10368 Eigenvalues --- 0.10621 0.13386 0.14989 0.36727 0.38490 Eigenvalues --- 0.38527 0.38597 0.38710 0.39930 0.40367 Eigenvalues --- 0.41391 0.41815 0.42293 0.44462 0.53647 Eigenvalues --- 0.56766 0.64144 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D8 D15 1 0.59724 0.58788 -0.17496 -0.17348 0.16800 D12 D43 D39 A11 A18 1 0.16364 -0.15281 0.14428 -0.14324 -0.13332 RFO step: Lambda0=4.810621306D-06 Lambda=-6.85489228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08388050 RMS(Int)= 0.00381223 Iteration 2 RMS(Cart)= 0.00470137 RMS(Int)= 0.00128174 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00128174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08196 0.00001 0.00000 0.00030 0.00030 2.08226 R2 2.64180 -0.00002 0.00000 -0.00826 -0.00741 2.63438 R3 2.60837 0.00169 0.00000 0.01744 0.01788 2.62625 R4 2.08247 0.00000 0.00000 -0.00049 -0.00049 2.08198 R5 2.61187 -0.00132 0.00000 -0.00485 -0.00442 2.60745 R6 2.08055 0.00005 0.00000 -0.00119 -0.00119 2.07936 R7 2.07662 0.00006 0.00000 -0.00069 -0.00069 2.07594 R8 3.98794 0.00080 0.00000 0.04559 0.04522 4.03316 R9 2.07662 -0.00008 0.00000 0.00111 0.00111 2.07773 R10 2.08020 -0.00019 0.00000 -0.00084 -0.00084 2.07936 R11 4.02463 0.00068 0.00000 -0.05496 -0.05516 3.96947 R12 2.07934 0.00015 0.00000 -0.00042 -0.00042 2.07893 R13 2.07812 0.00009 0.00000 0.00014 0.00014 2.07825 R14 2.61141 0.00038 0.00000 0.01352 0.01267 2.62408 R15 2.07749 0.00010 0.00000 0.00214 0.00214 2.07962 R16 2.07859 0.00005 0.00000 0.00204 0.00204 2.08063 A1 2.06763 -0.00010 0.00000 -0.00380 -0.00379 2.06384 A2 2.08987 0.00004 0.00000 -0.00719 -0.00692 2.08295 A3 2.11234 0.00006 0.00000 0.00734 0.00668 2.11902 A4 2.06414 0.00011 0.00000 0.00664 0.00670 2.07083 A5 2.11911 -0.00010 0.00000 -0.01241 -0.01310 2.10601 A6 2.08699 -0.00002 0.00000 0.00211 0.00229 2.08928 A7 2.11512 -0.00012 0.00000 -0.00480 -0.00471 2.11041 A8 2.09706 0.00013 0.00000 -0.00670 -0.00651 2.09055 A9 1.72384 -0.00012 0.00000 0.02143 0.01903 1.74287 A10 2.00181 -0.00001 0.00000 0.00632 0.00623 2.00805 A11 1.55908 0.00005 0.00000 -0.01959 -0.01957 1.53951 A12 1.77424 0.00008 0.00000 0.01016 0.01201 1.78624 A13 2.09266 -0.00018 0.00000 -0.00422 -0.00391 2.08876 A14 2.11884 0.00008 0.00000 -0.00214 -0.00235 2.11649 A15 1.74074 0.00043 0.00000 -0.00134 -0.00407 1.73666 A16 2.00307 0.00004 0.00000 -0.00154 -0.00156 2.00151 A17 1.77705 -0.00027 0.00000 -0.01774 -0.01602 1.76103 A18 1.53700 -0.00003 0.00000 0.04059 0.04085 1.57786 A19 1.56443 -0.00014 0.00000 0.01267 0.01499 1.57941 A20 1.60740 0.00020 0.00000 -0.03385 -0.03120 1.57620 A21 1.91110 -0.00014 0.00000 0.01556 0.00929 1.92039 A22 2.00941 0.00006 0.00000 0.01049 0.01030 2.01971 A23 2.09599 0.00020 0.00000 0.00154 0.00184 2.09783 A24 2.09354 -0.00021 0.00000 -0.00915 -0.00868 2.08486 A25 1.92418 -0.00009 0.00000 -0.00905 -0.01502 1.90916 A26 1.56103 -0.00003 0.00000 0.05617 0.05863 1.61965 A27 1.58128 0.00028 0.00000 0.00374 0.00628 1.58756 A28 2.09938 0.00009 0.00000 -0.01375 -0.01363 2.08575 A29 2.09420 -0.00022 0.00000 -0.00928 -0.00902 2.08518 A30 2.01193 0.00008 0.00000 0.00317 0.00206 2.01399 D1 -0.00853 -0.00003 0.00000 0.01432 0.01443 0.00590 D2 -2.97707 0.00001 0.00000 0.03836 0.03940 -2.93767 D3 2.95781 -0.00011 0.00000 -0.01014 -0.01084 2.94696 D4 -0.01074 -0.00006 0.00000 0.01390 0.01413 0.00339 D5 -2.72590 -0.00006 0.00000 0.00001 -0.00041 -2.72631 D6 0.00399 -0.00008 0.00000 -0.01324 -0.01283 -0.00883 D7 1.90689 -0.00002 0.00000 0.01095 0.01206 1.91895 D8 0.59315 0.00004 0.00000 0.02442 0.02481 0.61796 D9 -2.96014 0.00001 0.00000 0.01117 0.01239 -2.94775 D10 -1.05724 0.00007 0.00000 0.03536 0.03728 -1.01996 D11 2.94295 0.00003 0.00000 0.01514 0.01395 2.95690 D12 -0.60845 -0.00011 0.00000 -0.00775 -0.00806 -0.61650 D13 1.02698 0.00013 0.00000 0.03929 0.03756 1.06453 D14 -0.02337 0.00006 0.00000 0.03908 0.03878 0.01541 D15 2.70842 -0.00008 0.00000 0.01619 0.01677 2.72519 D16 -1.93934 0.00017 0.00000 0.06322 0.06239 -1.87696 D17 3.11784 -0.00025 0.00000 -0.15335 -0.15342 2.96442 D18 -1.15587 -0.00020 0.00000 -0.14272 -0.14311 -1.29898 D19 0.98888 -0.00038 0.00000 -0.16357 -0.16393 0.82495 D20 0.99763 -0.00013 0.00000 -0.14681 -0.14655 0.85107 D21 3.00710 -0.00008 0.00000 -0.13618 -0.13624 2.87086 D22 -1.13134 -0.00026 0.00000 -0.15703 -0.15706 -1.28840 D23 -1.01125 -0.00014 0.00000 -0.14978 -0.14946 -1.16071 D24 0.99822 -0.00008 0.00000 -0.13915 -0.13915 0.85907 D25 -3.14022 -0.00026 0.00000 -0.16000 -0.15997 2.98300 D26 -0.81882 -0.00034 0.00000 -0.16643 -0.16630 -0.98511 D27 1.31524 -0.00028 0.00000 -0.15924 -0.15921 1.15603 D28 -2.95608 -0.00021 0.00000 -0.15571 -0.15555 -3.11162 D29 -2.97514 -0.00022 0.00000 -0.15528 -0.15532 -3.13046 D30 -0.84108 -0.00015 0.00000 -0.14809 -0.14823 -0.98931 D31 1.17078 -0.00008 0.00000 -0.14455 -0.14457 1.02622 D32 1.30250 -0.00024 0.00000 -0.16136 -0.16125 1.14125 D33 -2.84663 -0.00018 0.00000 -0.15417 -0.15417 -3.00079 D34 -0.83476 -0.00010 0.00000 -0.15064 -0.15050 -0.98526 D35 -0.09696 -0.00010 0.00000 0.18252 0.18213 0.08517 D36 -1.87254 -0.00005 0.00000 0.12466 0.12533 -1.74721 D37 1.70158 0.00009 0.00000 0.17636 0.17547 1.87704 D38 -1.86642 0.00007 0.00000 0.15564 0.15614 -1.71028 D39 2.64117 0.00012 0.00000 0.09777 0.09935 2.74052 D40 -0.06789 0.00025 0.00000 0.14948 0.14948 0.08159 D41 1.72531 -0.00004 0.00000 0.14574 0.14477 1.87008 D42 -0.05028 0.00001 0.00000 0.08787 0.08797 0.03769 D43 -2.75934 0.00014 0.00000 0.13958 0.13811 -2.62123 Item Value Threshold Converged? Maximum Force 0.001690 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.291741 0.001800 NO RMS Displacement 0.083841 0.001200 NO Predicted change in Energy=-5.519390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213505 1.274449 -0.683730 2 1 0 0.992446 1.866121 -1.191004 3 6 0 0.198600 1.260339 0.710175 4 1 0 0.959828 1.843625 1.252511 5 6 0 -0.562085 0.391336 -1.425340 6 1 0 -1.560097 0.085645 -1.077060 7 1 0 -0.398102 0.297467 -2.507507 8 6 0 -0.589736 0.359545 1.396432 9 1 0 -0.462210 0.241175 2.482063 10 1 0 -1.575965 0.056499 1.013965 11 6 0 0.190343 -1.464468 -0.687175 12 1 0 -0.620603 -2.006522 -1.195910 13 1 0 1.113020 -1.329079 -1.270117 14 6 0 0.248677 -1.436071 0.699910 15 1 0 1.210768 -1.242957 1.198070 16 1 0 -0.476379 -2.023053 1.284718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101886 0.000000 3 C 1.394055 2.147473 0.000000 4 H 2.151741 2.443836 1.101734 0.000000 5 C 1.389753 2.155567 2.427804 3.405327 0.000000 6 H 2.171089 3.114250 2.768958 3.855829 1.100352 7 H 2.157480 2.475375 3.411254 4.286294 1.098538 8 C 2.410253 3.386428 1.379802 2.150432 2.822087 9 H 3.398012 4.271755 2.148244 2.470189 3.911563 10 H 2.750958 3.838405 2.165780 3.111425 2.662757 11 C 2.739017 3.462663 3.062226 3.911262 2.134255 12 H 3.423862 4.195153 3.869966 4.828681 2.409519 13 H 2.816263 3.198453 3.385677 4.056251 2.406221 14 C 3.043454 3.877269 2.696894 3.401104 2.917780 15 H 3.297429 3.927048 2.743906 3.097245 3.563173 16 H 3.901826 4.838628 3.400936 4.124916 3.630569 6 7 8 9 10 6 H 0.000000 7 H 1.855069 0.000000 8 C 2.671101 3.909133 0.000000 9 H 3.727854 4.990299 1.099485 0.000000 10 H 2.091287 3.721047 1.100348 1.851990 0.000000 11 C 2.370422 2.600825 2.876972 3.657747 2.885665 12 H 2.296505 2.660480 3.509909 4.313318 3.170539 13 H 3.030556 2.541707 3.586268 4.361869 3.790448 14 C 2.957178 3.702837 2.100551 2.548447 2.378174 15 H 3.823492 4.323502 2.418507 2.578787 3.080319 16 H 3.346497 4.446561 2.387908 2.561360 2.367897 11 12 13 14 15 11 C 0.000000 12 H 1.100121 0.000000 13 H 1.099765 1.862762 0.000000 14 C 1.388602 2.162220 2.153960 0.000000 15 H 2.155106 3.109355 2.471623 1.100489 0.000000 16 H 2.155203 2.484872 3.087875 1.101024 1.860786 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 -1.301157 -0.616497 -0.296316 2 1 0 -1.904375 -1.089141 -1.088078 3 6 0 -1.214763 0.774705 -0.274348 4 1 0 -1.755278 1.349729 -1.043120 5 6 0 -0.471902 -1.406213 0.491149 6 1 0 -0.166437 -1.078301 1.496106 7 1 0 -0.431578 -2.491144 0.323564 8 6 0 -0.293742 1.409932 0.533155 9 1 0 -0.116742 2.488410 0.413052 10 1 0 -0.028753 1.008280 1.522711 11 6 0 1.433010 -0.762846 -0.224696 12 1 0 1.933213 -1.302361 0.593220 13 1 0 1.284020 -1.334276 -1.152463 14 6 0 1.477919 0.624054 -0.276740 15 1 0 1.328286 1.135411 -1.239652 16 1 0 2.081458 1.174582 0.461443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3850127 3.8432142 2.4524462 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 142.1491617767 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999121 -0.005382 0.000649 0.041559 Ang= -4.80 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112001261414 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -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 -0.001208615 -0.005005319 -0.006005258 2 1 -0.000691887 0.000694969 -0.000442913 3 6 0.002979929 0.001629852 -0.003213312 4 1 -0.000490869 0.000825674 -0.000047112 5 6 0.004343293 0.002332662 0.005920200 6 1 -0.000136253 0.000248781 -0.000388964 7 1 0.000140043 -0.000526193 0.000401447 8 6 -0.001618671 -0.006117727 0.004752999 9 1 -0.000397248 -0.000022166 0.000271238 10 1 -0.000321481 -0.000341261 -0.000137252 11 6 0.000182296 0.004295426 0.001777874 12 1 0.000822967 -0.000250165 0.000455482 13 1 -0.000738553 0.000279079 -0.000569944 14 6 -0.002054154 0.000817778 -0.003195955 15 1 -0.000693219 -0.000107903 0.000098232 16 1 -0.000117578 0.001246512 0.000323239 ------------------------------------------------------------------- Cartesian Forces: Max 0.006117727 RMS 0.002284413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007026104 RMS 0.001287426 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 16 17 18 19 20 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 --- -0.11966 0.00159 0.00877 0.01150 0.01222 Eigenvalues --- 0.01620 0.01731 0.02111 0.02619 0.03082 Eigenvalues --- 0.03402 0.03740 0.03784 0.04472 0.04879 Eigenvalues --- 0.05203 0.05456 0.05625 0.05808 0.06403 Eigenvalues --- 0.06676 0.08414 0.09009 0.10356 0.10446 Eigenvalues --- 0.10620 0.13406 0.15120 0.36825 0.38497 Eigenvalues --- 0.38531 0.38602 0.38711 0.40037 0.40359 Eigenvalues --- 0.41401 0.41824 0.42295 0.44574 0.54268 Eigenvalues --- 0.56771 0.64254 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D15 1 -0.59565 -0.58841 0.18023 0.17532 -0.16292 D43 D12 A11 D39 A18 1 0.16064 -0.15964 0.14031 -0.13829 0.13540 RFO step: Lambda0=9.674821198D-05 Lambda=-7.19882660D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02547246 RMS(Int)= 0.00038719 Iteration 2 RMS(Cart)= 0.00045974 RMS(Int)= 0.00014658 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 0.00009 0.00000 0.00007 0.00007 2.08233 R2 2.63438 0.00150 0.00000 0.00710 0.00718 2.64156 R3 2.62625 -0.00703 0.00000 -0.01723 -0.01722 2.60903 R4 2.08198 0.00007 0.00000 0.00016 0.00016 2.08213 R5 2.60745 0.00598 0.00000 0.00463 0.00470 2.61215 R6 2.07936 -0.00007 0.00000 0.00086 0.00086 2.08022 R7 2.07594 -0.00033 0.00000 0.00071 0.00071 2.07665 R8 4.03316 -0.00336 0.00000 -0.02067 -0.02074 4.01242 R9 2.07773 0.00022 0.00000 -0.00125 -0.00125 2.07647 R10 2.07936 0.00043 0.00000 0.00076 0.00076 2.08012 R11 3.96947 -0.00329 0.00000 0.03127 0.03128 4.00074 R12 2.07893 -0.00069 0.00000 0.00006 0.00006 2.07898 R13 2.07825 -0.00028 0.00000 -0.00045 -0.00045 2.07781 R14 2.62408 -0.00276 0.00000 -0.01167 -0.01176 2.61232 R15 2.07962 -0.00058 0.00000 -0.00170 -0.00170 2.07793 R16 2.08063 -0.00042 0.00000 -0.00152 -0.00152 2.07911 A1 2.06384 0.00053 0.00000 0.00198 0.00189 2.06574 A2 2.08295 -0.00001 0.00000 0.00550 0.00546 2.08841 A3 2.11902 -0.00045 0.00000 -0.00350 -0.00360 2.11542 A4 2.07083 -0.00036 0.00000 -0.00473 -0.00482 2.06601 A5 2.10601 0.00034 0.00000 0.00975 0.00971 2.11571 A6 2.08928 0.00006 0.00000 -0.00123 -0.00133 2.08795 A7 2.11041 0.00066 0.00000 0.00678 0.00676 2.11717 A8 2.09055 -0.00053 0.00000 0.00335 0.00330 2.09385 A9 1.74287 0.00039 0.00000 -0.00539 -0.00556 1.73732 A10 2.00805 -0.00011 0.00000 -0.00578 -0.00578 2.00227 A11 1.53951 -0.00008 0.00000 0.00798 0.00794 1.54745 A12 1.78624 -0.00032 0.00000 -0.01293 -0.01275 1.77349 A13 2.08876 0.00096 0.00000 0.00624 0.00624 2.09500 A14 2.11649 -0.00043 0.00000 -0.00141 -0.00159 2.11490 A15 1.73666 -0.00207 0.00000 -0.00649 -0.00679 1.72987 A16 2.00151 -0.00027 0.00000 0.00171 0.00177 2.00327 A17 1.76103 0.00122 0.00000 0.01344 0.01359 1.77462 A18 1.57786 0.00026 0.00000 -0.02334 -0.02332 1.55453 A19 1.57941 0.00054 0.00000 -0.00297 -0.00279 1.57663 A20 1.57620 -0.00136 0.00000 0.00128 0.00154 1.57774 A21 1.92039 0.00091 0.00000 0.00031 -0.00030 1.92008 A22 2.01971 -0.00021 0.00000 -0.00671 -0.00673 2.01298 A23 2.09783 -0.00102 0.00000 -0.00548 -0.00542 2.09241 A24 2.08486 0.00115 0.00000 0.01222 0.01225 2.09711 A25 1.90916 0.00053 0.00000 0.00909 0.00860 1.91776 A26 1.61965 0.00019 0.00000 -0.02756 -0.02736 1.59230 A27 1.58756 -0.00135 0.00000 -0.01921 -0.01893 1.56863 A28 2.08575 -0.00036 0.00000 0.00784 0.00781 2.09356 A29 2.08518 0.00084 0.00000 0.01013 0.01005 2.09523 A30 2.01399 -0.00023 0.00000 -0.00146 -0.00205 2.01194 D1 0.00590 0.00017 0.00000 -0.00112 -0.00107 0.00483 D2 -2.93767 -0.00012 0.00000 -0.02268 -0.02251 -2.96018 D3 2.94696 0.00060 0.00000 0.02226 0.02222 2.96919 D4 0.00339 0.00031 0.00000 0.00070 0.00079 0.00418 D5 -2.72631 0.00069 0.00000 0.01208 0.01208 -2.71423 D6 -0.00883 0.00075 0.00000 0.02254 0.02260 0.01377 D7 1.91895 0.00041 0.00000 0.00447 0.00463 1.92358 D8 0.61796 0.00019 0.00000 -0.01113 -0.01109 0.60687 D9 -2.94775 0.00025 0.00000 -0.00068 -0.00057 -2.94832 D10 -1.01996 -0.00009 0.00000 -0.01875 -0.01855 -1.03851 D11 2.95690 -0.00013 0.00000 -0.00366 -0.00377 2.95313 D12 -0.61650 0.00049 0.00000 0.01434 0.01432 -0.60219 D13 1.06453 -0.00060 0.00000 -0.01793 -0.01803 1.04650 D14 0.01541 -0.00038 0.00000 -0.02507 -0.02510 -0.00969 D15 2.72519 0.00025 0.00000 -0.00707 -0.00701 2.71817 D16 -1.87696 -0.00084 0.00000 -0.03934 -0.03937 -1.91632 D17 2.96442 0.00067 0.00000 0.04499 0.04494 3.00936 D18 -1.29898 0.00045 0.00000 0.03827 0.03820 -1.26078 D19 0.82495 0.00133 0.00000 0.05221 0.05215 0.87710 D20 0.85107 -0.00002 0.00000 0.03700 0.03700 0.88808 D21 2.87086 -0.00023 0.00000 0.03028 0.03026 2.90112 D22 -1.28840 0.00064 0.00000 0.04421 0.04421 -1.24419 D23 -1.16071 0.00013 0.00000 0.04200 0.04205 -1.11867 D24 0.85907 -0.00008 0.00000 0.03528 0.03531 0.89437 D25 2.98300 0.00079 0.00000 0.04921 0.04925 3.03225 D26 -0.98511 0.00100 0.00000 0.05417 0.05406 -0.93105 D27 1.15603 0.00084 0.00000 0.05297 0.05273 1.20876 D28 -3.11162 0.00054 0.00000 0.04915 0.04920 -3.06242 D29 -3.13046 0.00028 0.00000 0.04533 0.04529 -3.08517 D30 -0.98931 0.00012 0.00000 0.04413 0.04396 -0.94535 D31 1.02622 -0.00018 0.00000 0.04031 0.04043 1.06664 D32 1.14125 0.00038 0.00000 0.04730 0.04737 1.18862 D33 -3.00079 0.00022 0.00000 0.04610 0.04604 -2.95475 D34 -0.98526 -0.00008 0.00000 0.04228 0.04250 -0.94275 D35 0.08517 0.00109 0.00000 -0.05282 -0.05294 0.03223 D36 -1.74721 0.00067 0.00000 -0.02833 -0.02830 -1.77552 D37 1.87704 0.00017 0.00000 -0.06587 -0.06601 1.81104 D38 -1.71028 0.00031 0.00000 -0.04650 -0.04649 -1.75677 D39 2.74052 -0.00011 0.00000 -0.02201 -0.02185 2.71867 D40 0.08159 -0.00062 0.00000 -0.05954 -0.05956 0.02204 D41 1.87008 0.00056 0.00000 -0.04496 -0.04508 1.82500 D42 0.03769 0.00014 0.00000 -0.02047 -0.02045 0.01725 D43 -2.62123 -0.00036 0.00000 -0.05800 -0.05815 -2.67938 Item Value Threshold Converged? Maximum Force 0.007026 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.095394 0.001800 NO RMS Displacement 0.025482 0.001200 NO Predicted change in Energy=-3.347417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214577 1.263039 -0.692009 2 1 0 0.979968 1.864508 -1.208386 3 6 0 0.207066 1.256269 0.705809 4 1 0 0.963743 1.856197 1.236398 5 6 0 -0.567105 0.384805 -1.415783 6 1 0 -1.561250 0.075721 -1.058130 7 1 0 -0.415103 0.279254 -2.499004 8 6 0 -0.579413 0.366927 1.413801 9 1 0 -0.442387 0.254191 2.498202 10 1 0 -1.566198 0.055259 1.038609 11 6 0 0.209641 -1.454729 -0.693908 12 1 0 -0.579762 -2.004804 -1.227379 13 1 0 1.137487 -1.294585 -1.261726 14 6 0 0.231611 -1.449112 0.688287 15 1 0 1.175994 -1.267982 1.221610 16 1 0 -0.526860 -2.010908 1.253608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101923 0.000000 3 C 1.397854 2.152086 0.000000 4 H 2.152171 2.444852 1.101816 0.000000 5 C 1.380642 2.150806 2.420732 3.397434 0.000000 6 H 2.167332 3.111289 2.762628 3.848447 1.100806 7 H 2.151641 2.474863 3.407709 4.282662 1.098914 8 C 2.422368 3.398570 1.382292 2.151913 2.829667 9 H 3.409812 4.284274 2.153745 2.477049 3.918149 10 H 2.761327 3.847769 2.167405 3.111768 2.670361 11 C 2.717773 3.446073 3.051020 3.906018 2.123281 12 H 3.405348 4.171893 3.871810 4.833212 2.397058 13 H 2.778090 3.163467 3.353168 4.024703 2.397857 14 C 3.043233 3.890691 2.705549 3.429505 2.903155 15 H 3.315467 3.969357 2.752583 3.131415 3.567343 16 H 3.879933 4.832265 3.393107 4.144477 3.587020 6 7 8 9 10 6 H 0.000000 7 H 1.852349 0.000000 8 C 2.675677 3.917234 0.000000 9 H 3.732452 4.997343 1.098822 0.000000 10 H 2.096844 3.726915 1.100750 1.852819 0.000000 11 C 2.368753 2.579801 2.895422 3.679009 2.904355 12 H 2.306632 2.619363 3.549780 4.359115 3.217393 13 H 3.033541 2.533448 3.587033 4.362541 3.797832 14 C 2.930774 3.682976 2.117103 2.575132 2.370226 15 H 3.807263 4.332262 2.406515 2.562392 3.050257 16 H 3.281481 4.397661 2.383804 2.585889 2.322820 11 12 13 14 15 11 C 0.000000 12 H 1.100150 0.000000 13 H 1.099528 1.858637 0.000000 14 C 1.382381 2.153346 2.155700 0.000000 15 H 2.153583 3.102117 2.483777 1.099591 0.000000 16 H 2.155130 2.481559 3.100012 1.100218 1.858137 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 -1.262014 -0.685879 -0.290101 2 1 0 -1.853738 -1.199206 -1.065080 3 6 0 -1.247753 0.711883 -0.282777 4 1 0 -1.832375 1.245502 -1.049241 5 6 0 -0.400586 -1.414189 0.505939 6 1 0 -0.105795 -1.057924 1.504912 7 1 0 -0.298475 -2.498013 0.355906 8 6 0 -0.367497 1.415260 0.517936 9 1 0 -0.246639 2.498990 0.382535 10 1 0 -0.073995 1.038674 1.509747 11 6 0 1.455262 -0.702570 -0.240887 12 1 0 1.989491 -1.238790 0.557486 13 1 0 1.307165 -1.269787 -1.171099 14 6 0 1.457533 0.679629 -0.263239 15 1 0 1.294720 1.213645 -1.210560 16 1 0 2.009970 1.242111 0.504164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753532 3.8578542 2.4533967 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 142.1956238759 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.003351 -0.000290 -0.023074 Ang= 2.67 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111672513479 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -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 0.000466826 0.000303786 0.000640057 2 1 0.000008262 0.000008094 0.000030988 3 6 -0.000343624 -0.000191329 0.000475538 4 1 0.000041635 -0.000047268 0.000007418 5 6 -0.000806488 -0.000193540 -0.000723089 6 1 0.000094409 -0.000056810 0.000083161 7 1 -0.000057117 -0.000071479 -0.000035396 8 6 0.000351403 0.000961397 -0.000522242 9 1 0.000044863 0.000019619 -0.000006971 10 1 0.000001058 -0.000132514 0.000038972 11 6 -0.000000232 -0.000183925 -0.000002378 12 1 0.000111471 -0.000064491 -0.000169279 13 1 0.000005065 0.000097201 0.000084490 14 6 0.000144791 -0.000404240 -0.000006136 15 1 0.000040390 -0.000064252 0.000116142 16 1 -0.000102714 0.000019752 -0.000011277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961397 RMS 0.000288592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889262 RMS 0.000150795 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 12 13 14 15 16 18 19 20 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 --- -0.11771 0.00082 0.00909 0.01128 0.01304 Eigenvalues --- 0.01635 0.01716 0.02110 0.02690 0.03101 Eigenvalues --- 0.03409 0.03723 0.03774 0.04506 0.04891 Eigenvalues --- 0.05177 0.05431 0.05612 0.05825 0.06435 Eigenvalues --- 0.06738 0.08421 0.08905 0.10388 0.10508 Eigenvalues --- 0.10666 0.13449 0.15153 0.37028 0.38497 Eigenvalues --- 0.38530 0.38602 0.38714 0.40095 0.40381 Eigenvalues --- 0.41399 0.41845 0.42296 0.44715 0.54596 Eigenvalues --- 0.56821 0.64322 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D12 1 -0.61190 -0.56821 0.17391 0.16624 -0.16622 D43 D15 D39 A11 A18 1 0.16583 -0.16418 -0.13951 0.13699 0.13671 RFO step: Lambda0=1.597076548D-06 Lambda=-8.17966064D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03191682 RMS(Int)= 0.00054971 Iteration 2 RMS(Cart)= 0.00067432 RMS(Int)= 0.00017409 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08233 0.00000 0.00000 -0.00036 -0.00036 2.08197 R2 2.64156 -0.00007 0.00000 -0.00127 -0.00116 2.64041 R3 2.60903 0.00089 0.00000 0.00597 0.00603 2.61506 R4 2.08213 0.00001 0.00000 0.00009 0.00009 2.08222 R5 2.61215 -0.00072 0.00000 -0.00416 -0.00409 2.60806 R6 2.08022 -0.00004 0.00000 0.00003 0.00003 2.08025 R7 2.07665 0.00003 0.00000 -0.00028 -0.00028 2.07637 R8 4.01242 0.00022 0.00000 -0.02104 -0.02108 3.99134 R9 2.07647 0.00000 0.00000 0.00000 0.00000 2.07648 R10 2.08012 0.00002 0.00000 -0.00009 -0.00009 2.08003 R11 4.00074 0.00041 0.00000 0.01399 0.01396 4.01470 R12 2.07898 0.00003 0.00000 0.00030 0.00030 2.07928 R13 2.07781 -0.00003 0.00000 0.00054 0.00054 2.07835 R14 2.61232 0.00017 0.00000 0.00124 0.00113 2.61345 R15 2.07793 0.00008 0.00000 0.00011 0.00011 2.07804 R16 2.07911 0.00005 0.00000 -0.00007 -0.00007 2.07904 A1 2.06574 -0.00007 0.00000 0.00109 0.00111 2.06685 A2 2.08841 -0.00002 0.00000 -0.00102 -0.00099 2.08743 A3 2.11542 0.00009 0.00000 -0.00005 -0.00013 2.11529 A4 2.06601 0.00006 0.00000 0.00079 0.00080 2.06680 A5 2.11571 -0.00010 0.00000 -0.00212 -0.00218 2.11353 A6 2.08795 0.00004 0.00000 0.00118 0.00121 2.08916 A7 2.11717 -0.00003 0.00000 -0.00447 -0.00446 2.11271 A8 2.09385 0.00009 0.00000 0.00131 0.00137 2.09522 A9 1.73732 -0.00013 0.00000 -0.00517 -0.00553 1.73179 A10 2.00227 -0.00001 0.00000 0.00140 0.00136 2.00363 A11 1.54745 0.00000 0.00000 0.00827 0.00829 1.55574 A12 1.77349 0.00000 0.00000 0.00158 0.00183 1.77532 A13 2.09500 -0.00010 0.00000 -0.00171 -0.00166 2.09334 A14 2.11490 0.00009 0.00000 0.00395 0.00397 2.11887 A15 1.72987 0.00023 0.00000 0.00725 0.00693 1.73680 A16 2.00327 0.00001 0.00000 -0.00057 -0.00061 2.00266 A17 1.77462 -0.00009 0.00000 -0.00337 -0.00313 1.77149 A18 1.55453 -0.00014 0.00000 -0.00842 -0.00843 1.54610 A19 1.57663 -0.00010 0.00000 -0.00568 -0.00532 1.57131 A20 1.57774 0.00011 0.00000 0.01714 0.01749 1.59524 A21 1.92008 -0.00003 0.00000 -0.00227 -0.00309 1.91699 A22 2.01298 -0.00003 0.00000 -0.00217 -0.00220 2.01077 A23 2.09241 0.00014 0.00000 0.00449 0.00453 2.09694 A24 2.09711 -0.00010 0.00000 -0.00620 -0.00617 2.09094 A25 1.91776 -0.00007 0.00000 0.00276 0.00194 1.91969 A26 1.59230 -0.00009 0.00000 -0.01595 -0.01559 1.57670 A27 1.56863 0.00013 0.00000 0.01099 0.01133 1.57997 A28 2.09356 0.00009 0.00000 0.00371 0.00375 2.09730 A29 2.09523 -0.00006 0.00000 -0.00347 -0.00344 2.09179 A30 2.01194 -0.00002 0.00000 0.00065 0.00066 2.01260 D1 0.00483 -0.00004 0.00000 -0.01515 -0.01515 -0.01032 D2 -2.96018 -0.00003 0.00000 -0.01426 -0.01415 -2.97432 D3 2.96919 0.00000 0.00000 -0.01515 -0.01527 2.95392 D4 0.00418 0.00001 0.00000 -0.01426 -0.01427 -0.01009 D5 -2.71423 -0.00009 0.00000 -0.00145 -0.00152 -2.71575 D6 0.01377 0.00004 0.00000 -0.00608 -0.00604 0.00773 D7 1.92358 -0.00001 0.00000 -0.00713 -0.00700 1.91658 D8 0.60687 -0.00012 0.00000 -0.00167 -0.00161 0.60526 D9 -2.94832 0.00001 0.00000 -0.00629 -0.00613 -2.95444 D10 -1.03851 -0.00004 0.00000 -0.00734 -0.00709 -1.04560 D11 2.95313 0.00002 0.00000 -0.00526 -0.00543 2.94770 D12 -0.60219 0.00002 0.00000 -0.00070 -0.00076 -0.60295 D13 1.04650 0.00001 0.00000 -0.00539 -0.00564 1.04086 D14 -0.00969 0.00003 0.00000 -0.00432 -0.00436 -0.01406 D15 2.71817 0.00003 0.00000 0.00024 0.00030 2.71848 D16 -1.91632 0.00002 0.00000 -0.00444 -0.00458 -1.92090 D17 3.00936 0.00002 0.00000 0.05909 0.05909 3.06846 D18 -1.26078 -0.00001 0.00000 0.05703 0.05698 -1.20380 D19 0.87710 -0.00007 0.00000 0.05719 0.05717 0.93426 D20 0.88808 0.00007 0.00000 0.06251 0.06256 0.95063 D21 2.90112 0.00003 0.00000 0.06045 0.06044 2.96156 D22 -1.24419 -0.00003 0.00000 0.06062 0.06063 -1.18356 D23 -1.11867 0.00008 0.00000 0.05918 0.05921 -1.05946 D24 0.89437 0.00004 0.00000 0.05712 0.05710 0.95147 D25 3.03225 -0.00002 0.00000 0.05729 0.05728 3.08953 D26 -0.93105 -0.00007 0.00000 0.05476 0.05479 -0.87627 D27 1.20876 -0.00003 0.00000 0.05246 0.05252 1.26128 D28 -3.06242 -0.00005 0.00000 0.05323 0.05320 -3.00922 D29 -3.08517 -0.00002 0.00000 0.05514 0.05516 -3.03001 D30 -0.94535 0.00002 0.00000 0.05284 0.05288 -0.89247 D31 1.06664 0.00001 0.00000 0.05361 0.05357 1.12022 D32 1.18862 0.00002 0.00000 0.05785 0.05784 1.24645 D33 -2.95475 0.00006 0.00000 0.05555 0.05557 -2.89918 D34 -0.94275 0.00004 0.00000 0.05632 0.05625 -0.88650 D35 0.03223 -0.00022 0.00000 -0.06826 -0.06824 -0.03601 D36 -1.77552 -0.00011 0.00000 -0.05190 -0.05178 -1.82730 D37 1.81104 -0.00013 0.00000 -0.05432 -0.05441 1.75662 D38 -1.75677 -0.00014 0.00000 -0.06184 -0.06173 -1.81850 D39 2.71867 -0.00003 0.00000 -0.04548 -0.04527 2.67340 D40 0.02204 -0.00005 0.00000 -0.04790 -0.04790 -0.02587 D41 1.82500 -0.00015 0.00000 -0.05130 -0.05140 1.77360 D42 0.01725 -0.00004 0.00000 -0.03494 -0.03494 -0.01769 D43 -2.67938 -0.00006 0.00000 -0.03736 -0.03758 -2.71696 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.107127 0.001800 NO RMS Displacement 0.031924 0.001200 NO Predicted change in Energy=-4.342449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206091 1.260938 -0.696797 2 1 0 0.959901 1.865077 -1.226516 3 6 0 0.217153 1.259456 0.700401 4 1 0 0.985560 1.854713 1.219362 5 6 0 -0.580942 0.372523 -1.408334 6 1 0 -1.566845 0.059749 -1.031540 7 1 0 -0.447729 0.266961 -2.493876 8 6 0 -0.566212 0.378877 1.418501 9 1 0 -0.412393 0.264899 2.500518 10 1 0 -1.560426 0.071805 1.059619 11 6 0 0.231112 -1.443221 -0.697906 12 1 0 -0.523072 -2.004755 -1.269365 13 1 0 1.177488 -1.258167 -1.226790 14 6 0 0.208022 -1.458428 0.684796 15 1 0 1.135486 -1.302693 1.254700 16 1 0 -0.581184 -2.013684 1.213229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101732 0.000000 3 C 1.397243 2.152083 0.000000 4 H 2.152163 2.446035 1.101862 0.000000 5 C 1.383830 2.152898 2.422884 3.399352 0.000000 6 H 2.167536 3.111538 2.760718 3.847496 1.100821 7 H 2.155217 2.478224 3.410354 4.285254 1.098767 8 C 2.418465 3.396164 1.380126 2.150754 2.826880 9 H 3.405502 4.281886 2.150790 2.474498 3.913965 10 H 2.760365 3.846334 2.167796 3.112285 2.672192 11 C 2.704275 3.428614 3.043012 3.888634 2.112124 12 H 3.394741 4.144471 3.883682 4.833759 2.382040 13 H 2.751436 3.130814 3.312814 3.963649 2.405034 14 C 3.050206 3.906932 2.717944 3.444884 2.890682 15 H 3.353256 4.027658 2.777624 3.161161 3.583884 16 H 3.871841 4.834468 3.407900 4.173633 3.544937 6 7 8 9 10 6 H 0.000000 7 H 1.853047 0.000000 8 C 2.665672 3.915770 0.000000 9 H 3.721597 4.994520 1.098824 0.000000 10 H 2.091203 3.728740 1.100704 1.852419 0.000000 11 C 2.367040 2.571197 2.904298 3.682620 2.931520 12 H 2.325553 2.581820 3.592796 4.401772 3.288217 13 H 3.050638 2.563757 3.566226 4.329005 3.806924 14 C 2.898417 3.675722 2.124488 2.579072 2.368441 15 H 3.792853 4.361445 2.397975 2.530876 3.032366 16 H 3.210863 4.354512 2.401397 2.622507 2.309064 11 12 13 14 15 11 C 0.000000 12 H 1.100309 0.000000 13 H 1.099814 1.857717 0.000000 14 C 1.382979 2.156785 2.152704 0.000000 15 H 2.156458 3.100744 2.482245 1.099651 0.000000 16 H 2.153529 2.483290 3.101197 1.100180 1.858543 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 -1.235892 -0.731994 -0.281592 2 1 0 -1.812967 -1.277594 -1.045214 3 6 0 -1.273916 0.664698 -0.291300 4 1 0 -1.871667 1.167626 -1.068382 5 6 0 -0.339956 -1.419126 0.518492 6 1 0 -0.053353 -1.034981 1.509501 7 1 0 -0.201553 -2.501048 0.385905 8 6 0 -0.426354 1.406408 0.506355 9 1 0 -0.340774 2.491437 0.355356 10 1 0 -0.124688 1.055001 1.504884 11 6 0 1.467271 -0.656324 -0.264535 12 1 0 2.033029 -1.212666 0.497752 13 1 0 1.312027 -1.188928 -1.214179 14 6 0 1.442845 0.726220 -0.239896 15 1 0 1.285408 1.292765 -1.169128 16 1 0 1.970551 1.269098 0.558356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3795061 3.8588361 2.4554271 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 142.2141912653 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.000476 -0.000244 -0.017337 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111686896227 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -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 -0.000524110 -0.000620284 -0.001268586 2 1 0.000049161 -0.000059225 -0.000035138 3 6 0.000754346 0.000784840 -0.001400774 4 1 -0.000076933 0.000144725 -0.000022619 5 6 0.000930512 0.001066241 0.001362662 6 1 -0.000117660 -0.000045595 -0.000193218 7 1 0.000099148 0.000077448 0.000023489 8 6 -0.000862644 -0.001847067 0.001389486 9 1 -0.000169067 -0.000037602 0.000163121 10 1 -0.000019165 0.000152917 -0.000027068 11 6 0.000318017 0.000202922 -0.000371430 12 1 -0.000140802 0.000006864 0.000212314 13 1 0.000020216 -0.000128658 -0.000173328 14 6 -0.000317194 0.000200500 0.000362505 15 1 -0.000051695 0.000057768 -0.000196257 16 1 0.000107872 0.000044206 0.000174841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847067 RMS 0.000582745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032400 RMS 0.000314288 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 11 12 13 14 15 16 19 20 21 22 24 25 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 --- -0.11618 0.00165 0.00952 0.01085 0.01324 Eigenvalues --- 0.01621 0.01699 0.02115 0.02687 0.03082 Eigenvalues --- 0.03397 0.03717 0.03759 0.04461 0.04882 Eigenvalues --- 0.05134 0.05416 0.05606 0.05854 0.06450 Eigenvalues --- 0.06778 0.08436 0.08710 0.10390 0.10608 Eigenvalues --- 0.10665 0.13422 0.15203 0.37175 0.38499 Eigenvalues --- 0.38527 0.38602 0.38716 0.40124 0.40399 Eigenvalues --- 0.41398 0.41850 0.42298 0.44793 0.54749 Eigenvalues --- 0.56958 0.64348 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D15 1 0.60135 0.57668 -0.17368 -0.17132 0.16487 D43 D12 D39 A11 A18 1 -0.16460 0.15976 0.14268 -0.14050 -0.13249 RFO step: Lambda0=1.021682551D-06 Lambda=-6.45904855D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01611837 RMS(Int)= 0.00013839 Iteration 2 RMS(Cart)= 0.00016847 RMS(Int)= 0.00004238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08197 0.00002 0.00000 0.00019 0.00019 2.08216 R2 2.64041 0.00012 0.00000 0.00034 0.00037 2.64078 R3 2.61506 -0.00156 0.00000 -0.00388 -0.00386 2.61120 R4 2.08222 0.00001 0.00000 -0.00004 -0.00004 2.08218 R5 2.60806 0.00203 0.00000 0.00356 0.00358 2.61164 R6 2.08025 0.00005 0.00000 -0.00012 -0.00012 2.08013 R7 2.07637 -0.00002 0.00000 0.00020 0.00020 2.07657 R8 3.99134 0.00007 0.00000 0.01372 0.01371 4.00505 R9 2.07648 0.00014 0.00000 0.00012 0.00012 2.07660 R10 2.08003 -0.00002 0.00000 0.00019 0.00019 2.08021 R11 4.01470 -0.00044 0.00000 -0.00951 -0.00952 4.00518 R12 2.07928 -0.00002 0.00000 -0.00017 -0.00017 2.07911 R13 2.07835 0.00008 0.00000 -0.00032 -0.00032 2.07803 R14 2.61345 0.00033 0.00000 0.00028 0.00025 2.61370 R15 2.07804 -0.00014 0.00000 -0.00004 -0.00004 2.07800 R16 2.07904 -0.00002 0.00000 0.00005 0.00005 2.07909 A1 2.06685 0.00011 0.00000 -0.00033 -0.00033 2.06652 A2 2.08743 0.00006 0.00000 0.00083 0.00084 2.08827 A3 2.11529 -0.00017 0.00000 -0.00039 -0.00040 2.11489 A4 2.06680 -0.00018 0.00000 -0.00047 -0.00047 2.06634 A5 2.11353 0.00027 0.00000 0.00176 0.00174 2.11527 A6 2.08916 -0.00009 0.00000 -0.00116 -0.00115 2.08801 A7 2.11271 0.00019 0.00000 0.00358 0.00358 2.11630 A8 2.09522 -0.00021 0.00000 -0.00089 -0.00088 2.09434 A9 1.73179 0.00024 0.00000 0.00168 0.00159 1.73338 A10 2.00363 -0.00002 0.00000 -0.00105 -0.00106 2.00257 A11 1.55574 -0.00006 0.00000 -0.00412 -0.00412 1.55163 A12 1.77532 -0.00005 0.00000 -0.00166 -0.00160 1.77373 A13 2.09334 0.00027 0.00000 0.00116 0.00117 2.09451 A14 2.11887 -0.00020 0.00000 -0.00293 -0.00293 2.11594 A15 1.73680 -0.00043 0.00000 -0.00262 -0.00270 1.73411 A16 2.00266 -0.00006 0.00000 -0.00015 -0.00017 2.00249 A17 1.77149 0.00019 0.00000 0.00296 0.00302 1.77451 A18 1.54610 0.00022 0.00000 0.00461 0.00461 1.55071 A19 1.57131 0.00019 0.00000 0.00255 0.00264 1.57394 A20 1.59524 -0.00022 0.00000 -0.00893 -0.00885 1.58639 A21 1.91699 0.00009 0.00000 0.00191 0.00171 1.91871 A22 2.01077 0.00003 0.00000 0.00140 0.00139 2.01217 A23 2.09694 -0.00025 0.00000 -0.00290 -0.00290 2.09405 A24 2.09094 0.00020 0.00000 0.00341 0.00342 2.09436 A25 1.91969 0.00002 0.00000 -0.00065 -0.00085 1.91885 A26 1.57670 0.00023 0.00000 0.00867 0.00876 1.58546 A27 1.57997 -0.00028 0.00000 -0.00577 -0.00568 1.57428 A28 2.09730 -0.00024 0.00000 -0.00303 -0.00303 2.09428 A29 2.09179 0.00026 0.00000 0.00248 0.00249 2.09428 A30 2.01260 -0.00002 0.00000 -0.00040 -0.00039 2.01220 D1 -0.01032 0.00013 0.00000 0.01013 0.01013 -0.00019 D2 -2.97432 0.00010 0.00000 0.00945 0.00947 -2.96485 D3 2.95392 0.00012 0.00000 0.01098 0.01095 2.96487 D4 -0.01009 0.00010 0.00000 0.01030 0.01030 0.00021 D5 -2.71575 0.00010 0.00000 -0.00057 -0.00059 -2.71634 D6 0.00773 -0.00002 0.00000 0.00375 0.00376 0.01149 D7 1.91658 -0.00001 0.00000 0.00252 0.00256 1.91914 D8 0.60526 0.00011 0.00000 -0.00131 -0.00130 0.60396 D9 -2.95444 -0.00002 0.00000 0.00300 0.00305 -2.95140 D10 -1.04560 0.00000 0.00000 0.00178 0.00184 -1.04375 D11 2.94770 0.00001 0.00000 0.00412 0.00408 2.95178 D12 -0.60295 0.00001 0.00000 -0.00140 -0.00141 -0.60436 D13 1.04086 -0.00004 0.00000 0.00184 0.00178 1.04264 D14 -0.01406 0.00000 0.00000 0.00336 0.00335 -0.01071 D15 2.71848 -0.00001 0.00000 -0.00216 -0.00215 2.71633 D16 -1.92090 -0.00005 0.00000 0.00108 0.00104 -1.91986 D17 3.06846 0.00007 0.00000 -0.02883 -0.02882 3.03963 D18 -1.20380 0.00010 0.00000 -0.02746 -0.02747 -1.23127 D19 0.93426 0.00024 0.00000 -0.02720 -0.02720 0.90706 D20 0.95063 -0.00013 0.00000 -0.03186 -0.03185 0.91878 D21 2.96156 -0.00010 0.00000 -0.03049 -0.03050 2.93107 D22 -1.18356 0.00004 0.00000 -0.03023 -0.03022 -1.21378 D23 -1.05946 -0.00009 0.00000 -0.02974 -0.02973 -1.08919 D24 0.95147 -0.00006 0.00000 -0.02837 -0.02838 0.92309 D25 3.08953 0.00007 0.00000 -0.02810 -0.02811 3.06142 D26 -0.87627 0.00029 0.00000 -0.02625 -0.02624 -0.90251 D27 1.26128 0.00013 0.00000 -0.02594 -0.02593 1.23535 D28 -3.00922 0.00012 0.00000 -0.02629 -0.02630 -3.03552 D29 -3.03001 0.00009 0.00000 -0.02756 -0.02755 -3.05757 D30 -0.89247 -0.00006 0.00000 -0.02725 -0.02724 -0.91970 D31 1.12022 -0.00008 0.00000 -0.02760 -0.02761 1.09261 D32 1.24645 0.00009 0.00000 -0.02858 -0.02859 1.21787 D33 -2.89918 -0.00006 0.00000 -0.02828 -0.02827 -2.92745 D34 -0.88650 -0.00008 0.00000 -0.02862 -0.02864 -0.91514 D35 -0.03601 0.00039 0.00000 0.03355 0.03355 -0.00245 D36 -1.82730 0.00020 0.00000 0.02458 0.02461 -1.80269 D37 1.75662 0.00018 0.00000 0.02710 0.02708 1.78370 D38 -1.81850 0.00021 0.00000 0.03049 0.03052 -1.78797 D39 2.67340 0.00003 0.00000 0.02153 0.02158 2.69498 D40 -0.02587 0.00001 0.00000 0.02405 0.02405 -0.00182 D41 1.77360 0.00027 0.00000 0.02533 0.02530 1.79890 D42 -0.01769 0.00008 0.00000 0.01636 0.01636 -0.00134 D43 -2.71696 0.00006 0.00000 0.01888 0.01883 -2.69813 Item Value Threshold Converged? Maximum Force 0.002032 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.053423 0.001800 NO RMS Displacement 0.016114 0.001200 NO Predicted change in Energy=-3.247354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210877 1.261947 -0.695011 2 1 0 0.971353 1.863826 -1.217940 3 6 0 0.211968 1.257826 0.702421 4 1 0 0.973459 1.856536 1.227528 5 6 0 -0.574796 0.380136 -1.412271 6 1 0 -1.564812 0.068836 -1.045361 7 1 0 -0.432035 0.274092 -2.496657 8 6 0 -0.572351 0.371688 1.416269 9 1 0 -0.427975 0.259734 2.499863 10 1 0 -1.563123 0.062740 1.049272 11 6 0 0.220707 -1.448975 -0.695825 12 1 0 -0.551343 -2.005121 -1.248204 13 1 0 1.157981 -1.276045 -1.244308 14 6 0 0.219702 -1.454044 0.687277 15 1 0 1.156442 -1.286389 1.238277 16 1 0 -0.554044 -2.012736 1.234669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101833 0.000000 3 C 1.397438 2.152135 0.000000 4 H 2.152028 2.445480 1.101843 0.000000 5 C 1.381787 2.151668 2.421004 3.397851 0.000000 6 H 2.167794 3.111897 2.761411 3.847690 1.100755 7 H 2.152933 2.476261 3.408309 4.283585 1.098872 8 C 2.421469 3.398316 1.382019 2.151726 2.828554 9 H 3.408780 4.284073 2.153257 2.476414 3.916739 10 H 2.761829 3.848081 2.167830 3.111869 2.671465 11 C 2.710940 3.436674 3.046628 3.897733 2.119379 12 H 3.400109 4.157917 3.877423 4.833908 2.391009 13 H 2.764080 3.145523 3.332447 3.994633 2.402845 14 C 3.047525 3.899114 2.711924 3.438017 2.898887 15 H 3.335523 3.998890 2.766262 3.148266 3.577694 16 H 3.877154 4.834238 3.400977 4.159878 3.568271 6 7 8 9 10 6 H 0.000000 7 H 1.852450 0.000000 8 C 2.671390 3.916657 0.000000 9 H 3.727930 4.996542 1.098888 0.000000 10 H 2.094643 3.727954 1.100802 1.852453 0.000000 11 C 2.369388 2.576437 2.899086 3.681426 2.917652 12 H 2.317232 2.601477 3.570586 4.380958 3.252406 13 H 3.043335 2.549403 3.575996 4.346573 3.802271 14 C 2.916452 3.680849 2.119453 2.577206 2.368574 15 H 3.802218 4.348344 2.402005 2.548033 3.041695 16 H 3.248558 4.378043 2.391400 2.603984 2.315214 11 12 13 14 15 11 C 0.000000 12 H 1.100219 0.000000 13 H 1.099647 1.858320 0.000000 14 C 1.383111 2.155059 2.154779 0.000000 15 H 2.154712 3.100917 2.482608 1.099632 0.000000 16 H 2.155196 2.482886 3.101463 1.100209 1.858321 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 -1.255821 -0.697599 -0.286531 2 1 0 -1.844423 -1.221336 -1.056780 3 6 0 -1.254346 0.699838 -0.286986 4 1 0 -1.841760 1.224142 -1.057771 5 6 0 -0.385364 -1.413528 0.512896 6 1 0 -0.090688 -1.046463 1.507930 7 1 0 -0.274977 -2.497648 0.371413 8 6 0 -0.382268 1.415024 0.511743 9 1 0 -0.270076 2.498891 0.369623 10 1 0 -0.088557 1.048179 1.507195 11 6 0 1.454907 -0.693261 -0.252862 12 1 0 1.999646 -1.244922 0.527786 13 1 0 1.298083 -1.241661 -1.193014 14 6 0 1.457324 0.689847 -0.251211 15 1 0 1.303671 1.240939 -1.190295 16 1 0 2.002485 1.237959 0.531624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761102 3.8578425 2.4539231 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 142.1957647727 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.000224 0.000191 0.013478 Ang= -1.54 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654924561 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -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 -0.000006604 0.000049970 0.000073235 2 1 0.000010969 -0.000003425 0.000007480 3 6 -0.000042004 -0.000094707 0.000157356 4 1 0.000001893 0.000001652 0.000000072 5 6 -0.000011564 -0.000119684 -0.000078377 6 1 0.000010178 -0.000018604 0.000014043 7 1 -0.000001620 -0.000001361 -0.000018673 8 6 0.000033953 0.000089274 -0.000145971 9 1 0.000032589 -0.000014223 -0.000022810 10 1 0.000017868 0.000004844 0.000005108 11 6 -0.000043035 -0.000008260 0.000205351 12 1 -0.000004338 0.000037572 -0.000011713 13 1 -0.000024170 -0.000001131 -0.000001727 14 6 0.000025904 0.000066601 -0.000192912 15 1 -0.000013995 0.000009283 0.000017855 16 1 0.000013977 0.000002199 -0.000008317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205351 RMS 0.000062453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195541 RMS 0.000035151 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 11 12 13 14 15 16 19 20 21 22 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 --- -0.11730 0.00133 0.00969 0.01065 0.01261 Eigenvalues --- 0.01577 0.01693 0.02120 0.02709 0.03065 Eigenvalues --- 0.03420 0.03697 0.03748 0.04452 0.04871 Eigenvalues --- 0.05148 0.05420 0.05601 0.05820 0.06506 Eigenvalues --- 0.06804 0.08448 0.08728 0.10392 0.10667 Eigenvalues --- 0.10680 0.13405 0.15209 0.37405 0.38499 Eigenvalues --- 0.38531 0.38603 0.38718 0.40162 0.40411 Eigenvalues --- 0.41401 0.41858 0.42299 0.44941 0.54945 Eigenvalues --- 0.57074 0.64410 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D43 1 -0.59224 -0.58340 0.17978 0.17413 0.16470 D15 D12 D39 A11 A18 1 -0.16011 -0.15261 -0.14620 0.14062 0.12859 RFO step: Lambda0=5.361051540D-09 Lambda=-1.02627754D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202181 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00000 0.00000 0.00001 0.00001 2.08217 R2 2.64078 0.00001 0.00000 0.00025 0.00025 2.64102 R3 2.61120 0.00010 0.00000 0.00026 0.00026 2.61146 R4 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R5 2.61164 -0.00018 0.00000 -0.00065 -0.00065 2.61099 R6 2.08013 0.00000 0.00000 0.00006 0.00006 2.08019 R7 2.07657 0.00002 0.00000 0.00002 0.00002 2.07658 R8 4.00505 -0.00007 0.00000 -0.00075 -0.00075 4.00429 R9 2.07660 -0.00002 0.00000 -0.00004 -0.00004 2.07656 R10 2.08021 -0.00002 0.00000 -0.00009 -0.00009 2.08013 R11 4.00518 -0.00004 0.00000 -0.00017 -0.00017 4.00501 R12 2.07911 -0.00001 0.00000 -0.00002 -0.00002 2.07909 R13 2.07803 -0.00002 0.00000 -0.00001 -0.00001 2.07802 R14 2.61370 -0.00020 0.00000 -0.00069 -0.00069 2.61301 R15 2.07800 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.07909 -0.00002 0.00000 -0.00001 -0.00001 2.07908 A1 2.06652 -0.00001 0.00000 -0.00030 -0.00030 2.06622 A2 2.08827 0.00000 0.00000 -0.00012 -0.00012 2.08814 A3 2.11489 0.00001 0.00000 0.00029 0.00029 2.11518 A4 2.06634 0.00001 0.00000 0.00001 0.00001 2.06635 A5 2.11527 -0.00003 0.00000 -0.00037 -0.00037 2.11490 A6 2.08801 0.00002 0.00000 0.00038 0.00038 2.08839 A7 2.11630 -0.00001 0.00000 -0.00055 -0.00055 2.11574 A8 2.09434 0.00002 0.00000 0.00023 0.00023 2.09457 A9 1.73338 -0.00003 0.00000 0.00083 0.00082 1.73421 A10 2.00257 0.00000 0.00000 0.00010 0.00010 2.00267 A11 1.55163 -0.00001 0.00000 -0.00090 -0.00090 1.55073 A12 1.77373 0.00002 0.00000 0.00052 0.00052 1.77425 A13 2.09451 -0.00003 0.00000 -0.00001 -0.00001 2.09450 A14 2.11594 0.00002 0.00000 0.00029 0.00029 2.11623 A15 1.73411 0.00002 0.00000 -0.00075 -0.00075 1.73336 A16 2.00249 0.00001 0.00000 0.00020 0.00020 2.00269 A17 1.77451 -0.00002 0.00000 -0.00078 -0.00078 1.77373 A18 1.55071 -0.00001 0.00000 0.00038 0.00038 1.55110 A19 1.57394 -0.00003 0.00000 0.00011 0.00011 1.57405 A20 1.58639 0.00000 0.00000 -0.00116 -0.00116 1.58523 A21 1.91871 0.00001 0.00000 0.00023 0.00022 1.91893 A22 2.01217 -0.00001 0.00000 -0.00028 -0.00028 2.01189 A23 2.09405 0.00002 0.00000 0.00049 0.00049 2.09454 A24 2.09436 -0.00001 0.00000 0.00010 0.00010 2.09447 A25 1.91885 0.00003 0.00000 0.00001 0.00001 1.91885 A26 1.58546 -0.00003 0.00000 0.00025 0.00025 1.58571 A27 1.57428 0.00000 0.00000 -0.00087 -0.00086 1.57342 A28 2.09428 0.00003 0.00000 0.00048 0.00048 2.09476 A29 2.09428 -0.00002 0.00000 0.00014 0.00014 2.09442 A30 2.01220 -0.00001 0.00000 -0.00041 -0.00041 2.01180 D1 -0.00019 -0.00001 0.00000 0.00064 0.00064 0.00045 D2 -2.96485 0.00000 0.00000 0.00048 0.00048 -2.96437 D3 2.96487 -0.00002 0.00000 -0.00023 -0.00023 2.96463 D4 0.00021 -0.00002 0.00000 -0.00040 -0.00040 -0.00019 D5 -2.71634 -0.00003 0.00000 -0.00050 -0.00050 -2.71684 D6 0.01149 -0.00001 0.00000 -0.00110 -0.00110 0.01039 D7 1.91914 0.00000 0.00000 0.00017 0.00017 1.91931 D8 0.60396 -0.00001 0.00000 0.00040 0.00040 0.60436 D9 -2.95140 0.00001 0.00000 -0.00020 -0.00020 -2.95160 D10 -1.04375 0.00002 0.00000 0.00108 0.00108 -1.04267 D11 2.95178 -0.00003 0.00000 -0.00068 -0.00068 2.95110 D12 -0.60436 -0.00001 0.00000 0.00071 0.00071 -0.60365 D13 1.04264 0.00000 0.00000 0.00077 0.00077 1.04341 D14 -0.01071 -0.00002 0.00000 -0.00081 -0.00081 -0.01152 D15 2.71633 0.00000 0.00000 0.00059 0.00059 2.71692 D16 -1.91986 0.00000 0.00000 0.00064 0.00064 -1.91922 D17 3.03963 -0.00001 0.00000 -0.00367 -0.00367 3.03596 D18 -1.23127 -0.00002 0.00000 -0.00396 -0.00396 -1.23523 D19 0.90706 -0.00002 0.00000 -0.00431 -0.00431 0.90276 D20 0.91878 0.00000 0.00000 -0.00302 -0.00302 0.91577 D21 2.93107 0.00000 0.00000 -0.00331 -0.00331 2.92776 D22 -1.21378 -0.00001 0.00000 -0.00365 -0.00365 -1.21743 D23 -1.08919 0.00000 0.00000 -0.00296 -0.00296 -1.09215 D24 0.92309 0.00000 0.00000 -0.00325 -0.00325 0.91984 D25 3.06142 -0.00001 0.00000 -0.00359 -0.00359 3.05783 D26 -0.90251 -0.00004 0.00000 -0.00424 -0.00424 -0.90675 D27 1.23535 -0.00002 0.00000 -0.00360 -0.00360 1.23175 D28 -3.03552 -0.00002 0.00000 -0.00402 -0.00402 -3.03954 D29 -3.05757 -0.00001 0.00000 -0.00370 -0.00371 -3.06127 D30 -0.91970 0.00001 0.00000 -0.00306 -0.00306 -0.92277 D31 1.09261 0.00000 0.00000 -0.00348 -0.00348 1.08913 D32 1.21787 -0.00002 0.00000 -0.00393 -0.00393 1.21393 D33 -2.92745 0.00000 0.00000 -0.00329 -0.00329 -2.93075 D34 -0.91514 0.00000 0.00000 -0.00371 -0.00371 -0.91885 D35 -0.00245 -0.00002 0.00000 0.00464 0.00464 0.00218 D36 -1.80269 -0.00001 0.00000 0.00407 0.00407 -1.79862 D37 1.78370 -0.00001 0.00000 0.00362 0.00362 1.78733 D38 -1.78797 0.00001 0.00000 0.00411 0.00411 -1.78387 D39 2.69498 0.00001 0.00000 0.00354 0.00354 2.69851 D40 -0.00182 0.00002 0.00000 0.00309 0.00309 0.00128 D41 1.79890 -0.00001 0.00000 0.00338 0.00338 1.80228 D42 -0.00134 -0.00001 0.00000 0.00281 0.00281 0.00147 D43 -2.69813 0.00000 0.00000 0.00237 0.00237 -2.69576 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006868 0.001800 NO RMS Displacement 0.002022 0.001200 NO Predicted change in Energy=-5.103825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211257 1.261965 -0.694356 2 1 0 0.972540 1.863586 -1.216411 3 6 0 0.211422 1.257651 0.703206 4 1 0 0.972507 1.856343 1.228906 5 6 0 -0.573603 0.380073 -1.412669 6 1 0 -1.563951 0.068963 -1.046398 7 1 0 -0.430192 0.274420 -2.497015 8 6 0 -0.573422 0.371501 1.415798 9 1 0 -0.429595 0.258624 2.499350 10 1 0 -1.563601 0.062100 1.047721 11 6 0 0.219082 -1.449584 -0.695673 12 1 0 -0.554977 -2.004804 -1.246143 13 1 0 1.155234 -1.278264 -1.246560 14 6 0 0.221199 -1.453113 0.687065 15 1 0 1.158621 -1.283249 1.236228 16 1 0 -0.550512 -2.012163 1.236949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101836 0.000000 3 C 1.397568 2.152066 0.000000 4 H 2.152144 2.445328 1.101836 0.000000 5 C 1.381923 2.151717 2.421432 3.398198 0.000000 6 H 2.167614 3.111811 2.761529 3.847772 1.100787 7 H 2.153203 2.476500 3.408787 4.283986 1.098880 8 C 2.421032 3.397770 1.381676 2.151646 2.828480 9 H 3.408392 4.283546 2.152926 2.476413 3.916552 10 H 2.761273 3.847553 2.167658 3.111909 2.671090 11 C 2.711561 3.437436 3.047301 3.898822 2.118981 12 H 3.400494 4.159162 3.876975 4.833997 2.390756 13 H 2.765644 3.147302 3.335151 3.998385 2.401365 14 C 3.046321 3.897208 2.710830 3.436648 2.898476 15 H 3.332081 3.994075 2.763597 3.145112 3.575457 16 H 3.876873 4.833228 3.399574 4.157521 3.569846 6 7 8 9 10 6 H 0.000000 7 H 1.852543 0.000000 8 C 2.671158 3.916637 0.000000 9 H 3.727608 4.996390 1.098869 0.000000 10 H 2.094130 3.727580 1.100756 1.852517 0.000000 11 C 2.368164 2.576544 2.898745 3.680616 2.915917 12 H 2.314829 2.602904 3.568346 4.378075 3.248265 13 H 3.041226 2.547163 3.577447 4.348052 3.801627 14 C 2.916911 3.680631 2.119361 2.576423 2.368851 15 H 3.801481 4.346005 2.402169 2.548584 3.042367 16 H 3.251433 4.380117 2.390474 2.600913 2.316187 11 12 13 14 15 11 C 0.000000 12 H 1.100205 0.000000 13 H 1.099640 1.858139 0.000000 14 C 1.382744 2.155019 2.154507 0.000000 15 H 2.154679 3.101488 2.482795 1.099633 0.000000 16 H 2.154947 2.483107 3.100967 1.100203 1.858077 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 -1.253295 -0.701627 -0.286791 2 1 0 -1.839761 -1.226697 -1.057766 3 6 0 -1.256777 0.695937 -0.286404 4 1 0 -1.846164 1.218623 -1.056770 5 6 0 -0.380053 -1.415355 0.511803 6 1 0 -0.086844 -1.047787 1.507120 7 1 0 -0.266074 -2.499033 0.369722 8 6 0 -0.387262 1.413115 0.512738 9 1 0 -0.278151 2.497342 0.371107 10 1 0 -0.091662 1.046338 1.507605 11 6 0 1.457999 -0.687828 -0.251314 12 1 0 2.003851 -1.235531 0.531322 13 1 0 1.304725 -1.239254 -1.190273 14 6 0 1.453845 0.694909 -0.252896 15 1 0 1.295909 1.243525 -1.192721 16 1 0 1.997425 1.247565 0.527835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765951 3.8587762 2.4543307 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 142.2030543258 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000053 -0.000043 -0.001821 Ang= -0.21 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654878522 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -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 0.000016099 -0.000063626 -0.000041869 2 1 -0.000008130 0.000013952 -0.000004947 3 6 0.000047787 0.000099214 -0.000167254 4 1 0.000004387 -0.000001542 -0.000001257 5 6 -0.000029134 0.000149161 0.000089837 6 1 -0.000012042 -0.000000521 -0.000024070 7 1 0.000019024 -0.000005291 0.000011338 8 6 -0.000084667 -0.000068954 0.000109847 9 1 -0.000007985 0.000008676 0.000018956 10 1 -0.000010304 -0.000004927 0.000006169 11 6 0.000071235 -0.000011215 -0.000132397 12 1 -0.000004608 -0.000026023 0.000013027 13 1 0.000014953 -0.000003792 -0.000012286 14 6 -0.000013745 -0.000061223 0.000147809 15 1 0.000019009 -0.000016868 -0.000012705 16 1 -0.000021879 -0.000007017 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167254 RMS 0.000056760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174693 RMS 0.000031159 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 13 14 15 16 19 20 21 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11776 0.00010 0.00961 0.01104 0.01242 Eigenvalues --- 0.01576 0.01701 0.02145 0.02793 0.03057 Eigenvalues --- 0.03428 0.03686 0.03751 0.04482 0.04869 Eigenvalues --- 0.05169 0.05428 0.05611 0.05798 0.06550 Eigenvalues --- 0.06829 0.08455 0.08784 0.10394 0.10671 Eigenvalues --- 0.10701 0.13422 0.15237 0.37632 0.38501 Eigenvalues --- 0.38531 0.38603 0.38722 0.40196 0.40427 Eigenvalues --- 0.41403 0.41866 0.42300 0.45119 0.55141 Eigenvalues --- 0.57248 0.64496 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D43 1 -0.59002 -0.58221 0.18431 0.17788 0.16177 D15 D39 D12 A11 A18 1 -0.16161 -0.15261 -0.15226 0.13953 0.12602 RFO step: Lambda0=1.980119890D-08 Lambda=-5.21905833D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107429 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00004 0.00004 2.08221 R2 2.64102 -0.00004 0.00000 -0.00033 -0.00033 2.64069 R3 2.61146 -0.00009 0.00000 -0.00026 -0.00026 2.61120 R4 2.08217 0.00000 0.00000 0.00001 0.00001 2.08217 R5 2.61099 0.00017 0.00000 0.00066 0.00066 2.61165 R6 2.08019 0.00000 0.00000 -0.00009 -0.00009 2.08009 R7 2.07658 -0.00001 0.00000 0.00002 0.00002 2.07660 R8 4.00429 0.00008 0.00000 0.00172 0.00172 4.00601 R9 2.07656 0.00002 0.00000 0.00004 0.00004 2.07660 R10 2.08013 0.00001 0.00000 0.00003 0.00003 2.08016 R11 4.00501 0.00005 0.00000 -0.00102 -0.00102 4.00399 R12 2.07909 0.00001 0.00000 0.00003 0.00003 2.07911 R13 2.07802 0.00002 0.00000 -0.00002 -0.00002 2.07800 R14 2.61301 0.00014 0.00000 0.00059 0.00059 2.61360 R15 2.07801 0.00001 0.00000 0.00004 0.00004 2.07805 R16 2.07908 0.00002 0.00000 0.00007 0.00007 2.07916 A1 2.06622 0.00001 0.00000 0.00016 0.00016 2.06639 A2 2.08814 0.00000 0.00000 0.00011 0.00011 2.08825 A3 2.11518 -0.00001 0.00000 -0.00015 -0.00015 2.11503 A4 2.06635 -0.00001 0.00000 0.00010 0.00010 2.06645 A5 2.11490 0.00002 0.00000 0.00009 0.00009 2.11499 A6 2.08839 -0.00001 0.00000 -0.00026 -0.00026 2.08813 A7 2.11574 0.00002 0.00000 0.00084 0.00084 2.11659 A8 2.09457 -0.00002 0.00000 -0.00050 -0.00050 2.09407 A9 1.73421 0.00002 0.00000 -0.00024 -0.00024 1.73397 A10 2.00267 0.00000 0.00000 -0.00007 -0.00007 2.00261 A11 1.55073 0.00000 0.00000 0.00042 0.00042 1.55115 A12 1.77425 -0.00002 0.00000 -0.00077 -0.00077 1.77348 A13 2.09450 0.00002 0.00000 -0.00011 -0.00011 2.09439 A14 2.11623 -0.00001 0.00000 -0.00032 -0.00032 2.11592 A15 1.73336 -0.00001 0.00000 0.00009 0.00009 1.73345 A16 2.00269 -0.00001 0.00000 -0.00001 -0.00001 2.00268 A17 1.77373 0.00000 0.00000 0.00033 0.00033 1.77406 A18 1.55110 0.00001 0.00000 0.00068 0.00068 1.55178 A19 1.57405 0.00002 0.00000 0.00035 0.00035 1.57440 A20 1.58523 0.00000 0.00000 -0.00030 -0.00030 1.58494 A21 1.91893 -0.00001 0.00000 0.00023 0.00023 1.91916 A22 2.01189 0.00000 0.00000 0.00027 0.00027 2.01216 A23 2.09454 -0.00002 0.00000 -0.00074 -0.00074 2.09379 A24 2.09447 0.00001 0.00000 0.00037 0.00037 2.09484 A25 1.91885 -0.00003 0.00000 -0.00052 -0.00052 1.91834 A26 1.58571 0.00004 0.00000 0.00158 0.00159 1.58730 A27 1.57342 0.00000 0.00000 0.00021 0.00021 1.57363 A28 2.09476 -0.00003 0.00000 -0.00067 -0.00067 2.09409 A29 2.09442 0.00002 0.00000 -0.00023 -0.00023 2.09419 A30 2.01180 0.00001 0.00000 0.00042 0.00041 2.01221 D1 0.00045 0.00000 0.00000 -0.00032 -0.00032 0.00013 D2 -2.96437 0.00000 0.00000 0.00015 0.00015 -2.96422 D3 2.96463 0.00002 0.00000 0.00050 0.00050 2.96514 D4 -0.00019 0.00002 0.00000 0.00097 0.00097 0.00079 D5 -2.71684 0.00002 0.00000 0.00125 0.00125 -2.71559 D6 0.01039 0.00001 0.00000 0.00201 0.00201 0.01240 D7 1.91931 0.00000 0.00000 0.00072 0.00072 1.92003 D8 0.60436 0.00000 0.00000 0.00040 0.00040 0.60477 D9 -2.95160 0.00000 0.00000 0.00116 0.00116 -2.95043 D10 -1.04267 -0.00002 0.00000 -0.00012 -0.00012 -1.04280 D11 2.95110 0.00001 0.00000 0.00082 0.00082 2.95192 D12 -0.60365 0.00001 0.00000 -0.00040 -0.00040 -0.60404 D13 1.04341 0.00001 0.00000 0.00040 0.00040 1.04381 D14 -0.01152 0.00001 0.00000 0.00125 0.00125 -0.01027 D15 2.71692 0.00000 0.00000 0.00004 0.00004 2.71696 D16 -1.91922 0.00001 0.00000 0.00084 0.00084 -1.91838 D17 3.03596 0.00001 0.00000 -0.00178 -0.00178 3.03418 D18 -1.23523 0.00002 0.00000 -0.00150 -0.00150 -1.23673 D19 0.90276 0.00003 0.00000 -0.00117 -0.00117 0.90159 D20 0.91577 -0.00001 0.00000 -0.00269 -0.00269 0.91308 D21 2.92776 -0.00001 0.00000 -0.00241 -0.00241 2.92535 D22 -1.21743 0.00000 0.00000 -0.00208 -0.00208 -1.21951 D23 -1.09215 -0.00001 0.00000 -0.00266 -0.00266 -1.09481 D24 0.91984 -0.00001 0.00000 -0.00238 -0.00238 0.91746 D25 3.05783 0.00001 0.00000 -0.00205 -0.00205 3.05579 D26 -0.90675 0.00003 0.00000 -0.00147 -0.00147 -0.90822 D27 1.23175 0.00001 0.00000 -0.00163 -0.00163 1.23012 D28 -3.03954 0.00002 0.00000 -0.00120 -0.00120 -3.04074 D29 -3.06127 0.00002 0.00000 -0.00149 -0.00149 -3.06277 D30 -0.92277 0.00000 0.00000 -0.00165 -0.00165 -0.92442 D31 1.08913 0.00001 0.00000 -0.00122 -0.00122 1.08791 D32 1.21393 0.00002 0.00000 -0.00166 -0.00166 1.21227 D33 -2.93075 0.00000 0.00000 -0.00182 -0.00182 -2.93257 D34 -0.91885 0.00001 0.00000 -0.00139 -0.00139 -0.92024 D35 0.00218 0.00002 0.00000 0.00177 0.00177 0.00395 D36 -1.79862 0.00000 0.00000 0.00046 0.00046 -1.79816 D37 1.78733 0.00001 0.00000 0.00158 0.00158 1.78891 D38 -1.78387 0.00000 0.00000 0.00155 0.00155 -1.78232 D39 2.69851 -0.00001 0.00000 0.00024 0.00024 2.69875 D40 0.00128 -0.00001 0.00000 0.00136 0.00136 0.00264 D41 1.80228 0.00001 0.00000 0.00174 0.00174 1.80402 D42 0.00147 0.00000 0.00000 0.00043 0.00043 0.00191 D43 -2.69576 0.00000 0.00000 0.00155 0.00155 -2.69421 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003516 0.001800 NO RMS Displacement 0.001074 0.001200 YES Predicted change in Energy=-2.509926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211507 1.262198 -0.694323 2 1 0 0.972795 1.864046 -1.216155 3 6 0 0.211155 1.257627 0.703062 4 1 0 0.972062 1.856118 1.229255 5 6 0 -0.573608 0.380918 -1.412843 6 1 0 -1.564467 0.070148 -1.047815 7 1 0 -0.428821 0.274828 -2.496974 8 6 0 -0.573781 0.370875 1.415484 9 1 0 -0.430681 0.258565 2.499214 10 1 0 -1.563860 0.061631 1.046957 11 6 0 0.218627 -1.449795 -0.695353 12 1 0 -0.556564 -2.004987 -1.244282 13 1 0 1.154193 -1.279323 -1.247478 14 6 0 0.221995 -1.452984 0.687694 15 1 0 1.160341 -1.283184 1.235341 16 1 0 -0.548884 -2.012633 1.238215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101857 0.000000 3 C 1.397392 2.152029 0.000000 4 H 2.152055 2.445423 1.101839 0.000000 5 C 1.381785 2.151677 2.421059 3.397940 0.000000 6 H 2.167953 3.111929 2.761976 3.848210 1.100738 7 H 2.152782 2.476013 3.408180 4.283425 1.098889 8 C 2.421243 3.398084 1.382027 2.151804 2.828345 9 H 3.408571 4.283839 2.153193 2.476421 3.916579 10 H 2.761402 3.847725 2.167798 3.111964 2.670798 11 C 2.712002 3.438247 3.047254 3.898825 2.119892 12 H 3.401012 4.160426 3.876364 4.833551 2.391913 13 H 2.766580 3.148754 3.336172 3.999796 2.401883 14 C 3.046685 3.897567 2.710676 3.435992 2.899731 15 H 3.332095 3.993753 2.764054 3.144949 3.576129 16 H 3.877810 4.834053 3.399801 4.156993 3.571807 6 7 8 9 10 6 H 0.000000 7 H 1.852470 0.000000 8 C 2.672029 3.916320 0.000000 9 H 3.728590 4.996214 1.098891 0.000000 10 H 2.094790 3.727360 1.100773 1.852546 0.000000 11 C 2.369362 2.576694 2.897996 3.680401 2.915015 12 H 2.315308 2.604441 3.566423 4.376446 3.245818 13 H 3.041718 2.546087 3.577766 4.349095 3.801368 14 C 2.919481 3.681169 2.118820 2.576236 2.369052 15 H 3.803799 4.345459 2.403236 2.550631 3.043893 16 H 3.255045 4.381612 2.390221 2.600468 2.317181 11 12 13 14 15 11 C 0.000000 12 H 1.100220 0.000000 13 H 1.099630 1.858302 0.000000 14 C 1.383055 2.154854 2.155004 0.000000 15 H 2.154568 3.101176 2.482830 1.099655 0.000000 16 H 2.155120 2.482520 3.101110 1.100243 1.858373 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 -1.257349 -0.694586 -0.287292 2 1 0 -1.846854 -1.216083 -1.058404 3 6 0 -1.252763 0.702798 -0.286276 4 1 0 -1.838901 1.229326 -1.056510 5 6 0 -0.388852 -1.413458 0.511624 6 1 0 -0.094089 -1.048855 1.507518 7 1 0 -0.280458 -2.497530 0.368109 8 6 0 -0.378768 1.414868 0.513154 9 1 0 -0.264149 2.498656 0.372341 10 1 0 -0.085531 1.045917 1.507934 11 6 0 1.454406 -0.695674 -0.250693 12 1 0 1.997021 -1.244943 0.533116 13 1 0 1.299030 -1.247400 -1.189118 14 6 0 1.457671 0.687374 -0.253425 15 1 0 1.303028 1.235421 -1.194154 16 1 0 2.004829 1.237557 0.526609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763675 3.8579717 2.4541507 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 142.1975701394 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000055 0.000058 0.002804 Ang= -0.32 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655055130 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -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 0.000018488 0.000059992 0.000029596 2 1 0.000003172 -0.000013213 0.000002233 3 6 -0.000044713 -0.000073896 0.000139274 4 1 -0.000009925 0.000006870 0.000000733 5 6 0.000006599 -0.000132184 -0.000096180 6 1 0.000018214 -0.000008200 0.000031480 7 1 -0.000026605 0.000000310 -0.000017448 8 6 0.000099461 0.000051371 -0.000075451 9 1 0.000012015 -0.000004864 -0.000012164 10 1 0.000003635 -0.000010209 0.000009541 11 6 -0.000057106 0.000028403 0.000094081 12 1 0.000019456 0.000011278 -0.000023743 13 1 -0.000012203 0.000013701 0.000021492 14 6 -0.000007556 0.000042205 -0.000128119 15 1 -0.000032479 0.000003861 0.000027716 16 1 0.000009549 0.000024576 -0.000003042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139274 RMS 0.000049056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129275 RMS 0.000027386 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 13 14 15 16 19 20 21 22 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11791 -0.00238 0.00965 0.01122 0.01263 Eigenvalues --- 0.01587 0.01702 0.02164 0.02877 0.03116 Eigenvalues --- 0.03446 0.03674 0.03750 0.04554 0.04864 Eigenvalues --- 0.05214 0.05442 0.05618 0.05796 0.06577 Eigenvalues --- 0.06889 0.08462 0.08913 0.10398 0.10679 Eigenvalues --- 0.10715 0.13420 0.15278 0.37824 0.38505 Eigenvalues --- 0.38531 0.38603 0.38725 0.40233 0.40453 Eigenvalues --- 0.41405 0.41875 0.42301 0.45322 0.55426 Eigenvalues --- 0.57408 0.64585 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D43 1 -0.59242 -0.57563 0.18932 0.18166 0.16649 D15 D12 D39 A11 A18 1 -0.16057 -0.15305 -0.15095 0.13923 0.12811 RFO step: Lambda0=1.787362255D-08 Lambda=-2.38257920D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08122878 RMS(Int)= 0.00360543 Iteration 2 RMS(Cart)= 0.00447989 RMS(Int)= 0.00123019 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00123018 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08221 -0.00001 0.00000 0.00008 0.00008 2.08229 R2 2.64069 0.00006 0.00000 -0.00781 -0.00721 2.63348 R3 2.61120 0.00010 0.00000 -0.00656 -0.00611 2.60509 R4 2.08217 0.00000 0.00000 0.00063 0.00063 2.08281 R5 2.61165 -0.00013 0.00000 0.01261 0.01277 2.62442 R6 2.08009 0.00000 0.00000 0.00101 0.00101 2.08111 R7 2.07660 0.00001 0.00000 -0.00022 -0.00022 2.07638 R8 4.00601 -0.00008 0.00000 -0.01103 -0.01149 3.99453 R9 2.07660 -0.00001 0.00000 0.00007 0.00007 2.07667 R10 2.08016 0.00000 0.00000 -0.00118 -0.00118 2.07898 R11 4.00399 -0.00006 0.00000 0.02801 0.02804 4.03203 R12 2.07911 -0.00001 0.00000 0.00105 0.00105 2.08016 R13 2.07800 -0.00002 0.00000 0.00134 0.00134 2.07934 R14 2.61360 -0.00010 0.00000 0.01050 0.00993 2.62353 R15 2.07805 -0.00001 0.00000 0.00076 0.00076 2.07881 R16 2.07916 -0.00002 0.00000 0.00086 0.00086 2.08001 A1 2.06639 0.00000 0.00000 0.00666 0.00667 2.07306 A2 2.08825 -0.00001 0.00000 0.00984 0.01007 2.09832 A3 2.11503 0.00001 0.00000 -0.01597 -0.01636 2.09867 A4 2.06645 0.00001 0.00000 0.00321 0.00334 2.06979 A5 2.11499 -0.00002 0.00000 0.00478 0.00417 2.11916 A6 2.08813 0.00001 0.00000 -0.00636 -0.00608 2.08205 A7 2.11659 -0.00002 0.00000 0.00813 0.00872 2.12531 A8 2.09407 0.00002 0.00000 -0.00235 -0.00236 2.09172 A9 1.73397 -0.00002 0.00000 -0.02571 -0.02882 1.70514 A10 2.00261 0.00000 0.00000 -0.00773 -0.00795 1.99466 A11 1.55115 -0.00001 0.00000 0.03986 0.04000 1.59115 A12 1.77348 0.00002 0.00000 -0.00636 -0.00430 1.76918 A13 2.09439 -0.00001 0.00000 -0.00686 -0.00651 2.08788 A14 2.11592 0.00001 0.00000 0.00192 0.00190 2.11781 A15 1.73345 0.00001 0.00000 0.01074 0.00871 1.74215 A16 2.00268 0.00000 0.00000 0.00296 0.00287 2.00555 A17 1.77406 0.00000 0.00000 -0.00259 -0.00094 1.77312 A18 1.55178 -0.00002 0.00000 -0.00305 -0.00319 1.54860 A19 1.57440 -0.00002 0.00000 -0.01395 -0.01131 1.56309 A20 1.58494 0.00001 0.00000 0.04229 0.04426 1.62919 A21 1.91916 0.00001 0.00000 -0.00761 -0.01355 1.90560 A22 2.01216 0.00000 0.00000 0.00190 0.00164 2.01380 A23 2.09379 0.00002 0.00000 -0.00983 -0.00985 2.08394 A24 2.09484 -0.00002 0.00000 -0.00029 0.00034 2.09518 A25 1.91834 0.00004 0.00000 -0.00409 -0.00947 1.90886 A26 1.58730 -0.00005 0.00000 -0.01492 -0.01244 1.57486 A27 1.57363 -0.00001 0.00000 0.03605 0.03787 1.61150 A28 2.09409 0.00002 0.00000 -0.00880 -0.00864 2.08545 A29 2.09419 -0.00001 0.00000 -0.01392 -0.01350 2.08070 A30 2.01221 -0.00001 0.00000 0.01727 0.01707 2.02929 D1 0.00013 0.00000 0.00000 -0.02272 -0.02261 -0.02248 D2 -2.96422 0.00000 0.00000 -0.03254 -0.03156 -2.99578 D3 2.96514 -0.00001 0.00000 -0.01817 -0.01910 2.94604 D4 0.00079 -0.00001 0.00000 -0.02798 -0.02804 -0.02726 D5 -2.71559 -0.00002 0.00000 0.00509 0.00451 -2.71108 D6 0.01240 -0.00001 0.00000 -0.00223 -0.00183 0.01057 D7 1.92003 0.00001 0.00000 -0.02804 -0.02680 1.89324 D8 0.60477 -0.00001 0.00000 0.00083 0.00134 0.60610 D9 -2.95043 0.00000 0.00000 -0.00648 -0.00500 -2.95543 D10 -1.04280 0.00002 0.00000 -0.03229 -0.02997 -1.07277 D11 2.95192 -0.00001 0.00000 0.00324 0.00206 2.95397 D12 -0.60404 -0.00001 0.00000 -0.00166 -0.00218 -0.60622 D13 1.04381 -0.00002 0.00000 0.00179 -0.00014 1.04367 D14 -0.01027 -0.00001 0.00000 -0.00767 -0.00790 -0.01817 D15 2.71696 0.00000 0.00000 -0.01257 -0.01214 2.70482 D16 -1.91838 -0.00002 0.00000 -0.00912 -0.01009 -1.92847 D17 3.03418 0.00000 0.00000 0.15348 0.15363 -3.09538 D18 -1.23673 -0.00001 0.00000 0.15559 0.15548 -1.08125 D19 0.90159 -0.00002 0.00000 0.17198 0.17194 1.07353 D20 0.91308 0.00002 0.00000 0.14000 0.14040 1.05348 D21 2.92535 0.00001 0.00000 0.14211 0.14226 3.06760 D22 -1.21951 0.00000 0.00000 0.15850 0.15872 -1.06079 D23 -1.09481 0.00002 0.00000 0.13971 0.13998 -0.95483 D24 0.91746 0.00001 0.00000 0.14182 0.14183 1.05929 D25 3.05579 0.00000 0.00000 0.15821 0.15830 -3.06910 D26 -0.90822 -0.00001 0.00000 0.14377 0.14386 -0.76437 D27 1.23012 0.00001 0.00000 0.12655 0.12691 1.35703 D28 -3.04074 -0.00001 0.00000 0.14437 0.14447 -2.89627 D29 -3.06277 -0.00001 0.00000 0.14818 0.14806 -2.91471 D30 -0.92442 0.00001 0.00000 0.13097 0.13112 -0.79331 D31 1.08791 0.00000 0.00000 0.14879 0.14867 1.23658 D32 1.21227 0.00000 0.00000 0.14601 0.14589 1.35816 D33 -2.93257 0.00001 0.00000 0.12879 0.12894 -2.80363 D34 -0.92024 0.00000 0.00000 0.14661 0.14650 -0.77374 D35 0.00395 -0.00002 0.00000 -0.17842 -0.17736 -0.17340 D36 -1.79816 -0.00001 0.00000 -0.15234 -0.15123 -1.94939 D37 1.78891 -0.00001 0.00000 -0.14276 -0.14294 1.64597 D38 -1.78232 -0.00001 0.00000 -0.15089 -0.14966 -1.93198 D39 2.69875 0.00001 0.00000 -0.12481 -0.12353 2.57522 D40 0.00264 0.00000 0.00000 -0.11523 -0.11524 -0.11260 D41 1.80402 -0.00002 0.00000 -0.13037 -0.13052 1.67350 D42 0.00191 0.00000 0.00000 -0.10430 -0.10439 -0.10249 D43 -2.69421 -0.00001 0.00000 -0.09471 -0.09610 -2.79031 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.292196 0.001800 NO RMS Displacement 0.081622 0.001200 NO Predicted change in Energy=-7.073295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193888 1.256446 -0.717912 2 1 0 0.931926 1.858494 -1.272010 3 6 0 0.238248 1.256119 0.674961 4 1 0 1.024857 1.841983 1.177753 5 6 0 -0.617425 0.365101 -1.387006 6 1 0 -1.593438 0.053511 -0.983128 7 1 0 -0.520404 0.247909 -2.475197 8 6 0 -0.547981 0.390492 1.424129 9 1 0 -0.365924 0.287228 2.502942 10 1 0 -1.558529 0.105773 1.095404 11 6 0 0.286379 -1.415655 -0.694003 12 1 0 -0.401941 -1.999978 -1.323676 13 1 0 1.257807 -1.177297 -1.152549 14 6 0 0.167034 -1.480036 0.687671 15 1 0 1.066807 -1.387706 1.313782 16 1 0 -0.679294 -2.028335 1.128838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101901 0.000000 3 C 1.393579 2.152844 0.000000 4 H 2.151024 2.451580 1.102175 0.000000 5 C 1.378554 2.154979 2.403705 3.384709 0.000000 6 H 2.170697 3.117511 2.747835 3.837122 1.101274 7 H 2.148351 2.480102 3.393454 4.274686 1.098775 8 C 2.426641 3.407979 1.388784 2.154379 2.812107 9 H 3.409790 4.289936 2.155293 2.471369 3.898847 10 H 2.771845 3.857336 2.174506 3.113694 2.667449 11 C 2.673808 3.386868 3.002458 3.828972 2.113813 12 H 3.365451 4.082851 3.873830 4.801413 2.375719 13 H 2.691456 3.055568 3.209487 3.821076 2.439356 14 C 3.076478 3.946035 2.737111 3.465812 2.885167 15 H 3.446927 4.152388 2.843311 3.232825 3.633624 16 H 3.868167 4.844331 3.440281 4.229171 3.473015 6 7 8 9 10 6 H 0.000000 7 H 1.848096 0.000000 8 C 2.646020 3.902029 0.000000 9 H 3.703254 4.980690 1.098929 0.000000 10 H 2.079482 3.721168 1.100150 1.853751 0.000000 11 C 2.403280 2.567294 2.905995 3.680457 2.986705 12 H 2.398428 2.528444 3.645011 4.458207 3.409374 13 H 3.110175 2.634890 3.515409 4.259571 3.825089 14 C 2.870992 3.669073 2.133657 2.588913 2.378782 15 H 3.798658 4.421633 2.404518 2.504440 3.028293 16 H 3.103247 4.265630 2.440321 2.710755 2.308374 11 12 13 14 15 11 C 0.000000 12 H 1.100775 0.000000 13 H 1.100341 1.860336 0.000000 14 C 1.388312 2.153970 2.160520 0.000000 15 H 2.154309 3.080305 2.482649 1.100059 0.000000 16 H 2.151895 2.468310 3.111488 1.100696 1.869085 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 -1.297241 -0.627954 -0.273527 2 1 0 -1.921843 -1.139276 -1.023599 3 6 0 -1.199552 0.761531 -0.316517 4 1 0 -1.733846 1.303420 -1.113811 5 6 0 -0.470259 -1.356903 0.554209 6 1 0 -0.150374 -0.975226 1.536452 7 1 0 -0.426888 -2.450634 0.458412 8 6 0 -0.299471 1.449209 0.487022 9 1 0 -0.118208 2.518206 0.308043 10 1 0 -0.057815 1.101918 1.502562 11 6 0 1.371383 -0.789288 -0.314341 12 1 0 1.897250 -1.457682 0.384529 13 1 0 1.120664 -1.230575 -1.290639 14 6 0 1.529017 0.584647 -0.192430 15 1 0 1.497713 1.215320 -1.093209 16 1 0 2.090090 0.987074 0.664764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3840208 3.8487256 2.4688582 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 142.2072195351 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999440 0.002387 0.001170 0.033365 Ang= 3.84 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112472282968 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -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 0.001690399 0.003114620 0.002527105 2 1 -0.000098628 -0.000524385 -0.000029142 3 6 -0.002810777 -0.002000815 0.008291244 4 1 -0.000222122 -0.000077804 -0.000093153 5 6 -0.001491600 -0.005744786 -0.005915444 6 1 0.001109236 -0.000662450 0.000541608 7 1 -0.000024040 0.000040916 -0.000733929 8 6 0.005395197 0.000987275 -0.003974209 9 1 -0.000196980 -0.000222405 -0.000288084 10 1 0.000295997 -0.000023133 -0.000089420 11 6 -0.003306527 -0.000574109 0.002752707 12 1 -0.000228995 0.001088587 -0.000559486 13 1 -0.000805918 -0.000300066 0.000412219 14 6 0.000954381 0.003223629 -0.004530782 15 1 -0.001606346 0.000931240 0.000764104 16 1 0.001346722 0.000743686 0.000924665 ------------------------------------------------------------------- Cartesian Forces: Max 0.008291244 RMS 0.002411753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006304180 RMS 0.001376910 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 12 13 14 23 24 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11760 0.00166 0.00881 0.01156 0.01249 Eigenvalues --- 0.01549 0.01637 0.02157 0.02904 0.03122 Eigenvalues --- 0.03504 0.03716 0.03757 0.04608 0.04856 Eigenvalues --- 0.05242 0.05509 0.05801 0.05873 0.06588 Eigenvalues --- 0.06929 0.08394 0.09005 0.10408 0.10588 Eigenvalues --- 0.10706 0.13387 0.15427 0.37863 0.38509 Eigenvalues --- 0.38548 0.38603 0.38727 0.40316 0.40501 Eigenvalues --- 0.41406 0.41901 0.42306 0.45379 0.56236 Eigenvalues --- 0.57782 0.64542 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D12 1 -0.58959 -0.58373 0.18832 0.17147 -0.16500 D15 D43 D39 A11 A18 1 -0.16366 0.16236 -0.15370 0.13453 0.12068 RFO step: Lambda0=3.400182612D-05 Lambda=-1.28235246D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04627542 RMS(Int)= 0.00116875 Iteration 2 RMS(Cart)= 0.00144496 RMS(Int)= 0.00042932 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00042932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08229 -0.00034 0.00000 -0.00034 -0.00034 2.08195 R2 2.63348 0.00351 0.00000 0.00757 0.00767 2.64115 R3 2.60509 0.00630 0.00000 0.00663 0.00683 2.61192 R4 2.08281 -0.00024 0.00000 -0.00046 -0.00046 2.08235 R5 2.62442 -0.00630 0.00000 -0.01402 -0.01411 2.61031 R6 2.08111 -0.00060 0.00000 -0.00101 -0.00101 2.08009 R7 2.07638 0.00072 0.00000 0.00009 0.00009 2.07647 R8 3.99453 -0.00279 0.00000 0.00054 0.00032 3.99484 R9 2.07667 -0.00029 0.00000 0.00010 0.00010 2.07677 R10 2.07898 -0.00024 0.00000 0.00097 0.00097 2.07995 R11 4.03203 -0.00279 0.00000 -0.01477 -0.01463 4.01740 R12 2.08016 -0.00011 0.00000 -0.00091 -0.00091 2.07925 R13 2.07934 -0.00095 0.00000 -0.00135 -0.00135 2.07800 R14 2.62353 -0.00286 0.00000 -0.01036 -0.01044 2.61309 R15 2.07881 -0.00080 0.00000 -0.00107 -0.00107 2.07775 R16 2.08001 -0.00104 0.00000 -0.00118 -0.00118 2.07883 A1 2.07306 -0.00018 0.00000 -0.00593 -0.00601 2.06705 A2 2.09832 -0.00073 0.00000 -0.00977 -0.00975 2.08857 A3 2.09867 0.00084 0.00000 0.01571 0.01569 2.11436 A4 2.06979 0.00024 0.00000 -0.00477 -0.00468 2.06511 A5 2.11916 -0.00074 0.00000 -0.00192 -0.00221 2.11695 A6 2.08205 0.00041 0.00000 0.00556 0.00569 2.08774 A7 2.12531 -0.00101 0.00000 -0.01177 -0.01131 2.11400 A8 2.09172 0.00117 0.00000 0.00463 0.00441 2.09613 A9 1.70514 -0.00095 0.00000 0.02298 0.02169 1.72683 A10 1.99466 0.00015 0.00000 0.00864 0.00854 2.00320 A11 1.59115 -0.00082 0.00000 -0.03384 -0.03379 1.55735 A12 1.76918 0.00092 0.00000 0.00457 0.00536 1.77453 A13 2.08788 -0.00057 0.00000 0.00419 0.00431 2.09219 A14 2.11781 0.00051 0.00000 0.00041 0.00037 2.11818 A15 1.74215 0.00083 0.00000 -0.00125 -0.00179 1.74037 A16 2.00555 0.00006 0.00000 -0.00256 -0.00258 2.00297 A17 1.77312 0.00032 0.00000 0.00053 0.00103 1.77415 A18 1.54860 -0.00113 0.00000 -0.00490 -0.00500 1.54359 A19 1.56309 -0.00110 0.00000 0.00115 0.00208 1.56517 A20 1.62919 0.00062 0.00000 -0.02686 -0.02634 1.60285 A21 1.90560 -0.00006 0.00000 0.00896 0.00697 1.91257 A22 2.01380 -0.00017 0.00000 -0.00162 -0.00181 2.01199 A23 2.08394 0.00149 0.00000 0.01291 0.01276 2.09671 A24 2.09518 -0.00108 0.00000 -0.00414 -0.00378 2.09140 A25 1.90886 0.00219 0.00000 0.01641 0.01481 1.92368 A26 1.57486 -0.00223 0.00000 -0.00735 -0.00660 1.56826 A27 1.61150 -0.00073 0.00000 -0.03025 -0.02986 1.58164 A28 2.08545 0.00115 0.00000 0.01177 0.01179 2.09724 A29 2.08070 -0.00015 0.00000 0.01219 0.01243 2.09313 A30 2.02929 -0.00078 0.00000 -0.01661 -0.01696 2.01233 D1 -0.02248 -0.00021 0.00000 0.00771 0.00781 -0.01466 D2 -2.99578 0.00034 0.00000 0.01491 0.01533 -2.98045 D3 2.94604 -0.00076 0.00000 0.00668 0.00637 2.95241 D4 -0.02726 -0.00020 0.00000 0.01388 0.01388 -0.01337 D5 -2.71108 -0.00103 0.00000 -0.00652 -0.00673 -2.71781 D6 0.01057 -0.00012 0.00000 -0.00024 -0.00007 0.01050 D7 1.89324 0.00075 0.00000 0.02161 0.02217 1.91541 D8 0.60610 -0.00054 0.00000 -0.00591 -0.00568 0.60042 D9 -2.95543 0.00037 0.00000 0.00036 0.00097 -2.95446 D10 -1.07277 0.00125 0.00000 0.02221 0.02322 -1.04955 D11 2.95397 -0.00068 0.00000 -0.00740 -0.00779 2.94618 D12 -0.60622 -0.00068 0.00000 -0.00229 -0.00251 -0.60873 D13 1.04367 -0.00140 0.00000 -0.00882 -0.00950 1.03416 D14 -0.01817 -0.00011 0.00000 0.00083 0.00081 -0.01736 D15 2.70482 -0.00011 0.00000 0.00594 0.00609 2.71091 D16 -1.92847 -0.00083 0.00000 -0.00060 -0.00091 -1.92938 D17 -3.09538 -0.00101 0.00000 -0.09008 -0.08997 3.09784 D18 -1.08125 -0.00124 0.00000 -0.09216 -0.09205 -1.17330 D19 1.07353 -0.00216 0.00000 -0.10627 -0.10606 0.96747 D20 1.05348 0.00026 0.00000 -0.07481 -0.07465 0.97883 D21 3.06760 0.00003 0.00000 -0.07688 -0.07674 2.99087 D22 -1.06079 -0.00089 0.00000 -0.09099 -0.09075 -1.15154 D23 -0.95483 0.00019 0.00000 -0.07638 -0.07628 -1.03111 D24 1.05929 -0.00004 0.00000 -0.07845 -0.07837 0.98093 D25 -3.06910 -0.00097 0.00000 -0.09256 -0.09238 3.12170 D26 -0.76437 -0.00089 0.00000 -0.07525 -0.07523 -0.83959 D27 1.35703 -0.00009 0.00000 -0.06193 -0.06189 1.29515 D28 -2.89627 -0.00099 0.00000 -0.07965 -0.07944 -2.97571 D29 -2.91471 -0.00068 0.00000 -0.07950 -0.07957 -2.99428 D30 -0.79331 0.00012 0.00000 -0.06618 -0.06623 -0.85954 D31 1.23658 -0.00078 0.00000 -0.08390 -0.08379 1.15279 D32 1.35816 -0.00052 0.00000 -0.07586 -0.07593 1.28223 D33 -2.80363 0.00028 0.00000 -0.06254 -0.06259 -2.86621 D34 -0.77374 -0.00062 0.00000 -0.08026 -0.08014 -0.85388 D35 -0.17340 -0.00087 0.00000 0.09786 0.09842 -0.07498 D36 -1.94939 -0.00007 0.00000 0.09071 0.09111 -1.85828 D37 1.64597 -0.00041 0.00000 0.07707 0.07715 1.72312 D38 -1.93198 -0.00016 0.00000 0.08475 0.08528 -1.84670 D39 2.57522 0.00065 0.00000 0.07760 0.07797 2.65319 D40 -0.11260 0.00031 0.00000 0.06396 0.06400 -0.04860 D41 1.67350 -0.00070 0.00000 0.06786 0.06796 1.74146 D42 -0.10249 0.00011 0.00000 0.06071 0.06065 -0.04184 D43 -2.79031 -0.00023 0.00000 0.04707 0.04668 -2.74363 Item Value Threshold Converged? Maximum Force 0.006304 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.170732 0.001800 NO RMS Displacement 0.046200 0.001200 NO Predicted change in Energy=-7.368487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201038 1.259771 -0.702318 2 1 0 0.948321 1.867188 -1.237486 3 6 0 0.221199 1.259230 0.695173 4 1 0 0.993356 1.855845 1.207105 5 6 0 -0.588241 0.369836 -1.406190 6 1 0 -1.568916 0.051259 -1.020949 7 1 0 -0.463269 0.262393 -2.492582 8 6 0 -0.557527 0.381160 1.423603 9 1 0 -0.392425 0.270260 2.504436 10 1 0 -1.557309 0.078761 1.076549 11 6 0 0.245510 -1.439383 -0.698731 12 1 0 -0.492288 -2.003024 -1.289162 13 1 0 1.199890 -1.239525 -1.207058 14 6 0 0.194140 -1.464333 0.682878 15 1 0 1.111545 -1.324097 1.272448 16 1 0 -0.613014 -2.011290 1.192283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101722 0.000000 3 C 1.397636 2.152554 0.000000 4 H 2.151504 2.445032 1.101930 0.000000 5 C 1.382166 2.152103 2.421145 3.396908 0.000000 6 H 2.166741 3.111425 2.758401 3.845256 1.100738 7 H 2.154324 2.478552 3.409393 4.283518 1.098822 8 C 2.422172 3.399596 1.381315 2.151001 2.829982 9 H 3.408021 4.283662 2.151286 2.473366 3.916792 10 H 2.766033 3.851157 2.168420 3.111425 2.681010 11 C 2.699523 3.423100 3.037445 3.879435 2.113981 12 H 3.386875 4.129960 3.884450 4.830047 2.377681 13 H 2.738421 3.117030 3.289391 3.930923 2.413940 14 C 3.056070 3.918625 2.723726 3.455017 2.887993 15 H 3.377144 4.063338 2.792766 3.182808 3.596357 16 H 3.866786 4.835715 3.411647 4.187526 3.524548 6 7 8 9 10 6 H 0.000000 7 H 1.852764 0.000000 8 C 2.666003 3.919119 0.000000 9 H 3.722960 4.997526 1.098981 0.000000 10 H 2.097711 3.737558 1.100662 1.852697 0.000000 11 C 2.370228 2.572219 2.909217 3.686478 2.950685 12 H 2.334769 2.565381 3.612157 4.423706 3.326363 13 H 3.060563 2.583491 3.554646 4.311625 3.815087 14 C 2.882432 3.673869 2.125916 2.582817 2.367212 15 H 3.786310 4.378635 2.390930 2.514298 3.021451 16 H 3.172735 4.332469 2.404247 2.641188 2.296389 11 12 13 14 15 11 C 0.000000 12 H 1.100293 0.000000 13 H 1.099628 1.858262 0.000000 14 C 1.382789 2.156458 2.152657 0.000000 15 H 2.156120 3.097590 2.482521 1.099496 0.000000 16 H 2.154083 2.484393 3.104687 1.100069 1.858162 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 -1.242178 -0.724769 -0.276522 2 1 0 -1.827708 -1.270344 -1.033684 3 6 0 -1.267367 0.672510 -0.295562 4 1 0 -1.861224 1.174082 -1.076594 5 6 0 -0.351779 -1.412803 0.526087 6 1 0 -0.055873 -1.022762 1.511953 7 1 0 -0.222158 -2.496869 0.401957 8 6 0 -0.415359 1.416320 0.497446 9 1 0 -0.322045 2.499210 0.334966 10 1 0 -0.122278 1.073872 1.501582 11 6 0 1.456806 -0.670867 -0.278564 12 1 0 2.019702 -1.251500 0.467533 13 1 0 1.281464 -1.181791 -1.236370 14 6 0 1.455192 0.710910 -0.225710 15 1 0 1.318411 1.298763 -1.144738 16 1 0 1.979820 1.229535 0.590345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3755250 3.8580367 2.4536411 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 142.1958275100 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999069 -0.001378 -0.001363 -0.043091 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111743873901 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -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 -0.000275605 0.000114036 -0.000119891 2 1 0.000164632 -0.000145850 0.000009227 3 6 0.000066381 0.000029023 -0.000160757 4 1 -0.000013079 0.000036988 0.000014500 5 6 0.000259017 0.000406879 0.000222264 6 1 -0.000098650 -0.000172644 -0.000097387 7 1 0.000080392 0.000125307 -0.000003961 8 6 -0.000224801 -0.000004489 0.000139872 9 1 -0.000156109 -0.000132438 -0.000017106 10 1 0.000074178 0.000055487 -0.000137287 11 6 -0.000184634 -0.000257379 0.000322990 12 1 -0.000186723 0.000127875 0.000101447 13 1 0.000015994 -0.000186844 -0.000223039 14 6 0.000238163 -0.000000589 0.000002700 15 1 0.000076166 0.000192757 -0.000112217 16 1 0.000164680 -0.000188119 0.000058645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406879 RMS 0.000158570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255438 RMS 0.000086193 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 13 14 15 16 19 20 22 23 24 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11595 0.00149 0.00959 0.01172 0.01318 Eigenvalues --- 0.01582 0.01653 0.02159 0.02801 0.03124 Eigenvalues --- 0.03436 0.03709 0.03763 0.04646 0.04852 Eigenvalues --- 0.05255 0.05534 0.05747 0.05838 0.06582 Eigenvalues --- 0.06872 0.08453 0.08941 0.10404 0.10647 Eigenvalues --- 0.10705 0.13423 0.15448 0.37901 0.38512 Eigenvalues --- 0.38544 0.38603 0.38728 0.40339 0.40504 Eigenvalues --- 0.41406 0.41904 0.42308 0.45405 0.56429 Eigenvalues --- 0.57866 0.64575 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D15 1 -0.59898 -0.57187 0.18626 0.17270 -0.16906 D12 D43 D39 A11 A18 1 -0.16670 0.16393 -0.15334 0.13377 0.12593 RFO step: Lambda0=4.223241991D-07 Lambda=-1.93597663D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03717277 RMS(Int)= 0.00073314 Iteration 2 RMS(Cart)= 0.00091448 RMS(Int)= 0.00023921 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00023921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08195 0.00003 0.00000 0.00024 0.00024 2.08219 R2 2.64115 -0.00009 0.00000 -0.00144 -0.00126 2.63989 R3 2.61192 -0.00026 0.00000 -0.00096 -0.00085 2.61106 R4 2.08235 0.00002 0.00000 -0.00011 -0.00011 2.08224 R5 2.61031 0.00017 0.00000 0.00187 0.00195 2.61226 R6 2.08009 0.00010 0.00000 0.00060 0.00060 2.08069 R7 2.07647 0.00000 0.00000 0.00035 0.00035 2.07683 R8 3.99484 0.00021 0.00000 0.00969 0.00963 4.00447 R9 2.07677 -0.00003 0.00000 -0.00042 -0.00042 2.07636 R10 2.07995 -0.00004 0.00000 -0.00005 -0.00005 2.07990 R11 4.01740 0.00010 0.00000 -0.01460 -0.01466 4.00274 R12 2.07925 0.00001 0.00000 0.00002 0.00002 2.07927 R13 2.07800 0.00008 0.00000 0.00028 0.00028 2.07828 R14 2.61309 -0.00014 0.00000 0.00103 0.00085 2.61394 R15 2.07775 0.00003 0.00000 0.00022 0.00022 2.07797 R16 2.07883 0.00000 0.00000 0.00037 0.00037 2.07920 A1 2.06705 0.00004 0.00000 -0.00068 -0.00063 2.06642 A2 2.08857 0.00006 0.00000 0.00005 0.00013 2.08870 A3 2.11436 -0.00011 0.00000 -0.00038 -0.00055 2.11381 A4 2.06511 0.00000 0.00000 0.00207 0.00214 2.06725 A5 2.11695 0.00003 0.00000 -0.00130 -0.00149 2.11546 A6 2.08774 -0.00003 0.00000 -0.00063 -0.00053 2.08720 A7 2.11400 0.00006 0.00000 0.00355 0.00353 2.11753 A8 2.09613 -0.00006 0.00000 -0.00280 -0.00270 2.09343 A9 1.72683 0.00010 0.00000 0.00727 0.00681 1.73364 A10 2.00320 -0.00001 0.00000 -0.00146 -0.00149 2.00171 A11 1.55735 -0.00007 0.00000 -0.00550 -0.00548 1.55187 A12 1.77453 0.00000 0.00000 -0.00013 0.00018 1.77472 A13 2.09219 0.00005 0.00000 0.00205 0.00216 2.09435 A14 2.11818 -0.00002 0.00000 -0.00228 -0.00230 2.11588 A15 1.74037 0.00002 0.00000 -0.00555 -0.00604 1.73432 A16 2.00297 -0.00001 0.00000 0.00045 0.00043 2.00339 A17 1.77415 -0.00008 0.00000 -0.00285 -0.00254 1.77161 A18 1.54359 0.00001 0.00000 0.00806 0.00812 1.55171 A19 1.56517 0.00003 0.00000 0.00908 0.00956 1.57472 A20 1.60285 -0.00010 0.00000 -0.01900 -0.01851 1.58434 A21 1.91257 0.00005 0.00000 0.00894 0.00780 1.92037 A22 2.01199 -0.00002 0.00000 -0.00110 -0.00111 2.01088 A23 2.09671 -0.00004 0.00000 -0.00378 -0.00373 2.09297 A24 2.09140 0.00007 0.00000 0.00492 0.00501 2.09640 A25 1.92368 -0.00012 0.00000 -0.00582 -0.00698 1.91669 A26 1.56826 0.00011 0.00000 0.02123 0.02172 1.58998 A27 1.58164 0.00005 0.00000 -0.00676 -0.00632 1.57533 A28 2.09724 0.00001 0.00000 -0.00313 -0.00309 2.09415 A29 2.09313 -0.00004 0.00000 -0.00156 -0.00148 2.09164 A30 2.01233 0.00002 0.00000 0.00145 0.00141 2.01374 D1 -0.01466 0.00010 0.00000 0.02499 0.02499 0.01033 D2 -2.98045 0.00010 0.00000 0.02414 0.02428 -2.95617 D3 2.95241 0.00005 0.00000 0.01839 0.01826 2.97067 D4 -0.01337 0.00006 0.00000 0.01754 0.01755 0.00418 D5 -2.71781 -0.00006 0.00000 -0.00345 -0.00353 -2.72134 D6 0.01050 -0.00009 0.00000 -0.00581 -0.00575 0.00475 D7 1.91541 -0.00005 0.00000 -0.00214 -0.00199 1.91342 D8 0.60042 -0.00001 0.00000 0.00331 0.00336 0.60378 D9 -2.95446 -0.00004 0.00000 0.00095 0.00114 -2.95332 D10 -1.04955 0.00000 0.00000 0.00461 0.00491 -1.04464 D11 2.94618 -0.00001 0.00000 0.00220 0.00200 2.94818 D12 -0.60873 0.00003 0.00000 0.00295 0.00290 -0.60583 D13 1.03416 0.00005 0.00000 0.00860 0.00831 1.04247 D14 -0.01736 -0.00001 0.00000 0.00108 0.00102 -0.01635 D15 2.71091 0.00003 0.00000 0.00182 0.00192 2.71283 D16 -1.92938 0.00006 0.00000 0.00747 0.00733 -1.92205 D17 3.09784 -0.00005 0.00000 -0.06372 -0.06371 3.03413 D18 -1.17330 -0.00008 0.00000 -0.06469 -0.06476 -1.23807 D19 0.96747 -0.00003 0.00000 -0.06534 -0.06546 0.90201 D20 0.97883 -0.00011 0.00000 -0.06694 -0.06686 0.91197 D21 2.99087 -0.00013 0.00000 -0.06791 -0.06792 2.92295 D22 -1.15154 -0.00008 0.00000 -0.06856 -0.06862 -1.22016 D23 -1.03111 -0.00009 0.00000 -0.06421 -0.06414 -1.09525 D24 0.98093 -0.00011 0.00000 -0.06518 -0.06520 0.91573 D25 3.12170 -0.00006 0.00000 -0.06583 -0.06590 3.05581 D26 -0.83959 -0.00011 0.00000 -0.06909 -0.06896 -0.90856 D27 1.29515 -0.00008 0.00000 -0.06462 -0.06452 1.23062 D28 -2.97571 -0.00006 0.00000 -0.06296 -0.06293 -3.03864 D29 -2.99428 -0.00014 0.00000 -0.06832 -0.06827 -3.06255 D30 -0.85954 -0.00011 0.00000 -0.06385 -0.06383 -0.92337 D31 1.15279 -0.00009 0.00000 -0.06219 -0.06224 1.09055 D32 1.28223 -0.00013 0.00000 -0.07032 -0.07028 1.21196 D33 -2.86621 -0.00010 0.00000 -0.06585 -0.06584 -2.93205 D34 -0.85388 -0.00008 0.00000 -0.06419 -0.06424 -0.91813 D35 -0.07498 0.00019 0.00000 0.07976 0.07976 0.00478 D36 -1.85828 0.00013 0.00000 0.05849 0.05864 -1.79963 D37 1.72312 0.00015 0.00000 0.06651 0.06638 1.78950 D38 -1.84670 0.00014 0.00000 0.06427 0.06440 -1.78230 D39 2.65319 0.00009 0.00000 0.04299 0.04328 2.69647 D40 -0.04860 0.00010 0.00000 0.05101 0.05102 0.00242 D41 1.74146 0.00013 0.00000 0.06441 0.06425 1.80572 D42 -0.04184 0.00008 0.00000 0.04313 0.04314 0.00130 D43 -2.74363 0.00009 0.00000 0.05115 0.05088 -2.69275 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.122748 0.001800 NO RMS Displacement 0.037169 0.001200 NO Predicted change in Energy=-1.076128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212150 1.262328 -0.694843 2 1 0 0.977673 1.859249 -1.216123 3 6 0 0.210030 1.258629 0.702121 4 1 0 0.967448 1.860382 1.229698 5 6 0 -0.573789 0.381053 -1.412331 6 1 0 -1.565249 0.070780 -1.047561 7 1 0 -0.429959 0.275573 -2.496770 8 6 0 -0.573962 0.370767 1.414823 9 1 0 -0.429275 0.257278 2.498086 10 1 0 -1.563634 0.060492 1.046482 11 6 0 0.218389 -1.448571 -0.694405 12 1 0 -0.557244 -2.004375 -1.242260 13 1 0 1.152907 -1.278734 -1.248790 14 6 0 0.222927 -1.452549 0.688819 15 1 0 1.161917 -1.284465 1.235805 16 1 0 -0.548320 -2.013788 1.237249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101850 0.000000 3 C 1.396971 2.151669 0.000000 4 H 2.152209 2.445843 1.101874 0.000000 5 C 1.381715 2.151882 2.419798 3.397668 0.000000 6 H 2.168719 3.113436 2.761157 3.847485 1.101054 7 H 2.152424 2.475785 3.407182 4.283799 1.099009 8 C 2.421476 3.397797 1.382349 2.151550 2.827173 9 H 3.408277 4.282659 2.153348 2.475800 3.915044 10 H 2.762251 3.848786 2.167949 3.111197 2.669890 11 C 2.710906 3.433712 3.046192 3.900312 2.119077 12 H 3.400438 4.157432 3.875116 4.834419 2.391539 13 H 2.765661 3.143042 3.336657 4.003917 2.400650 14 C 3.047162 3.894413 2.711242 3.438368 2.900291 15 H 3.334009 3.991094 2.767352 3.150860 3.577604 16 H 3.878689 4.831987 3.401495 4.160144 3.571580 6 7 8 9 10 6 H 0.000000 7 H 1.852304 0.000000 8 C 2.671325 3.915400 0.000000 9 H 3.727845 4.994890 1.098760 0.000000 10 H 2.094069 3.726408 1.100635 1.852741 0.000000 11 C 2.369496 2.577120 2.895971 3.677144 2.912655 12 H 2.315221 2.605409 3.563940 4.372830 3.242659 13 H 3.041391 2.545347 3.577396 4.347610 3.800183 14 C 2.921150 3.682478 2.118158 2.573388 2.368336 15 H 3.806295 4.347402 2.405226 2.549945 3.045222 16 H 3.255752 4.381561 2.391294 2.600312 2.317302 11 12 13 14 15 11 C 0.000000 12 H 1.100304 0.000000 13 H 1.099778 1.857744 0.000000 14 C 1.383237 2.154587 2.156247 0.000000 15 H 2.154736 3.100740 2.484617 1.099613 0.000000 16 H 2.153741 2.479543 3.100785 1.100266 1.859254 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 -1.261476 -0.687240 -0.288088 2 1 0 -1.849157 -1.204513 -1.063415 3 6 0 -1.249000 0.709673 -0.285351 4 1 0 -1.835028 1.241264 -1.052233 5 6 0 -0.397629 -1.410510 0.511776 6 1 0 -0.101211 -1.048000 1.508291 7 1 0 -0.296669 -2.495551 0.369245 8 6 0 -0.369514 1.416522 0.513245 9 1 0 -0.246859 2.499090 0.370854 10 1 0 -0.077689 1.045936 1.507680 11 6 0 1.449116 -0.703914 -0.250289 12 1 0 1.988778 -1.255498 0.534051 13 1 0 1.290991 -1.256938 -1.187664 14 6 0 1.461892 0.679258 -0.254209 15 1 0 1.312539 1.227573 -1.195588 16 1 0 2.013974 1.223905 0.526272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781351 3.8583874 2.4550645 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 142.2050794113 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.000985 0.000133 0.012784 Ang= -1.47 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111659866468 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -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 0.000211486 -0.000086183 0.000225532 2 1 -0.000191920 0.000190729 -0.000045544 3 6 -0.000022747 0.000132207 0.000620445 4 1 0.000104969 -0.000094521 -0.000059722 5 6 -0.000255302 -0.000560112 -0.000456488 6 1 0.000191762 0.000169034 0.000005389 7 1 0.000009364 -0.000098868 0.000037898 8 6 0.000397938 -0.000331555 -0.000305890 9 1 -0.000078764 0.000129865 0.000100557 10 1 -0.000098652 0.000003373 0.000023821 11 6 -0.000058177 0.000136583 -0.000403182 12 1 0.000005264 0.000007730 -0.000013961 13 1 -0.000018945 -0.000009854 0.000211181 14 6 -0.000171154 0.000292047 -0.000204731 15 1 -0.000110884 0.000050529 0.000074229 16 1 0.000085763 0.000068997 0.000190465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620445 RMS 0.000210617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455238 RMS 0.000112918 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 13 14 15 16 19 20 21 22 24 25 26 27 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11526 0.00173 0.00938 0.01135 0.01287 Eigenvalues --- 0.01595 0.01747 0.02155 0.02835 0.03130 Eigenvalues --- 0.03423 0.03701 0.03766 0.04733 0.04853 Eigenvalues --- 0.05252 0.05505 0.05770 0.05816 0.06600 Eigenvalues --- 0.06859 0.08469 0.08998 0.10414 0.10697 Eigenvalues --- 0.10751 0.13426 0.15529 0.37945 0.38513 Eigenvalues --- 0.38538 0.38604 0.38733 0.40362 0.40523 Eigenvalues --- 0.41404 0.41923 0.42311 0.45460 0.56604 Eigenvalues --- 0.58018 0.64580 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D15 1 -0.59739 -0.57245 0.18718 0.17069 -0.16509 D43 D12 D39 A11 A18 1 0.16489 -0.16030 -0.15464 0.13480 0.12454 RFO step: Lambda0=1.206641851D-06 Lambda=-1.16756322D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00317147 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08218 R2 2.63989 0.00031 0.00000 0.00099 0.00099 2.64088 R3 2.61106 0.00046 0.00000 0.00027 0.00027 2.61134 R4 2.08224 -0.00001 0.00000 -0.00006 -0.00006 2.08218 R5 2.61226 -0.00018 0.00000 -0.00096 -0.00096 2.61130 R6 2.08069 -0.00022 0.00000 -0.00055 -0.00055 2.08014 R7 2.07683 -0.00003 0.00000 -0.00023 -0.00023 2.07659 R8 4.00447 -0.00028 0.00000 0.00037 0.00037 4.00484 R9 2.07636 0.00008 0.00000 0.00024 0.00024 2.07660 R10 2.07990 0.00008 0.00000 0.00025 0.00025 2.08015 R11 4.00274 -0.00029 0.00000 0.00219 0.00219 4.00493 R12 2.07927 0.00000 0.00000 -0.00016 -0.00016 2.07911 R13 2.07828 -0.00012 0.00000 -0.00028 -0.00028 2.07800 R14 2.61394 0.00013 0.00000 -0.00064 -0.00064 2.61330 R15 2.07797 -0.00005 0.00000 0.00004 0.00004 2.07801 R16 2.07920 0.00000 0.00000 -0.00010 -0.00010 2.07911 A1 2.06642 -0.00006 0.00000 -0.00010 -0.00010 2.06632 A2 2.08870 -0.00012 0.00000 -0.00052 -0.00052 2.08817 A3 2.11381 0.00019 0.00000 0.00130 0.00130 2.11511 A4 2.06725 -0.00001 0.00000 -0.00092 -0.00092 2.06633 A5 2.11546 -0.00011 0.00000 -0.00039 -0.00040 2.11507 A6 2.08720 0.00011 0.00000 0.00102 0.00102 2.08822 A7 2.11753 -0.00010 0.00000 -0.00136 -0.00136 2.11617 A8 2.09343 0.00010 0.00000 0.00095 0.00095 2.09438 A9 1.73364 -0.00012 0.00000 0.00015 0.00014 1.73378 A10 2.00171 0.00002 0.00000 0.00095 0.00095 2.00266 A11 1.55187 0.00004 0.00000 -0.00084 -0.00084 1.55103 A12 1.77472 0.00003 0.00000 -0.00082 -0.00082 1.77389 A13 2.09435 -0.00007 0.00000 0.00005 0.00005 2.09440 A14 2.11588 0.00005 0.00000 0.00028 0.00028 2.11616 A15 1.73432 -0.00004 0.00000 -0.00058 -0.00058 1.73374 A16 2.00339 -0.00002 0.00000 -0.00075 -0.00075 2.00264 A17 1.77161 0.00016 0.00000 0.00233 0.00233 1.77394 A18 1.55171 -0.00001 0.00000 -0.00067 -0.00067 1.55104 A19 1.57472 -0.00002 0.00000 -0.00090 -0.00090 1.57383 A20 1.58434 0.00013 0.00000 0.00146 0.00146 1.58580 A21 1.92037 -0.00009 0.00000 -0.00155 -0.00156 1.91882 A22 2.01088 0.00005 0.00000 0.00112 0.00112 2.01200 A23 2.09297 0.00007 0.00000 0.00126 0.00126 2.09424 A24 2.09640 -0.00013 0.00000 -0.00184 -0.00184 2.09457 A25 1.91669 0.00027 0.00000 0.00221 0.00220 1.91889 A26 1.58998 -0.00021 0.00000 -0.00427 -0.00426 1.58572 A27 1.57533 -0.00013 0.00000 -0.00151 -0.00151 1.57381 A28 2.09415 0.00003 0.00000 0.00041 0.00042 2.09457 A29 2.09164 0.00008 0.00000 0.00263 0.00263 2.09428 A30 2.01374 -0.00009 0.00000 -0.00177 -0.00177 2.01196 D1 0.01033 -0.00014 0.00000 -0.01026 -0.01026 0.00007 D2 -2.95617 -0.00010 0.00000 -0.00845 -0.00845 -2.96462 D3 2.97067 -0.00010 0.00000 -0.00599 -0.00599 2.96468 D4 0.00418 -0.00006 0.00000 -0.00418 -0.00418 0.00000 D5 -2.72134 0.00006 0.00000 0.00471 0.00471 -2.71663 D6 0.00475 0.00011 0.00000 0.00646 0.00646 0.01120 D7 1.91342 0.00010 0.00000 0.00591 0.00591 1.91933 D8 0.60378 0.00002 0.00000 0.00035 0.00035 0.60413 D9 -2.95332 0.00007 0.00000 0.00209 0.00209 -2.95123 D10 -1.04464 0.00006 0.00000 0.00155 0.00155 -1.04310 D11 2.94818 0.00005 0.00000 0.00305 0.00305 2.95123 D12 -0.60583 -0.00008 0.00000 0.00168 0.00168 -0.60415 D13 1.04247 -0.00010 0.00000 0.00059 0.00059 1.04306 D14 -0.01635 0.00010 0.00000 0.00508 0.00508 -0.01126 D15 2.71283 -0.00002 0.00000 0.00371 0.00371 2.71654 D16 -1.92205 -0.00004 0.00000 0.00262 0.00262 -1.91944 D17 3.03413 -0.00006 0.00000 0.00331 0.00331 3.03744 D18 -1.23807 -0.00001 0.00000 0.00443 0.00443 -1.23363 D19 0.90201 -0.00012 0.00000 0.00268 0.00268 0.90469 D20 0.91197 0.00004 0.00000 0.00483 0.00483 0.91680 D21 2.92295 0.00009 0.00000 0.00595 0.00595 2.92891 D22 -1.22016 -0.00001 0.00000 0.00421 0.00421 -1.21595 D23 -1.09525 0.00002 0.00000 0.00411 0.00411 -1.09114 D24 0.91573 0.00007 0.00000 0.00523 0.00523 0.92096 D25 3.05581 -0.00004 0.00000 0.00348 0.00348 3.05929 D26 -0.90856 -0.00002 0.00000 0.00379 0.00379 -0.90477 D27 1.23062 -0.00001 0.00000 0.00292 0.00292 1.23354 D28 -3.03864 -0.00011 0.00000 0.00106 0.00106 -3.03758 D29 -3.06255 0.00001 0.00000 0.00316 0.00316 -3.05939 D30 -0.92337 0.00002 0.00000 0.00230 0.00229 -0.92108 D31 1.09055 -0.00008 0.00000 0.00043 0.00044 1.09099 D32 1.21196 0.00002 0.00000 0.00390 0.00391 1.21586 D33 -2.93205 0.00003 0.00000 0.00304 0.00304 -2.92901 D34 -0.91813 -0.00007 0.00000 0.00118 0.00118 -0.91694 D35 0.00478 -0.00009 0.00000 -0.00475 -0.00475 0.00003 D36 -1.79963 -0.00003 0.00000 -0.00108 -0.00108 -1.80071 D37 1.78950 -0.00004 0.00000 -0.00387 -0.00387 1.78563 D38 -1.78230 -0.00005 0.00000 -0.00321 -0.00321 -1.78551 D39 2.69647 0.00002 0.00000 0.00046 0.00046 2.69694 D40 0.00242 0.00001 0.00000 -0.00234 -0.00234 0.00009 D41 1.80572 -0.00005 0.00000 -0.00489 -0.00489 1.80082 D42 0.00130 0.00002 0.00000 -0.00122 -0.00122 0.00008 D43 -2.69275 0.00000 0.00000 -0.00402 -0.00402 -2.69677 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.011179 0.001800 NO RMS Displacement 0.003171 0.001200 NO Predicted change in Energy=-5.234503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210921 1.261957 -0.694764 2 1 0 0.971757 1.863773 -1.217259 3 6 0 0.211565 1.257830 0.702723 4 1 0 0.972842 1.856601 1.228067 5 6 0 -0.574219 0.380009 -1.412580 6 1 0 -1.564379 0.068580 -1.046150 7 1 0 -0.430841 0.274041 -2.496907 8 6 0 -0.572932 0.371650 1.415980 9 1 0 -0.428605 0.259233 2.499532 10 1 0 -1.563434 0.062425 1.048588 11 6 0 0.219934 -1.449348 -0.695587 12 1 0 -0.553333 -2.004943 -1.246814 13 1 0 1.156530 -1.277407 -1.245509 14 6 0 0.220591 -1.453416 0.687307 15 1 0 1.157697 -1.284633 1.237345 16 1 0 -0.552085 -2.012301 1.236027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397493 2.152067 0.000000 4 H 2.152069 2.445337 1.101842 0.000000 5 C 1.381860 2.151685 2.421267 3.398049 0.000000 6 H 2.167790 3.111910 2.761676 3.847931 1.100761 7 H 2.153034 2.476293 3.408542 4.283719 1.098887 8 C 2.421221 3.398006 1.381841 2.151699 2.828572 9 H 3.408515 4.283702 2.153029 2.476341 3.916683 10 H 2.761610 3.847871 2.167772 3.111909 2.671470 11 C 2.711319 3.437171 3.046991 3.898283 2.119270 12 H 3.400217 4.158573 3.877041 4.833815 2.390797 13 H 2.765116 3.146736 3.334066 3.996789 2.402173 14 C 3.046878 3.898123 2.711305 3.437225 2.898741 15 H 3.333848 3.996513 2.764979 3.146683 3.576684 16 H 3.876970 4.833700 3.400196 4.158590 3.569139 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 2.671498 3.916682 0.000000 9 H 3.728028 4.996461 1.098887 0.000000 10 H 2.094748 3.728013 1.100769 1.852513 0.000000 11 C 2.368707 2.576495 2.898858 3.680847 2.916848 12 H 2.315594 2.602211 3.569180 4.379173 3.250105 13 H 3.042166 2.548085 3.576863 4.347326 3.802136 14 C 2.916756 3.680719 2.119318 2.576583 2.368764 15 H 3.802003 4.347131 2.402136 2.548135 3.042161 16 H 3.250098 4.379138 2.390824 2.602222 2.315696 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099632 1.858209 0.000000 14 C 1.382900 2.154986 2.154701 0.000000 15 H 2.154705 3.101211 2.482864 1.099634 0.000000 16 H 2.155008 2.482852 3.101202 1.100215 1.858186 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 -1.254736 -0.699305 -0.286641 2 1 0 -1.842441 -1.223514 -1.057266 3 6 0 -1.255410 0.698188 -0.286650 4 1 0 -1.843671 1.221822 -1.057242 5 6 0 -0.383059 -1.414450 0.512286 6 1 0 -0.088850 -1.047410 1.507473 7 1 0 -0.271067 -2.498340 0.370189 8 6 0 -0.384416 1.414122 0.512282 9 1 0 -0.273424 2.498120 0.370222 10 1 0 -0.089892 1.047338 1.507478 11 6 0 1.456350 -0.690810 -0.252063 12 1 0 2.001336 -1.240482 0.529813 13 1 0 1.301382 -1.240887 -1.191525 14 6 0 1.455668 0.692090 -0.252092 15 1 0 1.300079 1.241977 -1.191566 16 1 0 2.000167 1.242370 0.529692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763177 3.8583460 2.4541072 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 142.1993432992 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: "L:\GaussView\Diels Alder\dielsalderTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000074 -0.000008 -0.004819 Ang= 0.55 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654645768 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -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 -0.000003888 -0.000007444 -0.000007262 2 1 -0.000000109 0.000002344 -0.000000046 3 6 -0.000001033 0.000002783 -0.000011079 4 1 0.000000967 -0.000001406 0.000000703 5 6 0.000006473 0.000019995 0.000006685 6 1 -0.000002462 0.000001412 0.000001384 7 1 -0.000001058 0.000001381 0.000000245 8 6 -0.000011523 0.000008975 0.000006196 9 1 0.000000521 -0.000000273 -0.000000965 10 1 0.000002856 -0.000001352 -0.000000573 11 6 -0.000000247 -0.000012199 0.000010793 12 1 0.000001002 -0.000002240 -0.000001044 13 1 0.000001190 0.000003113 -0.000001631 14 6 0.000007769 -0.000015455 -0.000001099 15 1 0.000002682 0.000000324 -0.000000550 16 1 -0.000003141 0.000000039 -0.000001759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019995 RMS 0.000005834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015850 RMS 0.000003295 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 13 14 15 16 19 20 21 22 24 25 26 27 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11581 0.00165 0.00936 0.01124 0.01271 Eigenvalues --- 0.01599 0.01739 0.02157 0.02861 0.03134 Eigenvalues --- 0.03434 0.03690 0.03756 0.04751 0.04851 Eigenvalues --- 0.05250 0.05489 0.05773 0.05805 0.06610 Eigenvalues --- 0.06895 0.08460 0.09031 0.10423 0.10714 Eigenvalues --- 0.10765 0.13438 0.15541 0.38086 0.38513 Eigenvalues --- 0.38538 0.38604 0.38739 0.40374 0.40538 Eigenvalues --- 0.41409 0.41927 0.42311 0.45609 0.56674 Eigenvalues --- 0.58173 0.64702 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D5 D15 1 -0.59496 -0.57061 0.19055 0.17384 -0.16512 D43 D39 D12 A11 A18 1 0.16459 -0.15866 -0.15784 0.13648 0.12307 RFO step: Lambda0=2.548818441D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005768 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 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64088 -0.00001 0.00000 -0.00002 -0.00002 2.64086 R3 2.61134 -0.00001 0.00000 0.00000 0.00000 2.61133 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61130 0.00001 0.00000 0.00003 0.00003 2.61133 R6 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R7 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R8 4.00484 0.00002 0.00000 0.00001 0.00001 4.00485 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R11 4.00493 0.00001 0.00000 -0.00007 -0.00007 4.00486 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R14 2.61330 0.00000 0.00000 0.00000 0.00000 2.61331 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06632 0.00000 0.00000 0.00003 0.00003 2.06635 A2 2.08817 0.00000 0.00000 0.00003 0.00003 2.08821 A3 2.11511 0.00000 0.00000 -0.00005 -0.00005 2.11506 A4 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A5 2.11507 0.00000 0.00000 0.00001 0.00001 2.11507 A6 2.08822 0.00000 0.00000 -0.00003 -0.00003 2.08820 A7 2.11617 0.00000 0.00000 -0.00002 -0.00002 2.11615 A8 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A9 1.73378 0.00000 0.00000 0.00001 0.00001 1.73380 A10 2.00266 0.00000 0.00000 -0.00003 -0.00003 2.00263 A11 1.55103 0.00000 0.00000 0.00005 0.00005 1.55108 A12 1.77389 0.00000 0.00000 0.00004 0.00004 1.77393 A13 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09438 A14 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11614 A15 1.73374 0.00000 0.00000 0.00004 0.00004 1.73378 A16 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A17 1.77394 0.00000 0.00000 -0.00003 -0.00003 1.77391 A18 1.55104 0.00000 0.00000 0.00003 0.00003 1.55107 A19 1.57383 0.00000 0.00000 0.00006 0.00006 1.57388 A20 1.58580 0.00000 0.00000 -0.00005 -0.00005 1.58576 A21 1.91882 0.00000 0.00000 0.00003 0.00003 1.91884 A22 2.01200 0.00000 0.00000 -0.00002 -0.00002 2.01199 A23 2.09424 0.00000 0.00000 0.00002 0.00002 2.09425 A24 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A25 1.91889 -0.00001 0.00000 -0.00005 -0.00005 1.91885 A26 1.58572 0.00000 0.00000 0.00006 0.00006 1.58578 A27 1.57381 0.00000 0.00000 0.00005 0.00005 1.57386 A28 2.09457 0.00000 0.00000 -0.00003 -0.00003 2.09454 A29 2.09428 0.00000 0.00000 -0.00004 -0.00004 2.09424 A30 2.01196 0.00000 0.00000 0.00005 0.00005 2.01201 D1 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D2 -2.96462 0.00000 0.00000 -0.00011 -0.00011 -2.96473 D3 2.96468 0.00000 0.00000 -0.00003 -0.00003 2.96465 D4 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D5 -2.71663 0.00000 0.00000 0.00017 0.00017 -2.71645 D6 0.01120 0.00000 0.00000 0.00006 0.00006 0.01126 D7 1.91933 0.00000 0.00000 0.00011 0.00011 1.91945 D8 0.60413 0.00000 0.00000 0.00010 0.00010 0.60423 D9 -2.95123 0.00000 0.00000 -0.00002 -0.00002 -2.95125 D10 -1.04310 0.00000 0.00000 0.00004 0.00004 -1.04306 D11 2.95123 0.00000 0.00000 0.00003 0.00003 2.95126 D12 -0.60415 0.00000 0.00000 -0.00001 -0.00001 -0.60416 D13 1.04306 0.00000 0.00000 0.00005 0.00005 1.04311 D14 -0.01126 0.00000 0.00000 0.00002 0.00002 -0.01125 D15 2.71654 0.00000 0.00000 -0.00002 -0.00002 2.71652 D16 -1.91944 0.00000 0.00000 0.00003 0.00003 -1.91940 D17 3.03744 0.00000 0.00000 0.00011 0.00011 3.03755 D18 -1.23363 0.00000 0.00000 0.00009 0.00009 -1.23354 D19 0.90469 0.00000 0.00000 0.00006 0.00006 0.90475 D20 0.91680 0.00000 0.00000 0.00012 0.00012 0.91691 D21 2.92891 0.00000 0.00000 0.00010 0.00010 2.92901 D22 -1.21595 0.00000 0.00000 0.00007 0.00007 -1.21589 D23 -1.09114 0.00000 0.00000 0.00013 0.00013 -1.09102 D24 0.92096 0.00000 0.00000 0.00011 0.00011 0.92108 D25 3.05929 0.00000 0.00000 0.00008 0.00008 3.05937 D26 -0.90477 0.00000 0.00000 0.00003 0.00003 -0.90474 D27 1.23354 0.00000 0.00000 0.00001 0.00001 1.23355 D28 -3.03758 0.00000 0.00000 0.00006 0.00006 -3.03752 D29 -3.05939 0.00000 0.00000 0.00004 0.00004 -3.05935 D30 -0.92108 0.00000 0.00000 0.00002 0.00002 -0.92106 D31 1.09099 0.00000 0.00000 0.00007 0.00007 1.09106 D32 1.21586 0.00000 0.00000 0.00002 0.00002 1.21588 D33 -2.92901 0.00000 0.00000 0.00000 0.00000 -2.92901 D34 -0.91694 0.00000 0.00000 0.00005 0.00005 -0.91689 D35 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D36 -1.80071 0.00000 0.00000 -0.00007 -0.00007 -1.80078 D37 1.78563 0.00000 0.00000 -0.00003 -0.00003 1.78560 D38 -1.78551 0.00000 0.00000 -0.00014 -0.00014 -1.78565 D39 2.69694 0.00000 0.00000 -0.00017 -0.00017 2.69677 D40 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D41 1.80082 0.00000 0.00000 -0.00009 -0.00009 1.80073 D42 0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D43 -2.69677 0.00000 0.00000 -0.00008 -0.00008 -2.69684 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000187 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.558155D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3818 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3916 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6436 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1869 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3918 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1844 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6465 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.2476 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.9991 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3385 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7437 -DE/DX = 0.0 ! ! A11 A(6,5,11) 88.8676 -DE/DX = 0.0 ! ! A12 A(7,5,11) 101.6366 -DE/DX = 0.0 ! ! A13 A(3,8,9) 120.0002 -DE/DX = 0.0 ! ! A14 A(3,8,10) 121.2469 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.3362 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7428 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.6395 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.8683 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1735 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8598 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.9401 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2793 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9909 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0099 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9446 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.855 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.1727 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.01 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9932 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.277 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0037 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.86 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8635 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -155.6513 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.6419 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 109.9698 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 34.6139 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -169.0929 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -59.765 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 169.0932 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -34.6152 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 59.7629 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -0.6454 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 155.6462 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -109.9756 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 174.0326 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -70.6821 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 51.835 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 52.5287 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 167.814 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -69.6689 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -62.5179 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 52.7674 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 175.2844 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) -51.8394 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 70.6768 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -174.0403 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.2901 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.774 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.509 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.6638 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.82 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.5371 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0019 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.1729 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.309 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.3021 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5231 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.005 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.1796 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0048 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210921 1.261957 -0.694764 2 1 0 0.971757 1.863773 -1.217259 3 6 0 0.211565 1.257830 0.702723 4 1 0 0.972842 1.856601 1.228067 5 6 0 -0.574219 0.380009 -1.412580 6 1 0 -1.564379 0.068580 -1.046150 7 1 0 -0.430841 0.274041 -2.496907 8 6 0 -0.572932 0.371650 1.415980 9 1 0 -0.428605 0.259233 2.499532 10 1 0 -1.563434 0.062425 1.048588 11 6 0 0.219934 -1.449348 -0.695587 12 1 0 -0.553333 -2.004943 -1.246814 13 1 0 1.156530 -1.277407 -1.245509 14 6 0 0.220591 -1.453416 0.687307 15 1 0 1.157697 -1.284633 1.237345 16 1 0 -0.552085 -2.012301 1.236027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397493 2.152067 0.000000 4 H 2.152069 2.445337 1.101842 0.000000 5 C 1.381860 2.151685 2.421267 3.398049 0.000000 6 H 2.167790 3.111910 2.761676 3.847931 1.100761 7 H 2.153034 2.476293 3.408542 4.283719 1.098887 8 C 2.421221 3.398006 1.381841 2.151699 2.828572 9 H 3.408515 4.283702 2.153029 2.476341 3.916683 10 H 2.761610 3.847871 2.167772 3.111909 2.671470 11 C 2.711319 3.437171 3.046991 3.898283 2.119270 12 H 3.400217 4.158573 3.877041 4.833815 2.390797 13 H 2.765116 3.146736 3.334066 3.996789 2.402173 14 C 3.046878 3.898123 2.711305 3.437225 2.898741 15 H 3.333848 3.996513 2.764979 3.146683 3.576684 16 H 3.876970 4.833700 3.400196 4.158590 3.569139 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 2.671498 3.916682 0.000000 9 H 3.728028 4.996461 1.098887 0.000000 10 H 2.094748 3.728013 1.100769 1.852513 0.000000 11 C 2.368707 2.576495 2.898858 3.680847 2.916848 12 H 2.315594 2.602211 3.569180 4.379173 3.250105 13 H 3.042166 2.548085 3.576863 4.347326 3.802136 14 C 2.916756 3.680719 2.119318 2.576583 2.368764 15 H 3.802003 4.347131 2.402136 2.548135 3.042161 16 H 3.250098 4.379138 2.390824 2.602222 2.315696 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099632 1.858209 0.000000 14 C 1.382900 2.154986 2.154701 0.000000 15 H 2.154705 3.101211 2.482864 1.099634 0.000000 16 H 2.155008 2.482852 3.101202 1.100215 1.858186 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 -1.254736 -0.699305 -0.286641 2 1 0 -1.842441 -1.223514 -1.057266 3 6 0 -1.255410 0.698188 -0.286650 4 1 0 -1.843671 1.221822 -1.057242 5 6 0 -0.383059 -1.414450 0.512286 6 1 0 -0.088850 -1.047410 1.507473 7 1 0 -0.271067 -2.498340 0.370189 8 6 0 -0.384416 1.414122 0.512282 9 1 0 -0.273424 2.498120 0.370222 10 1 0 -0.089892 1.047338 1.507478 11 6 0 1.456350 -0.690810 -0.252063 12 1 0 2.001336 -1.240482 0.529813 13 1 0 1.301382 -1.240887 -1.191525 14 6 0 1.455668 0.692090 -0.252092 15 1 0 1.300079 1.241977 -1.191566 16 1 0 2.000167 1.242370 0.529692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763177 3.8583460 2.4541072 ********************************************************************** 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 -1.10553 -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 0.03378 0.10686 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 4.165129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165113 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890070 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890069 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212141 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 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 H 0.000000 0.000000 0.000000 0.000000 3 C 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 0.891992 0.000000 0.000000 0.000000 14 C 0.000000 4.212148 0.000000 0.000000 15 H 0.000000 0.000000 0.891997 0.000000 16 H 0.000000 0.000000 0.000000 0.895376 Mulliken charges: 1 1 C -0.165129 2 H 0.121456 3 C -0.165113 4 H 0.121462 5 C -0.169133 6 H 0.109930 7 H 0.102387 8 C -0.169142 9 H 0.102387 10 H 0.109931 11 C -0.212141 12 H 0.104621 13 H 0.108008 14 C -0.212148 15 H 0.108003 16 H 0.104624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043673 3 C -0.043652 5 C 0.043183 8 C 0.043175 11 C 0.000488 14 C 0.000478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0002 Z= 0.1266 Tot= 0.5605 N-N= 1.421993432992D+02 E-N=-2.403663408684D+02 KE=-2.140087015155D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RAM1|ZDO|C6H10|STM13|14-Oct-2015|0| |# opt=(calcfc,ts,noeigen) am1 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,0.2109212774,1.2619565671,-0.6947636592 |H,0.9717570459,1.8637727762,-1.2172592558|C,0.2115645977,1.2578302784 ,0.7027234822|H,0.9728420559,1.8566012887,1.2280665211|C,-0.574219499, 0.380009222,-1.4125796241|H,-1.5643791683,0.0685795876,-1.0461500979|H ,-0.4308409153,0.2740405988,-2.4969067108|C,-0.5729315045,0.3716496192 ,1.4159797175|H,-0.4286054274,0.2592328316,2.4995318006|H,-1.563433956 5,0.0624250772,1.0485882654|C,0.2199343051,-1.4493475358,-0.6955866484 |H,-0.5533325277,-2.0049425039,-1.2468139457|H,1.1565303673,-1.2774070 468,-1.2455085223|C,0.2205911845,-1.4534162574,0.6873071658|H,1.157696 5372,-1.2846333109,1.2373445696|H,-0.5520850123,-2.0123010436,1.236026 9447||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116546|RMSD=5.030e-009| RMSF=5.834e-006|Dipole=-0.0463499,-0.2155749,-0.0006215|PG=C01 [X(C6H1 0)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 16:00:38 2015.