Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2017 ****************************************** %chk=H:\Exercise 1 TS comp\Diels-Alder TS10.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=3900000,71=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=3900000,71=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 0.08795 1.08777 -0.15706 H -0.13831 0.69485 0.8526 C 1.31585 0.35657 -0.71785 H 1.37434 0.51917 -1.81183 H 1.2007 -0.7327 -0.56673 C 3.1862 1.04304 0.21517 H 4.04688 0.52941 -0.24994 H 3.18882 0.74062 1.28051 C 3.37217 2.56914 0.1239 H 4.24387 2.79891 -0.51831 H 3.62378 2.96515 1.12571 C 0.26909 2.61376 -0.07041 H 0.24151 2.92551 0.99118 C 1.57453 3.09969 -0.70947 H 1.52011 2.96561 -1.80744 H 1.68976 4.18699 -0.53988 Add virtual bond connecting atoms C3 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C9 Dist= 3.88D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1068 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5352 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5391 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1075 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1057 calculate D2E/DX2 analytically ! ! R6 R(3,6) 2.2 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1049 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1074 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5401 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1068 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1062 calculate D2E/DX2 analytically ! ! R12 R(9,14) 2.0512 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1068 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5325 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1075 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1065 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1261 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 108.9466 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 113.4939 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 109.4592 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.6327 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 112.1133 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 106.5666 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 109.1592 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 109.7526 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 109.7946 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 108.952 calculate D2E/DX2 analytically ! ! A12 A(3,6,9) 112.7506 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 106.0306 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 109.9756 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 109.1068 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 109.5844 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 109.1791 calculate D2E/DX2 analytically ! ! A18 A(6,9,14) 100.0528 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 105.7836 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 113.6261 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 118.3379 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 109.2888 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 113.0251 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 109.3836 calculate D2E/DX2 analytically ! ! A25 A(9,14,12) 119.6751 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 114.4911 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 95.7757 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 109.4615 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 109.6559 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.0243 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 163.6553 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 47.0971 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -75.0609 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) -74.6451 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) 168.7967 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,6) 46.6387 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) 6.2904 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 128.3503 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) -115.5093 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) 6.5506 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,7) -177.2375 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,8) 67.0468 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,9) -54.2378 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,7) -55.7814 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,8) -171.497 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,9) 67.2183 calculate D2E/DX2 analytically ! ! D17 D(5,3,6,7) 60.6728 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,8) -55.0429 calculate D2E/DX2 analytically ! ! D19 D(5,3,6,9) -176.3275 calculate D2E/DX2 analytically ! ! D20 D(3,6,9,10) -114.3785 calculate D2E/DX2 analytically ! ! D21 D(3,6,9,11) 130.1907 calculate D2E/DX2 analytically ! ! D22 D(3,6,9,14) 5.2965 calculate D2E/DX2 analytically ! ! D23 D(7,6,9,10) 8.5202 calculate D2E/DX2 analytically ! ! D24 D(7,6,9,11) -106.9107 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,14) 128.1951 calculate D2E/DX2 analytically ! ! D26 D(8,6,9,10) 124.4249 calculate D2E/DX2 analytically ! ! D27 D(8,6,9,11) 8.994 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,14) -115.9001 calculate D2E/DX2 analytically ! ! D29 D(6,9,14,12) 51.8745 calculate D2E/DX2 analytically ! ! D30 D(6,9,14,15) -81.0435 calculate D2E/DX2 analytically ! ! D31 D(6,9,14,16) 168.4103 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,12) 168.5613 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,15) 35.6433 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,16) -74.9029 calculate D2E/DX2 analytically ! ! D35 D(11,9,14,12) -66.4637 calculate D2E/DX2 analytically ! ! D36 D(11,9,14,15) 160.6183 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,16) 50.0721 calculate D2E/DX2 analytically ! ! D38 D(1,12,14,9) -66.0912 calculate D2E/DX2 analytically ! ! D39 D(1,12,14,15) 68.9319 calculate D2E/DX2 analytically ! ! D40 D(1,12,14,16) -175.1489 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,9) 55.9155 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -169.0614 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -53.1422 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 0.087953 1.087772 -0.157058 2 1 0 -0.138308 0.694845 0.852595 3 6 0 1.315847 0.356572 -0.717855 4 1 0 1.374343 0.519173 -1.811829 5 1 0 1.200704 -0.732704 -0.566731 6 6 0 3.186200 1.043044 0.215169 7 1 0 4.046876 0.529411 -0.249941 8 1 0 3.188815 0.740618 1.280511 9 6 0 3.372168 2.569136 0.123897 10 1 0 4.243865 2.798912 -0.518314 11 1 0 3.623783 2.965147 1.125709 12 6 0 0.269090 2.613760 -0.070415 13 1 0 0.241507 2.925509 0.991181 14 6 0 1.574533 3.099686 -0.709475 15 1 0 1.520111 2.965614 -1.807441 16 1 0 1.689759 4.186991 -0.539880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106790 0.000000 3 C 1.535210 2.166866 0.000000 4 H 2.171721 3.068897 1.107538 0.000000 5 H 2.172597 2.417713 1.105721 1.774152 0.000000 6 C 3.120848 3.402927 2.200000 2.768752 2.776121 7 H 3.999184 4.331135 2.776210 3.095486 3.129535 8 H 3.435472 3.354841 2.765677 3.592202 3.087971 9 C 3.613786 4.045666 3.135673 3.455530 4.011779 10 H 4.508893 5.050736 3.818132 3.886457 4.662134 11 H 4.203823 4.402522 3.940807 4.435302 4.733896 12 C 1.539142 2.167984 2.570949 2.939626 3.508996 13 H 2.172397 2.267008 3.267177 3.864018 4.090192 14 C 2.561812 3.340232 2.755297 2.813238 3.853224 15 H 2.881168 3.870728 2.834788 2.450784 3.913942 16 H 3.509629 4.180419 3.852739 3.894898 4.944016 6 7 8 9 10 6 C 0.000000 7 H 1.104948 0.000000 8 H 1.107439 1.767247 0.000000 9 C 1.540088 2.180703 2.171371 0.000000 10 H 2.177091 2.293788 2.930098 1.106837 0.000000 11 H 2.171415 2.829175 2.271935 1.106238 1.764921 12 C 3.325393 4.318381 3.722695 3.109477 4.004215 13 H 3.580097 4.665031 3.680229 3.268062 4.279425 14 C 2.771681 3.595826 3.482980 2.051216 2.693018 15 H 3.250089 3.839978 4.155794 2.705065 3.018025 16 H 3.562841 4.360959 4.175940 2.426635 2.907007 11 12 13 14 15 11 H 0.000000 12 C 3.578848 0.000000 13 H 3.385183 1.106768 0.000000 14 C 2.754166 1.532548 2.167839 0.000000 15 H 3.609544 2.169358 3.077129 1.107459 0.000000 16 H 2.829760 2.171118 2.456200 1.106468 1.768404 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 -1.739237 0.347713 -0.243046 2 1 0 -1.919632 0.708093 -1.273856 3 6 0 -0.764223 1.302512 0.460216 4 1 0 -0.804295 1.131265 1.553701 5 1 0 -1.082566 2.348125 0.292973 6 6 0 1.305051 1.034715 -0.237201 7 1 0 1.979660 1.703464 0.327234 8 1 0 1.372242 1.354677 -1.295280 9 6 0 1.789354 -0.422495 -0.119470 10 1 0 2.606791 -0.482835 0.624334 11 1 0 2.234775 -0.736334 -1.082210 12 6 0 -1.238439 -1.106462 -0.302505 13 1 0 -1.074428 -1.393755 -1.358676 14 6 0 0.053443 -1.328478 0.491506 15 1 0 -0.157926 -1.232655 1.574376 16 1 0 0.409690 -2.365071 0.340399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4050988 3.0584511 2.1076987 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 138.4825488356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.293571638674 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0144 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.40D-04 Max=8.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.42D-04 Max=9.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.01D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.10D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.90D-07 Max=7.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.88D-07 Max=2.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.78D-08 Max=2.55D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.90D-09 Max=3.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -0.97641 -0.92605 -0.87113 -0.77652 -0.73031 Alpha occ. eigenvalues -- -0.63904 -0.57515 -0.54993 -0.49853 -0.48450 Alpha occ. eigenvalues -- -0.47613 -0.44263 -0.43147 -0.42287 -0.41831 Alpha occ. eigenvalues -- -0.34700 -0.30860 Alpha virt. eigenvalues -- -0.01989 0.02545 0.07261 0.16262 0.16723 Alpha virt. eigenvalues -- 0.16891 0.18676 0.19989 0.20997 0.22019 Alpha virt. eigenvalues -- 0.22430 0.22571 0.22725 0.23193 0.23274 Alpha virt. eigenvalues -- 0.23492 0.24302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146721 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.244238 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866462 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879833 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.235779 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877341 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.880775 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268191 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871324 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869813 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169583 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.857295 0.000000 0.000000 0.000000 14 C 0.000000 4.217749 0.000000 0.000000 15 H 0.000000 0.000000 0.864350 0.000000 16 H 0.000000 0.000000 0.000000 0.885332 Mulliken charges: 1 1 C -0.146721 2 H 0.134785 3 C -0.244238 4 H 0.133538 5 H 0.120167 6 C -0.235779 7 H 0.122659 8 H 0.119225 9 C -0.268191 10 H 0.128676 11 H 0.130187 12 C -0.169583 13 H 0.142705 14 C -0.217749 15 H 0.135650 16 H 0.114668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011936 3 C 0.009467 6 C 0.006105 9 C -0.009328 12 C -0.026877 14 C 0.032569 APT charges: 1 1 C -0.146721 2 H 0.134785 3 C -0.244238 4 H 0.133538 5 H 0.120167 6 C -0.235779 7 H 0.122659 8 H 0.119225 9 C -0.268191 10 H 0.128676 11 H 0.130187 12 C -0.169583 13 H 0.142705 14 C -0.217749 15 H 0.135650 16 H 0.114668 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011936 3 C 0.009467 6 C 0.006105 9 C -0.009328 12 C -0.026877 14 C 0.032569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5938 Y= 0.5579 Z= -0.5470 Tot= 1.7750 N-N= 1.384825488356D+02 E-N=-2.362000161106D+02 KE=-2.042880232722D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.857 -0.626 60.834 -4.622 1.015 26.333 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.116524774 0.098649455 0.035363412 2 1 -0.025829163 -0.003353059 -0.019578349 3 6 -0.034452821 0.022873216 0.008306649 4 1 0.017774416 0.005121924 0.014395204 5 1 0.015441022 0.011822836 0.007174185 6 6 -0.018903881 0.030153765 -0.008556755 7 1 -0.023685647 -0.003975536 -0.009152998 8 1 -0.018822681 -0.004921733 -0.014783225 9 6 -0.053293541 -0.059116010 -0.022321566 10 1 -0.023113664 0.008131774 -0.005870800 11 1 -0.022888519 0.008823048 -0.012856061 12 6 0.090753221 -0.127819442 0.008581309 13 1 -0.027484329 0.011886880 -0.017226336 14 6 -0.014937018 0.020613295 0.021821629 15 1 0.018432140 -0.010561601 0.013180250 16 1 0.004485690 -0.008328812 0.001523454 ------------------------------------------------------------------- Cartesian Forces: Max 0.127819442 RMS 0.037331505 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114144077 RMS 0.024002617 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 --- -0.09592 -0.02335 0.00050 0.00486 0.00580 Eigenvalues --- 0.01292 0.01752 0.02266 0.02439 0.02578 Eigenvalues --- 0.02808 0.02896 0.03114 0.03239 0.03333 Eigenvalues --- 0.03771 0.04447 0.04626 0.05184 0.05420 Eigenvalues --- 0.06038 0.06429 0.06903 0.06959 0.07738 Eigenvalues --- 0.10022 0.11068 0.12039 0.18995 0.22084 Eigenvalues --- 0.22658 0.23747 0.23840 0.23849 0.24020 Eigenvalues --- 0.24149 0.25541 0.26115 0.26623 0.29733 Eigenvalues --- 0.32347 0.33825 Eigenvectors required to have negative eigenvalues: R6 R12 R2 R9 R14 1 0.68964 0.58520 -0.16584 -0.16139 -0.14942 R3 A27 D24 D26 D1 1 0.13842 -0.09796 -0.08081 0.07166 0.06379 RFO step: Lambda0=5.310507897D-02 Lambda=-1.48031071D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.03414828 RMS(Int)= 0.00129448 Iteration 2 RMS(Cart)= 0.00160359 RMS(Int)= 0.00059763 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00059763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09153 -0.01139 0.00000 -0.00024 -0.00024 2.09129 R2 2.90113 -0.06714 0.00000 -0.09706 -0.09680 2.80432 R3 2.90856 -0.11414 0.00000 -0.04940 -0.04891 2.85964 R4 2.09294 -0.01253 0.00000 -0.00953 -0.00953 2.08341 R5 2.08951 -0.01227 0.00000 -0.00833 -0.00833 2.08118 R6 4.15740 -0.08611 0.00000 0.20729 0.20683 4.36422 R7 2.08805 -0.01275 0.00000 -0.01100 -0.01100 2.07705 R8 2.09276 -0.01292 0.00000 -0.01072 -0.01072 2.08203 R9 2.91034 -0.04453 0.00000 -0.06437 -0.06481 2.84554 R10 2.09162 -0.01311 0.00000 -0.00519 -0.00519 2.08643 R11 2.09049 -0.01369 0.00000 -0.00601 -0.00601 2.08448 R12 3.87624 -0.09056 0.00000 -0.07524 -0.07504 3.80120 R13 2.09149 -0.01249 0.00000 -0.00264 -0.00264 2.08885 R14 2.89610 -0.06479 0.00000 -0.06285 -0.06273 2.83337 R15 2.09280 -0.01269 0.00000 -0.00572 -0.00572 2.08707 R16 2.09092 -0.00748 0.00000 -0.00083 -0.00083 2.09009 A1 1.90461 0.01072 0.00000 0.02621 0.02592 1.93053 A2 1.90148 0.00225 0.00000 -0.00277 -0.00361 1.89786 A3 1.98084 0.01769 0.00000 0.01926 0.01973 2.00057 A4 1.91042 0.01831 0.00000 0.04637 0.04440 1.95482 A5 1.91345 0.01593 0.00000 0.04095 0.03998 1.95343 A6 1.95675 -0.02527 0.00000 -0.05663 -0.05669 1.90006 A7 1.85994 0.00371 0.00000 0.01656 0.01490 1.87484 A8 1.90519 -0.00697 0.00000 -0.03567 -0.03501 1.87018 A9 1.91554 -0.00422 0.00000 -0.00796 -0.00723 1.90831 A10 1.91628 -0.00969 0.00000 -0.02722 -0.02638 1.88990 A11 1.90157 -0.01066 0.00000 -0.03235 -0.03197 1.86961 A12 1.96787 -0.00812 0.00000 -0.02606 -0.02672 1.94115 A13 1.85058 0.00465 0.00000 0.01926 0.01751 1.86809 A14 1.91944 0.01244 0.00000 0.03513 0.03458 1.95401 A15 1.90427 0.01209 0.00000 0.03384 0.03309 1.93736 A16 1.91261 0.00504 0.00000 0.01061 0.01134 1.92395 A17 1.90553 0.00402 0.00000 0.01347 0.01365 1.91919 A18 1.74625 0.01075 0.00000 0.02727 0.02721 1.77346 A19 1.84627 0.01000 0.00000 0.01659 0.01558 1.86185 A20 1.98315 -0.01388 0.00000 -0.03006 -0.03068 1.95247 A21 2.06539 -0.01431 0.00000 -0.03333 -0.03350 2.03188 A22 1.90745 0.00185 0.00000 0.00394 0.00364 1.91109 A23 1.97266 0.01315 0.00000 0.02685 0.02706 1.99972 A24 1.90910 0.01425 0.00000 0.01120 0.01051 1.91962 A25 2.08872 -0.02831 0.00000 -0.01658 -0.01617 2.07256 A26 1.99825 -0.01000 0.00000 -0.02020 -0.01999 1.97826 A27 1.67160 0.00714 0.00000 -0.00221 -0.00251 1.66909 A28 1.91046 0.02301 0.00000 0.02735 0.02674 1.93721 A29 1.91386 0.00960 0.00000 0.01148 0.01156 1.92541 A30 1.85047 0.00075 0.00000 -0.00021 -0.00043 1.85005 D1 2.85632 0.00146 0.00000 0.02118 0.02215 2.87848 D2 0.82200 -0.02268 0.00000 -0.04897 -0.05032 0.77168 D3 -1.31006 -0.01142 0.00000 -0.02934 -0.02976 -1.33982 D4 -1.30280 0.02409 0.00000 0.04964 0.05121 -1.25160 D5 2.94606 -0.00005 0.00000 -0.02051 -0.02126 2.92479 D6 0.81400 0.01121 0.00000 -0.00088 -0.00071 0.81329 D7 0.10979 0.00017 0.00000 -0.00797 -0.00818 0.10161 D8 2.24013 0.02869 0.00000 0.02745 0.02741 2.26754 D9 -2.01602 -0.02712 0.00000 -0.05251 -0.05289 -2.06891 D10 0.11433 0.00140 0.00000 -0.01709 -0.01731 0.09702 D11 -3.09338 -0.00350 0.00000 -0.00078 -0.00111 -3.09449 D12 1.17019 0.00232 0.00000 0.00950 0.00921 1.17940 D13 -0.94663 -0.00023 0.00000 0.00634 0.00615 -0.94048 D14 -0.97357 -0.00175 0.00000 -0.00392 -0.00347 -0.97704 D15 -2.99319 0.00406 0.00000 0.00636 0.00684 -2.98634 D16 1.17318 0.00151 0.00000 0.00320 0.00378 1.17696 D17 1.05894 -0.00368 0.00000 -0.00896 -0.00918 1.04976 D18 -0.96068 0.00213 0.00000 0.00132 0.00114 -0.95954 D19 -3.07750 -0.00042 0.00000 -0.00184 -0.00192 -3.07942 D20 -1.99628 0.00703 0.00000 0.01011 0.00982 -1.98646 D21 2.27226 -0.00999 0.00000 -0.02317 -0.02349 2.24877 D22 0.09244 -0.00121 0.00000 -0.00582 -0.00630 0.08614 D23 0.14871 -0.00207 0.00000 -0.01762 -0.01824 0.13046 D24 -1.86594 -0.01910 0.00000 -0.05091 -0.05155 -1.91750 D25 2.23743 -0.01031 0.00000 -0.03356 -0.03437 2.20306 D26 2.17162 0.01744 0.00000 0.04464 0.04528 2.21690 D27 0.15698 0.00041 0.00000 0.01136 0.01197 0.16895 D28 -2.02284 0.00920 0.00000 0.02871 0.02916 -1.99368 D29 0.90538 -0.00496 0.00000 -0.00006 -0.00048 0.90490 D30 -1.41448 0.00219 0.00000 -0.00123 -0.00171 -1.41619 D31 2.93931 0.00038 0.00000 0.00580 0.00547 2.94478 D32 2.94195 0.00135 0.00000 0.01555 0.01505 2.95700 D33 0.62209 0.00849 0.00000 0.01438 0.01382 0.63591 D34 -1.30730 0.00669 0.00000 0.02141 0.02100 -1.28631 D35 -1.16001 -0.01051 0.00000 -0.01964 -0.01940 -1.17941 D36 2.80332 -0.00336 0.00000 -0.02081 -0.02063 2.78269 D37 0.87392 -0.00516 0.00000 -0.01378 -0.01345 0.86047 D38 -1.15351 -0.00299 0.00000 -0.02470 -0.02535 -1.17886 D39 1.20309 -0.02231 0.00000 -0.04246 -0.04322 1.15987 D40 -3.05692 -0.00288 0.00000 -0.02066 -0.02108 -3.07801 D41 0.97591 0.01861 0.00000 0.00671 0.00663 0.98254 D42 -2.95068 -0.00071 0.00000 -0.01106 -0.01125 -2.96193 D43 -0.92751 0.01872 0.00000 0.01075 0.01089 -0.91661 Item Value Threshold Converged? Maximum Force 0.114144 0.000450 NO RMS Force 0.024003 0.000300 NO Maximum Displacement 0.119951 0.001800 NO RMS Displacement 0.034924 0.001200 NO Predicted change in Energy=-2.699130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114898 1.093380 -0.155113 2 1 0 -0.127692 0.706052 0.852774 3 6 0 1.252371 0.343345 -0.743170 4 1 0 1.345459 0.517662 -1.827809 5 1 0 1.151206 -0.742741 -0.591265 6 6 0 3.213234 1.072947 0.234710 7 1 0 4.052589 0.546872 -0.241536 8 1 0 3.188435 0.753417 1.288831 9 6 0 3.352287 2.568448 0.127218 10 1 0 4.204027 2.826780 -0.526096 11 1 0 3.572227 2.998436 1.118921 12 6 0 0.325959 2.589035 -0.063342 13 1 0 0.289347 2.902481 0.996025 14 6 0 1.591528 3.080395 -0.699706 15 1 0 1.564647 2.938881 -1.794703 16 1 0 1.706724 4.168099 -0.535619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106666 0.000000 3 C 1.483984 2.140833 0.000000 4 H 2.154912 3.064505 1.102495 0.000000 5 H 2.153022 2.412433 1.101314 1.776342 0.000000 6 C 3.122830 3.417367 2.309448 2.837413 2.868957 7 H 3.976374 4.324072 2.852065 3.137781 3.194282 8 H 3.412796 3.345009 2.836464 3.628441 3.150167 9 C 3.568785 4.013129 3.180928 3.472062 4.040415 10 H 4.456825 5.016230 3.863527 3.898448 4.697387 11 H 4.147954 4.360649 3.987307 4.449265 4.773100 12 C 1.513258 2.142590 2.522603 2.905738 3.472818 13 H 2.151371 2.240255 3.240585 3.844057 4.068161 14 C 2.534806 3.317139 2.758325 2.810830 3.849936 15 H 2.862848 3.854694 2.817808 2.431345 3.895322 16 H 3.483187 4.156740 3.857234 3.889211 4.942474 6 7 8 9 10 6 C 0.000000 7 H 1.099128 0.000000 8 H 1.101764 1.769589 0.000000 9 C 1.505794 2.170984 2.161141 0.000000 10 H 2.153237 2.302583 2.936703 1.104091 0.000000 11 H 2.149003 2.844601 2.283918 1.103058 1.770513 12 C 3.274708 4.253228 3.659458 3.032391 3.912810 13 H 3.532125 4.608952 3.620625 3.201250 4.200870 14 C 2.744615 3.561668 3.452422 2.011508 2.630516 15 H 3.212175 3.784691 4.113529 2.650784 2.930573 16 H 3.527456 4.324680 4.145376 2.388747 2.834740 11 12 13 14 15 11 H 0.000000 12 C 3.479025 0.000000 13 H 3.286581 1.105372 0.000000 14 C 2.690221 1.499353 2.145421 0.000000 15 H 3.538803 2.157395 3.068530 1.104430 0.000000 16 H 2.754218 2.150117 2.440631 1.106027 1.765349 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 -1.730543 0.242870 -0.260039 2 1 0 -1.935046 0.577000 -1.295048 3 6 0 -0.914935 1.250246 0.462586 4 1 0 -0.919166 1.080709 1.551960 5 1 0 -1.277313 2.275309 0.287028 6 6 0 1.277251 1.082508 -0.244332 7 1 0 1.880864 1.798436 0.331151 8 1 0 1.304762 1.409302 -1.296155 9 6 0 1.789027 -0.326622 -0.103434 10 1 0 2.587695 -0.368500 0.657745 11 1 0 2.239349 -0.660460 -1.053434 12 6 0 -1.124321 -1.142845 -0.307350 13 1 0 -0.941280 -1.429758 -1.359027 14 6 0 0.133467 -1.300884 0.493307 15 1 0 -0.069731 -1.197321 1.573933 16 1 0 0.550189 -2.316350 0.357410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4924300 3.0784638 2.1412724 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 139.1950617307 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 0.002332 0.005309 -0.029550 Ang= 3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.266625664100 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 1.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.105121445 0.079296644 0.033580461 2 1 -0.025122105 -0.003707104 -0.016671050 3 6 -0.041249663 0.015631691 0.000621798 4 1 0.018115653 0.005045040 0.012575569 5 1 0.015204836 0.009436759 0.006846308 6 6 -0.005321487 0.030792942 -0.001916045 7 1 -0.022541862 -0.004985149 -0.010311822 8 1 -0.018846356 -0.005506975 -0.013087117 9 6 -0.043201699 -0.055304476 -0.018768159 10 1 -0.020856970 0.008188781 -0.006375230 11 1 -0.021889387 0.009098152 -0.011247041 12 6 0.079359600 -0.107075202 0.009751828 13 1 -0.025986624 0.012401882 -0.014439374 14 6 -0.014780751 0.023590248 0.016908293 15 1 0.017201627 -0.010326439 0.011192924 16 1 0.004793742 -0.006576793 0.001338657 ------------------------------------------------------------------- Cartesian Forces: Max 0.107075202 RMS 0.032739872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090588627 RMS 0.020241408 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 --- -0.10520 -0.02016 0.00050 0.00487 0.00581 Eigenvalues --- 0.01293 0.01757 0.02271 0.02462 0.02578 Eigenvalues --- 0.02808 0.02892 0.03112 0.03237 0.03351 Eigenvalues --- 0.03772 0.04442 0.04617 0.05184 0.05438 Eigenvalues --- 0.06030 0.06428 0.06912 0.06966 0.07758 Eigenvalues --- 0.10044 0.11118 0.12045 0.19005 0.22080 Eigenvalues --- 0.22726 0.23747 0.23842 0.23850 0.24022 Eigenvalues --- 0.24149 0.25541 0.26115 0.26630 0.29737 Eigenvalues --- 0.32459 0.34158 Eigenvectors required to have negative eigenvalues: R6 R12 R2 R9 R14 1 0.71685 0.54439 -0.16557 -0.16343 -0.14743 R3 A27 D24 D26 D1 1 0.14269 -0.09383 -0.08941 0.07916 0.06774 RFO step: Lambda0=3.228034276D-02 Lambda=-1.25109238D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.03791183 RMS(Int)= 0.00116661 Iteration 2 RMS(Cart)= 0.00109311 RMS(Int)= 0.00066718 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00066718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09129 -0.00838 0.00000 -0.00023 -0.00023 2.09106 R2 2.80432 -0.05457 0.00000 -0.08197 -0.08165 2.72267 R3 2.85964 -0.09059 0.00000 -0.04083 -0.04031 2.81934 R4 2.08341 -0.01004 0.00000 -0.00919 -0.00919 2.07423 R5 2.08118 -0.00976 0.00000 -0.00791 -0.00791 2.07327 R6 4.36422 -0.06752 0.00000 0.19727 0.19679 4.56101 R7 2.07705 -0.01036 0.00000 -0.01046 -0.01046 2.06659 R8 2.08203 -0.01050 0.00000 -0.01027 -0.01027 2.07176 R9 2.84554 -0.03729 0.00000 -0.05616 -0.05660 2.78894 R10 2.08643 -0.01040 0.00000 -0.00353 -0.00353 2.08290 R11 2.08448 -0.01093 0.00000 -0.00461 -0.00461 2.07987 R12 3.80120 -0.07762 0.00000 -0.11950 -0.11929 3.68191 R13 2.08885 -0.00946 0.00000 -0.00265 -0.00265 2.08620 R14 2.83337 -0.05307 0.00000 -0.05073 -0.05061 2.78275 R15 2.08707 -0.01019 0.00000 -0.00477 -0.00477 2.08231 R16 2.09009 -0.00577 0.00000 0.00085 0.00085 2.09094 A1 1.93053 0.00987 0.00000 0.02619 0.02577 1.95630 A2 1.89786 0.00176 0.00000 -0.00018 -0.00117 1.89669 A3 2.00057 0.01575 0.00000 0.01978 0.02024 2.02081 A4 1.95482 0.01658 0.00000 0.04456 0.04208 1.99690 A5 1.95343 0.01466 0.00000 0.03939 0.03822 1.99165 A6 1.90006 -0.02422 0.00000 -0.06249 -0.06242 1.83764 A7 1.87484 0.00270 0.00000 0.01595 0.01427 1.88911 A8 1.87018 -0.00740 0.00000 -0.03732 -0.03657 1.83361 A9 1.90831 -0.00318 0.00000 -0.00300 -0.00219 1.90612 A10 1.88990 -0.00970 0.00000 -0.02638 -0.02538 1.86452 A11 1.86961 -0.01070 0.00000 -0.03227 -0.03179 1.83782 A12 1.94115 -0.00747 0.00000 -0.03031 -0.03098 1.91017 A13 1.86809 0.00385 0.00000 0.01795 0.01611 1.88420 A14 1.95401 0.01173 0.00000 0.03488 0.03409 1.98810 A15 1.93736 0.01131 0.00000 0.03381 0.03283 1.97020 A16 1.92395 0.00535 0.00000 0.00954 0.01037 1.93432 A17 1.91919 0.00458 0.00000 0.01364 0.01395 1.93313 A18 1.77346 0.01106 0.00000 0.03493 0.03490 1.80836 A19 1.86185 0.00880 0.00000 0.01517 0.01396 1.87581 A20 1.95247 -0.01414 0.00000 -0.03288 -0.03363 1.91883 A21 2.03188 -0.01476 0.00000 -0.03773 -0.03800 1.99389 A22 1.91109 0.00192 0.00000 0.00700 0.00660 1.91770 A23 1.99972 0.01189 0.00000 0.02714 0.02729 2.02701 A24 1.91962 0.01209 0.00000 0.01064 0.00984 1.92946 A25 2.07256 -0.02522 0.00000 -0.01582 -0.01538 2.05718 A26 1.97826 -0.00959 0.00000 -0.01957 -0.01939 1.95887 A27 1.66909 0.00619 0.00000 0.00460 0.00429 1.67338 A28 1.93721 0.02041 0.00000 0.02476 0.02415 1.96135 A29 1.92541 0.00906 0.00000 0.00759 0.00773 1.93314 A30 1.85005 0.00062 0.00000 -0.00219 -0.00226 1.84778 D1 2.87848 0.00248 0.00000 0.02159 0.02256 2.90104 D2 0.77168 -0.02314 0.00000 -0.05847 -0.05983 0.71186 D3 -1.33982 -0.01220 0.00000 -0.03777 -0.03824 -1.37806 D4 -1.25160 0.02453 0.00000 0.05708 0.05867 -1.19293 D5 2.92479 -0.00109 0.00000 -0.02298 -0.02372 2.90108 D6 0.81329 0.00985 0.00000 -0.00228 -0.00214 0.81116 D7 0.10161 -0.00024 0.00000 -0.01065 -0.01089 0.09072 D8 2.26754 0.02605 0.00000 0.02899 0.02898 2.29653 D9 -2.06891 -0.02604 0.00000 -0.05933 -0.05975 -2.12866 D10 0.09702 0.00025 0.00000 -0.01969 -0.01987 0.07715 D11 -3.09449 -0.00330 0.00000 -0.00007 -0.00057 -3.09506 D12 1.17940 0.00247 0.00000 0.00855 0.00816 1.18756 D13 -0.94048 -0.00007 0.00000 0.00593 0.00558 -0.93490 D14 -0.97704 -0.00153 0.00000 -0.00409 -0.00356 -0.98060 D15 -2.98634 0.00423 0.00000 0.00452 0.00517 -2.98117 D16 1.17696 0.00170 0.00000 0.00190 0.00259 1.17955 D17 1.04976 -0.00400 0.00000 -0.00708 -0.00735 1.04241 D18 -0.95954 0.00177 0.00000 0.00153 0.00138 -0.95816 D19 -3.07942 -0.00077 0.00000 -0.00108 -0.00120 -3.08062 D20 -1.98646 0.00674 0.00000 0.00921 0.00886 -1.97760 D21 2.24877 -0.00999 0.00000 -0.02327 -0.02357 2.22520 D22 0.08614 -0.00131 0.00000 -0.00586 -0.00641 0.07973 D23 0.13046 -0.00281 0.00000 -0.02175 -0.02246 0.10800 D24 -1.91750 -0.01953 0.00000 -0.05424 -0.05489 -1.97239 D25 2.20306 -0.01086 0.00000 -0.03683 -0.03774 2.16532 D26 2.21690 0.01764 0.00000 0.04742 0.04806 2.26497 D27 0.16895 0.00092 0.00000 0.01493 0.01563 0.18458 D28 -1.99368 0.00959 0.00000 0.03234 0.03279 -1.96089 D29 0.90490 -0.00459 0.00000 0.00033 -0.00008 0.90483 D30 -1.41619 0.00188 0.00000 0.00105 0.00055 -1.41563 D31 2.94478 0.00064 0.00000 0.00638 0.00605 2.95083 D32 2.95700 0.00159 0.00000 0.01648 0.01589 2.97289 D33 0.63591 0.00806 0.00000 0.01721 0.01652 0.65243 D34 -1.28631 0.00682 0.00000 0.02254 0.02201 -1.26430 D35 -1.17941 -0.01021 0.00000 -0.02095 -0.02058 -1.19999 D36 2.78269 -0.00374 0.00000 -0.02022 -0.01995 2.76273 D37 0.86047 -0.00497 0.00000 -0.01490 -0.01446 0.84601 D38 -1.17886 -0.00335 0.00000 -0.02678 -0.02740 -1.20626 D39 1.15987 -0.02199 0.00000 -0.04606 -0.04676 1.11311 D40 -3.07801 -0.00308 0.00000 -0.02886 -0.02934 -3.10735 D41 0.98254 0.01766 0.00000 0.01118 0.01111 0.99364 D42 -2.96193 -0.00099 0.00000 -0.00811 -0.00825 -2.97018 D43 -0.91661 0.01793 0.00000 0.00909 0.00917 -0.90745 Item Value Threshold Converged? Maximum Force 0.090589 0.000450 NO RMS Force 0.020241 0.000300 NO Maximum Displacement 0.122320 0.001800 NO RMS Displacement 0.038306 0.001200 NO Predicted change in Energy=-2.830484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142439 1.097000 -0.150686 2 1 0 -0.119383 0.713214 0.853601 3 6 0 1.191447 0.326521 -0.768567 4 1 0 1.319886 0.514167 -1.842389 5 1 0 1.100552 -0.756376 -0.617697 6 6 0 3.236394 1.101821 0.252456 7 1 0 4.056179 0.565919 -0.234075 8 1 0 3.184662 0.766075 1.294827 9 6 0 3.322916 2.569683 0.125934 10 1 0 4.153487 2.857453 -0.539071 11 1 0 3.507498 3.035515 1.105880 12 6 0 0.387743 2.565305 -0.051906 13 1 0 0.339627 2.883677 1.004067 14 6 0 1.621093 3.061060 -0.685572 15 1 0 1.621141 2.911583 -1.777295 16 1 0 1.731564 4.150873 -0.529385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106541 0.000000 3 C 1.440775 2.121141 0.000000 4 H 2.141947 3.062594 1.097634 0.000000 5 H 2.138009 2.410945 1.097128 1.778275 0.000000 6 C 3.120113 3.431273 2.413584 2.899434 2.961737 7 H 3.950488 4.317412 2.923983 3.174374 3.260577 8 H 3.384396 3.333795 2.902362 3.658274 3.212339 9 C 3.515786 3.978115 3.221035 3.480168 4.068730 10 H 4.397561 4.979429 3.902815 3.901143 4.731422 11 H 4.081718 4.314046 4.026946 4.453665 4.810670 12 C 1.491929 2.123054 2.484290 2.877827 3.444094 13 H 2.136481 2.223564 3.225969 3.831161 4.056983 14 C 2.515960 3.303134 2.769330 2.813470 3.853361 15 H 2.850462 3.844979 2.807974 2.417146 3.881959 16 H 3.463361 4.141999 3.869703 3.888327 4.948441 6 7 8 9 10 6 C 0.000000 7 H 1.093595 0.000000 8 H 1.096329 1.771198 0.000000 9 C 1.475843 2.163874 2.153701 0.000000 10 H 2.133030 2.313788 2.945447 1.102221 0.000000 11 H 2.130963 2.862767 2.300061 1.100620 1.776196 12 C 3.217023 4.181884 3.587990 2.940559 3.808348 13 H 3.482986 4.551676 3.558511 3.125656 4.114304 14 C 2.706975 3.515569 3.410819 1.948383 2.544787 15 H 3.162937 3.716595 4.060263 2.575891 2.819381 16 H 3.488912 4.282865 4.110486 2.337093 2.745677 11 12 13 14 15 11 H 0.000000 12 C 3.360720 0.000000 13 H 3.173142 1.103972 0.000000 14 C 2.601630 1.472569 2.128027 0.000000 15 H 3.447666 2.148989 3.062521 1.101909 0.000000 16 H 2.659334 2.132573 2.427911 1.106476 1.762189 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 -1.717476 0.129567 -0.274599 2 1 0 -1.951791 0.433005 -1.312604 3 6 0 -1.068335 1.182481 0.464198 4 1 0 -1.031877 1.019589 1.549066 5 1 0 -1.484265 2.180991 0.280700 6 6 0 1.235344 1.137314 -0.254421 7 1 0 1.763616 1.897435 0.327897 8 1 0 1.218449 1.464327 -1.300708 9 6 0 1.775290 -0.226080 -0.087910 10 1 0 2.556708 -0.245948 0.689188 11 1 0 2.231177 -0.582190 -1.024242 12 6 0 -0.998365 -1.177145 -0.309731 13 1 0 -0.797934 -1.467253 -1.355875 14 6 0 0.231850 -1.262463 0.495099 15 1 0 0.036362 -1.148557 1.573530 16 1 0 0.709714 -2.253443 0.377229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896964 3.1032512 2.1791627 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 139.9637764678 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999440 0.002917 0.004393 -0.033029 Ang= 3.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.238876442106 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0116 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 0.090972550 0.061891430 0.033259582 2 1 -0.023981739 -0.003754446 -0.014116678 3 6 -0.043286887 0.007920801 -0.007290111 4 1 0.018091483 0.004807609 0.010766404 5 1 0.014436351 0.007101459 0.006385189 6 6 0.005678031 0.028611769 0.003745124 7 1 -0.021063996 -0.005819124 -0.011106283 8 1 -0.018463469 -0.005948832 -0.011373655 9 6 -0.032865477 -0.048749788 -0.015288030 10 1 -0.018133903 0.007866021 -0.006485405 11 1 -0.020309115 0.008813379 -0.009535140 12 6 0.067053575 -0.086361052 0.011308348 13 1 -0.024230309 0.012457888 -0.012047002 14 6 -0.013993887 0.025998568 0.011513185 15 1 0.015433928 -0.009978933 0.009173176 16 1 0.004662862 -0.004856750 0.001091297 ------------------------------------------------------------------- Cartesian Forces: Max 0.090972550 RMS 0.028090259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067932944 RMS 0.016435774 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 --- -0.10925 -0.01513 0.00050 0.00488 0.00586 Eigenvalues --- 0.01291 0.01755 0.02255 0.02465 0.02578 Eigenvalues --- 0.02807 0.02864 0.03109 0.03231 0.03404 Eigenvalues --- 0.03767 0.04426 0.04600 0.05190 0.05466 Eigenvalues --- 0.05956 0.06422 0.06926 0.06987 0.07796 Eigenvalues --- 0.10032 0.11149 0.12054 0.19003 0.22088 Eigenvalues --- 0.22875 0.23749 0.23844 0.23861 0.24031 Eigenvalues --- 0.24150 0.25540 0.26115 0.26629 0.29769 Eigenvalues --- 0.32550 0.35323 Eigenvectors required to have negative eigenvalues: R6 R12 R9 R2 R3 1 0.73005 0.52406 -0.16158 -0.15895 0.14524 R14 D24 A27 D26 D1 1 -0.14359 -0.09599 -0.09112 0.08514 0.07119 RFO step: Lambda0=1.831414524D-02 Lambda=-9.96637597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.04007372 RMS(Int)= 0.00121161 Iteration 2 RMS(Cart)= 0.00113374 RMS(Int)= 0.00070570 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00070570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09106 -0.00584 0.00000 -0.00127 -0.00127 2.08979 R2 2.72267 -0.03936 0.00000 -0.05197 -0.05159 2.67108 R3 2.81934 -0.06793 0.00000 -0.03111 -0.03062 2.78872 R4 2.07423 -0.00759 0.00000 -0.00910 -0.00910 2.06512 R5 2.07327 -0.00733 0.00000 -0.00780 -0.00780 2.06548 R6 4.56101 -0.05096 0.00000 0.19206 0.19169 4.75271 R7 2.06659 -0.00800 0.00000 -0.00986 -0.00986 2.05673 R8 2.07176 -0.00812 0.00000 -0.00989 -0.00989 2.06187 R9 2.78894 -0.02831 0.00000 -0.03939 -0.03981 2.74913 R10 2.08290 -0.00770 0.00000 -0.00129 -0.00129 2.08160 R11 2.07987 -0.00817 0.00000 -0.00265 -0.00265 2.07723 R12 3.68191 -0.06336 0.00000 -0.15374 -0.15364 3.52827 R13 2.08620 -0.00687 0.00000 -0.00344 -0.00344 2.08276 R14 2.78275 -0.04076 0.00000 -0.03270 -0.03264 2.75011 R15 2.08231 -0.00773 0.00000 -0.00336 -0.00336 2.07894 R16 2.09094 -0.00416 0.00000 0.00269 0.00269 2.09362 A1 1.95630 0.00860 0.00000 0.02323 0.02253 1.97883 A2 1.89669 0.00148 0.00000 0.00555 0.00446 1.90115 A3 2.02081 0.01367 0.00000 0.02087 0.02128 2.04209 A4 1.99690 0.01418 0.00000 0.04057 0.03751 2.03441 A5 1.99165 0.01278 0.00000 0.03466 0.03337 2.02502 A6 1.83764 -0.02236 0.00000 -0.06804 -0.06775 1.76989 A7 1.88911 0.00179 0.00000 0.01791 0.01640 1.90551 A8 1.83361 -0.00754 0.00000 -0.03973 -0.03894 1.79467 A9 1.90612 -0.00199 0.00000 0.00412 0.00482 1.91095 A10 1.86452 -0.00951 0.00000 -0.02591 -0.02488 1.83964 A11 1.83782 -0.01028 0.00000 -0.03221 -0.03168 1.80614 A12 1.91017 -0.00653 0.00000 -0.03431 -0.03482 1.87535 A13 1.88420 0.00302 0.00000 0.01899 0.01714 1.90133 A14 1.98810 0.01057 0.00000 0.03284 0.03175 2.01985 A15 1.97020 0.01006 0.00000 0.03252 0.03125 2.00145 A16 1.93432 0.00531 0.00000 0.00655 0.00739 1.94171 A17 1.93313 0.00508 0.00000 0.01323 0.01366 1.94679 A18 1.80836 0.01093 0.00000 0.04058 0.04044 1.84880 A19 1.87581 0.00723 0.00000 0.01229 0.01108 1.88689 A20 1.91883 -0.01373 0.00000 -0.03241 -0.03312 1.88571 A21 1.99389 -0.01479 0.00000 -0.03996 -0.04024 1.95365 A22 1.91770 0.00183 0.00000 0.01036 0.00981 1.92751 A23 2.02701 0.01003 0.00000 0.02472 0.02473 2.05173 A24 1.92946 0.01028 0.00000 0.01239 0.01155 1.94101 A25 2.05718 -0.02171 0.00000 -0.01322 -0.01286 2.04432 A26 1.95887 -0.00897 0.00000 -0.01817 -0.01803 1.94084 A27 1.67338 0.00547 0.00000 0.01290 0.01264 1.68602 A28 1.96135 0.01745 0.00000 0.02065 0.02014 1.98149 A29 1.93314 0.00813 0.00000 0.00183 0.00202 1.93516 A30 1.84778 0.00058 0.00000 -0.00430 -0.00424 1.84355 D1 2.90104 0.00322 0.00000 0.02080 0.02168 2.92272 D2 0.71186 -0.02286 0.00000 -0.07006 -0.07125 0.64061 D3 -1.37806 -0.01267 0.00000 -0.04922 -0.04967 -1.42773 D4 -1.19293 0.02437 0.00000 0.06659 0.06809 -1.12484 D5 2.90108 -0.00171 0.00000 -0.02426 -0.02483 2.87624 D6 0.81116 0.00848 0.00000 -0.00343 -0.00326 0.80790 D7 0.09072 -0.00064 0.00000 -0.01476 -0.01493 0.07578 D8 2.29653 0.02326 0.00000 0.03144 0.03158 2.32810 D9 -2.12866 -0.02444 0.00000 -0.06771 -0.06812 -2.19678 D10 0.07715 -0.00054 0.00000 -0.02151 -0.02161 0.05554 D11 -3.09506 -0.00305 0.00000 0.00145 0.00070 -3.09435 D12 1.18756 0.00241 0.00000 0.00607 0.00556 1.19312 D13 -0.93490 -0.00006 0.00000 0.00464 0.00406 -0.93084 D14 -0.98060 -0.00121 0.00000 -0.00399 -0.00333 -0.98393 D15 -2.98117 0.00425 0.00000 0.00063 0.00152 -2.97965 D16 1.17955 0.00179 0.00000 -0.00080 0.00003 1.17958 D17 1.04241 -0.00397 0.00000 -0.00190 -0.00222 1.04020 D18 -0.95816 0.00149 0.00000 0.00272 0.00263 -0.95552 D19 -3.08062 -0.00097 0.00000 0.00129 0.00114 -3.07948 D20 -1.97760 0.00633 0.00000 0.00738 0.00701 -1.97059 D21 2.22520 -0.00943 0.00000 -0.02080 -0.02105 2.20415 D22 0.07973 -0.00111 0.00000 -0.00479 -0.00535 0.07438 D23 0.10800 -0.00349 0.00000 -0.02845 -0.02918 0.07882 D24 -1.97239 -0.01925 0.00000 -0.05663 -0.05724 -2.02963 D25 2.16532 -0.01094 0.00000 -0.04062 -0.04154 2.12378 D26 2.26497 0.01725 0.00000 0.05003 0.05066 2.31563 D27 0.18458 0.00149 0.00000 0.02185 0.02260 0.20718 D28 -1.96089 0.00981 0.00000 0.03786 0.03830 -1.92260 D29 0.90483 -0.00395 0.00000 0.00305 0.00267 0.90750 D30 -1.41563 0.00181 0.00000 0.00510 0.00464 -1.41099 D31 2.95083 0.00089 0.00000 0.00846 0.00816 2.95899 D32 2.97289 0.00170 0.00000 0.01745 0.01681 2.98970 D33 0.65243 0.00746 0.00000 0.01950 0.01878 0.67121 D34 -1.26430 0.00654 0.00000 0.02286 0.02230 -1.24200 D35 -1.19999 -0.00936 0.00000 -0.01833 -0.01790 -1.21789 D36 2.76273 -0.00360 0.00000 -0.01627 -0.01593 2.74681 D37 0.84601 -0.00452 0.00000 -0.01292 -0.01241 0.83360 D38 -1.20626 -0.00331 0.00000 -0.03085 -0.03137 -1.23763 D39 1.11311 -0.02076 0.00000 -0.05006 -0.05063 1.06248 D40 -3.10735 -0.00322 0.00000 -0.04082 -0.04129 3.13455 D41 0.99364 0.01650 0.00000 0.01468 0.01468 1.00832 D42 -2.97018 -0.00095 0.00000 -0.00452 -0.00458 -2.97476 D43 -0.90745 0.01658 0.00000 0.00471 0.00476 -0.90269 Item Value Threshold Converged? Maximum Force 0.067933 0.000450 NO RMS Force 0.016436 0.000300 NO Maximum Displacement 0.135204 0.001800 NO RMS Displacement 0.040488 0.001200 NO Predicted change in Energy=-2.545130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166910 1.100422 -0.142116 2 1 0 -0.117981 0.714907 0.854457 3 6 0 1.134536 0.304094 -0.795935 4 1 0 1.299829 0.508434 -1.856676 5 1 0 1.047045 -0.775254 -0.647585 6 6 0 3.258775 1.127983 0.269034 7 1 0 4.060698 0.585427 -0.228072 8 1 0 3.179525 0.777335 1.299205 9 6 0 3.288525 2.574858 0.120573 10 1 0 4.098518 2.890229 -0.556064 11 1 0 3.435951 3.076856 1.087294 12 6 0 0.449978 2.544681 -0.033691 13 1 0 0.386097 2.871578 1.016923 14 6 0 1.661758 3.042652 -0.667330 15 1 0 1.686085 2.882483 -1.755465 16 1 0 1.760993 4.136805 -0.524431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105867 0.000000 3 C 1.413477 2.112193 0.000000 4 H 2.138614 3.066441 1.092816 0.000000 5 H 2.132673 2.415366 1.093003 1.781475 0.000000 6 C 3.119204 3.451932 2.515023 2.956342 3.058472 7 H 3.928638 4.318563 2.994000 3.206350 3.333099 8 H 3.355241 3.327949 2.965729 3.683090 3.278413 9 C 3.462290 3.949973 3.261292 3.483466 4.103358 10 H 4.339620 4.949794 3.940916 3.898359 4.770286 11 H 4.013025 4.273576 4.065866 4.452726 4.853393 12 C 1.475727 2.111743 2.463710 2.862136 3.428604 13 H 2.128006 2.220747 3.230880 3.831048 4.062859 14 C 2.506527 3.301773 2.791809 2.822729 3.867126 15 H 2.843682 3.842490 2.805885 2.407394 3.874894 16 H 3.450636 4.140201 3.893049 3.892638 4.965200 6 7 8 9 10 6 C 0.000000 7 H 1.088376 0.000000 8 H 1.091093 1.773659 0.000000 9 C 1.454776 2.162323 2.152241 0.000000 10 H 2.119308 2.328330 2.958190 1.101538 0.000000 11 H 2.121096 2.885778 2.323458 1.099220 1.781698 12 C 3.160383 4.112635 3.514336 2.842897 3.701908 13 H 3.442636 4.503242 3.502681 3.052142 4.031960 14 C 2.663306 3.462053 3.361924 1.867081 2.444056 15 H 3.106480 3.639805 3.999126 2.486356 2.694152 16 H 3.453397 4.241316 4.077244 2.277951 2.649335 11 12 13 14 15 11 H 0.000000 12 C 3.233552 0.000000 13 H 3.057565 1.102149 0.000000 14 C 2.495523 1.455296 2.119737 0.000000 15 H 3.343813 2.146293 3.062062 1.100129 0.000000 16 H 2.554727 2.120011 2.422171 1.107899 1.759085 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 -1.700880 0.013987 -0.287820 2 1 0 -1.971274 0.283047 -1.325816 3 6 0 -1.216499 1.106637 0.466772 4 1 0 -1.134017 0.956844 1.546127 5 1 0 -1.692362 2.071446 0.273505 6 6 0 1.186577 1.193696 -0.270105 7 1 0 1.639536 1.992062 0.314704 8 1 0 1.121848 1.510911 -1.312060 9 6 0 1.751638 -0.132277 -0.072931 10 1 0 2.518230 -0.126031 0.718070 11 1 0 2.213974 -0.515030 -0.993817 12 6 0 -0.870168 -1.205513 -0.310328 13 1 0 -0.656499 -1.506522 -1.348823 14 6 0 0.339306 -1.211256 0.499007 15 1 0 0.148719 -1.080146 1.574539 16 1 0 0.871996 -2.178227 0.406006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6860018 3.1177142 2.2130627 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 140.6363256728 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999410 0.004267 0.003386 -0.033921 Ang= 3.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.214177874374 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0103 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 0.078461596 0.049022182 0.032670617 2 1 -0.022536230 -0.003378645 -0.012286055 3 6 -0.040220973 0.004107878 -0.011564358 4 1 0.017056047 0.004250006 0.009128208 5 1 0.012987148 0.005170983 0.005774907 6 6 0.010547377 0.022012953 0.006631309 7 1 -0.018859480 -0.006092052 -0.011045752 8 1 -0.017211308 -0.005965462 -0.009658773 9 6 -0.026108536 -0.038787843 -0.013428048 10 1 -0.014520289 0.006927923 -0.005824938 11 1 -0.017422627 0.007520615 -0.007521036 12 6 0.053647600 -0.071995157 0.012962522 13 1 -0.022349883 0.012318849 -0.010354600 14 6 -0.009889378 0.027327139 0.006886294 15 1 0.012748208 -0.009382690 0.007094300 16 1 0.003670729 -0.003056680 0.000535404 ------------------------------------------------------------------- Cartesian Forces: Max 0.078461596 RMS 0.023955628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051942130 RMS 0.013220807 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 --- -0.10447 -0.01136 0.00050 0.00489 0.00590 Eigenvalues --- 0.01286 0.01744 0.02218 0.02425 0.02572 Eigenvalues --- 0.02802 0.02830 0.03103 0.03225 0.03524 Eigenvalues --- 0.03756 0.04433 0.04593 0.05216 0.05446 Eigenvalues --- 0.05829 0.06391 0.06929 0.07052 0.07935 Eigenvalues --- 0.09969 0.11008 0.12044 0.19172 0.22076 Eigenvalues --- 0.22880 0.23749 0.23844 0.23866 0.24031 Eigenvalues --- 0.24149 0.25540 0.26115 0.26648 0.29754 Eigenvalues --- 0.32520 0.35944 Eigenvectors required to have negative eigenvalues: R6 R12 R9 R2 R3 1 0.70143 0.57489 -0.15252 -0.14941 0.14242 R14 A27 D24 D26 D1 1 -0.13941 -0.09260 -0.09232 0.08243 0.07112 RFO step: Lambda0=1.449745026D-02 Lambda=-7.76554070D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.03658804 RMS(Int)= 0.00156012 Iteration 2 RMS(Cart)= 0.00125131 RMS(Int)= 0.00103953 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00103953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08979 -0.00409 0.00000 -0.00004 -0.00004 2.08975 R2 2.67108 -0.02672 0.00000 -0.05231 -0.05233 2.61876 R3 2.78872 -0.05194 0.00000 -0.03302 -0.03236 2.75636 R4 2.06512 -0.00549 0.00000 -0.00463 -0.00463 2.06049 R5 2.06548 -0.00536 0.00000 -0.00342 -0.00342 2.06205 R6 4.75271 -0.04007 0.00000 -0.08727 -0.08754 4.66516 R7 2.05673 -0.00581 0.00000 -0.00375 -0.00375 2.05299 R8 2.06187 -0.00595 0.00000 -0.00413 -0.00413 2.05773 R9 2.74913 -0.01824 0.00000 -0.06449 -0.06519 2.68394 R10 2.08160 -0.00512 0.00000 -0.00784 -0.00784 2.07376 R11 2.07723 -0.00552 0.00000 -0.00858 -0.00858 2.06864 R12 3.52827 -0.05046 0.00000 0.17894 0.17884 3.70711 R13 2.08276 -0.00492 0.00000 -0.00066 -0.00066 2.08210 R14 2.75011 -0.02845 0.00000 -0.07973 -0.07906 2.67105 R15 2.07894 -0.00537 0.00000 -0.00750 -0.00750 2.07144 R16 2.09362 -0.00262 0.00000 -0.01030 -0.01030 2.08333 A1 1.97883 0.00691 0.00000 0.01703 0.01593 1.99476 A2 1.90115 0.00141 0.00000 0.01121 0.01021 1.91136 A3 2.04209 0.01179 0.00000 0.02763 0.02755 2.06964 A4 2.03441 0.01103 0.00000 0.02875 0.02751 2.06192 A5 2.02502 0.01023 0.00000 0.02282 0.02245 2.04747 A6 1.76989 -0.01920 0.00000 -0.01856 -0.01797 1.75192 A7 1.90551 0.00117 0.00000 0.00453 0.00333 1.90884 A8 1.79467 -0.00707 0.00000 -0.03247 -0.03201 1.76266 A9 1.91095 -0.00111 0.00000 -0.01908 -0.01936 1.89159 A10 1.83964 -0.00850 0.00000 -0.05642 -0.05657 1.78306 A11 1.80614 -0.00927 0.00000 -0.04378 -0.04341 1.76273 A12 1.87535 -0.00567 0.00000 0.02272 0.02196 1.89731 A13 1.90133 0.00216 0.00000 0.00946 0.00670 1.90803 A14 2.01985 0.00882 0.00000 0.02528 0.02578 2.04563 A15 2.00145 0.00841 0.00000 0.02682 0.02660 2.02805 A16 1.94171 0.00491 0.00000 0.03912 0.03839 1.98010 A17 1.94679 0.00493 0.00000 0.04527 0.04464 1.99144 A18 1.84880 0.00982 0.00000 -0.00222 -0.00250 1.84630 A19 1.88689 0.00528 0.00000 0.02383 0.01960 1.90649 A20 1.88571 -0.01225 0.00000 -0.05127 -0.05075 1.83496 A21 1.95365 -0.01341 0.00000 -0.05848 -0.05851 1.89513 A22 1.92751 0.00173 0.00000 0.00072 -0.00038 1.92713 A23 2.05173 0.00790 0.00000 0.00744 0.00841 2.06014 A24 1.94101 0.00885 0.00000 0.03642 0.03563 1.97664 A25 2.04432 -0.01833 0.00000 -0.06318 -0.06298 1.98134 A26 1.94084 -0.00767 0.00000 -0.04463 -0.04418 1.89666 A27 1.68602 0.00548 0.00000 -0.01646 -0.01522 1.67080 A28 1.98149 0.01402 0.00000 0.05156 0.04788 2.02937 A29 1.93516 0.00686 0.00000 0.05058 0.04876 1.98392 A30 1.84355 0.00049 0.00000 0.02486 0.02230 1.86585 D1 2.92272 0.00315 0.00000 0.01409 0.01432 2.93704 D2 0.64061 -0.02159 0.00000 -0.04851 -0.04902 0.59160 D3 -1.42773 -0.01253 0.00000 -0.02422 -0.02422 -1.45196 D4 -1.12484 0.02322 0.00000 0.07359 0.07459 -1.05025 D5 2.87624 -0.00151 0.00000 0.01099 0.01125 2.88749 D6 0.80790 0.00755 0.00000 0.03528 0.03604 0.84394 D7 0.07578 -0.00087 0.00000 0.00878 0.00901 0.08479 D8 2.32810 0.02074 0.00000 0.06883 0.06912 2.39722 D9 -2.19678 -0.02245 0.00000 -0.05056 -0.05081 -2.24759 D10 0.05554 -0.00084 0.00000 0.00949 0.00929 0.06483 D11 -3.09435 -0.00278 0.00000 -0.01800 -0.01694 -3.11129 D12 1.19312 0.00194 0.00000 0.01139 0.01094 1.20406 D13 -0.93084 -0.00025 0.00000 -0.00764 -0.00709 -0.93793 D14 -0.98393 -0.00079 0.00000 -0.00588 -0.00503 -0.98896 D15 -2.97965 0.00393 0.00000 0.02352 0.02285 -2.95680 D16 1.17958 0.00174 0.00000 0.00449 0.00482 1.18440 D17 1.04020 -0.00350 0.00000 -0.02521 -0.02432 1.01588 D18 -0.95552 0.00122 0.00000 0.00419 0.00357 -0.95195 D19 -3.07948 -0.00096 0.00000 -0.01484 -0.01446 -3.09394 D20 -1.97059 0.00528 0.00000 0.04510 0.04621 -1.92438 D21 2.20415 -0.00824 0.00000 -0.04353 -0.04402 2.16013 D22 0.07438 -0.00104 0.00000 0.00302 0.00372 0.07810 D23 0.07882 -0.00414 0.00000 0.00512 0.00565 0.08447 D24 -2.02963 -0.01766 0.00000 -0.08352 -0.08458 -2.11421 D25 2.12378 -0.01046 0.00000 -0.03696 -0.03683 2.08695 D26 2.31563 0.01572 0.00000 0.06948 0.07059 2.38621 D27 0.20718 0.00219 0.00000 -0.01915 -0.01965 0.18754 D28 -1.92260 0.00940 0.00000 0.02740 0.02810 -1.89450 D29 0.90750 -0.00349 0.00000 -0.01923 -0.01857 0.88893 D30 -1.41099 0.00192 0.00000 0.01375 0.01270 -1.39829 D31 2.95899 0.00090 0.00000 0.00542 0.00565 2.96464 D32 2.98970 0.00125 0.00000 -0.00084 -0.00072 2.98899 D33 0.67121 0.00665 0.00000 0.03215 0.03055 0.70176 D34 -1.24200 0.00563 0.00000 0.02382 0.02350 -1.21849 D35 -1.21789 -0.00807 0.00000 -0.03909 -0.03766 -1.25555 D36 2.74681 -0.00267 0.00000 -0.00611 -0.00640 2.74041 D37 0.83360 -0.00369 0.00000 -0.01444 -0.01344 0.82016 D38 -1.23763 -0.00293 0.00000 0.02632 0.02573 -1.21190 D39 1.06248 -0.01869 0.00000 -0.05240 -0.05475 1.00773 D40 3.13455 -0.00378 0.00000 0.04988 0.05108 -3.09756 D41 1.00832 0.01548 0.00000 0.06984 0.07007 1.07839 D42 -2.97476 -0.00028 0.00000 -0.00888 -0.01042 -2.98518 D43 -0.90269 0.01463 0.00000 0.09340 0.09541 -0.80728 Item Value Threshold Converged? Maximum Force 0.051942 0.000450 NO RMS Force 0.013221 0.000300 NO Maximum Displacement 0.115027 0.001800 NO RMS Displacement 0.036906 0.001200 NO Predicted change in Energy=-2.175416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227780 1.109747 -0.124040 2 1 0 -0.078986 0.722711 0.865402 3 6 0 1.158359 0.320786 -0.781283 4 1 0 1.360153 0.530877 -1.832016 5 1 0 1.092886 -0.758451 -0.634111 6 6 0 3.243272 1.124479 0.268329 7 1 0 3.999948 0.543747 -0.251712 8 1 0 3.127391 0.740844 1.280807 9 6 0 3.304534 2.537279 0.136296 10 1 0 4.081005 2.877526 -0.560544 11 1 0 3.413454 3.070682 1.086000 12 6 0 0.470604 2.545037 -0.031842 13 1 0 0.376221 2.884540 1.012090 14 6 0 1.606503 3.070261 -0.688907 15 1 0 1.669166 2.890184 -1.768359 16 1 0 1.744956 4.153240 -0.535989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105846 0.000000 3 C 1.385788 2.098604 0.000000 4 H 2.129447 3.063329 1.090367 0.000000 5 H 2.121025 2.411569 1.091191 1.780105 0.000000 6 C 3.040948 3.399310 2.468698 2.882698 2.997329 7 H 3.816531 4.232928 2.899101 3.076694 3.208264 8 H 3.243059 3.233225 2.881970 3.585650 3.170805 9 C 3.401771 3.908000 3.218830 3.417678 4.043112 10 H 4.261798 4.897150 3.889409 3.811356 4.706867 11 H 3.931664 4.214116 4.016731 4.379666 4.796465 12 C 1.458603 2.104274 2.445806 2.844076 3.415113 13 H 2.112514 2.214100 3.225022 3.820575 4.061400 14 C 2.462431 3.281424 2.787289 2.795685 3.863397 15 H 2.819812 3.832841 2.799474 2.380310 3.864085 16 H 3.425547 4.130277 3.884839 3.866429 4.955757 6 7 8 9 10 6 C 0.000000 7 H 1.086394 0.000000 8 H 1.088905 1.774491 0.000000 9 C 1.420279 2.146700 2.137397 0.000000 10 H 2.112345 2.355520 2.977476 1.097387 0.000000 11 H 2.117842 2.918707 2.355404 1.094678 1.787188 12 C 3.129821 4.063223 3.469392 2.838925 3.664024 13 H 3.445429 4.495321 3.498082 3.076138 4.024754 14 C 2.716870 3.507562 3.408673 1.961718 2.485313 15 H 3.121478 3.638479 4.005433 2.535090 2.697395 16 H 3.473510 4.265471 4.105645 2.344266 2.661799 11 12 13 14 15 11 H 0.000000 12 C 3.191589 0.000000 13 H 3.043829 1.101800 0.000000 14 C 2.532857 1.413458 2.107481 0.000000 15 H 3.349997 2.138030 3.066372 1.096161 0.000000 16 H 2.566450 2.112925 2.424785 1.102451 1.766292 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 -1.644686 0.060925 -0.293000 2 1 0 -1.932673 0.340207 -1.323515 3 6 0 -1.172399 1.115155 0.472475 4 1 0 -1.054765 0.959484 1.545241 5 1 0 -1.611226 2.098411 0.295453 6 6 0 1.185597 1.172461 -0.256249 7 1 0 1.594092 1.973689 0.353190 8 1 0 1.077434 1.519751 -1.282604 9 6 0 1.745986 -0.121694 -0.087966 10 1 0 2.488724 -0.174547 0.718140 11 1 0 2.174744 -0.545422 -1.001718 12 6 0 -0.878130 -1.179701 -0.320625 13 1 0 -0.694809 -1.495162 -1.360260 14 6 0 0.268738 -1.270492 0.500540 15 1 0 0.110305 -1.116004 1.574133 16 1 0 0.817540 -2.220329 0.390887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6367408 3.2208967 2.2554600 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 141.2704402429 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.006129 0.000426 0.009119 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.192242643819 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0092 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 0.057491727 0.030172159 0.033528474 2 1 -0.019984119 -0.003792894 -0.010295268 3 6 -0.036393992 -0.005809294 -0.018815058 4 1 0.016326041 0.004370814 0.007884123 5 1 0.011662185 0.003799469 0.005302111 6 6 0.018545090 0.019991695 0.010571797 7 1 -0.018332501 -0.005667268 -0.011814806 8 1 -0.016984569 -0.005237922 -0.008323401 9 6 -0.004526319 -0.033882765 -0.005068307 10 1 -0.014360007 0.006845439 -0.006369331 11 1 -0.018062759 0.007423580 -0.007050093 12 6 0.045449933 -0.047378958 0.014983851 13 1 -0.020180338 0.011447142 -0.008533634 14 6 -0.019028058 0.030300623 -0.004251536 15 1 0.012542091 -0.009114813 0.006420101 16 1 0.005835595 -0.003467007 0.001830978 ------------------------------------------------------------------- Cartesian Forces: Max 0.057491727 RMS 0.019653689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030629028 RMS 0.009676840 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12180 -0.01368 0.00049 0.00489 0.00597 Eigenvalues --- 0.01296 0.01752 0.02171 0.02398 0.02585 Eigenvalues --- 0.02747 0.02823 0.03081 0.03238 0.03375 Eigenvalues --- 0.03748 0.04297 0.04557 0.05133 0.05378 Eigenvalues --- 0.05701 0.06389 0.06836 0.06890 0.07687 Eigenvalues --- 0.09926 0.11349 0.11977 0.19165 0.22058 Eigenvalues --- 0.23133 0.23752 0.23845 0.23898 0.24054 Eigenvalues --- 0.24154 0.25540 0.26114 0.26690 0.29728 Eigenvalues --- 0.32662 0.37851 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.64767 0.58798 0.16720 -0.15953 -0.13303 R14 R2 D26 A27 D4 1 -0.13223 -0.12680 0.11632 -0.09414 0.08821 RFO step: Lambda0=1.637214328D-03 Lambda=-6.18869307D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04990734 RMS(Int)= 0.00171321 Iteration 2 RMS(Cart)= 0.00127739 RMS(Int)= 0.00117328 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00117328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08975 -0.00234 0.00000 -0.00609 -0.00609 2.08366 R2 2.61876 -0.01195 0.00000 0.00517 0.00508 2.62384 R3 2.75636 -0.02589 0.00000 -0.00420 -0.00371 2.75265 R4 2.06049 -0.00373 0.00000 -0.00553 -0.00553 2.05496 R5 2.06205 -0.00374 0.00000 -0.00534 -0.00534 2.05671 R6 4.66516 -0.02657 0.00000 -0.19033 -0.19068 4.47449 R7 2.05299 -0.00408 0.00000 -0.00318 -0.00318 2.04980 R8 2.05773 -0.00409 0.00000 -0.00342 -0.00342 2.05431 R9 2.68394 -0.01267 0.00000 -0.04003 -0.04053 2.64341 R10 2.07376 -0.00399 0.00000 -0.00970 -0.00970 2.06406 R11 2.06864 -0.00430 0.00000 -0.01046 -0.01046 2.05818 R12 3.70711 -0.03063 0.00000 0.10097 0.10104 3.80815 R13 2.08210 -0.00283 0.00000 -0.00441 -0.00441 2.07769 R14 2.67105 -0.01553 0.00000 -0.03281 -0.03223 2.63882 R15 2.07144 -0.00411 0.00000 -0.01040 -0.01040 2.06104 R16 2.08333 -0.00242 0.00000 -0.01271 -0.01271 2.07062 A1 1.99476 0.00543 0.00000 0.01513 0.01413 2.00889 A2 1.91136 0.00183 0.00000 0.02199 0.02103 1.93239 A3 2.06964 0.00787 0.00000 0.01338 0.01329 2.08293 A4 2.06192 0.00903 0.00000 0.02139 0.02058 2.08249 A5 2.04747 0.00788 0.00000 0.01286 0.01261 2.06009 A6 1.75192 -0.01482 0.00000 -0.00681 -0.00662 1.74530 A7 1.90884 0.00101 0.00000 0.01271 0.01166 1.92051 A8 1.76266 -0.00770 0.00000 -0.03903 -0.03884 1.72382 A9 1.89159 -0.00120 0.00000 -0.01868 -0.01874 1.87284 A10 1.78306 -0.01007 0.00000 -0.06826 -0.06822 1.71484 A11 1.76273 -0.00964 0.00000 -0.04902 -0.04869 1.71403 A12 1.89731 -0.00207 0.00000 0.02904 0.02833 1.92564 A13 1.90803 0.00177 0.00000 0.01381 0.01043 1.91847 A14 2.04563 0.00736 0.00000 0.02405 0.02430 2.06993 A15 2.02805 0.00721 0.00000 0.02604 0.02590 2.05395 A16 1.98010 0.00482 0.00000 0.03813 0.03687 2.01697 A17 1.99144 0.00588 0.00000 0.04793 0.04689 2.03833 A18 1.84630 0.00805 0.00000 0.00531 0.00558 1.85188 A19 1.90649 0.00387 0.00000 0.02611 0.02048 1.92697 A20 1.83496 -0.01168 0.00000 -0.06177 -0.06142 1.77354 A21 1.89513 -0.01352 0.00000 -0.07290 -0.07287 1.82226 A22 1.92713 0.00142 0.00000 0.00930 0.00808 1.93521 A23 2.06014 0.00569 0.00000 0.00368 0.00448 2.06463 A24 1.97664 0.00724 0.00000 0.03400 0.03300 2.00964 A25 1.98134 -0.01542 0.00000 -0.06152 -0.06118 1.92016 A26 1.89666 -0.00852 0.00000 -0.05662 -0.05633 1.84033 A27 1.67080 0.00388 0.00000 -0.00554 -0.00433 1.66647 A28 2.02937 0.01175 0.00000 0.04636 0.04179 2.07117 A29 1.98392 0.00632 0.00000 0.04208 0.04023 2.02415 A30 1.86585 0.00056 0.00000 0.02650 0.02419 1.89004 D1 2.93704 0.00354 0.00000 0.00658 0.00678 2.94382 D2 0.59160 -0.01929 0.00000 -0.05762 -0.05795 0.53365 D3 -1.45196 -0.01155 0.00000 -0.03629 -0.03644 -1.48840 D4 -1.05025 0.02109 0.00000 0.07277 0.07332 -0.97693 D5 2.88749 -0.00174 0.00000 0.00857 0.00859 2.89608 D6 0.84394 0.00600 0.00000 0.02990 0.03010 0.87403 D7 0.08479 -0.00044 0.00000 0.00864 0.00883 0.09362 D8 2.39722 0.01762 0.00000 0.07340 0.07360 2.47082 D9 -2.24759 -0.01864 0.00000 -0.05186 -0.05218 -2.29978 D10 0.06483 -0.00058 0.00000 0.01290 0.01259 0.07742 D11 -3.11129 -0.00254 0.00000 -0.01373 -0.01263 -3.12393 D12 1.20406 0.00164 0.00000 0.00754 0.00674 1.21079 D13 -0.93793 -0.00062 0.00000 -0.00951 -0.00924 -0.94717 D14 -0.98896 -0.00048 0.00000 -0.00617 -0.00524 -0.99420 D15 -2.95680 0.00370 0.00000 0.01510 0.01413 -2.94267 D16 1.18440 0.00144 0.00000 -0.00194 -0.00184 1.18256 D17 1.01588 -0.00331 0.00000 -0.01667 -0.01555 1.00033 D18 -0.95195 0.00087 0.00000 0.00461 0.00382 -0.94814 D19 -3.09394 -0.00139 0.00000 -0.01244 -0.01215 -3.10610 D20 -1.92438 0.00652 0.00000 0.05827 0.05941 -1.86497 D21 2.16013 -0.00812 0.00000 -0.05245 -0.05300 2.10713 D22 0.07810 -0.00019 0.00000 0.00662 0.00720 0.08530 D23 0.08447 -0.00337 0.00000 0.00668 0.00722 0.09169 D24 -2.11421 -0.01801 0.00000 -0.10404 -0.10519 -2.21939 D25 2.08695 -0.01008 0.00000 -0.04497 -0.04498 2.04197 D26 2.38621 0.01586 0.00000 0.08506 0.08617 2.47239 D27 0.18754 0.00121 0.00000 -0.02566 -0.02623 0.16130 D28 -1.89450 0.00915 0.00000 0.03341 0.03397 -1.86052 D29 0.88893 -0.00225 0.00000 -0.01581 -0.01461 0.87432 D30 -1.39829 0.00184 0.00000 0.02096 0.01980 -1.37849 D31 2.96464 0.00166 0.00000 0.00754 0.00783 2.97247 D32 2.98899 0.00144 0.00000 0.00036 0.00052 2.98950 D33 0.70176 0.00553 0.00000 0.03712 0.03492 0.73668 D34 -1.21849 0.00535 0.00000 0.02371 0.02296 -1.19554 D35 -1.25555 -0.00647 0.00000 -0.03564 -0.03350 -1.28905 D36 2.74041 -0.00238 0.00000 0.00112 0.00090 2.74132 D37 0.82016 -0.00256 0.00000 -0.01229 -0.01106 0.80909 D38 -1.21190 -0.00117 0.00000 0.03577 0.03549 -1.17641 D39 1.00773 -0.01731 0.00000 -0.06186 -0.06391 0.94381 D40 -3.09756 -0.00050 0.00000 0.05448 0.05552 -3.04204 D41 1.07839 0.01478 0.00000 0.09075 0.09112 1.16950 D42 -2.98518 -0.00137 0.00000 -0.00687 -0.00828 -2.99346 D43 -0.80728 0.01544 0.00000 0.10947 0.11115 -0.69613 Item Value Threshold Converged? Maximum Force 0.030629 0.000450 NO RMS Force 0.009677 0.000300 NO Maximum Displacement 0.180380 0.001800 NO RMS Displacement 0.050203 0.001200 NO Predicted change in Energy=-2.441058D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283392 1.117274 -0.091850 2 1 0 -0.054773 0.719970 0.879530 3 6 0 1.213951 0.331080 -0.758047 4 1 0 1.455606 0.554900 -1.794401 5 1 0 1.173859 -0.746254 -0.608785 6 6 0 3.208533 1.108598 0.253667 7 1 0 3.912356 0.493781 -0.296995 8 1 0 3.051312 0.693336 1.245945 9 6 0 3.301648 2.499575 0.138583 10 1 0 4.037081 2.864739 -0.581703 11 1 0 3.365614 3.065723 1.066815 12 6 0 0.489158 2.557322 -0.016160 13 1 0 0.355138 2.918719 1.013527 14 6 0 1.573978 3.107871 -0.701723 15 1 0 1.680010 2.899527 -1.767031 16 1 0 1.750381 4.177330 -0.541250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102626 0.000000 3 C 1.388474 2.107737 0.000000 4 H 2.142203 3.075451 1.087438 0.000000 5 H 2.129059 2.423722 1.088364 1.782714 0.000000 6 C 2.945490 3.345431 2.367796 2.752075 2.885169 7 H 3.687846 4.144090 2.742340 2.877773 3.022295 8 H 3.103353 3.127737 2.742828 3.436444 3.006206 9 C 3.327720 3.870602 3.140826 3.305459 3.952398 10 H 4.169385 4.845463 3.797445 3.670151 4.608476 11 H 3.826101 4.151708 3.929127 4.258981 4.705592 12 C 1.456641 2.115179 2.455987 2.847078 3.425439 13 H 2.114759 2.240643 3.251447 3.831857 4.090749 14 C 2.449496 3.294733 2.800600 2.779500 3.875954 15 H 2.816594 3.842425 2.798603 2.355501 3.858685 16 H 3.423151 4.150969 3.889524 3.844383 4.957684 6 7 8 9 10 6 C 0.000000 7 H 1.084709 0.000000 8 H 1.087095 1.778168 0.000000 9 C 1.398832 2.141472 2.133405 0.000000 10 H 2.113851 2.391246 3.004501 1.092254 0.000000 11 H 2.125141 2.962058 2.399811 1.089142 1.791333 12 C 3.092994 4.006913 3.410570 2.817335 3.605843 13 H 3.463494 4.500176 3.503670 3.102116 4.013026 14 C 2.753477 3.530621 3.435972 2.015187 2.477982 15 H 3.102746 3.596107 3.978162 2.533976 2.638560 16 H 3.489301 4.278122 4.126101 2.384002 2.636954 11 12 13 14 15 11 H 0.000000 12 C 3.115334 0.000000 13 H 3.014534 1.099466 0.000000 14 C 2.517829 1.396401 2.112683 0.000000 15 H 3.301449 2.144943 3.080122 1.090656 0.000000 16 H 2.535848 2.119158 2.438880 1.095725 1.772081 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 -1.598160 0.080892 -0.286721 2 1 0 -1.936788 0.361419 -1.297870 3 6 0 -1.109805 1.128471 0.482659 4 1 0 -0.931755 0.971787 1.543918 5 1 0 -1.523550 2.121327 0.316561 6 6 0 1.138680 1.169380 -0.258352 7 1 0 1.494915 1.978829 0.369728 8 1 0 0.962903 1.533427 -1.267484 9 6 0 1.720518 -0.094674 -0.115650 10 1 0 2.444486 -0.191335 0.696475 11 1 0 2.100761 -0.565097 -1.021380 12 6 0 -0.871078 -1.180914 -0.318352 13 1 0 -0.736086 -1.529569 -1.352297 14 6 0 0.247341 -1.321217 0.505898 15 1 0 0.138299 -1.126425 1.573464 16 1 0 0.821835 -2.245996 0.381990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390701 3.3831448 2.3106744 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 141.9217124570 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.002076 -0.006263 0.001867 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.168580208300 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0081 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 0.052254441 0.023529038 0.026269741 2 1 -0.017259448 -0.003408425 -0.009659644 3 6 -0.033827883 -0.000346695 -0.012603270 4 1 0.013237402 0.004286360 0.006925415 5 1 0.009515101 0.003190278 0.004853274 6 6 0.015655682 0.007827671 0.009625524 7 1 -0.015562619 -0.003939774 -0.010527932 8 1 -0.014351388 -0.003489690 -0.006561505 9 6 0.000720831 -0.021374376 -0.004033299 10 1 -0.011176463 0.005681952 -0.005623756 11 1 -0.015307088 0.005777666 -0.005046406 12 6 0.037867557 -0.043721258 0.013870356 13 1 -0.018154015 0.010152466 -0.008104163 14 6 -0.018236749 0.026059490 -0.006076328 15 1 0.009899200 -0.008155783 0.004833470 16 1 0.004725438 -0.002068918 0.001858520 ------------------------------------------------------------------- Cartesian Forces: Max 0.052254441 RMS 0.016666658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023518144 RMS 0.007890119 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 --- -0.12093 -0.00985 0.00050 0.00490 0.00595 Eigenvalues --- 0.01295 0.01704 0.02140 0.02353 0.02569 Eigenvalues --- 0.02740 0.02827 0.03100 0.03250 0.03433 Eigenvalues --- 0.03712 0.04466 0.04682 0.05133 0.05271 Eigenvalues --- 0.05707 0.06366 0.06762 0.06867 0.07737 Eigenvalues --- 0.09729 0.11132 0.11897 0.19143 0.22115 Eigenvalues --- 0.23209 0.23751 0.23846 0.23896 0.24055 Eigenvalues --- 0.24153 0.25541 0.26112 0.26709 0.29862 Eigenvalues --- 0.32947 0.37859 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 R2 1 0.66660 0.57763 0.16360 -0.15527 -0.13339 R14 D24 D26 A27 D4 1 -0.12981 -0.12966 0.11401 -0.09147 0.08845 RFO step: Lambda0=1.106424341D-03 Lambda=-4.87153851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.04921175 RMS(Int)= 0.00146092 Iteration 2 RMS(Cart)= 0.00124207 RMS(Int)= 0.00092245 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00092245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08366 -0.00199 0.00000 -0.00266 -0.00266 2.08100 R2 2.62384 -0.01596 0.00000 -0.03465 -0.03452 2.58932 R3 2.75265 -0.02352 0.00000 -0.02673 -0.02611 2.72655 R4 2.05496 -0.00278 0.00000 -0.00171 -0.00171 2.05325 R5 2.05671 -0.00284 0.00000 -0.00213 -0.00213 2.05458 R6 4.47449 -0.02250 0.00000 -0.19450 -0.19494 4.27955 R7 2.04980 -0.00252 0.00000 -0.00221 -0.00221 2.04759 R8 2.05431 -0.00258 0.00000 -0.00266 -0.00266 2.05166 R9 2.64341 -0.00474 0.00000 -0.01384 -0.01447 2.62894 R10 2.06406 -0.00192 0.00000 -0.00703 -0.00703 2.05704 R11 2.05818 -0.00220 0.00000 -0.00726 -0.00726 2.05092 R12 3.80815 -0.02077 0.00000 0.14417 0.14422 3.95237 R13 2.07769 -0.00204 0.00000 -0.00280 -0.00280 2.07489 R14 2.63882 -0.00981 0.00000 -0.02331 -0.02283 2.61599 R15 2.06104 -0.00220 0.00000 -0.00652 -0.00652 2.05452 R16 2.07062 -0.00099 0.00000 -0.01017 -0.01017 2.06044 A1 2.00889 0.00394 0.00000 0.02095 0.01968 2.02857 A2 1.93239 0.00155 0.00000 0.01899 0.01753 1.94992 A3 2.08293 0.00646 0.00000 0.01270 0.01286 2.09579 A4 2.08249 0.00608 0.00000 0.02033 0.01993 2.10242 A5 2.06009 0.00535 0.00000 0.01584 0.01570 2.07579 A6 1.74530 -0.00915 0.00000 0.01311 0.01370 1.75900 A7 1.92051 0.00119 0.00000 0.00491 0.00336 1.92386 A8 1.72382 -0.00694 0.00000 -0.04447 -0.04464 1.67918 A9 1.87284 -0.00222 0.00000 -0.03176 -0.03210 1.84074 A10 1.71484 -0.00765 0.00000 -0.05469 -0.05439 1.66046 A11 1.71403 -0.00770 0.00000 -0.03937 -0.03888 1.67515 A12 1.92564 -0.00266 0.00000 0.02281 0.02193 1.94758 A13 1.91847 0.00077 0.00000 0.01319 0.01108 1.92954 A14 2.06993 0.00571 0.00000 0.01572 0.01586 2.08579 A15 2.05395 0.00572 0.00000 0.01771 0.01759 2.07153 A16 2.01697 0.00441 0.00000 0.02555 0.02450 2.04147 A17 2.03833 0.00433 0.00000 0.02834 0.02724 2.06557 A18 1.85188 0.00503 0.00000 -0.00589 -0.00612 1.84577 A19 1.92697 0.00189 0.00000 0.02361 0.02074 1.94771 A20 1.77354 -0.00939 0.00000 -0.04576 -0.04518 1.72835 A21 1.82226 -0.01008 0.00000 -0.04990 -0.04952 1.77274 A22 1.93521 0.00145 0.00000 0.01725 0.01596 1.95117 A23 2.06463 0.00464 0.00000 0.00892 0.00957 2.07420 A24 2.00964 0.00547 0.00000 0.02403 0.02258 2.03222 A25 1.92016 -0.01205 0.00000 -0.05828 -0.05792 1.86223 A26 1.84033 -0.00709 0.00000 -0.05629 -0.05616 1.78418 A27 1.66647 0.00406 0.00000 0.00385 0.00465 1.67112 A28 2.07117 0.00731 0.00000 0.03207 0.02751 2.09868 A29 2.02415 0.00473 0.00000 0.03607 0.03473 2.05888 A30 1.89004 0.00043 0.00000 0.02293 0.02131 1.91134 D1 2.94382 0.00232 0.00000 0.00045 0.00035 2.94417 D2 0.53365 -0.01619 0.00000 -0.06016 -0.06048 0.47317 D3 -1.48840 -0.00971 0.00000 -0.03747 -0.03771 -1.52610 D4 -0.97693 0.01794 0.00000 0.07487 0.07537 -0.90156 D5 2.89608 -0.00057 0.00000 0.01426 0.01453 2.91061 D6 0.87403 0.00591 0.00000 0.03695 0.03731 0.91135 D7 0.09362 -0.00015 0.00000 0.01623 0.01617 0.10979 D8 2.47082 0.01541 0.00000 0.08463 0.08486 2.55568 D9 -2.29978 -0.01600 0.00000 -0.05616 -0.05675 -2.35652 D10 0.07742 -0.00044 0.00000 0.01224 0.01195 0.08937 D11 -3.12393 -0.00169 0.00000 -0.00592 -0.00521 -3.12913 D12 1.21079 0.00079 0.00000 0.00049 0.00005 1.21085 D13 -0.94717 -0.00049 0.00000 -0.00808 -0.00784 -0.95500 D14 -0.99420 -0.00005 0.00000 0.00586 0.00608 -0.98812 D15 -2.94267 0.00242 0.00000 0.01226 0.01134 -2.93132 D16 1.18256 0.00115 0.00000 0.00369 0.00345 1.18601 D17 1.00033 -0.00229 0.00000 -0.01691 -0.01594 0.98439 D18 -0.94814 0.00019 0.00000 -0.01051 -0.01068 -0.95881 D19 -3.10610 -0.00109 0.00000 -0.01908 -0.01857 -3.12466 D20 -1.86497 0.00532 0.00000 0.04803 0.04871 -1.81626 D21 2.10713 -0.00740 0.00000 -0.04926 -0.04967 2.05746 D22 0.08530 -0.00072 0.00000 0.00146 0.00180 0.08710 D23 0.09169 -0.00303 0.00000 0.00370 0.00400 0.09569 D24 -2.21939 -0.01575 0.00000 -0.09359 -0.09438 -2.31377 D25 2.04197 -0.00907 0.00000 -0.04287 -0.04291 1.99905 D26 2.47239 0.01361 0.00000 0.07156 0.07231 2.54470 D27 0.16130 0.00089 0.00000 -0.02573 -0.02607 0.13523 D28 -1.86052 0.00757 0.00000 0.02499 0.02540 -1.83513 D29 0.87432 -0.00241 0.00000 -0.02059 -0.01949 0.85483 D30 -1.37849 0.00123 0.00000 0.01641 0.01517 -1.36332 D31 2.97247 0.00089 0.00000 0.00253 0.00265 2.97512 D32 2.98950 0.00028 0.00000 -0.01554 -0.01477 2.97473 D33 0.73668 0.00392 0.00000 0.02146 0.01989 0.75658 D34 -1.19554 0.00358 0.00000 0.00758 0.00737 -1.18817 D35 -1.28905 -0.00470 0.00000 -0.02439 -0.02294 -1.31199 D36 2.74132 -0.00106 0.00000 0.01261 0.01172 2.75303 D37 0.80909 -0.00139 0.00000 -0.00127 -0.00080 0.80829 D38 -1.17641 -0.00072 0.00000 0.04002 0.03934 -1.13707 D39 0.94381 -0.01529 0.00000 -0.06308 -0.06467 0.87915 D40 -3.04204 -0.00076 0.00000 0.05233 0.05282 -2.98922 D41 1.16950 0.01379 0.00000 0.10805 0.10804 1.27754 D42 -2.99346 -0.00078 0.00000 0.00494 0.00403 -2.98943 D43 -0.69613 0.01374 0.00000 0.12036 0.12152 -0.57461 Item Value Threshold Converged? Maximum Force 0.023518 0.000450 NO RMS Force 0.007890 0.000300 NO Maximum Displacement 0.176575 0.001800 NO RMS Displacement 0.049493 0.001200 NO Predicted change in Energy=-1.935593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340173 1.124970 -0.064368 2 1 0 -0.040147 0.719194 0.886100 3 6 0 1.264408 0.357793 -0.723683 4 1 0 1.549046 0.594791 -1.745139 5 1 0 1.255289 -0.719361 -0.576251 6 6 0 3.181508 1.082964 0.239360 7 1 0 3.831767 0.442672 -0.344801 8 1 0 2.990981 0.645012 1.214357 9 6 0 3.312541 2.464519 0.141850 10 1 0 4.015011 2.842702 -0.598707 11 1 0 3.347298 3.044834 1.058312 12 6 0 0.497707 2.558071 -0.008214 13 1 0 0.314371 2.949078 1.001274 14 6 0 1.531389 3.144598 -0.718024 15 1 0 1.677780 2.907374 -1.768884 16 1 0 1.728123 4.204280 -0.553060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101220 0.000000 3 C 1.370207 2.103301 0.000000 4 H 2.137160 3.076431 1.086536 0.000000 5 H 2.121560 2.426122 1.087236 1.783140 0.000000 6 C 2.857831 3.306003 2.264640 2.615623 2.761144 7 H 3.568669 4.072259 2.596553 2.682332 2.835864 8 H 2.981992 3.049752 2.611426 3.292464 2.842608 9 C 3.266785 3.852347 3.063052 3.188499 3.858114 10 H 4.091522 4.812301 3.708936 3.528228 4.506092 11 H 3.740199 4.112546 3.838505 4.134702 4.606242 12 C 1.442827 2.114368 2.437406 2.824303 3.411475 13 H 2.112730 2.260825 3.254659 3.822286 4.102604 14 C 2.434166 3.305378 2.799570 2.748962 3.876405 15 H 2.805626 3.845562 2.786339 2.316285 3.841104 16 H 3.412825 4.164586 3.878092 3.805460 4.946347 6 7 8 9 10 6 C 0.000000 7 H 1.083538 0.000000 8 H 1.085689 1.782929 0.000000 9 C 1.391176 2.143429 2.136416 0.000000 10 H 2.119849 2.420370 3.027487 1.088537 0.000000 11 H 2.132393 2.995777 2.431142 1.085300 1.797891 12 C 3.072462 3.962848 3.372075 2.820383 3.577866 13 H 3.504764 4.523943 3.538130 3.156331 4.033112 14 C 2.808881 3.568115 3.480293 2.091505 2.504747 15 H 3.102050 3.569654 3.967683 2.553325 2.614602 16 H 3.533110 4.314902 4.169767 2.453578 2.661923 11 12 13 14 15 11 H 0.000000 12 C 3.081329 0.000000 13 H 3.034974 1.097982 0.000000 14 C 2.542214 1.384320 2.115501 0.000000 15 H 3.286217 2.148149 3.087782 1.087204 0.000000 16 H 2.561750 2.126214 2.447485 1.090340 1.778405 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 -1.543810 0.181277 -0.274903 2 1 0 -1.928299 0.485519 -1.260951 3 6 0 -0.985604 1.172064 0.489437 4 1 0 -0.752239 0.995134 1.535762 5 1 0 -1.318455 2.197196 0.346631 6 6 0 1.154206 1.123249 -0.250446 7 1 0 1.502266 1.910870 0.407250 8 1 0 0.941118 1.518451 -1.238945 9 6 0 1.703468 -0.150514 -0.144571 10 1 0 2.405513 -0.319215 0.670037 11 1 0 2.017982 -0.653285 -1.053514 12 6 0 -0.936770 -1.126897 -0.318859 13 1 0 -0.877633 -1.514598 -1.344411 14 6 0 0.146608 -1.388312 0.502296 15 1 0 0.096752 -1.159766 1.564037 16 1 0 0.684396 -2.325506 0.356375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4733890 3.5276212 2.3548708 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 142.5421338313 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 -0.006021 -0.006482 0.027354 Ang= -3.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.150160844285 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0072 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 0.030897491 0.020712859 0.030085815 2 1 -0.014818793 -0.003492212 -0.008344619 3 6 -0.018491171 -0.010428656 -0.019364257 4 1 0.010483082 0.003848999 0.005136977 5 1 0.007578937 0.001922645 0.004100278 6 6 0.014427914 0.007194103 0.008398526 7 1 -0.012518222 -0.002222738 -0.008887973 8 1 -0.011453018 -0.001814709 -0.004750992 9 6 0.004640703 -0.020563568 -0.002136223 10 1 -0.009784691 0.005021249 -0.004693505 11 1 -0.013669813 0.004971914 -0.004433099 12 6 0.033715807 -0.027395876 0.013536223 13 1 -0.016095510 0.008629967 -0.007414274 14 6 -0.017494787 0.022060524 -0.007377150 15 1 0.008486464 -0.006968606 0.004103475 16 1 0.004095606 -0.001475896 0.002040799 ------------------------------------------------------------------- Cartesian Forces: Max 0.033715807 RMS 0.013434253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015802374 RMS 0.005922062 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 --- -0.12084 -0.00038 0.00088 0.00491 0.00593 Eigenvalues --- 0.01278 0.01611 0.01942 0.02357 0.02571 Eigenvalues --- 0.02743 0.02808 0.03085 0.03240 0.03283 Eigenvalues --- 0.03700 0.04405 0.04592 0.05124 0.05294 Eigenvalues --- 0.05578 0.06354 0.06589 0.06780 0.07552 Eigenvalues --- 0.09517 0.11006 0.11782 0.19108 0.22202 Eigenvalues --- 0.23420 0.23751 0.23849 0.23895 0.24055 Eigenvalues --- 0.24151 0.25551 0.26110 0.26703 0.30014 Eigenvalues --- 0.33281 0.38601 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.66884 0.57428 0.16554 -0.15685 -0.13306 R14 R2 D26 D4 A27 1 -0.12950 -0.12628 0.11720 0.09107 -0.08973 RFO step: Lambda0=4.032463047D-04 Lambda=-3.90902656D-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)= 0.05068210 RMS(Int)= 0.00148981 Iteration 2 RMS(Cart)= 0.00133444 RMS(Int)= 0.00094024 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00094024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08100 -0.00080 0.00000 -0.00609 -0.00609 2.07491 R2 2.58932 0.00246 0.00000 0.03149 0.03150 2.62082 R3 2.72655 -0.01091 0.00000 -0.01062 -0.01000 2.71655 R4 2.05325 -0.00124 0.00000 -0.00192 -0.00192 2.05133 R5 2.05458 -0.00141 0.00000 -0.00288 -0.00288 2.05170 R6 4.27955 -0.01580 0.00000 -0.19849 -0.19893 4.08062 R7 2.04759 -0.00141 0.00000 0.00219 0.00219 2.04978 R8 2.05166 -0.00152 0.00000 0.00118 0.00118 2.05283 R9 2.62894 -0.00528 0.00000 -0.02516 -0.02581 2.60313 R10 2.05704 -0.00138 0.00000 -0.00636 -0.00636 2.05067 R11 2.05092 -0.00152 0.00000 -0.00608 -0.00608 2.04484 R12 3.95237 -0.01399 0.00000 0.15306 0.15311 4.10548 R13 2.07489 -0.00106 0.00000 -0.00144 -0.00144 2.07345 R14 2.61599 -0.00575 0.00000 -0.02366 -0.02305 2.59294 R15 2.05452 -0.00130 0.00000 -0.00555 -0.00555 2.04897 R16 2.06044 -0.00039 0.00000 -0.00765 -0.00765 2.05279 A1 2.02857 0.00357 0.00000 0.01292 0.01203 2.04060 A2 1.94992 0.00188 0.00000 0.02432 0.02328 1.97320 A3 2.09579 0.00279 0.00000 -0.00001 0.00053 2.09631 A4 2.10242 0.00421 0.00000 0.00540 0.00522 2.10764 A5 2.07579 0.00426 0.00000 0.00525 0.00530 2.08109 A6 1.75900 -0.00772 0.00000 0.01304 0.01344 1.77244 A7 1.92386 0.00067 0.00000 0.00998 0.00950 1.93336 A8 1.67918 -0.00565 0.00000 -0.02646 -0.02669 1.65249 A9 1.84074 -0.00112 0.00000 -0.02211 -0.02223 1.81851 A10 1.66046 -0.00661 0.00000 -0.03923 -0.03883 1.62163 A11 1.67515 -0.00540 0.00000 -0.01585 -0.01503 1.66013 A12 1.94758 -0.00167 0.00000 0.01337 0.01190 1.95947 A13 1.92954 0.00055 0.00000 0.00249 0.00170 1.93124 A14 2.08579 0.00397 0.00000 0.00964 0.00986 2.09565 A15 2.07153 0.00391 0.00000 0.01226 0.01225 2.08378 A16 2.04147 0.00270 0.00000 0.02879 0.02761 2.06908 A17 2.06557 0.00369 0.00000 0.03188 0.03090 2.09647 A18 1.84577 0.00623 0.00000 0.00812 0.00768 1.85345 A19 1.94771 0.00124 0.00000 0.01476 0.01045 1.95816 A20 1.72835 -0.00815 0.00000 -0.05462 -0.05381 1.67454 A21 1.77274 -0.01003 0.00000 -0.06704 -0.06662 1.70612 A22 1.95117 0.00108 0.00000 0.01348 0.01189 1.96306 A23 2.07420 0.00384 0.00000 0.01377 0.01462 2.08882 A24 2.03222 0.00367 0.00000 0.02026 0.01855 2.05076 A25 1.86223 -0.00921 0.00000 -0.05209 -0.05167 1.81057 A26 1.78418 -0.00697 0.00000 -0.06264 -0.06226 1.72191 A27 1.67112 0.00415 0.00000 0.00430 0.00484 1.67596 A28 2.09868 0.00539 0.00000 0.03043 0.02626 2.12494 A29 2.05888 0.00266 0.00000 0.02632 0.02478 2.08366 A30 1.91134 0.00048 0.00000 0.02001 0.01842 1.92976 D1 2.94417 0.00173 0.00000 -0.00785 -0.00800 2.93618 D2 0.47317 -0.01348 0.00000 -0.04526 -0.04536 0.42781 D3 -1.52610 -0.00871 0.00000 -0.02949 -0.02974 -1.55584 D4 -0.90156 0.01449 0.00000 0.05615 0.05626 -0.84530 D5 2.91061 -0.00071 0.00000 0.01875 0.01889 2.92951 D6 0.91135 0.00406 0.00000 0.03452 0.03451 0.94586 D7 0.10979 -0.00011 0.00000 0.01241 0.01234 0.12213 D8 2.55568 0.01256 0.00000 0.08292 0.08302 2.63870 D9 -2.35652 -0.01296 0.00000 -0.04528 -0.04589 -2.40241 D10 0.08937 -0.00029 0.00000 0.02523 0.02479 0.11416 D11 -3.12913 -0.00058 0.00000 -0.03439 -0.03402 3.12003 D12 1.21085 0.00058 0.00000 -0.02895 -0.02893 1.18191 D13 -0.95500 -0.00027 0.00000 -0.03957 -0.03933 -0.99434 D14 -0.98812 0.00022 0.00000 -0.03329 -0.03322 -1.02134 D15 -2.93132 0.00138 0.00000 -0.02785 -0.02814 -2.95946 D16 1.18601 0.00053 0.00000 -0.03846 -0.03854 1.14747 D17 0.98439 -0.00129 0.00000 -0.03706 -0.03672 0.94767 D18 -0.95881 -0.00013 0.00000 -0.03162 -0.03164 -0.99045 D19 -3.12466 -0.00098 0.00000 -0.04224 -0.04204 3.11648 D20 -1.81626 0.00530 0.00000 0.09185 0.09271 -1.72355 D21 2.05746 -0.00563 0.00000 -0.01728 -0.01755 2.03991 D22 0.08710 0.00062 0.00000 0.04413 0.04475 0.13186 D23 0.09569 -0.00211 0.00000 0.05650 0.05684 0.15253 D24 -2.31377 -0.01304 0.00000 -0.05262 -0.05343 -2.36720 D25 1.99905 -0.00680 0.00000 0.00879 0.00888 2.00793 D26 2.54470 0.01110 0.00000 0.09507 0.09583 2.64053 D27 0.13523 0.00017 0.00000 -0.01405 -0.01443 0.12080 D28 -1.83513 0.00641 0.00000 0.04736 0.04788 -1.78725 D29 0.85483 -0.00065 0.00000 -0.04863 -0.04725 0.80759 D30 -1.36332 0.00147 0.00000 -0.02405 -0.02499 -1.38832 D31 2.97512 0.00118 0.00000 -0.03396 -0.03372 2.94140 D32 2.97473 0.00107 0.00000 -0.03744 -0.03705 2.93769 D33 0.75658 0.00318 0.00000 -0.01286 -0.01479 0.74178 D34 -1.18817 0.00290 0.00000 -0.02277 -0.02352 -1.21169 D35 -1.31199 -0.00273 0.00000 -0.05599 -0.05395 -1.36595 D36 2.75303 -0.00061 0.00000 -0.03141 -0.03170 2.72134 D37 0.80829 -0.00090 0.00000 -0.04132 -0.04043 0.76786 D38 -1.13707 0.00045 0.00000 0.04647 0.04603 -1.09104 D39 0.87915 -0.01265 0.00000 -0.05805 -0.05934 0.81981 D40 -2.98922 0.00002 0.00000 0.06225 0.06261 -2.92661 D41 1.27754 0.01271 0.00000 0.11742 0.11753 1.39507 D42 -2.98943 -0.00038 0.00000 0.01291 0.01216 -2.97727 D43 -0.57461 0.01228 0.00000 0.13320 0.13411 -0.44050 Item Value Threshold Converged? Maximum Force 0.015802 0.000450 NO RMS Force 0.005922 0.000300 NO Maximum Displacement 0.187905 0.001800 NO RMS Displacement 0.051118 0.001200 NO Predicted change in Energy=-1.366033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380079 1.135772 -0.038080 2 1 0 -0.039031 0.711653 0.883911 3 6 0 1.332239 0.376866 -0.702068 4 1 0 1.648481 0.638370 -1.707033 5 1 0 1.343714 -0.699800 -0.562679 6 6 0 3.155479 1.051858 0.237644 7 1 0 3.771913 0.378217 -0.347838 8 1 0 2.930225 0.619086 1.208234 9 6 0 3.325795 2.414406 0.128051 10 1 0 3.978446 2.794471 -0.651173 11 1 0 3.346816 3.032168 1.016210 12 6 0 0.500931 2.567571 0.005031 13 1 0 0.268560 2.978491 0.995508 14 6 0 1.483449 3.188739 -0.724032 15 1 0 1.666789 2.939411 -1.763195 16 1 0 1.703360 4.236211 -0.538369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097997 0.000000 3 C 1.386877 2.123156 0.000000 4 H 2.154451 3.092904 1.085517 0.000000 5 H 2.138486 2.448838 1.085713 1.786932 0.000000 6 C 2.790325 3.276934 2.159370 2.494752 2.644110 7 H 3.489180 4.018915 2.465256 2.534572 2.665413 8 H 2.885049 2.988350 2.502295 3.184654 2.718936 9 C 3.215548 3.846134 2.968995 3.055359 3.755534 10 H 4.009415 4.778570 3.584663 3.345497 4.377165 11 H 3.675510 4.106855 3.749884 4.003832 4.520277 12 C 1.437536 2.123304 2.447498 2.823092 3.421738 13 H 2.115739 2.290332 3.283539 3.831981 4.136874 14 C 2.429533 3.322557 2.816021 2.738231 3.894393 15 H 2.807981 3.857447 2.793663 2.301800 3.845709 16 H 3.407944 4.181066 3.880602 3.783286 4.949156 6 7 8 9 10 6 C 0.000000 7 H 1.084699 0.000000 8 H 1.086313 1.785445 0.000000 9 C 1.377518 2.138120 2.132239 0.000000 10 H 2.122256 2.443962 3.047698 1.085169 0.000000 11 H 2.136447 3.014099 2.456296 1.082081 1.798784 12 C 3.065635 3.951848 3.338526 2.831686 3.546152 13 H 3.552545 4.565028 3.563215 3.227593 4.063087 14 C 2.878674 3.643847 3.525610 2.172527 2.527007 15 H 3.127685 3.604788 3.976125 2.569969 2.569311 16 H 3.584822 4.381704 4.199930 2.528910 2.695803 11 12 13 14 15 11 H 0.000000 12 C 3.055715 0.000000 13 H 3.078794 1.097222 0.000000 14 C 2.554427 1.372124 2.115887 0.000000 15 H 3.249029 2.150375 3.093059 1.084268 0.000000 16 H 2.562691 2.127317 2.448119 1.086291 1.784160 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 -1.464086 0.417997 -0.260593 2 1 0 -1.858841 0.800216 -1.211211 3 6 0 -0.715856 1.297525 0.507527 4 1 0 -0.456579 1.056224 1.533635 5 1 0 -0.868219 2.366043 0.389932 6 6 0 1.273370 0.958595 -0.261227 7 1 0 1.713273 1.702486 0.394276 8 1 0 1.072112 1.382333 -1.241032 9 6 0 1.653956 -0.361486 -0.160755 10 1 0 2.284193 -0.657627 0.671527 11 1 0 1.859216 -0.936897 -1.053879 12 6 0 -1.106396 -0.973136 -0.318198 13 1 0 -1.174319 -1.381972 -1.334139 14 6 0 -0.107968 -1.452058 0.492048 15 1 0 -0.066237 -1.212187 1.548627 16 1 0 0.297282 -2.443248 0.309446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3898011 3.6468193 2.3808191 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 142.8899140956 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996923 -0.005653 -0.007742 0.077799 Ang= -8.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.137555653412 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 0.033937153 0.008169486 0.017917858 2 1 -0.011888819 -0.003252438 -0.008222718 3 6 -0.024992690 -0.000004434 -0.009276918 4 1 0.006842839 0.003453178 0.003911848 5 1 0.005124169 0.001695887 0.003711354 6 6 0.011141772 -0.003113372 0.007988928 7 1 -0.009317934 -0.001247904 -0.007444753 8 1 -0.008114526 -0.000687624 -0.002819677 9 6 0.006234046 -0.007929831 -0.002531506 10 1 -0.007346697 0.003945210 -0.003746648 11 1 -0.011978518 0.003947169 -0.003147211 12 6 0.026220553 -0.024264003 0.014721260 13 1 -0.014149439 0.006939319 -0.006757922 14 6 -0.011663648 0.018997960 -0.009062044 15 1 0.006934032 -0.006048130 0.003294765 16 1 0.003017707 -0.000600473 0.001463383 ------------------------------------------------------------------- Cartesian Forces: Max 0.033937153 RMS 0.011026817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012529628 RMS 0.004756931 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 --- -0.12075 -0.00320 0.00252 0.00490 0.00590 Eigenvalues --- 0.01304 0.01640 0.01959 0.02372 0.02572 Eigenvalues --- 0.02758 0.02832 0.03070 0.03162 0.03320 Eigenvalues --- 0.03702 0.04456 0.04650 0.05157 0.05209 Eigenvalues --- 0.05701 0.06302 0.06450 0.06691 0.07490 Eigenvalues --- 0.09277 0.10838 0.11707 0.19121 0.22336 Eigenvalues --- 0.23601 0.23754 0.23861 0.23909 0.24053 Eigenvalues --- 0.24155 0.25575 0.26109 0.26699 0.30282 Eigenvalues --- 0.33904 0.38649 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.66520 0.57643 0.16611 -0.15596 -0.13584 R14 R2 D26 D4 A27 1 -0.12981 -0.12752 0.12060 0.09257 -0.08835 RFO step: Lambda0=1.199218718D-04 Lambda=-2.81967672D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.06778376 RMS(Int)= 0.00315006 Iteration 2 RMS(Cart)= 0.00315945 RMS(Int)= 0.00143651 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00143650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07491 -0.00111 0.00000 -0.01114 -0.01114 2.06378 R2 2.62082 -0.01253 0.00000 0.02146 0.02215 2.64297 R3 2.71655 -0.00822 0.00000 -0.02119 -0.02110 2.69545 R4 2.05133 -0.00080 0.00000 -0.00679 -0.00679 2.04454 R5 2.05170 -0.00115 0.00000 -0.00860 -0.00860 2.04310 R6 4.08062 -0.00984 0.00000 0.07937 0.07928 4.15990 R7 2.04978 -0.00050 0.00000 -0.00747 -0.00747 2.04232 R8 2.05283 -0.00056 0.00000 -0.00884 -0.00884 2.04399 R9 2.60313 0.00313 0.00000 0.02147 0.02142 2.62455 R10 2.05067 -0.00035 0.00000 0.00093 0.00093 2.05160 R11 2.04484 -0.00056 0.00000 0.00077 0.00077 2.04561 R12 4.10548 -0.01091 0.00000 -0.18022 -0.18020 3.92528 R13 2.07345 -0.00051 0.00000 -0.01009 -0.01009 2.06336 R14 2.59294 0.00014 0.00000 0.04709 0.04646 2.63940 R15 2.04897 -0.00059 0.00000 -0.00121 -0.00121 2.04776 R16 2.05279 0.00028 0.00000 -0.00022 -0.00022 2.05257 A1 2.04060 0.00177 0.00000 0.01620 0.01234 2.05294 A2 1.97320 0.00128 0.00000 0.04492 0.04110 2.01430 A3 2.09631 0.00356 0.00000 0.00895 0.00936 2.10567 A4 2.10764 0.00261 0.00000 0.01398 0.01125 2.11889 A5 2.08109 0.00212 0.00000 0.01406 0.01166 2.09276 A6 1.77244 -0.00388 0.00000 -0.03734 -0.03722 1.73522 A7 1.93336 0.00101 0.00000 0.03912 0.03741 1.97077 A8 1.65249 -0.00431 0.00000 -0.07179 -0.07249 1.58000 A9 1.81851 -0.00149 0.00000 -0.00445 -0.00348 1.81503 A10 1.62163 -0.00342 0.00000 -0.04440 -0.04293 1.57871 A11 1.66013 -0.00359 0.00000 -0.05030 -0.04991 1.61022 A12 1.95947 -0.00296 0.00000 -0.03314 -0.03411 1.92536 A13 1.93124 0.00042 0.00000 0.04043 0.03712 1.96836 A14 2.09565 0.00251 0.00000 0.01554 0.01176 2.10741 A15 2.08378 0.00299 0.00000 0.02370 0.02174 2.10552 A16 2.06908 0.00265 0.00000 0.01437 0.01501 2.08409 A17 2.09647 0.00218 0.00000 0.01478 0.01581 2.11229 A18 1.85345 0.00372 0.00000 0.05991 0.05880 1.91225 A19 1.95816 0.00041 0.00000 0.00904 0.00523 1.96338 A20 1.67454 -0.00658 0.00000 -0.06672 -0.06716 1.60739 A21 1.70612 -0.00685 0.00000 -0.06654 -0.06577 1.64035 A22 1.96306 0.00158 0.00000 0.04956 0.04657 2.00963 A23 2.08882 0.00248 0.00000 0.01709 0.01624 2.10506 A24 2.05076 0.00248 0.00000 0.00488 0.00131 2.05207 A25 1.81057 -0.00746 0.00000 -0.03192 -0.03269 1.77788 A26 1.72191 -0.00535 0.00000 -0.05963 -0.06107 1.66084 A27 1.67596 0.00375 0.00000 0.05975 0.06045 1.73641 A28 2.12494 0.00261 0.00000 -0.00984 -0.01211 2.11282 A29 2.08366 0.00236 0.00000 0.00482 0.00492 2.08858 A30 1.92976 0.00044 0.00000 0.02680 0.02797 1.95773 D1 2.93618 -0.00020 0.00000 -0.01788 -0.01741 2.91876 D2 0.42781 -0.01065 0.00000 -0.14974 -0.15031 0.27750 D3 -1.55584 -0.00707 0.00000 -0.12466 -0.12532 -1.68116 D4 -0.84530 0.01108 0.00000 0.11324 0.11303 -0.73228 D5 2.92951 0.00064 0.00000 -0.01862 -0.01987 2.90964 D6 0.94586 0.00421 0.00000 0.00646 0.00512 0.95098 D7 0.12213 -0.00039 0.00000 -0.03174 -0.03213 0.08999 D8 2.63870 0.01046 0.00000 0.07975 0.08107 2.71977 D9 -2.40241 -0.01139 0.00000 -0.14897 -0.15037 -2.55279 D10 0.11416 -0.00055 0.00000 -0.03749 -0.03717 0.07699 D11 3.12003 -0.00060 0.00000 0.09187 0.09001 -3.07314 D12 1.18191 -0.00031 0.00000 0.06073 0.05909 1.24100 D13 -0.99434 -0.00057 0.00000 0.07465 0.07206 -0.92228 D14 -1.02134 -0.00003 0.00000 0.07674 0.07728 -0.94406 D15 -2.95946 0.00026 0.00000 0.04560 0.04636 -2.91310 D16 1.14747 0.00000 0.00000 0.05952 0.05933 1.20680 D17 0.94767 -0.00059 0.00000 0.09477 0.09453 1.04220 D18 -0.99045 -0.00030 0.00000 0.06363 0.06361 -0.92684 D19 3.11648 -0.00057 0.00000 0.07755 0.07658 -3.09012 D20 -1.72355 0.00352 0.00000 -0.05107 -0.05149 -1.77503 D21 2.03991 -0.00579 0.00000 -0.12096 -0.12145 1.91845 D22 0.13186 -0.00091 0.00000 -0.08735 -0.08869 0.04317 D23 0.15253 -0.00159 0.00000 -0.12400 -0.12466 0.02787 D24 -2.36720 -0.01090 0.00000 -0.19390 -0.19463 -2.56183 D25 2.00793 -0.00602 0.00000 -0.16028 -0.16187 1.84607 D26 2.64053 0.00854 0.00000 0.02465 0.02540 2.66593 D27 0.12080 -0.00077 0.00000 -0.04525 -0.04457 0.07623 D28 -1.78725 0.00411 0.00000 -0.01163 -0.01181 -1.79906 D29 0.80759 -0.00143 0.00000 0.07062 0.07203 0.87962 D30 -1.38832 0.00063 0.00000 0.11752 0.11687 -1.27145 D31 2.94140 0.00034 0.00000 0.08811 0.08886 3.03026 D32 2.93769 -0.00010 0.00000 0.07725 0.07664 3.01433 D33 0.74178 0.00196 0.00000 0.12415 0.12148 0.86326 D34 -1.21169 0.00167 0.00000 0.09474 0.09347 -1.11822 D35 -1.36595 -0.00214 0.00000 0.06213 0.06452 -1.30143 D36 2.72134 -0.00008 0.00000 0.10903 0.10935 2.83069 D37 0.76786 -0.00037 0.00000 0.07961 0.08135 0.84921 D38 -1.09104 -0.00030 0.00000 -0.01726 -0.01638 -1.10742 D39 0.81981 -0.01138 0.00000 -0.12139 -0.12047 0.69934 D40 -2.92661 -0.00098 0.00000 -0.07121 -0.07053 -2.99714 D41 1.39507 0.01077 0.00000 0.11535 0.11531 1.51038 D42 -2.97727 -0.00031 0.00000 0.01123 0.01122 -2.96605 D43 -0.44050 0.01008 0.00000 0.06140 0.06116 -0.37934 Item Value Threshold Converged? Maximum Force 0.012530 0.000450 NO RMS Force 0.004757 0.000300 NO Maximum Displacement 0.276077 0.001800 NO RMS Displacement 0.067510 0.001200 NO Predicted change in Energy=-1.572961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405362 1.146875 0.015287 2 1 0 -0.076025 0.710515 0.893095 3 6 0 1.307653 0.347616 -0.694030 4 1 0 1.662862 0.633004 -1.675326 5 1 0 1.319482 -0.721965 -0.536642 6 6 0 3.191021 1.039751 0.211348 7 1 0 3.756030 0.414009 -0.464839 8 1 0 2.969944 0.549380 1.149748 9 6 0 3.280291 2.423888 0.139886 10 1 0 3.905742 2.879153 -0.621823 11 1 0 3.200723 3.034806 1.029962 12 6 0 0.554733 2.565174 0.040753 13 1 0 0.251191 3.046979 0.972386 14 6 0 1.549205 3.189284 -0.715763 15 1 0 1.780576 2.854338 -1.720017 16 1 0 1.738456 4.250684 -0.583899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092104 0.000000 3 C 1.398597 2.136639 0.000000 4 H 2.168765 3.102664 1.081925 0.000000 5 H 2.152395 2.458371 1.081163 1.802901 0.000000 6 C 2.794603 3.353619 2.201325 2.461758 2.676899 7 H 3.463320 4.076340 2.459977 2.427878 2.689305 8 H 2.867243 3.061007 2.490670 3.113921 2.680346 9 C 3.148253 3.842893 2.982888 3.019659 3.768137 10 H 3.957190 4.780422 3.628217 3.344483 4.434416 11 H 3.522483 4.019719 3.711718 3.930936 4.484043 12 C 1.426370 2.136376 2.454457 2.811789 3.423961 13 H 2.133120 2.360598 3.343593 3.851035 4.198017 14 C 2.452395 3.372550 2.851999 2.732809 3.922082 15 H 2.796054 3.856332 2.749539 2.224900 3.795119 16 H 3.430713 4.243424 3.928316 3.779489 4.990492 6 7 8 9 10 6 C 0.000000 7 H 1.080748 0.000000 8 H 1.081634 1.800874 0.000000 9 C 1.388853 2.152123 2.151725 0.000000 10 H 2.142056 2.474670 3.072788 1.085659 0.000000 11 H 2.156495 3.067796 2.498990 1.082491 1.802685 12 C 3.050580 3.889915 3.335648 2.731017 3.430285 13 H 3.640157 4.613246 3.696090 3.202615 3.990665 14 C 2.859298 3.554601 3.530967 2.077167 2.378712 15 H 3.002042 3.381286 3.868201 2.427689 2.392274 16 H 3.612819 4.336456 4.268694 2.497660 2.565086 11 12 13 14 15 11 H 0.000000 12 C 2.863626 0.000000 13 H 2.950119 1.091885 0.000000 14 C 2.408097 1.396712 2.134230 0.000000 15 H 3.100285 2.164859 3.102444 1.083626 0.000000 16 H 2.494220 2.152286 2.466351 1.086175 1.800644 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 -1.498995 0.154972 -0.273149 2 1 0 -2.038402 0.439386 -1.179151 3 6 0 -0.956022 1.180722 0.507295 4 1 0 -0.591693 0.994480 1.508864 5 1 0 -1.284512 2.200421 0.361625 6 6 0 1.104863 1.169707 -0.266311 7 1 0 1.388789 1.922756 0.455021 8 1 0 0.797136 1.591910 -1.213402 9 6 0 1.637158 -0.111485 -0.202102 10 1 0 2.326123 -0.363038 0.598338 11 1 0 1.819952 -0.685431 -1.101523 12 6 0 -0.892554 -1.135746 -0.301600 13 1 0 -0.960438 -1.659255 -1.257395 14 6 0 0.199872 -1.426514 0.518682 15 1 0 0.243031 -1.067662 1.540254 16 1 0 0.734085 -2.363507 0.390484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420995 3.7396944 2.4082551 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 143.1793787111 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996228 0.006404 -0.007475 -0.086217 Ang= 9.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.124043347711 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0059 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 0.034371727 0.002155773 0.005121267 2 1 -0.009057493 -0.001635523 -0.005737745 3 6 -0.019796234 0.012941766 0.004052934 4 1 0.003370001 0.001583233 0.002047011 5 1 0.003009747 0.000969378 0.001879904 6 6 0.001322438 0.004624068 0.000504602 7 1 -0.004385810 -0.000341381 -0.003432064 8 1 -0.004652720 0.000090110 -0.001335787 9 6 -0.000846362 -0.007724535 -0.003980622 10 1 -0.002442712 0.000525831 -0.001557428 11 1 -0.004919239 -0.000268190 -0.000240708 12 6 0.027230073 -0.012376811 0.002025037 13 1 -0.011243104 0.004461914 -0.005961650 14 6 -0.015427758 -0.001028177 0.004357526 15 1 0.002222321 -0.002383474 0.001146256 16 1 0.001245123 -0.001593983 0.001111464 ------------------------------------------------------------------- Cartesian Forces: Max 0.034371727 RMS 0.008515236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022563174 RMS 0.004371778 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 --- -0.12034 -0.00617 0.00373 0.00495 0.00611 Eigenvalues --- 0.01270 0.01606 0.02210 0.02375 0.02552 Eigenvalues --- 0.02724 0.02795 0.03095 0.03272 0.03607 Eigenvalues --- 0.03677 0.04431 0.04622 0.05048 0.05087 Eigenvalues --- 0.05462 0.06229 0.06301 0.06560 0.07466 Eigenvalues --- 0.09080 0.10515 0.11589 0.19190 0.22357 Eigenvalues --- 0.23625 0.23753 0.23859 0.23926 0.24074 Eigenvalues --- 0.24196 0.25573 0.26106 0.26691 0.30271 Eigenvalues --- 0.33809 0.39423 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 R2 1 0.66026 0.58307 0.16784 -0.15890 -0.13211 D24 R14 D26 D4 A27 1 -0.13117 -0.12980 0.12290 0.09358 -0.09153 RFO step: Lambda0=1.144398577D-04 Lambda=-1.75332401D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.09100996 RMS(Int)= 0.00575375 Iteration 2 RMS(Cart)= 0.00665290 RMS(Int)= 0.00163570 Iteration 3 RMS(Cart)= 0.00002662 RMS(Int)= 0.00163550 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00163550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06378 0.00003 0.00000 -0.00112 -0.00112 2.06266 R2 2.64297 -0.02256 0.00000 -0.08921 -0.08871 2.55425 R3 2.69545 -0.01251 0.00000 -0.01951 -0.01802 2.67743 R4 2.04454 -0.00033 0.00000 0.00765 0.00765 2.05219 R5 2.04310 -0.00065 0.00000 0.00491 0.00491 2.04801 R6 4.15990 -0.01144 0.00000 -0.14454 -0.14452 4.01538 R7 2.04232 0.00005 0.00000 0.00507 0.00507 2.04739 R8 2.04399 -0.00025 0.00000 0.00248 0.00248 2.04648 R9 2.62455 -0.00812 0.00000 -0.03979 -0.04124 2.58331 R10 2.05160 -0.00009 0.00000 -0.00033 -0.00033 2.05127 R11 2.04561 0.00001 0.00000 0.00556 0.00556 2.05117 R12 3.92528 -0.00758 0.00000 0.06016 0.05910 3.98437 R13 2.06336 0.00001 0.00000 -0.00071 -0.00071 2.06265 R14 2.63940 -0.01637 0.00000 -0.11236 -0.11132 2.52809 R15 2.04776 0.00015 0.00000 0.01059 0.01059 2.05834 R16 2.05257 -0.00121 0.00000 -0.00290 -0.00290 2.04967 A1 2.05294 0.00129 0.00000 0.03629 0.03053 2.08347 A2 2.01430 0.00032 0.00000 0.03368 0.02817 2.04247 A3 2.10567 0.00223 0.00000 0.01022 0.00666 2.11234 A4 2.11889 0.00096 0.00000 0.02277 0.02224 2.14113 A5 2.09276 0.00067 0.00000 0.01235 0.01255 2.10530 A6 1.73522 -0.00056 0.00000 0.02917 0.02945 1.76467 A7 1.97077 0.00050 0.00000 -0.00205 -0.00465 1.96612 A8 1.58000 -0.00253 0.00000 -0.06887 -0.06857 1.51143 A9 1.81503 -0.00149 0.00000 -0.03497 -0.03555 1.77948 A10 1.57871 -0.00099 0.00000 -0.04155 -0.04039 1.53831 A11 1.61022 -0.00145 0.00000 -0.07102 -0.06888 1.54133 A12 1.92536 -0.00223 0.00000 0.02664 0.02346 1.94882 A13 1.96836 0.00034 0.00000 0.01759 0.01455 1.98291 A14 2.10741 0.00066 0.00000 0.00428 0.00450 2.11190 A15 2.10552 0.00124 0.00000 0.01714 0.01654 2.12206 A16 2.08409 0.00087 0.00000 0.00596 0.00593 2.09002 A17 2.11229 0.00018 0.00000 -0.02267 -0.02214 2.09015 A18 1.91225 -0.00085 0.00000 -0.03882 -0.04361 1.86864 A19 1.96338 0.00062 0.00000 0.03299 0.03262 1.99601 A20 1.60739 -0.00120 0.00000 -0.00295 -0.00076 1.60663 A21 1.64035 -0.00112 0.00000 0.01900 0.01981 1.66016 A22 2.00963 0.00092 0.00000 0.02177 0.01607 2.02570 A23 2.10506 0.00036 0.00000 -0.01438 -0.01651 2.08854 A24 2.05207 0.00233 0.00000 0.06833 0.06398 2.11606 A25 1.77788 -0.00186 0.00000 -0.01466 -0.01500 1.76289 A26 1.66084 -0.00289 0.00000 -0.08580 -0.08578 1.57506 A27 1.73641 0.00140 0.00000 0.01930 0.01990 1.75631 A28 2.11282 0.00065 0.00000 0.01800 0.01556 2.12838 A29 2.08858 0.00055 0.00000 0.02952 0.02885 2.11743 A30 1.95773 0.00059 0.00000 -0.00656 -0.00726 1.95047 D1 2.91876 -0.00165 0.00000 -0.09212 -0.09215 2.82661 D2 0.27750 -0.00673 0.00000 -0.16822 -0.16837 0.10912 D3 -1.68116 -0.00480 0.00000 -0.15058 -0.15048 -1.83164 D4 -0.73228 0.00667 0.00000 0.08962 0.09044 -0.64184 D5 2.90964 0.00159 0.00000 0.01352 0.01422 2.92386 D6 0.95098 0.00352 0.00000 0.03116 0.03211 0.98310 D7 0.08999 -0.00050 0.00000 -0.04205 -0.04047 0.04953 D8 2.71977 0.00752 0.00000 0.13224 0.13216 2.85193 D9 -2.55279 -0.00890 0.00000 -0.22091 -0.21978 -2.77257 D10 0.07699 -0.00088 0.00000 -0.04662 -0.04716 0.02983 D11 -3.07314 -0.00024 0.00000 0.11614 0.11728 -2.95586 D12 1.24100 -0.00049 0.00000 0.10223 0.10194 1.34295 D13 -0.92228 -0.00052 0.00000 0.10893 0.10956 -0.81272 D14 -0.94406 0.00017 0.00000 0.12883 0.12887 -0.81519 D15 -2.91310 -0.00009 0.00000 0.11493 0.11353 -2.79957 D16 1.20680 -0.00012 0.00000 0.12163 0.12115 1.32795 D17 1.04220 -0.00019 0.00000 0.10347 0.10510 1.14730 D18 -0.92684 -0.00044 0.00000 0.08956 0.08976 -0.83708 D19 -3.09012 -0.00047 0.00000 0.09627 0.09738 -2.99274 D20 -1.77503 0.00126 0.00000 -0.10517 -0.10428 -1.87931 D21 1.91845 -0.00237 0.00000 -0.14883 -0.14883 1.76962 D22 0.04317 -0.00038 0.00000 -0.13190 -0.13130 -0.08813 D23 0.02787 -0.00122 0.00000 -0.13729 -0.13719 -0.10932 D24 -2.56183 -0.00485 0.00000 -0.18095 -0.18174 -2.74358 D25 1.84607 -0.00286 0.00000 -0.16402 -0.16421 1.68186 D26 2.66593 0.00404 0.00000 -0.04241 -0.04132 2.62461 D27 0.07623 0.00041 0.00000 -0.08607 -0.08587 -0.00964 D28 -1.79906 0.00240 0.00000 -0.06914 -0.06834 -1.86739 D29 0.87962 -0.00044 0.00000 0.11920 0.11970 0.99932 D30 -1.27145 0.00022 0.00000 0.13052 0.12966 -1.14179 D31 3.03026 0.00002 0.00000 0.15298 0.15282 -3.10010 D32 3.01433 -0.00025 0.00000 0.11401 0.11485 3.12918 D33 0.86326 0.00041 0.00000 0.12533 0.12482 0.98808 D34 -1.11822 0.00021 0.00000 0.14779 0.14798 -0.97024 D35 -1.30143 0.00018 0.00000 0.14820 0.14907 -1.15236 D36 2.83069 0.00085 0.00000 0.15952 0.15903 2.98972 D37 0.84921 0.00064 0.00000 0.18198 0.18220 1.03141 D38 -1.10742 -0.00088 0.00000 0.01694 0.01660 -1.09082 D39 0.69934 -0.00542 0.00000 -0.09122 -0.09262 0.60672 D40 -2.99714 -0.00157 0.00000 -0.00890 -0.00958 -3.00673 D41 1.51038 0.00691 0.00000 0.18145 0.18328 1.69366 D42 -2.96605 0.00237 0.00000 0.07329 0.07406 -2.89199 D43 -0.37934 0.00622 0.00000 0.15561 0.15709 -0.22225 Item Value Threshold Converged? Maximum Force 0.022563 0.000450 NO RMS Force 0.004372 0.000300 NO Maximum Displacement 0.360488 0.001800 NO RMS Displacement 0.092064 0.001200 NO Predicted change in Energy=-1.400399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475072 1.175634 0.076799 2 1 0 -0.098069 0.743152 0.898910 3 6 0 1.325149 0.391805 -0.623162 4 1 0 1.701313 0.665079 -1.604567 5 1 0 1.367123 -0.675979 -0.442564 6 6 0 3.200299 1.040848 0.136799 7 1 0 3.676975 0.476308 -0.655601 8 1 0 3.004902 0.457438 1.027994 9 6 0 3.283333 2.404738 0.177805 10 1 0 3.916762 2.927381 -0.532049 11 1 0 3.142739 2.924929 1.120038 12 6 0 0.588721 2.587524 0.044032 13 1 0 0.130406 3.124989 0.876180 14 6 0 1.529263 3.158589 -0.716883 15 1 0 1.830671 2.736268 -1.674597 16 1 0 1.722587 4.224787 -0.669010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091511 0.000000 3 C 1.351652 2.113219 0.000000 4 H 2.142738 3.084034 1.085971 0.000000 5 H 2.119897 2.441367 1.083762 1.805650 0.000000 6 C 2.729218 3.398333 2.124849 2.328200 2.577536 7 H 3.358221 4.091291 2.353567 2.199866 2.590090 8 H 2.796537 3.118769 2.356309 2.944968 2.475782 9 C 3.067121 3.835979 2.920262 2.950602 3.680698 10 H 3.909546 4.789297 3.626831 3.343131 4.415074 11 H 3.356312 3.913040 3.571987 3.822055 4.308257 12 C 1.416836 2.145741 2.410115 2.766141 3.390153 13 H 2.134898 2.392877 3.338522 3.830536 4.209027 14 C 2.381882 3.330665 2.775885 2.652391 3.847786 15 H 2.709356 3.783580 2.618697 2.076406 3.657350 16 H 3.377849 4.230242 3.853805 3.680658 4.918856 6 7 8 9 10 6 C 0.000000 7 H 1.083431 0.000000 8 H 1.082948 1.812880 0.000000 9 C 1.367030 2.137373 2.142971 0.000000 10 H 2.125955 2.465872 3.060367 1.085487 0.000000 11 H 2.125989 3.071489 2.473051 1.085434 1.824421 12 C 3.036635 3.805789 3.367993 2.704115 3.394588 13 H 3.783460 4.684017 3.924487 3.308691 4.044583 14 C 2.829480 3.436721 3.538124 2.108440 2.405779 15 H 2.833987 3.091053 3.725034 2.377295 2.386151 16 H 3.601448 4.227399 4.326323 2.542755 2.552729 11 12 13 14 15 11 H 0.000000 12 C 2.791887 0.000000 13 H 3.028801 1.091509 0.000000 14 C 2.456049 1.337806 2.120325 0.000000 15 H 3.093072 2.125617 3.090059 1.089228 0.000000 16 H 2.628147 2.115351 2.476330 1.084640 1.799604 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 -1.367398 0.481075 -0.283699 2 1 0 -1.942645 0.871611 -1.125108 3 6 0 -0.632582 1.330523 0.468264 4 1 0 -0.276276 1.075629 1.461948 5 1 0 -0.689080 2.400717 0.306914 6 6 0 1.330690 0.885813 -0.212013 7 1 0 1.711999 1.478277 0.611038 8 1 0 1.119015 1.465271 -1.102068 9 6 0 1.551090 -0.462054 -0.270771 10 1 0 2.200381 -0.934020 0.459948 11 1 0 1.506259 -0.974087 -1.226794 12 6 0 -1.115151 -0.913039 -0.268088 13 1 0 -1.479093 -1.475933 -1.129533 14 6 0 -0.158105 -1.403871 0.527445 15 1 0 0.055621 -0.973628 1.505008 16 1 0 0.142551 -2.444522 0.471815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4927817 3.8747755 2.4857224 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 144.5954751717 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993260 0.000193 -0.006427 0.115728 Ang= 13.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.118149194910 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0056 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 -0.009554141 0.005005895 0.020690159 2 1 -0.004606547 -0.000307254 -0.001170074 3 6 0.003615957 -0.019458149 -0.019253776 4 1 0.001041378 0.000548127 -0.000324756 5 1 0.000991119 -0.001029593 -0.000542377 6 6 0.007932671 -0.010563220 0.002683675 7 1 0.000660377 -0.000386692 -0.000254466 8 1 -0.001650459 0.000163611 0.000379316 9 6 0.010134694 0.002766693 0.003766855 10 1 -0.004561886 0.002836645 -0.001090416 11 1 -0.003161399 0.002489090 -0.002596888 12 6 -0.020552831 -0.015078262 0.030273248 13 1 -0.005472565 0.003024964 -0.002955248 14 6 0.020464202 0.029443541 -0.030857969 15 1 0.002548924 -0.000391047 0.000426593 16 1 0.002170505 0.000935653 0.000826123 ------------------------------------------------------------------- Cartesian Forces: Max 0.030857969 RMS 0.010763775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043752652 RMS 0.006215840 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 --- -0.12014 -0.00781 0.00336 0.00516 0.00666 Eigenvalues --- 0.01080 0.01470 0.02114 0.02332 0.02548 Eigenvalues --- 0.02719 0.02785 0.03076 0.03233 0.03591 Eigenvalues --- 0.03709 0.04407 0.04572 0.04743 0.05029 Eigenvalues --- 0.05413 0.06058 0.06208 0.06450 0.07284 Eigenvalues --- 0.08850 0.10184 0.11461 0.19533 0.22662 Eigenvalues --- 0.23708 0.23752 0.23858 0.23953 0.24106 Eigenvalues --- 0.24340 0.25576 0.26106 0.26679 0.30480 Eigenvalues --- 0.33735 0.42546 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 R2 1 -0.66129 -0.58342 -0.16668 0.15738 0.13403 D24 D26 R14 D4 A27 1 0.13278 -0.12341 0.12229 -0.09705 0.08963 RFO step: Lambda0=1.335238211D-06 Lambda=-1.97991155D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.08425505 RMS(Int)= 0.00523581 Iteration 2 RMS(Cart)= 0.00521263 RMS(Int)= 0.00167835 Iteration 3 RMS(Cart)= 0.00002158 RMS(Int)= 0.00167815 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00167815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00166 0.00000 -0.00710 -0.00710 2.05556 R2 2.55425 0.02770 0.00000 0.10195 0.10276 2.65701 R3 2.67743 0.01060 0.00000 -0.05128 -0.05077 2.62666 R4 2.05219 0.00079 0.00000 -0.00444 -0.00444 2.04775 R5 2.04801 0.00096 0.00000 -0.00490 -0.00490 2.04311 R6 4.01538 0.00958 0.00000 0.08568 0.08498 4.10036 R7 2.04739 0.00068 0.00000 -0.00027 -0.00027 2.04712 R8 2.04648 0.00052 0.00000 -0.00090 -0.00090 2.04557 R9 2.58331 0.01541 0.00000 0.03904 0.03837 2.62169 R10 2.05127 -0.00058 0.00000 -0.00687 -0.00687 2.04440 R11 2.05117 -0.00065 0.00000 -0.00170 -0.00170 2.04948 R12 3.98437 0.00379 0.00000 -0.04410 -0.04365 3.94073 R13 2.06265 0.00153 0.00000 -0.01153 -0.01153 2.05112 R14 2.52809 0.04375 0.00000 0.18085 0.18061 2.70869 R15 2.05834 0.00048 0.00000 -0.00974 -0.00974 2.04860 R16 2.04967 0.00134 0.00000 -0.01196 -0.01196 2.03772 A1 2.08347 0.00150 0.00000 0.01314 0.00811 2.09158 A2 2.04247 -0.00100 0.00000 0.02938 0.02400 2.06647 A3 2.11234 0.00017 0.00000 0.00140 0.00099 2.11332 A4 2.14113 0.00103 0.00000 0.00152 0.00229 2.14342 A5 2.10530 -0.00007 0.00000 -0.00033 -0.00145 2.10385 A6 1.76467 -0.00206 0.00000 0.00117 0.00140 1.76607 A7 1.96612 -0.00034 0.00000 0.01004 0.00999 1.97611 A8 1.51143 -0.00094 0.00000 -0.03110 -0.03252 1.47892 A9 1.77948 0.00166 0.00000 0.00110 0.00239 1.78187 A10 1.53831 0.00095 0.00000 0.04524 0.04713 1.58544 A11 1.54133 -0.00209 0.00000 -0.04430 -0.04341 1.49792 A12 1.94882 0.00095 0.00000 -0.02937 -0.03301 1.91581 A13 1.98291 0.00022 0.00000 0.01052 0.01098 1.99390 A14 2.11190 -0.00106 0.00000 -0.00147 -0.00189 2.11002 A15 2.12206 0.00090 0.00000 0.00355 0.00317 2.12523 A16 2.09002 0.00182 0.00000 0.02795 0.02822 2.11824 A17 2.09015 0.00049 0.00000 -0.00929 -0.00857 2.08158 A18 1.86864 0.00611 0.00000 0.03906 0.03590 1.90454 A19 1.99601 -0.00084 0.00000 0.00068 -0.00086 1.99515 A20 1.60663 -0.00599 0.00000 -0.06163 -0.06059 1.54604 A21 1.66016 -0.00388 0.00000 -0.02156 -0.01998 1.64018 A22 2.02570 0.00077 0.00000 0.07894 0.07544 2.10113 A23 2.08854 0.00011 0.00000 0.01729 0.01589 2.10443 A24 2.11606 -0.00018 0.00000 -0.05026 -0.05545 2.06060 A25 1.76289 -0.00559 0.00000 -0.03204 -0.03352 1.72937 A26 1.57506 -0.00151 0.00000 -0.03311 -0.03344 1.54162 A27 1.75631 0.00314 0.00000 0.04113 0.04178 1.79808 A28 2.12838 0.00073 0.00000 -0.01310 -0.01386 2.11453 A29 2.11743 0.00170 0.00000 -0.00457 -0.00438 2.11305 A30 1.95047 -0.00056 0.00000 0.02965 0.02995 1.98042 D1 2.82661 -0.00074 0.00000 -0.10445 -0.10467 2.72194 D2 0.10912 -0.00242 0.00000 -0.13891 -0.13926 -0.03014 D3 -1.83164 -0.00299 0.00000 -0.14097 -0.14258 -1.97422 D4 -0.64184 0.00145 0.00000 0.05608 0.05499 -0.58685 D5 2.92386 -0.00023 0.00000 0.02161 0.02040 2.94426 D6 0.98310 -0.00079 0.00000 0.01956 0.01708 1.00018 D7 0.04953 -0.00016 0.00000 -0.05903 -0.06267 -0.01314 D8 2.85193 0.00197 0.00000 0.07338 0.07554 2.92748 D9 -2.77257 -0.00276 0.00000 -0.21316 -0.21731 -2.98988 D10 0.02983 -0.00062 0.00000 -0.08076 -0.07910 -0.04927 D11 -2.95586 -0.00094 0.00000 0.10233 0.10127 -2.85459 D12 1.34295 -0.00121 0.00000 0.09175 0.09168 1.43462 D13 -0.81272 -0.00146 0.00000 0.11477 0.11242 -0.70030 D14 -0.81519 -0.00019 0.00000 0.09788 0.09762 -0.71757 D15 -2.79957 -0.00046 0.00000 0.08730 0.08803 -2.71154 D16 1.32795 -0.00071 0.00000 0.11031 0.10877 1.43672 D17 1.14730 -0.00069 0.00000 0.10181 0.10137 1.24867 D18 -0.83708 -0.00097 0.00000 0.09123 0.09178 -0.74530 D19 -2.99274 -0.00122 0.00000 0.11424 0.11252 -2.88022 D20 -1.87931 0.00036 0.00000 -0.11289 -0.11248 -1.99179 D21 1.76962 -0.00265 0.00000 -0.15570 -0.15602 1.61360 D22 -0.08813 -0.00223 0.00000 -0.15100 -0.15120 -0.23933 D23 -0.10932 0.00168 0.00000 -0.07612 -0.07632 -0.18565 D24 -2.74358 -0.00133 0.00000 -0.11892 -0.11986 -2.86344 D25 1.68186 -0.00090 0.00000 -0.11423 -0.11504 1.56682 D26 2.62461 0.00190 0.00000 -0.03670 -0.03594 2.58867 D27 -0.00964 -0.00111 0.00000 -0.07951 -0.07948 -0.08912 D28 -1.86739 -0.00069 0.00000 -0.07481 -0.07466 -1.94205 D29 0.99932 -0.00083 0.00000 0.09815 0.09948 1.09880 D30 -1.14179 -0.00050 0.00000 0.12350 0.12356 -1.01822 D31 -3.10010 0.00013 0.00000 0.09667 0.09717 -3.00294 D32 3.12918 0.00026 0.00000 0.11356 0.11381 -3.04020 D33 0.98808 0.00058 0.00000 0.13891 0.13789 1.12597 D34 -0.97024 0.00121 0.00000 0.11208 0.11149 -0.85875 D35 -1.15236 -0.00159 0.00000 0.10541 0.10665 -1.04571 D36 2.98972 -0.00127 0.00000 0.13076 0.13073 3.12045 D37 1.03141 -0.00064 0.00000 0.10393 0.10433 1.13574 D38 -1.09082 0.00255 0.00000 0.03531 0.03791 -1.05291 D39 0.60672 -0.00273 0.00000 -0.02931 -0.02664 0.58008 D40 -3.00673 0.00192 0.00000 0.00899 0.01179 -2.99493 D41 1.69366 0.00498 0.00000 0.20111 0.19862 1.89228 D42 -2.89199 -0.00029 0.00000 0.13649 0.13407 -2.75792 D43 -0.22225 0.00436 0.00000 0.17479 0.17250 -0.04975 Item Value Threshold Converged? Maximum Force 0.043753 0.000450 NO RMS Force 0.006216 0.000300 NO Maximum Displacement 0.234442 0.001800 NO RMS Displacement 0.083874 0.001200 NO Predicted change in Energy=-1.529116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468922 1.195707 0.167845 2 1 0 -0.166097 0.772649 0.943078 3 6 0 1.307731 0.355374 -0.585252 4 1 0 1.661816 0.614400 -1.576092 5 1 0 1.348121 -0.705744 -0.381982 6 6 0 3.266808 1.018751 0.070535 7 1 0 3.732660 0.535369 -0.779663 8 1 0 3.114293 0.368936 0.922721 9 6 0 3.276093 2.400202 0.197845 10 1 0 3.885623 3.020882 -0.445298 11 1 0 3.044284 2.845618 1.159139 12 6 0 0.573939 2.578990 0.081135 13 1 0 0.022746 3.215452 0.766122 14 6 0 1.584273 3.183684 -0.736265 15 1 0 1.915000 2.716214 -1.656755 16 1 0 1.761035 4.247007 -0.706993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087756 0.000000 3 C 1.406029 2.163812 0.000000 4 H 2.191399 3.116493 1.083621 0.000000 5 H 2.165830 2.496856 1.081167 1.807507 0.000000 6 C 2.805164 3.550596 2.169817 2.334712 2.619163 7 H 3.462052 4.269010 2.439359 2.220122 2.717451 8 H 2.872521 3.305201 2.353260 2.900691 2.444699 9 C 3.054818 3.879816 2.944318 2.990289 3.701375 10 H 3.921869 4.837208 3.710801 3.466291 4.508955 11 H 3.215176 3.827588 3.501404 3.790915 4.226606 12 C 1.389970 2.133885 2.434541 2.790966 3.406364 13 H 2.153225 2.456474 3.414300 3.864969 4.295410 14 C 2.452239 3.420099 2.845807 2.704171 3.912663 15 H 2.780692 3.855846 2.662792 2.118545 3.695429 16 H 3.427146 4.302062 3.919836 3.736444 4.980550 6 7 8 9 10 6 C 0.000000 7 H 1.083288 0.000000 8 H 1.082470 1.818843 0.000000 9 C 1.387336 2.154432 2.162791 0.000000 10 H 2.158135 2.512563 3.082084 1.081852 0.000000 11 H 2.138228 3.093552 2.488924 1.084536 1.820107 12 C 3.112234 3.859388 3.470735 2.710576 3.382256 13 H 3.979105 4.830710 4.205334 3.401740 4.053050 14 C 2.858108 3.410428 3.607769 2.085344 2.325377 15 H 2.773499 2.971407 3.688050 2.322063 2.333196 16 H 3.646031 4.203433 4.418904 2.554373 2.466930 11 12 13 14 15 11 H 0.000000 12 C 2.708466 0.000000 13 H 3.069353 1.085405 0.000000 14 C 2.416294 1.433378 2.167150 0.000000 15 H 3.036657 2.199441 3.114514 1.084072 0.000000 16 H 2.663281 2.193770 2.501164 1.078313 1.808061 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 -1.366251 0.523469 -0.308747 2 1 0 -2.017196 0.929986 -1.079609 3 6 0 -0.577906 1.389448 0.469397 4 1 0 -0.217599 1.127189 1.457138 5 1 0 -0.591813 2.455508 0.289827 6 6 0 1.417762 0.844228 -0.184935 7 1 0 1.851720 1.332164 0.679421 8 1 0 1.237288 1.504080 -1.023843 9 6 0 1.500365 -0.531655 -0.342491 10 1 0 2.137136 -1.133852 0.291768 11 1 0 1.298901 -0.966966 -1.315186 12 6 0 -1.189438 -0.854025 -0.251607 13 1 0 -1.701733 -1.502951 -0.954852 14 6 0 -0.154470 -1.423207 0.560456 15 1 0 0.144900 -0.959793 1.493642 16 1 0 0.078012 -2.474915 0.509257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3721492 3.7762235 2.4188622 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 143.4546977268 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.000623 -0.012540 0.021789 Ang= -2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.117034847638 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0056 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 0.013779070 -0.017549567 -0.012343040 2 1 -0.000236011 -0.001909231 -0.000082447 3 6 -0.003516730 0.013369956 0.012589054 4 1 -0.002539129 0.001440176 0.001060698 5 1 -0.000602803 0.001090663 0.000294759 6 6 -0.009621188 -0.002883291 -0.003071352 7 1 0.001012082 0.000641554 0.001466816 8 1 0.000504768 0.001521419 0.000355353 9 6 -0.007807808 0.001361490 -0.002628147 10 1 0.000594574 -0.000306816 -0.000552963 11 1 0.001132530 0.000979257 0.000073044 12 6 0.031555240 0.025791750 -0.024041056 13 1 -0.001332379 -0.000167033 -0.000133368 14 6 -0.018378657 -0.023186925 0.025293244 15 1 -0.003117101 0.000331055 -0.000217636 16 1 -0.001426459 -0.000524456 0.001937040 ------------------------------------------------------------------- Cartesian Forces: Max 0.031555240 RMS 0.010181637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040998150 RMS 0.005345273 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 --- -0.11986 -0.01000 0.00405 0.00517 0.00666 Eigenvalues --- 0.01205 0.01544 0.02178 0.02344 0.02535 Eigenvalues --- 0.02680 0.02774 0.03040 0.03201 0.03542 Eigenvalues --- 0.03671 0.04256 0.04478 0.04531 0.04967 Eigenvalues --- 0.05338 0.05928 0.06082 0.06376 0.07185 Eigenvalues --- 0.08640 0.09987 0.11378 0.20220 0.23128 Eigenvalues --- 0.23750 0.23850 0.23870 0.24006 0.24155 Eigenvalues --- 0.24828 0.25618 0.26116 0.26787 0.31106 Eigenvalues --- 0.33749 0.46556 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 R2 1 0.65878 0.58404 0.16834 -0.15866 -0.13925 D24 D26 R14 D4 A27 1 -0.13009 0.12601 -0.11834 0.09897 -0.09032 RFO step: Lambda0=2.093272554D-05 Lambda=-1.21646340D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.07450200 RMS(Int)= 0.00283139 Iteration 2 RMS(Cart)= 0.00352347 RMS(Int)= 0.00098024 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00098023 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05556 0.00082 0.00000 0.00343 0.00343 2.05899 R2 2.65701 -0.02362 0.00000 -0.05969 -0.05985 2.59716 R3 2.62666 0.00745 0.00000 0.09031 0.09007 2.71673 R4 2.04775 -0.00146 0.00000 -0.00240 -0.00240 2.04535 R5 2.04311 -0.00104 0.00000 -0.00083 -0.00083 2.04228 R6 4.10036 -0.00897 0.00000 0.09903 0.09894 4.19930 R7 2.04712 -0.00100 0.00000 -0.00594 -0.00594 2.04118 R8 2.04557 -0.00070 0.00000 -0.00212 -0.00212 2.04345 R9 2.62169 -0.00292 0.00000 -0.01279 -0.01257 2.60912 R10 2.04440 0.00049 0.00000 0.00582 0.00582 2.05022 R11 2.04948 0.00022 0.00000 0.00517 0.00517 2.05465 R12 3.94073 -0.00825 0.00000 -0.15013 -0.14987 3.79086 R13 2.05112 0.00049 0.00000 0.00697 0.00697 2.05809 R14 2.70869 -0.04100 0.00000 -0.16170 -0.16176 2.54693 R15 2.04860 -0.00091 0.00000 0.01130 0.01130 2.05990 R16 2.03772 -0.00070 0.00000 0.01409 0.01409 2.05181 A1 2.09158 -0.00199 0.00000 0.00017 -0.00061 2.09096 A2 2.06647 0.00154 0.00000 0.00024 -0.00065 2.06582 A3 2.11332 0.00053 0.00000 0.00654 0.00705 2.12037 A4 2.14342 -0.00173 0.00000 -0.00851 -0.00805 2.13537 A5 2.10385 0.00063 0.00000 -0.00160 -0.00205 2.10180 A6 1.76607 -0.00150 0.00000 -0.02760 -0.03003 1.73604 A7 1.97611 0.00084 0.00000 0.01940 0.01932 1.99544 A8 1.47892 0.00204 0.00000 -0.00514 -0.00547 1.47345 A9 1.78187 0.00023 0.00000 0.01040 0.01229 1.79416 A10 1.58544 0.00049 0.00000 0.04679 0.04812 1.63356 A11 1.49792 0.00237 0.00000 -0.02365 -0.02308 1.47485 A12 1.91581 -0.00194 0.00000 -0.03125 -0.03418 1.88163 A13 1.99390 0.00043 0.00000 0.01424 0.01446 2.00836 A14 2.11002 0.00040 0.00000 -0.00157 -0.00168 2.10834 A15 2.12523 -0.00105 0.00000 -0.00820 -0.00821 2.11702 A16 2.11824 -0.00082 0.00000 0.00973 0.00948 2.12772 A17 2.08158 0.00101 0.00000 0.01823 0.01899 2.10058 A18 1.90454 -0.00116 0.00000 0.01083 0.00729 1.91183 A19 1.99515 -0.00026 0.00000 -0.03028 -0.03046 1.96469 A20 1.54604 0.00178 0.00000 -0.01337 -0.01192 1.53412 A21 1.64018 -0.00045 0.00000 0.00118 0.00238 1.64256 A22 2.10113 -0.00122 0.00000 -0.04758 -0.04861 2.05253 A23 2.10443 0.00125 0.00000 -0.00407 -0.00413 2.10030 A24 2.06060 0.00017 0.00000 0.06138 0.06093 2.12153 A25 1.72937 0.00143 0.00000 0.01068 0.00969 1.73906 A26 1.54162 0.00206 0.00000 0.03594 0.03476 1.57638 A27 1.79808 -0.00119 0.00000 -0.01184 -0.01033 1.78776 A28 2.11453 -0.00057 0.00000 0.01465 0.01460 2.12913 A29 2.11305 -0.00137 0.00000 -0.01237 -0.01278 2.10027 A30 1.98042 0.00105 0.00000 -0.01551 -0.01549 1.96493 D1 2.72194 -0.00067 0.00000 -0.03103 -0.03058 2.69136 D2 -0.03014 -0.00005 0.00000 -0.06430 -0.06461 -0.09475 D3 -1.97422 0.00046 0.00000 -0.05689 -0.05784 -2.03206 D4 -0.58685 0.00007 0.00000 0.01769 0.01691 -0.56994 D5 2.94426 0.00069 0.00000 -0.01557 -0.01712 2.92714 D6 1.00018 0.00120 0.00000 -0.00817 -0.01034 0.98984 D7 -0.01314 -0.00038 0.00000 -0.08720 -0.08604 -0.09918 D8 2.92748 0.00076 0.00000 -0.02335 -0.02523 2.90224 D9 -2.98988 -0.00079 0.00000 -0.13522 -0.13286 -3.12274 D10 -0.04927 0.00036 0.00000 -0.07137 -0.07205 -0.12132 D11 -2.85459 0.00069 0.00000 0.11530 0.11442 -2.74017 D12 1.43462 0.00034 0.00000 0.10406 0.10363 1.53825 D13 -0.70030 0.00085 0.00000 0.12623 0.12417 -0.57614 D14 -0.71757 -0.00074 0.00000 0.10526 0.10531 -0.61226 D15 -2.71154 -0.00109 0.00000 0.09402 0.09452 -2.61703 D16 1.43672 -0.00058 0.00000 0.11619 0.11506 1.55177 D17 1.24867 0.00051 0.00000 0.12400 0.12391 1.37258 D18 -0.74530 0.00016 0.00000 0.11276 0.11311 -0.63219 D19 -2.88022 0.00067 0.00000 0.13493 0.13365 -2.74657 D20 -1.99179 0.00099 0.00000 -0.13011 -0.12938 -2.12117 D21 1.61360 0.00123 0.00000 -0.11659 -0.11661 1.49699 D22 -0.23933 0.00206 0.00000 -0.13503 -0.13498 -0.37432 D23 -0.18565 0.00046 0.00000 -0.09326 -0.09322 -0.27886 D24 -2.86344 0.00069 0.00000 -0.07974 -0.08045 -2.94388 D25 1.56682 0.00152 0.00000 -0.09818 -0.09882 1.46799 D26 2.58867 -0.00021 0.00000 -0.07571 -0.07506 2.51361 D27 -0.08912 0.00003 0.00000 -0.06219 -0.06230 -0.15142 D28 -1.94205 0.00085 0.00000 -0.08063 -0.08067 -2.02272 D29 1.09880 0.00073 0.00000 0.13146 0.13240 1.23120 D30 -1.01822 0.00087 0.00000 0.10983 0.11019 -0.90803 D31 -3.00294 -0.00062 0.00000 0.11800 0.11862 -2.88432 D32 -3.04020 0.00033 0.00000 0.13873 0.13926 -2.90094 D33 1.12597 0.00047 0.00000 0.11710 0.11704 1.24301 D34 -0.85875 -0.00103 0.00000 0.12527 0.12547 -0.73327 D35 -1.04571 0.00018 0.00000 0.10750 0.10796 -0.93775 D36 3.12045 0.00031 0.00000 0.08588 0.08574 -3.07699 D37 1.13574 -0.00118 0.00000 0.09404 0.09417 1.22991 D38 -1.05291 -0.00210 0.00000 0.00118 0.00277 -1.05013 D39 0.58008 0.00111 0.00000 0.05326 0.05361 0.63369 D40 -2.99493 -0.00108 0.00000 0.01328 0.01387 -2.98106 D41 1.89228 -0.00114 0.00000 0.05148 0.05338 1.94565 D42 -2.75792 0.00207 0.00000 0.10355 0.10421 -2.65371 D43 -0.04975 -0.00013 0.00000 0.06357 0.06448 0.01473 Item Value Threshold Converged? Maximum Force 0.040998 0.000450 NO RMS Force 0.005345 0.000300 NO Maximum Displacement 0.226318 0.001800 NO RMS Displacement 0.075045 0.001200 NO Predicted change in Energy=-8.290755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506199 1.198856 0.184509 2 1 0 -0.136887 0.814809 0.975780 3 6 0 1.267415 0.329397 -0.559436 4 1 0 1.588786 0.557819 -1.567417 5 1 0 1.299894 -0.721438 -0.309112 6 6 0 3.294762 1.035110 0.014935 7 1 0 3.759224 0.639653 -0.876473 8 1 0 3.195061 0.331776 0.830221 9 6 0 3.222668 2.397068 0.229789 10 1 0 3.831844 3.098967 -0.329959 11 1 0 2.924521 2.785120 1.200708 12 6 0 0.641747 2.623330 0.045628 13 1 0 0.019576 3.253588 0.679504 14 6 0 1.621215 3.142441 -0.720972 15 1 0 1.942490 2.666953 -1.647746 16 1 0 1.818728 4.210038 -0.709837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089569 0.000000 3 C 1.374359 2.136487 0.000000 4 H 2.156888 3.084127 1.082350 0.000000 5 H 2.135683 2.464820 1.080727 1.817495 0.000000 6 C 2.798509 3.570430 2.222176 2.375289 2.677679 7 H 3.467068 4.317545 2.530984 2.279233 2.867538 8 H 2.898059 3.369923 2.376335 2.894802 2.449285 9 C 2.969338 3.787698 2.953160 3.046696 3.703047 10 H 3.864585 4.761634 3.781464 3.608331 4.583307 11 H 3.065481 3.647593 3.445965 3.795731 4.149086 12 C 1.437633 2.177660 2.453506 2.786599 3.427313 13 H 2.168813 2.461687 3.412179 3.844248 4.291551 14 C 2.416750 3.374576 2.839803 2.719888 3.899030 15 H 2.752345 3.825851 2.665392 2.140095 3.699468 16 H 3.404381 4.265362 3.922492 3.758593 4.974859 6 7 8 9 10 6 C 0.000000 7 H 1.080147 0.000000 8 H 1.081347 1.823697 0.000000 9 C 1.380685 2.144811 2.150979 0.000000 10 H 2.160305 2.520353 3.067386 1.084931 0.000000 11 H 2.146083 3.100716 2.495866 1.087272 1.806842 12 C 3.092228 3.808400 3.519406 2.597358 3.247155 13 H 4.011252 4.820652 4.317801 3.345993 3.946684 14 C 2.789832 3.295332 3.575336 2.006036 2.245365 15 H 2.693707 2.829369 3.627989 2.288412 2.343685 16 H 3.575492 4.067055 4.393972 2.478065 2.330541 11 12 13 14 15 11 H 0.000000 12 C 2.563483 0.000000 13 H 2.988281 1.089092 0.000000 14 C 2.349285 1.347779 2.130478 0.000000 15 H 3.015300 2.135732 3.075359 1.090053 0.000000 16 H 2.627423 2.115102 2.466174 1.085771 1.810001 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 -1.394448 0.336020 -0.328620 2 1 0 -2.094478 0.604653 -1.119161 3 6 0 -0.809318 1.321671 0.429653 4 1 0 -0.454965 1.143998 1.436801 5 1 0 -0.970292 2.363487 0.191582 6 6 0 1.315456 1.008966 -0.140974 7 1 0 1.695809 1.472247 0.757592 8 1 0 1.090691 1.691865 -0.948712 9 6 0 1.496547 -0.340181 -0.371838 10 1 0 2.222700 -0.924588 0.183360 11 1 0 1.278575 -0.764542 -1.348857 12 6 0 -0.999024 -1.040649 -0.205287 13 1 0 -1.492004 -1.766941 -0.849950 14 6 0 0.056613 -1.379698 0.560994 15 1 0 0.281350 -0.864599 1.495008 16 1 0 0.447664 -2.392360 0.538772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040804 3.9036945 2.4657686 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 144.2549716278 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997625 0.006585 0.000926 -0.068562 Ang= 7.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.118112559338 A.U. after 16 cycles NFock= 15 Conv=0.18D-08 -V/T= 1.0056 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 -0.000963494 0.011473470 -0.005766460 2 1 0.001546527 0.001948393 0.001183375 3 6 -0.002979804 0.003364717 0.002376686 4 1 0.002385210 0.000432073 0.001082440 5 1 0.000634794 -0.000372406 -0.001383752 6 6 0.000753654 0.003355719 0.003281778 7 1 -0.000297591 -0.001001255 0.000612246 8 1 -0.002085504 -0.000212388 -0.001226717 9 6 0.007961464 -0.001396597 0.003165596 10 1 0.001265174 -0.001205676 -0.001616452 11 1 0.003233050 -0.001493182 0.002003958 12 6 -0.032626909 -0.033573163 0.020637440 13 1 0.001690117 -0.000417963 0.002682252 14 6 0.018534128 0.017212774 -0.024832821 15 1 0.000709785 0.000314357 -0.000779266 16 1 0.000239400 0.001571130 -0.001420302 ------------------------------------------------------------------- Cartesian Forces: Max 0.033573163 RMS 0.009383569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038049658 RMS 0.004865412 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 --- -0.11966 -0.00984 0.00400 0.00515 0.00753 Eigenvalues --- 0.01238 0.01556 0.02177 0.02333 0.02526 Eigenvalues --- 0.02655 0.02775 0.03073 0.03237 0.03593 Eigenvalues --- 0.03801 0.04110 0.04438 0.04607 0.04982 Eigenvalues --- 0.05319 0.05942 0.06211 0.06365 0.07296 Eigenvalues --- 0.08559 0.09888 0.11376 0.20454 0.23451 Eigenvalues --- 0.23751 0.23852 0.23921 0.24091 0.24250 Eigenvalues --- 0.25211 0.25815 0.26117 0.27085 0.33275 Eigenvalues --- 0.34253 0.47914 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 R2 1 0.65994 0.58048 0.16985 -0.15999 -0.14296 D24 D26 R14 D4 A27 1 -0.13213 0.12503 -0.11375 0.10156 -0.09056 RFO step: Lambda0=8.963941352D-06 Lambda=-1.06251153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.08353814 RMS(Int)= 0.00402296 Iteration 2 RMS(Cart)= 0.00542298 RMS(Int)= 0.00175910 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00175909 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00175909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 -0.00074 0.00000 0.01096 0.01096 2.06994 R2 2.59716 -0.00155 0.00000 -0.00722 -0.00694 2.59022 R3 2.71673 -0.01758 0.00000 -0.08198 -0.08007 2.63666 R4 2.04535 -0.00021 0.00000 -0.00275 -0.00275 2.04260 R5 2.04228 0.00006 0.00000 0.00024 0.00024 2.04252 R6 4.19930 0.00193 0.00000 -0.05656 -0.05656 4.14274 R7 2.04118 -0.00027 0.00000 0.00074 0.00074 2.04192 R8 2.04345 -0.00059 0.00000 -0.00257 -0.00257 2.04088 R9 2.60912 -0.00265 0.00000 -0.02858 -0.02980 2.57931 R10 2.05022 0.00076 0.00000 0.00405 0.00405 2.05427 R11 2.05465 0.00037 0.00000 0.00247 0.00247 2.05711 R12 3.79086 0.01108 0.00000 0.11474 0.11306 3.90392 R13 2.05809 0.00035 0.00000 -0.00040 -0.00040 2.05768 R14 2.54693 0.03805 0.00000 0.12207 0.12355 2.67048 R15 2.05990 0.00073 0.00000 -0.00581 -0.00581 2.05409 R16 2.05181 0.00157 0.00000 -0.00436 -0.00436 2.04745 A1 2.09096 0.00121 0.00000 -0.00053 0.00097 2.09194 A2 2.06582 -0.00202 0.00000 -0.00138 0.00035 2.06618 A3 2.12037 0.00070 0.00000 0.00136 -0.00186 2.11851 A4 2.13537 0.00147 0.00000 0.01125 0.00979 2.14516 A5 2.10180 -0.00121 0.00000 0.00285 0.00497 2.10677 A6 1.73604 0.00531 0.00000 0.03853 0.03676 1.77280 A7 1.99544 -0.00024 0.00000 -0.00910 -0.00985 1.98558 A8 1.47345 -0.00319 0.00000 -0.03930 -0.03795 1.43549 A9 1.79416 -0.00244 0.00000 -0.01807 -0.01849 1.77567 A10 1.63356 -0.00093 0.00000 -0.01021 -0.01008 1.62348 A11 1.47485 -0.00289 0.00000 -0.06264 -0.05942 1.41543 A12 1.88163 0.00305 0.00000 0.04935 0.04447 1.92610 A13 2.00836 -0.00044 0.00000 -0.02558 -0.02642 1.98194 A14 2.10834 -0.00082 0.00000 0.00661 0.00856 2.11689 A15 2.11702 0.00143 0.00000 0.02379 0.02274 2.13976 A16 2.12772 0.00068 0.00000 -0.00727 -0.00516 2.12255 A17 2.10058 -0.00194 0.00000 -0.02384 -0.02062 2.07996 A18 1.91183 -0.00506 0.00000 -0.11084 -0.11418 1.79764 A19 1.96469 0.00086 0.00000 0.00736 0.00104 1.96573 A20 1.53412 0.00174 0.00000 0.05821 0.05966 1.59379 A21 1.64256 0.00508 0.00000 0.12243 0.12180 1.76437 A22 2.05253 0.00071 0.00000 0.01999 0.02079 2.07331 A23 2.10030 -0.00253 0.00000 -0.02711 -0.02880 2.07150 A24 2.12153 0.00172 0.00000 0.00744 0.00837 2.12990 A25 1.73906 -0.00110 0.00000 -0.01215 -0.01485 1.72420 A26 1.57638 0.00089 0.00000 0.05314 0.05417 1.63055 A27 1.78776 0.00011 0.00000 -0.00191 -0.00070 1.78705 A28 2.12913 -0.00154 0.00000 -0.01667 -0.01741 2.11172 A29 2.10027 0.00227 0.00000 0.00746 0.00850 2.10877 A30 1.96493 -0.00077 0.00000 -0.00771 -0.00835 1.95658 D1 2.69136 0.00148 0.00000 0.00620 0.00672 2.69807 D2 -0.09475 0.00143 0.00000 -0.00895 -0.00858 -0.10333 D3 -2.03206 0.00125 0.00000 -0.01461 -0.01374 -2.04580 D4 -0.56994 0.00025 0.00000 0.00062 0.00154 -0.56840 D5 2.92714 0.00021 0.00000 -0.01452 -0.01376 2.91338 D6 0.98984 0.00002 0.00000 -0.02018 -0.01892 0.97091 D7 -0.09918 0.00063 0.00000 -0.02437 -0.02374 -0.12292 D8 2.90224 -0.00005 0.00000 -0.02115 -0.02017 2.88207 D9 -3.12274 0.00162 0.00000 -0.01893 -0.01868 -3.14143 D10 -0.12132 0.00095 0.00000 -0.01571 -0.01511 -0.13643 D11 -2.74017 -0.00126 0.00000 0.11299 0.11509 -2.62508 D12 1.53825 -0.00082 0.00000 0.13946 0.14100 1.67925 D13 -0.57614 -0.00166 0.00000 0.13023 0.13359 -0.44255 D14 -0.61226 -0.00026 0.00000 0.11863 0.11871 -0.49355 D15 -2.61703 0.00018 0.00000 0.14510 0.14462 -2.47240 D16 1.55177 -0.00066 0.00000 0.13588 0.13722 1.68899 D17 1.37258 -0.00114 0.00000 0.10136 0.10217 1.47475 D18 -0.63219 -0.00070 0.00000 0.12782 0.12808 -0.50411 D19 -2.74657 -0.00154 0.00000 0.11860 0.12067 -2.62590 D20 -2.12117 -0.00056 0.00000 -0.13822 -0.13694 -2.25811 D21 1.49699 0.00023 0.00000 -0.08101 -0.08003 1.41696 D22 -0.37432 -0.00156 0.00000 -0.14489 -0.14239 -0.51671 D23 -0.27886 0.00001 0.00000 -0.11290 -0.11294 -0.39180 D24 -2.94388 0.00080 0.00000 -0.05569 -0.05603 -2.99992 D25 1.46799 -0.00099 0.00000 -0.11957 -0.11839 1.34960 D26 2.51361 0.00052 0.00000 -0.10146 -0.10071 2.41289 D27 -0.15142 0.00131 0.00000 -0.04425 -0.04380 -0.19522 D28 -2.02272 -0.00048 0.00000 -0.10813 -0.10616 -2.12889 D29 1.23120 -0.00306 0.00000 0.11384 0.11114 1.34234 D30 -0.90803 -0.00154 0.00000 0.12136 0.11953 -0.78851 D31 -2.88432 -0.00098 0.00000 0.11661 0.11448 -2.76983 D32 -2.90094 -0.00259 0.00000 0.10839 0.10539 -2.79555 D33 1.24301 -0.00107 0.00000 0.11591 0.11378 1.35679 D34 -0.73327 -0.00051 0.00000 0.11116 0.10874 -0.62454 D35 -0.93775 -0.00167 0.00000 0.11820 0.12090 -0.81685 D36 -3.07699 -0.00015 0.00000 0.12572 0.12929 -2.94770 D37 1.22991 0.00041 0.00000 0.12096 0.12424 1.35416 D38 -1.05013 -0.00026 0.00000 -0.01338 -0.01318 -1.06331 D39 0.63369 -0.00027 0.00000 0.03867 0.03791 0.67159 D40 -2.98106 -0.00055 0.00000 -0.00566 -0.00539 -2.98645 D41 1.94565 -0.00106 0.00000 -0.00916 -0.00861 1.93704 D42 -2.65371 -0.00107 0.00000 0.04289 0.04247 -2.61124 D43 0.01473 -0.00135 0.00000 -0.00144 -0.00083 0.01390 Item Value Threshold Converged? Maximum Force 0.038050 0.000450 NO RMS Force 0.004865 0.000300 NO Maximum Displacement 0.316708 0.001800 NO RMS Displacement 0.084080 0.001200 NO Predicted change in Energy=-6.998143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489731 1.224325 0.205616 2 1 0 -0.146471 0.846997 1.013515 3 6 0 1.269384 0.354719 -0.511818 4 1 0 1.593637 0.554378 -1.523418 5 1 0 1.337780 -0.686499 -0.229981 6 6 0 3.284209 1.077959 -0.039227 7 1 0 3.685136 0.754073 -0.988922 8 1 0 3.214814 0.286623 0.692443 9 6 0 3.246762 2.399290 0.300879 10 1 0 3.909432 3.125929 -0.162364 11 1 0 2.961229 2.678674 1.313506 12 6 0 0.592955 2.604945 0.032455 13 1 0 -0.046990 3.257084 0.624775 14 6 0 1.634688 3.111067 -0.777268 15 1 0 1.934669 2.599257 -1.688080 16 1 0 1.836281 4.174670 -0.821991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095367 0.000000 3 C 1.370688 2.138603 0.000000 4 H 2.158008 3.090247 1.080897 0.000000 5 H 2.135458 2.469999 1.080854 1.810585 0.000000 6 C 2.809000 3.595994 2.192245 2.309761 2.634063 7 H 3.443642 4.324303 2.494588 2.167933 2.856802 8 H 2.922732 3.422768 2.289013 2.758614 2.306748 9 C 2.998473 3.798881 2.958170 3.076457 3.667168 10 H 3.930123 4.798601 3.843381 3.718637 4.599194 11 H 3.074224 3.619784 3.405131 3.798827 4.042565 12 C 1.395261 2.144670 2.411909 2.761690 3.384855 13 H 2.143799 2.443263 3.383550 3.822436 4.266151 14 C 2.415944 3.391967 2.793093 2.663661 3.848271 15 H 2.750340 3.834081 2.619952 2.079651 3.643971 16 H 3.402016 4.286467 3.874224 3.695592 4.922393 6 7 8 9 10 6 C 0.000000 7 H 1.080539 0.000000 8 H 1.079986 1.807402 0.000000 9 C 1.364914 2.136000 2.148885 0.000000 10 H 2.144819 2.521747 3.045464 1.087074 0.000000 11 H 2.120493 3.086957 2.484338 1.088576 1.810337 12 C 3.095105 3.745734 3.561509 2.675264 3.362797 13 H 4.035638 4.774709 4.412209 3.418995 4.036096 14 C 2.720139 3.131223 3.554481 2.065868 2.356436 15 H 2.618077 2.637738 3.557238 2.391137 2.550468 16 H 3.506970 3.891865 4.394403 2.530270 2.415144 11 12 13 14 15 11 H 0.000000 12 C 2.693557 0.000000 13 H 3.139792 1.088879 0.000000 14 C 2.513565 1.413159 2.194331 0.000000 15 H 3.173272 2.181850 3.115928 1.086977 0.000000 16 H 2.839693 2.177149 2.545940 1.083463 1.800478 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 -1.388700 0.379430 -0.339867 2 1 0 -2.070474 0.683526 -1.141453 3 6 0 -0.740849 1.331920 0.402990 4 1 0 -0.393324 1.154476 1.410998 5 1 0 -0.819707 2.379167 0.147451 6 6 0 1.356697 0.912463 -0.076905 7 1 0 1.706297 1.265543 0.882615 8 1 0 1.177459 1.704352 -0.789054 9 6 0 1.506778 -0.391891 -0.449902 10 1 0 2.264652 -1.029228 -0.001396 11 1 0 1.265234 -0.683050 -1.470628 12 6 0 -1.091835 -0.976741 -0.200501 13 1 0 -1.632295 -1.697461 -0.812157 14 6 0 0.009590 -1.351115 0.601824 15 1 0 0.232783 -0.825314 1.526614 16 1 0 0.359285 -2.376410 0.621177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5138060 3.7855464 2.4822858 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 144.1715096843 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.002931 -0.001127 0.022702 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.120141926664 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 -0.009626548 -0.006853601 0.004527744 2 1 0.001500591 0.000485244 -0.000483199 3 6 0.008186654 -0.006860063 -0.002316965 4 1 -0.000635372 0.000385214 -0.001526685 5 1 -0.000708484 -0.001003511 -0.001354892 6 6 0.000046999 -0.022287442 -0.001995040 7 1 0.002544314 -0.000427200 -0.000410013 8 1 -0.000623956 -0.000343614 0.002225003 9 6 -0.001449913 0.017866127 0.000591733 10 1 -0.004614324 0.000772323 -0.002891658 11 1 -0.001145753 0.002022407 -0.001393384 12 6 0.017757416 0.017654065 -0.016641618 13 1 0.005020437 0.001687741 -0.000001278 14 6 -0.016264154 -0.001520047 0.016883858 15 1 0.001380688 -0.000562676 0.002907150 16 1 -0.001368597 -0.001014967 0.001879243 ------------------------------------------------------------------- Cartesian Forces: Max 0.022287442 RMS 0.007446723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025487463 RMS 0.004524866 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11942 -0.00732 0.00401 0.00520 0.00747 Eigenvalues --- 0.01240 0.01574 0.02188 0.02346 0.02534 Eigenvalues --- 0.02660 0.02788 0.03074 0.03251 0.03647 Eigenvalues --- 0.03854 0.04163 0.04466 0.04685 0.05006 Eigenvalues --- 0.05403 0.05958 0.06308 0.06453 0.07555 Eigenvalues --- 0.08611 0.09908 0.11388 0.20400 0.23483 Eigenvalues --- 0.23752 0.23853 0.23948 0.24112 0.24571 Eigenvalues --- 0.25257 0.25911 0.26125 0.27114 0.33322 Eigenvalues --- 0.38610 0.48068 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 R2 1 -0.66219 -0.57378 -0.17058 0.15781 0.14805 D26 D24 R14 D4 A27 1 -0.12979 0.12664 0.11145 -0.10286 0.08780 RFO step: Lambda0=7.035521699D-05 Lambda=-7.56829586D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09138100 RMS(Int)= 0.00452630 Iteration 2 RMS(Cart)= 0.00567076 RMS(Int)= 0.00175695 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00175694 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00175694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06994 -0.00140 0.00000 -0.00682 -0.00682 2.06312 R2 2.59022 0.01046 0.00000 -0.00073 -0.00078 2.58944 R3 2.63666 0.01536 0.00000 0.02359 0.02549 2.66215 R4 2.04260 0.00131 0.00000 0.00412 0.00412 2.04672 R5 2.04252 0.00057 0.00000 0.00152 0.00152 2.04404 R6 4.14274 -0.00081 0.00000 -0.04519 -0.04554 4.09720 R7 2.04192 0.00143 0.00000 0.00151 0.00151 2.04343 R8 2.04088 0.00180 0.00000 0.00230 0.00230 2.04317 R9 2.57931 0.02171 0.00000 0.02714 0.02568 2.60499 R10 2.05427 -0.00106 0.00000 -0.00446 -0.00446 2.04981 R11 2.05711 -0.00048 0.00000 -0.00469 -0.00469 2.05243 R12 3.90392 -0.00625 0.00000 0.01887 0.01765 3.92158 R13 2.05768 -0.00194 0.00000 -0.00135 -0.00135 2.05633 R14 2.67048 -0.02549 0.00000 -0.03531 -0.03339 2.63709 R15 2.05409 -0.00179 0.00000 -0.00079 -0.00079 2.05330 R16 2.04745 -0.00133 0.00000 -0.00165 -0.00165 2.04579 A1 2.09194 -0.00110 0.00000 0.00136 0.00246 2.09440 A2 2.06618 -0.00075 0.00000 -0.00590 -0.00470 2.06148 A3 2.11851 0.00172 0.00000 0.00237 -0.00018 2.11833 A4 2.14516 -0.00087 0.00000 -0.00290 -0.00446 2.14070 A5 2.10677 0.00119 0.00000 -0.00237 -0.00065 2.10611 A6 1.77280 -0.00405 0.00000 -0.00129 -0.00414 1.76866 A7 1.98558 -0.00036 0.00000 -0.00231 -0.00255 1.98304 A8 1.43549 0.00207 0.00000 0.02672 0.02778 1.46327 A9 1.77567 0.00224 0.00000 -0.00084 0.00024 1.77590 A10 1.62348 0.00155 0.00000 -0.01604 -0.01471 1.60877 A11 1.41543 0.00378 0.00000 0.05272 0.05726 1.47269 A12 1.92610 -0.00499 0.00000 -0.00113 -0.00803 1.91807 A13 1.98194 0.00039 0.00000 0.01566 0.01554 1.99748 A14 2.11689 0.00072 0.00000 -0.01175 -0.01004 2.10685 A15 2.13976 -0.00105 0.00000 -0.01329 -0.01498 2.12478 A16 2.12255 0.00085 0.00000 -0.00326 -0.00213 2.12042 A17 2.07996 -0.00046 0.00000 0.00621 0.00877 2.08873 A18 1.79764 0.00737 0.00000 0.08294 0.07626 1.87390 A19 1.96573 0.00037 0.00000 0.01873 0.01500 1.98073 A20 1.59379 -0.00408 0.00000 -0.04205 -0.03802 1.55577 A21 1.76437 -0.00548 0.00000 -0.09270 -0.09137 1.67300 A22 2.07331 0.00131 0.00000 -0.00073 -0.00069 2.07262 A23 2.07150 0.00471 0.00000 0.02133 0.02074 2.09224 A24 2.12990 -0.00612 0.00000 -0.02324 -0.02294 2.10697 A25 1.72420 -0.00082 0.00000 0.00665 0.00338 1.72759 A26 1.63055 -0.00125 0.00000 -0.04703 -0.04662 1.58393 A27 1.78705 0.00057 0.00000 -0.00341 -0.00136 1.78569 A28 2.11172 -0.00007 0.00000 0.00289 0.00258 2.11430 A29 2.10877 -0.00015 0.00000 0.00003 0.00055 2.10931 A30 1.95658 0.00096 0.00000 0.01733 0.01667 1.97326 D1 2.69807 0.00077 0.00000 0.01724 0.01801 2.71608 D2 -0.10333 0.00094 0.00000 0.04504 0.04502 -0.05831 D3 -2.04580 0.00051 0.00000 0.04808 0.04798 -1.99782 D4 -0.56840 -0.00053 0.00000 -0.00380 -0.00341 -0.57181 D5 2.91338 -0.00036 0.00000 0.02400 0.02359 2.93698 D6 0.97091 -0.00079 0.00000 0.02705 0.02655 0.99746 D7 -0.12292 0.00101 0.00000 0.05344 0.05400 -0.06893 D8 2.88207 -0.00025 0.00000 0.03045 0.03040 2.91248 D9 -3.14143 0.00232 0.00000 0.07368 0.07454 -3.06688 D10 -0.13643 0.00106 0.00000 0.05069 0.05094 -0.08548 D11 -2.62508 0.00036 0.00000 -0.14786 -0.14659 -2.77168 D12 1.67925 0.00023 0.00000 -0.16554 -0.16364 1.51561 D13 -0.44255 0.00029 0.00000 -0.16920 -0.16718 -0.60973 D14 -0.49355 -0.00008 0.00000 -0.14660 -0.14656 -0.64010 D15 -2.47240 -0.00020 0.00000 -0.16428 -0.16360 -2.63600 D16 1.68899 -0.00014 0.00000 -0.16794 -0.16715 1.52184 D17 1.47475 -0.00023 0.00000 -0.14442 -0.14433 1.33041 D18 -0.50411 -0.00035 0.00000 -0.16210 -0.16138 -0.66549 D19 -2.62590 -0.00029 0.00000 -0.16575 -0.16492 -2.79082 D20 -2.25811 0.00273 0.00000 0.17200 0.17395 -2.08416 D21 1.41696 0.00100 0.00000 0.11986 0.12046 1.53743 D22 -0.51671 0.00292 0.00000 0.17459 0.17734 -0.33937 D23 -0.39180 0.00142 0.00000 0.14353 0.14352 -0.24828 D24 -2.99992 -0.00031 0.00000 0.09139 0.09003 -2.90989 D25 1.34960 0.00162 0.00000 0.14611 0.14691 1.49651 D26 2.41289 0.00169 0.00000 0.11203 0.11376 2.52665 D27 -0.19522 -0.00005 0.00000 0.05989 0.06027 -0.13495 D28 -2.12889 0.00188 0.00000 0.11461 0.11714 -2.01175 D29 1.34234 -0.00106 0.00000 -0.15274 -0.15398 1.18836 D30 -0.78851 -0.00058 0.00000 -0.14647 -0.14745 -0.93595 D31 -2.76983 -0.00133 0.00000 -0.15139 -0.15259 -2.92243 D32 -2.79555 -0.00005 0.00000 -0.15365 -0.15486 -2.95040 D33 1.35679 0.00043 0.00000 -0.14739 -0.14832 1.20846 D34 -0.62454 -0.00033 0.00000 -0.15230 -0.15347 -0.77801 D35 -0.81685 -0.00119 0.00000 -0.15403 -0.15217 -0.96903 D36 -2.94770 -0.00070 0.00000 -0.14776 -0.14564 -3.09334 D37 1.35416 -0.00146 0.00000 -0.15268 -0.15079 1.20337 D38 -1.06331 0.00059 0.00000 0.00855 0.01008 -1.05323 D39 0.67159 -0.00144 0.00000 -0.04266 -0.04274 0.62885 D40 -2.98645 0.00052 0.00000 0.00812 0.00919 -2.97726 D41 1.93704 -0.00006 0.00000 -0.01322 -0.01207 1.92497 D42 -2.61124 -0.00210 0.00000 -0.06443 -0.06490 -2.67614 D43 0.01390 -0.00014 0.00000 -0.01365 -0.01296 0.00094 Item Value Threshold Converged? Maximum Force 0.025487 0.000450 NO RMS Force 0.004525 0.000300 NO Maximum Displacement 0.348947 0.001800 NO RMS Displacement 0.090581 0.001200 NO Predicted change in Energy=-6.083313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494131 1.200432 0.173593 2 1 0 -0.144025 0.798400 0.962937 3 6 0 1.293150 0.359826 -0.556202 4 1 0 1.636855 0.600757 -1.554640 5 1 0 1.340750 -0.695627 -0.324388 6 6 0 3.268692 1.030976 0.033414 7 1 0 3.721989 0.607355 -0.852227 8 1 0 3.145591 0.333512 0.850352 9 6 0 3.259813 2.394431 0.236345 10 1 0 3.888832 3.058225 -0.347019 11 1 0 3.001690 2.790881 1.213999 12 6 0 0.598558 2.600098 0.052727 13 1 0 -0.006835 3.228264 0.703119 14 6 0 1.598346 3.156141 -0.746417 15 1 0 1.908783 2.678433 -1.671639 16 1 0 1.790926 4.221387 -0.733832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091759 0.000000 3 C 1.370274 2.136727 0.000000 4 H 2.156899 3.090111 1.083078 0.000000 5 H 2.135366 2.468579 1.081658 1.811577 0.000000 6 C 2.783263 3.544678 2.168146 2.317304 2.612689 7 H 3.438475 4.275206 2.459301 2.200275 2.765262 8 H 2.870504 3.324210 2.326075 2.851612 2.386754 9 C 3.013067 3.829016 2.938625 3.009798 3.680446 10 H 3.904668 4.804865 3.750025 3.545264 4.537030 11 H 3.146399 3.732095 3.458721 3.784809 4.157054 12 C 1.408751 2.150820 2.423235 2.767498 3.399245 13 H 2.154871 2.447562 3.391723 3.834447 4.274187 14 C 2.427037 3.393624 2.819344 2.680427 3.883372 15 H 2.755106 3.832693 2.645589 2.098659 3.677231 16 H 3.410465 4.282511 3.897562 3.715700 4.954526 6 7 8 9 10 6 C 0.000000 7 H 1.081338 0.000000 8 H 1.081202 1.818241 0.000000 9 C 1.378503 2.142951 2.153471 0.000000 10 H 2.153844 2.507955 3.067599 1.084712 0.000000 11 H 2.135963 3.091263 2.488294 1.086097 1.815288 12 C 3.097117 3.813894 3.501570 2.675499 3.345980 13 H 4.000707 4.815848 4.282412 3.403549 4.038307 14 C 2.813275 3.319241 3.593170 2.075210 2.327109 15 H 2.733253 2.872022 3.659068 2.355067 2.412355 16 H 3.598775 4.099299 4.411386 2.537054 2.429770 11 12 13 14 15 11 H 0.000000 12 C 2.675817 0.000000 13 H 3.082779 1.088166 0.000000 14 C 2.438446 1.395489 2.164016 0.000000 15 H 3.087716 2.167086 3.100223 1.086559 0.000000 16 H 2.703025 2.160786 2.506605 1.082588 1.809442 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 -1.350602 0.502338 -0.319407 2 1 0 -2.005469 0.880562 -1.106828 3 6 0 -0.617797 1.375811 0.440654 4 1 0 -0.269806 1.133411 1.437249 5 1 0 -0.638420 2.437561 0.235115 6 6 0 1.404661 0.852840 -0.139880 7 1 0 1.818739 1.283435 0.761463 8 1 0 1.244183 1.560777 -0.941172 9 6 0 1.489354 -0.502665 -0.375898 10 1 0 2.154915 -1.137440 0.199159 11 1 0 1.269199 -0.890842 -1.366078 12 6 0 -1.154024 -0.889838 -0.231184 13 1 0 -1.708755 -1.540489 -0.904260 14 6 0 -0.128154 -1.397817 0.566899 15 1 0 0.139334 -0.923788 1.507302 16 1 0 0.135456 -2.447204 0.530948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4302996 3.8349375 2.4570033 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 144.0265115753 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999283 -0.003268 0.002535 0.037646 Ang= -4.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.115098846053 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006565444 0.003233711 0.002985543 2 1 0.000582840 0.000320194 0.000360804 3 6 0.005916862 -0.005392198 -0.003417599 4 1 -0.000228864 0.000431214 -0.000628983 5 1 -0.000112692 -0.000616329 -0.001059320 6 6 -0.000832767 -0.003456093 0.000801858 7 1 0.001083753 -0.000606610 0.000452120 8 1 -0.000510610 0.000268079 0.000672103 9 6 0.000180732 0.003270264 -0.000579981 10 1 -0.001768065 -0.000288978 -0.001366047 11 1 0.000384661 0.000702483 -0.000437724 12 6 0.008493166 0.005557519 -0.008155264 13 1 0.002004255 0.000399258 0.000590939 14 6 -0.008822427 -0.003321193 0.007926768 15 1 0.000911890 -0.000036697 0.001218953 16 1 -0.000717290 -0.000464623 0.000635831 ------------------------------------------------------------------- Cartesian Forces: Max 0.008822427 RMS 0.003237002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012340245 RMS 0.001798390 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 --- -0.11973 -0.00026 0.00331 0.00518 0.00601 Eigenvalues --- 0.01163 0.01502 0.02186 0.02353 0.02545 Eigenvalues --- 0.02670 0.02782 0.03012 0.03242 0.03647 Eigenvalues --- 0.03718 0.04242 0.04485 0.04590 0.05025 Eigenvalues --- 0.05459 0.05975 0.06323 0.06478 0.07487 Eigenvalues --- 0.08737 0.10009 0.11447 0.20622 0.23746 Eigenvalues --- 0.23756 0.23915 0.23969 0.24134 0.24613 Eigenvalues --- 0.25270 0.25963 0.26126 0.27143 0.34438 Eigenvalues --- 0.41957 0.49104 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 R2 1 0.66125 0.57640 0.17329 -0.15674 -0.14746 D24 D26 R14 D4 A27 1 -0.12911 0.12907 -0.11589 0.10170 -0.08961 RFO step: Lambda0=3.822636742D-06 Lambda=-2.98569162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10983082 RMS(Int)= 0.01569737 Iteration 2 RMS(Cart)= 0.01710973 RMS(Int)= 0.00248001 Iteration 3 RMS(Cart)= 0.00019767 RMS(Int)= 0.00247408 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00247408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06312 -0.00020 0.00000 -0.00586 -0.00586 2.05726 R2 2.58944 0.00800 0.00000 0.04874 0.04903 2.63847 R3 2.66215 0.00233 0.00000 -0.02390 -0.02259 2.63956 R4 2.04672 0.00060 0.00000 -0.00024 -0.00024 2.04648 R5 2.04404 0.00037 0.00000 -0.00480 -0.00480 2.03924 R6 4.09720 -0.00028 0.00000 0.00927 0.00784 4.10504 R7 2.04343 0.00032 0.00000 0.00000 0.00000 2.04343 R8 2.04317 0.00039 0.00000 0.00371 0.00371 2.04689 R9 2.60499 0.00356 0.00000 -0.02347 -0.02476 2.58023 R10 2.04981 -0.00047 0.00000 0.00413 0.00413 2.05394 R11 2.05243 -0.00023 0.00000 -0.00039 -0.00039 2.05203 R12 3.92158 -0.00169 0.00000 -0.04745 -0.04687 3.87471 R13 2.05633 -0.00053 0.00000 0.00268 0.00268 2.05901 R14 2.63709 -0.01234 0.00000 -0.03092 -0.02986 2.60723 R15 2.05330 -0.00076 0.00000 0.00253 0.00253 2.05583 R16 2.04579 -0.00058 0.00000 0.00685 0.00685 2.05264 A1 2.09440 0.00027 0.00000 -0.03050 -0.02998 2.06441 A2 2.06148 -0.00003 0.00000 0.05051 0.05013 2.11161 A3 2.11833 -0.00032 0.00000 -0.02342 -0.02417 2.09416 A4 2.14070 -0.00064 0.00000 -0.03449 -0.03376 2.10694 A5 2.10611 0.00097 0.00000 0.00592 0.00671 2.11283 A6 1.76866 -0.00218 0.00000 -0.05348 -0.05856 1.71010 A7 1.98304 -0.00029 0.00000 0.02150 0.02020 2.00323 A8 1.46327 0.00112 0.00000 0.05516 0.05381 1.51708 A9 1.77590 0.00098 0.00000 0.02346 0.02782 1.80372 A10 1.60877 -0.00031 0.00000 -0.05667 -0.05198 1.55679 A11 1.47269 0.00159 0.00000 0.03106 0.03659 1.50928 A12 1.91807 -0.00111 0.00000 0.03727 0.02544 1.94351 A13 1.99748 -0.00001 0.00000 -0.01702 -0.01682 1.98066 A14 2.10685 0.00057 0.00000 0.02428 0.02543 2.13228 A15 2.12478 -0.00060 0.00000 -0.01374 -0.01423 2.11055 A16 2.12042 -0.00016 0.00000 -0.02671 -0.02661 2.09381 A17 2.08873 0.00029 0.00000 0.01385 0.01519 2.10391 A18 1.87390 0.00194 0.00000 0.01332 0.00312 1.87702 A19 1.98073 0.00006 0.00000 0.01079 0.01052 1.99125 A20 1.55577 -0.00066 0.00000 0.03122 0.03632 1.59208 A21 1.67300 -0.00191 0.00000 -0.04054 -0.03659 1.63641 A22 2.07262 0.00002 0.00000 -0.02391 -0.02405 2.04857 A23 2.09224 0.00201 0.00000 -0.00048 -0.00088 2.09136 A24 2.10697 -0.00207 0.00000 0.02016 0.01996 2.12693 A25 1.72759 0.00054 0.00000 0.04687 0.04207 1.76966 A26 1.58393 -0.00080 0.00000 -0.02395 -0.02407 1.55986 A27 1.78569 -0.00014 0.00000 -0.01098 -0.00770 1.77799 A28 2.11430 0.00029 0.00000 0.02493 0.02554 2.13985 A29 2.10931 -0.00047 0.00000 -0.01610 -0.01564 2.09367 A30 1.97326 0.00035 0.00000 -0.01492 -0.01539 1.95786 D1 2.71608 0.00061 0.00000 0.03530 0.03541 2.75150 D2 -0.05831 0.00054 0.00000 0.05429 0.05301 -0.00530 D3 -1.99782 0.00044 0.00000 0.06060 0.05719 -1.94064 D4 -0.57181 -0.00007 0.00000 0.01194 0.01084 -0.56097 D5 2.93698 -0.00014 0.00000 0.03093 0.02844 2.96542 D6 0.99746 -0.00024 0.00000 0.03724 0.03262 1.03008 D7 -0.06893 0.00041 0.00000 0.03308 0.03165 -0.03728 D8 2.91248 -0.00007 0.00000 0.00533 0.00229 2.91476 D9 -3.06688 0.00105 0.00000 0.06246 0.06359 -3.00330 D10 -0.08548 0.00058 0.00000 0.03471 0.03423 -0.05125 D11 -2.77168 0.00028 0.00000 -0.24287 -0.24293 -3.01461 D12 1.51561 0.00027 0.00000 -0.23083 -0.22950 1.28611 D13 -0.60973 0.00045 0.00000 -0.23151 -0.23211 -0.84184 D14 -0.64010 -0.00018 0.00000 -0.26865 -0.26965 -0.90976 D15 -2.63600 -0.00020 0.00000 -0.25661 -0.25622 -2.89222 D16 1.52184 -0.00001 0.00000 -0.25729 -0.25882 1.26302 D17 1.33041 -0.00031 0.00000 -0.23743 -0.23749 1.09292 D18 -0.66549 -0.00032 0.00000 -0.22538 -0.22405 -0.88954 D19 -2.79082 -0.00014 0.00000 -0.22606 -0.22666 -3.01749 D20 -2.08416 0.00166 0.00000 0.20899 0.21081 -1.87335 D21 1.53743 0.00118 0.00000 0.21092 0.21010 1.74752 D22 -0.33937 0.00209 0.00000 0.24560 0.24641 -0.09295 D23 -0.24828 0.00078 0.00000 0.17603 0.17593 -0.07235 D24 -2.90989 0.00030 0.00000 0.17796 0.17522 -2.73467 D25 1.49651 0.00121 0.00000 0.21264 0.21154 1.70804 D26 2.52665 0.00066 0.00000 0.15145 0.15445 2.68110 D27 -0.13495 0.00018 0.00000 0.15338 0.15373 0.01878 D28 -2.01175 0.00109 0.00000 0.18807 0.19005 -1.82169 D29 1.18836 0.00003 0.00000 -0.17048 -0.17046 1.01791 D30 -0.93595 -0.00017 0.00000 -0.19653 -0.19630 -1.13226 D31 -2.92243 -0.00032 0.00000 -0.17411 -0.17415 -3.09658 D32 -2.95040 -0.00002 0.00000 -0.18512 -0.18463 -3.13504 D33 1.20846 -0.00022 0.00000 -0.21117 -0.21048 0.99799 D34 -0.77801 -0.00037 0.00000 -0.18875 -0.18833 -0.96634 D35 -0.96903 -0.00008 0.00000 -0.17212 -0.17216 -1.14118 D36 -3.09334 -0.00029 0.00000 -0.19818 -0.19800 2.99184 D37 1.20337 -0.00043 0.00000 -0.17575 -0.17585 1.02752 D38 -1.05323 -0.00007 0.00000 -0.03576 -0.03261 -1.08584 D39 0.62885 -0.00062 0.00000 -0.02929 -0.02798 0.60087 D40 -2.97726 -0.00009 0.00000 -0.04860 -0.04590 -3.02316 D41 1.92497 -0.00035 0.00000 -0.06821 -0.06752 1.85744 D42 -2.67614 -0.00090 0.00000 -0.06173 -0.06289 -2.73903 D43 0.00094 -0.00037 0.00000 -0.08104 -0.08082 -0.07988 Item Value Threshold Converged? Maximum Force 0.012340 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.406053 0.001800 NO RMS Displacement 0.120474 0.001200 NO Predicted change in Energy=-2.944968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485914 1.179352 0.149739 2 1 0 -0.123158 0.701751 0.915312 3 6 0 1.308121 0.373133 -0.639823 4 1 0 1.645118 0.710877 -1.612007 5 1 0 1.345187 -0.695508 -0.494463 6 6 0 3.223352 1.050549 0.129500 7 1 0 3.719074 0.471339 -0.637353 8 1 0 2.992126 0.479200 1.020197 9 6 0 3.289705 2.413796 0.167858 10 1 0 3.909142 2.947551 -0.548205 11 1 0 3.128176 2.948194 1.099246 12 6 0 0.607308 2.569623 0.091048 13 1 0 0.041646 3.153002 0.816916 14 6 0 1.581173 3.140532 -0.702165 15 1 0 1.893745 2.707270 -1.649848 16 1 0 1.750617 4.212831 -0.665831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088656 0.000000 3 C 1.396217 2.138924 0.000000 4 H 2.160318 3.084513 1.082949 0.000000 5 H 2.160659 2.468974 1.079119 1.821204 0.000000 6 C 2.740542 3.455183 2.172294 2.374668 2.639233 7 H 3.402076 4.150495 2.412953 2.304045 2.649017 8 H 2.743903 3.124983 2.367021 2.965906 2.527161 9 C 3.063565 3.890684 2.956912 2.961844 3.726606 10 H 3.915629 4.841998 3.660783 3.355621 4.455181 11 H 3.318420 3.956199 3.601096 3.815224 4.358385 12 C 1.396795 2.168395 2.418652 2.726239 3.398289 13 H 2.130210 2.458755 3.384335 3.799311 4.269656 14 C 2.402408 3.386536 2.781536 2.595212 3.848901 15 H 2.748643 3.830150 2.609847 2.012171 3.635207 16 H 3.386241 4.282374 3.865198 3.629058 4.928035 6 7 8 9 10 6 C 0.000000 7 H 1.081337 0.000000 8 H 1.083165 1.809969 0.000000 9 C 1.365399 2.146128 2.134876 0.000000 10 H 2.127959 2.485096 3.064892 1.086897 0.000000 11 H 2.133194 3.082166 2.474002 1.085889 1.823185 12 C 3.025351 3.823147 3.304624 2.688018 3.384315 13 H 3.875062 4.778043 3.986962 3.393758 4.106494 14 C 2.785040 3.420441 3.469871 2.050407 2.341022 15 H 2.771039 3.058817 3.646899 2.310604 2.309367 16 H 3.577921 4.227812 4.280657 2.510051 2.504794 11 12 13 14 15 11 H 0.000000 12 C 2.741269 0.000000 13 H 3.106175 1.089582 0.000000 14 C 2.382287 1.379688 2.162847 0.000000 15 H 3.023141 2.169006 3.116709 1.087897 0.000000 16 H 2.571472 2.140130 2.498471 1.086212 1.804297 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 -1.423280 0.276619 -0.318462 2 1 0 -2.112310 0.606175 -1.094221 3 6 0 -0.831479 1.244477 0.495445 4 1 0 -0.444048 0.983913 1.472575 5 1 0 -1.045369 2.293312 0.358721 6 6 0 1.204944 1.048651 -0.234961 7 1 0 1.533779 1.719054 0.547162 8 1 0 0.863319 1.560171 -1.126525 9 6 0 1.592753 -0.259683 -0.281685 10 1 0 2.306150 -0.640732 0.444407 11 1 0 1.581303 -0.805496 -1.220361 12 6 0 -0.977591 -1.046166 -0.267107 13 1 0 -1.374215 -1.737663 -1.009879 14 6 0 0.087310 -1.380484 0.543914 15 1 0 0.269079 -0.897426 1.501586 16 1 0 0.506375 -2.381793 0.503671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4918577 3.8361701 2.4859167 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 144.3366055663 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996467 0.004093 0.004055 -0.083791 Ang= 9.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.114605906688 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.009165738 -0.022917876 -0.009742766 2 1 -0.001384438 0.002639592 0.000600187 3 6 -0.006163281 0.010385896 0.009330353 4 1 0.001113144 -0.001426750 -0.000351579 5 1 0.000674500 0.000516590 -0.000187829 6 6 -0.002923767 -0.024718973 0.001446133 7 1 0.000181900 0.000408533 -0.000931471 8 1 0.000400414 -0.000600142 0.000875515 9 6 -0.000466004 0.018581954 -0.003057054 10 1 -0.000444531 0.001488866 0.000557266 11 1 -0.000169435 0.000731082 -0.000471536 12 6 -0.004527670 0.002584078 0.005027959 13 1 0.000997227 0.002968834 -0.001281038 14 6 0.004762239 0.010500367 -0.002433641 15 1 -0.001651282 -0.000630105 0.000285254 16 1 0.000435246 -0.000511946 0.000334248 ------------------------------------------------------------------- Cartesian Forces: Max 0.024718973 RMS 0.006676121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022240250 RMS 0.003310761 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 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12021 -0.00280 0.00476 0.00565 0.00748 Eigenvalues --- 0.00906 0.01456 0.02158 0.02327 0.02581 Eigenvalues --- 0.02701 0.02784 0.03026 0.03255 0.03705 Eigenvalues --- 0.03821 0.04467 0.04555 0.04857 0.05191 Eigenvalues --- 0.05478 0.06079 0.06416 0.06573 0.07545 Eigenvalues --- 0.08915 0.10178 0.11480 0.20739 0.23752 Eigenvalues --- 0.23781 0.23928 0.24040 0.24180 0.24626 Eigenvalues --- 0.25336 0.25971 0.26129 0.27285 0.35041 Eigenvalues --- 0.42148 0.50244 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 R2 1 0.65942 0.58197 0.17235 -0.15660 -0.14014 D24 D26 R14 D4 A27 1 -0.13300 0.12411 -0.12409 0.09579 -0.09156 RFO step: Lambda0=5.948727033D-05 Lambda=-7.67806755D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.07829196 RMS(Int)= 0.00400030 Iteration 2 RMS(Cart)= 0.00497611 RMS(Int)= 0.00171727 Iteration 3 RMS(Cart)= 0.00001362 RMS(Int)= 0.00171724 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00171724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05726 0.00004 0.00000 -0.00216 -0.00216 2.05511 R2 2.63847 -0.01157 0.00000 -0.10788 -0.10751 2.53096 R3 2.63956 0.01309 0.00000 0.06725 0.06810 2.70766 R4 2.04648 0.00022 0.00000 0.00779 0.00779 2.05427 R5 2.03924 -0.00051 0.00000 0.00272 0.00272 2.04196 R6 4.10504 -0.00272 0.00000 -0.02154 -0.02322 4.08182 R7 2.04343 0.00053 0.00000 -0.00788 -0.00788 2.03555 R8 2.04689 0.00095 0.00000 -0.00212 -0.00212 2.04477 R9 2.58023 0.02224 0.00000 0.07211 0.07132 2.65155 R10 2.05394 0.00011 0.00000 -0.00463 -0.00463 2.04931 R11 2.05203 -0.00002 0.00000 -0.00174 -0.00174 2.05029 R12 3.87471 -0.00104 0.00000 -0.00867 -0.00758 3.86713 R13 2.05901 0.00022 0.00000 -0.00735 -0.00735 2.05166 R14 2.60723 0.00550 0.00000 0.02420 0.02477 2.63201 R15 2.05583 -0.00047 0.00000 0.00107 0.00107 2.05690 R16 2.05264 -0.00043 0.00000 -0.00549 -0.00549 2.04715 A1 2.06441 0.00141 0.00000 0.11510 0.11542 2.17983 A2 2.11161 -0.00435 0.00000 -0.09367 -0.09438 2.01723 A3 2.09416 0.00298 0.00000 -0.00899 -0.01161 2.08254 A4 2.10694 0.00087 0.00000 0.01584 0.01500 2.12194 A5 2.11283 -0.00019 0.00000 0.02253 0.02294 2.13576 A6 1.71010 0.00178 0.00000 0.01437 0.01458 1.72468 A7 2.00323 -0.00062 0.00000 -0.02055 -0.02168 1.98155 A8 1.51708 -0.00050 0.00000 -0.02316 -0.02466 1.49242 A9 1.80372 -0.00150 0.00000 -0.04295 -0.04168 1.76204 A10 1.55679 0.00160 0.00000 0.01576 0.01690 1.57369 A11 1.50928 0.00087 0.00000 0.05177 0.05352 1.56279 A12 1.94351 -0.00257 0.00000 -0.06340 -0.06907 1.87444 A13 1.98066 0.00018 0.00000 0.04036 0.03955 2.02020 A14 2.13228 -0.00017 0.00000 -0.00610 -0.00536 2.12692 A15 2.11055 0.00013 0.00000 -0.03017 -0.02978 2.08077 A16 2.09381 0.00202 0.00000 0.01441 0.01458 2.10839 A17 2.10391 -0.00125 0.00000 -0.00504 -0.00358 2.10033 A18 1.87702 0.00174 0.00000 0.07320 0.07046 1.94748 A19 1.99125 -0.00067 0.00000 0.00152 -0.00021 1.99105 A20 1.59208 -0.00179 0.00000 -0.01602 -0.01573 1.57635 A21 1.63641 -0.00041 0.00000 -0.08715 -0.08615 1.55026 A22 2.04857 0.00297 0.00000 0.06912 0.06856 2.11713 A23 2.09136 0.00046 0.00000 0.02373 0.02061 2.11197 A24 2.12693 -0.00336 0.00000 -0.07456 -0.07603 2.05089 A25 1.76966 -0.00269 0.00000 0.00316 0.00034 1.77000 A26 1.55986 0.00129 0.00000 -0.02644 -0.02445 1.53541 A27 1.77799 0.00100 0.00000 0.00651 0.00634 1.78434 A28 2.13985 -0.00231 0.00000 -0.02137 -0.02187 2.11798 A29 2.09367 0.00223 0.00000 0.00842 0.00938 2.10305 A30 1.95786 0.00025 0.00000 0.01971 0.01950 1.97736 D1 2.75150 0.00027 0.00000 0.00527 0.00279 2.75428 D2 -0.00530 0.00021 0.00000 -0.04505 -0.04752 -0.05282 D3 -1.94064 0.00088 0.00000 -0.01091 -0.01513 -1.95576 D4 -0.56097 0.00004 0.00000 0.07712 0.07858 -0.48239 D5 2.96542 -0.00002 0.00000 0.02681 0.02827 2.99369 D6 1.03008 0.00065 0.00000 0.06094 0.06066 1.09074 D7 -0.03728 0.00128 0.00000 -0.02697 -0.03441 -0.07169 D8 2.91476 0.00132 0.00000 0.06981 0.06719 2.98195 D9 -3.00330 0.00091 0.00000 -0.12181 -0.12355 -3.12685 D10 -0.05125 0.00095 0.00000 -0.02503 -0.02195 -0.07320 D11 -3.01461 -0.00007 0.00000 -0.12929 -0.12827 3.14030 D12 1.28611 -0.00009 0.00000 -0.16642 -0.16601 1.12011 D13 -0.84184 -0.00016 0.00000 -0.14464 -0.14295 -0.98479 D14 -0.90976 0.00078 0.00000 -0.11603 -0.11621 -1.02596 D15 -2.89222 0.00076 0.00000 -0.15317 -0.15394 -3.04616 D16 1.26302 0.00069 0.00000 -0.13139 -0.13088 1.13213 D17 1.09292 -0.00005 0.00000 -0.14481 -0.14446 0.94846 D18 -0.88954 -0.00008 0.00000 -0.18194 -0.18219 -1.07173 D19 -3.01749 -0.00014 0.00000 -0.16016 -0.15914 3.10656 D20 -1.87335 -0.00055 0.00000 0.10233 0.10278 -1.77056 D21 1.74752 -0.00063 0.00000 0.07588 0.07615 1.82367 D22 -0.09295 -0.00072 0.00000 0.13701 0.13841 0.04546 D23 -0.07235 -0.00046 0.00000 0.07275 0.07223 -0.00012 D24 -2.73467 -0.00054 0.00000 0.04630 0.04560 -2.68907 D25 1.70804 -0.00063 0.00000 0.10743 0.10786 1.81591 D26 2.68110 0.00000 0.00000 0.09407 0.09431 2.77541 D27 0.01878 -0.00008 0.00000 0.06762 0.06768 0.08646 D28 -1.82169 -0.00017 0.00000 0.12875 0.12994 -1.69175 D29 1.01791 -0.00320 0.00000 -0.16263 -0.16403 0.85387 D30 -1.13226 -0.00081 0.00000 -0.13488 -0.13617 -1.26843 D31 -3.09658 -0.00144 0.00000 -0.14967 -0.15114 3.03547 D32 -3.13504 -0.00134 0.00000 -0.13704 -0.13766 3.01049 D33 0.99799 0.00105 0.00000 -0.10929 -0.10979 0.88819 D34 -0.96634 0.00042 0.00000 -0.12408 -0.12476 -1.09109 D35 -1.14118 -0.00218 0.00000 -0.14143 -0.14049 -1.28167 D36 2.99184 0.00021 0.00000 -0.11368 -0.11263 2.87922 D37 1.02752 -0.00041 0.00000 -0.12847 -0.12759 0.89993 D38 -1.08584 0.00063 0.00000 0.07617 0.07643 -1.00941 D39 0.60087 -0.00023 0.00000 0.04012 0.04133 0.64220 D40 -3.02316 0.00029 0.00000 0.06225 0.06416 -2.95901 D41 1.85744 0.00140 0.00000 0.19404 0.19002 2.04746 D42 -2.73903 0.00053 0.00000 0.15799 0.15492 -2.58411 D43 -0.07988 0.00106 0.00000 0.18012 0.17775 0.09787 Item Value Threshold Converged? Maximum Force 0.022240 0.000450 NO RMS Force 0.003311 0.000300 NO Maximum Displacement 0.268666 0.001800 NO RMS Displacement 0.078600 0.001200 NO Predicted change in Energy=-6.339011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520858 1.112905 0.151093 2 1 0 -0.151996 0.699617 0.898857 3 6 0 1.320456 0.389652 -0.643476 4 1 0 1.695589 0.784006 -1.584476 5 1 0 1.392920 -0.685746 -0.566824 6 6 0 3.228338 0.988952 0.172888 7 1 0 3.734225 0.353765 -0.534859 8 1 0 2.961596 0.525522 1.113579 9 6 0 3.297575 2.388158 0.093971 10 1 0 3.868720 2.872533 -0.690377 11 1 0 3.164953 2.994502 0.983865 12 6 0 0.608510 2.542724 0.120524 13 1 0 -0.014514 3.159867 0.760606 14 6 0 1.568974 3.186241 -0.656187 15 1 0 1.859800 2.800569 -1.631599 16 1 0 1.741242 4.250222 -0.547461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087515 0.000000 3 C 1.339326 2.154758 0.000000 4 H 2.121407 3.096390 1.087070 0.000000 5 H 2.123921 2.540515 1.080558 1.813117 0.000000 6 C 2.710404 3.469496 2.160006 2.340866 2.592402 7 H 3.372322 4.156665 2.416478 2.332990 2.561897 8 H 2.688606 3.125839 2.408120 2.991503 2.598397 9 C 3.056091 3.924098 2.906347 2.820788 3.676036 10 H 3.874603 4.838738 3.558166 3.143860 4.336612 11 H 3.350396 4.034336 3.582688 3.693467 4.369092 12 C 1.432830 2.140377 2.392966 2.679898 3.392752 13 H 2.201859 2.467963 3.380486 3.750810 4.304843 14 C 2.459465 3.400470 2.807639 2.578465 3.877017 15 H 2.796242 3.855454 2.660790 2.023786 3.675066 16 H 3.438034 4.275860 3.884622 3.618306 4.948281 6 7 8 9 10 6 C 0.000000 7 H 1.077168 0.000000 8 H 1.082043 1.828607 0.000000 9 C 1.403138 2.173671 2.149859 0.000000 10 H 2.168685 2.527146 3.096061 1.084449 0.000000 11 H 2.164239 3.099046 2.480734 1.084967 1.820234 12 C 3.046383 3.871843 3.254578 2.693635 3.375693 13 H 3.946438 4.858547 3.990187 3.465526 4.155409 14 C 2.875575 3.567345 3.485813 2.046396 2.321296 15 H 2.900177 3.271567 3.731728 2.283609 2.219647 16 H 3.655987 4.376588 4.256960 2.510158 2.538625 11 12 13 14 15 11 H 0.000000 12 C 2.735847 0.000000 13 H 3.191583 1.085692 0.000000 14 C 2.296450 1.392798 2.124955 0.000000 15 H 2.929451 2.168444 3.060195 1.088463 0.000000 16 H 2.439005 2.155188 2.445934 1.083307 1.814086 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 -1.371613 0.475684 -0.290055 2 1 0 -2.089616 0.807447 -1.036442 3 6 0 -0.687576 1.285693 0.528342 4 1 0 -0.268567 0.926753 1.464993 5 1 0 -0.765731 2.362102 0.475045 6 6 0 1.291952 0.977275 -0.279106 7 1 0 1.698207 1.660990 0.447380 8 1 0 0.970591 1.419737 -1.212794 9 6 0 1.555713 -0.399929 -0.228750 10 1 0 2.182666 -0.817095 0.551590 11 1 0 1.516473 -0.998862 -1.132571 12 6 0 -1.084942 -0.928174 -0.288470 13 1 0 -1.610251 -1.611906 -0.948235 14 6 0 -0.050178 -1.448297 0.485235 15 1 0 0.175899 -1.047611 1.471689 16 1 0 0.270194 -2.475068 0.356170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117943 3.8882565 2.4626193 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 144.1914485718 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998709 -0.009569 -0.004237 0.049710 Ang= -5.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.117369244021 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0056 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 -0.029042493 0.047182549 0.020179921 2 1 0.002108182 -0.004341701 0.000953876 3 6 0.026899771 -0.024993520 -0.019913115 4 1 0.000853787 -0.001677709 -0.001902996 5 1 -0.000307618 -0.001818487 -0.000777808 6 6 -0.002238955 0.023362707 0.000290466 7 1 -0.000225909 0.000365333 -0.000460830 8 1 0.001753070 -0.001309537 -0.000557353 9 6 0.000351323 -0.016997360 0.001157304 10 1 0.001614386 -0.001938181 0.001137058 11 1 0.002004364 -0.001763798 0.000862231 12 6 0.003035761 -0.003024245 -0.009917517 13 1 0.000676960 -0.004579125 0.005550210 14 6 -0.005911516 -0.008098395 0.003177058 15 1 -0.000362016 -0.000170818 0.000685166 16 1 -0.001209097 -0.000197714 -0.000463671 ------------------------------------------------------------------- Cartesian Forces: Max 0.047182549 RMS 0.011548178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039818337 RMS 0.005502582 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12006 -0.01150 0.00483 0.00587 0.00768 Eigenvalues --- 0.01089 0.01470 0.02139 0.02324 0.02568 Eigenvalues --- 0.02665 0.02775 0.03009 0.03248 0.03695 Eigenvalues --- 0.03838 0.04453 0.04644 0.04997 0.05442 Eigenvalues --- 0.05530 0.05998 0.06320 0.06538 0.07530 Eigenvalues --- 0.08815 0.10027 0.11437 0.21050 0.23752 Eigenvalues --- 0.23804 0.23932 0.24094 0.24463 0.24694 Eigenvalues --- 0.25471 0.25968 0.26129 0.27637 0.37997 Eigenvalues --- 0.42101 0.50246 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.65727 0.58593 0.16997 -0.15807 -0.13479 R2 R14 D26 A27 D4 1 -0.13284 -0.12847 0.12206 -0.09361 0.09351 RFO step: Lambda0=4.365188858D-05 Lambda=-1.64053604D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.06923409 RMS(Int)= 0.00269464 Iteration 2 RMS(Cart)= 0.00309577 RMS(Int)= 0.00106363 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00106363 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05511 0.00100 0.00000 0.00096 0.00096 2.05607 R2 2.53096 0.03982 0.00000 0.13328 0.13412 2.66508 R3 2.70766 -0.01683 0.00000 -0.06726 -0.06706 2.64059 R4 2.05427 0.00133 0.00000 -0.00135 -0.00135 2.05291 R5 2.04196 0.00173 0.00000 -0.00307 -0.00307 2.03889 R6 4.08182 -0.00069 0.00000 -0.07649 -0.07715 4.00467 R7 2.03555 -0.00002 0.00000 0.00593 0.00593 2.04148 R8 2.04477 -0.00036 0.00000 0.00433 0.00433 2.04909 R9 2.65155 -0.02000 0.00000 -0.04831 -0.04835 2.60319 R10 2.04931 -0.00084 0.00000 -0.00344 -0.00344 2.04587 R11 2.05029 -0.00052 0.00000 -0.00043 -0.00043 2.04986 R12 3.86713 0.00539 0.00000 0.15109 0.15149 4.01861 R13 2.05166 0.00028 0.00000 0.00825 0.00825 2.05992 R14 2.63201 -0.00648 0.00000 -0.04118 -0.04179 2.59022 R15 2.05690 -0.00065 0.00000 -0.00276 -0.00276 2.05414 R16 2.04715 -0.00043 0.00000 -0.00216 -0.00216 2.04499 A1 2.17983 -0.00387 0.00000 -0.08854 -0.08907 2.09076 A2 2.01723 0.00510 0.00000 0.07588 0.07456 2.09179 A3 2.08254 -0.00144 0.00000 0.00925 0.01019 2.09273 A4 2.12194 -0.00071 0.00000 -0.01109 -0.01057 2.11137 A5 2.13576 0.00199 0.00000 0.00295 0.00218 2.13794 A6 1.72468 -0.00427 0.00000 -0.00484 -0.00566 1.71903 A7 1.98155 -0.00112 0.00000 -0.00358 -0.00399 1.97756 A8 1.49242 0.00131 0.00000 0.03310 0.03197 1.52439 A9 1.76204 0.00252 0.00000 0.00956 0.01143 1.77348 A10 1.57369 -0.00386 0.00000 -0.05033 -0.04784 1.52584 A11 1.56279 0.00181 0.00000 0.05670 0.05751 1.62031 A12 1.87444 0.00279 0.00000 0.02041 0.01616 1.89061 A13 2.02020 -0.00034 0.00000 -0.00659 -0.00595 2.01425 A14 2.12692 0.00081 0.00000 0.00122 0.00074 2.12766 A15 2.08077 -0.00078 0.00000 -0.00405 -0.00430 2.07647 A16 2.10839 -0.00267 0.00000 -0.00272 -0.00228 2.10611 A17 2.10033 0.00071 0.00000 0.00619 0.00586 2.10619 A18 1.94748 0.00043 0.00000 -0.02083 -0.02360 1.92388 A19 1.99105 0.00092 0.00000 -0.00216 -0.00203 1.98902 A20 1.57635 0.00328 0.00000 0.04168 0.04238 1.61873 A21 1.55026 -0.00105 0.00000 -0.02301 -0.02136 1.52889 A22 2.11713 -0.00531 0.00000 -0.05464 -0.05444 2.06268 A23 2.11197 -0.00061 0.00000 -0.00041 -0.00078 2.11119 A24 2.05089 0.00576 0.00000 0.05497 0.05507 2.10596 A25 1.77000 0.00360 0.00000 0.02681 0.02451 1.79451 A26 1.53541 -0.00114 0.00000 -0.01544 -0.01498 1.52043 A27 1.78434 -0.00075 0.00000 -0.03380 -0.03265 1.75169 A28 2.11798 0.00147 0.00000 0.01032 0.01041 2.12839 A29 2.10305 -0.00262 0.00000 -0.00111 -0.00056 2.10249 A30 1.97736 0.00044 0.00000 -0.00038 -0.00097 1.97639 D1 2.75428 0.00147 0.00000 0.00381 0.00288 2.75716 D2 -0.05282 0.00109 0.00000 0.04782 0.04643 -0.00639 D3 -1.95576 0.00028 0.00000 0.03830 0.03546 -1.92030 D4 -0.48239 -0.00104 0.00000 -0.03698 -0.03702 -0.51942 D5 2.99369 -0.00142 0.00000 0.00702 0.00652 3.00021 D6 1.09074 -0.00223 0.00000 -0.00250 -0.00444 1.08630 D7 -0.07169 0.00054 0.00000 -0.00146 -0.00349 -0.07518 D8 2.98195 -0.00148 0.00000 0.00021 -0.00280 2.97915 D9 -3.12685 0.00326 0.00000 0.04410 0.04514 -3.08171 D10 -0.07320 0.00124 0.00000 0.04577 0.04583 -0.02737 D11 3.14030 0.00188 0.00000 -0.07134 -0.07235 3.06795 D12 1.12011 0.00218 0.00000 -0.06509 -0.06500 1.05510 D13 -0.98479 0.00187 0.00000 -0.08475 -0.08633 -1.07112 D14 -1.02596 0.00133 0.00000 -0.07814 -0.07867 -1.10464 D15 -3.04616 0.00163 0.00000 -0.07189 -0.07133 -3.11749 D16 1.13213 0.00132 0.00000 -0.09155 -0.09266 1.03948 D17 0.94846 0.00041 0.00000 -0.07596 -0.07646 0.87200 D18 -1.07173 0.00072 0.00000 -0.06971 -0.06912 -1.14085 D19 3.10656 0.00041 0.00000 -0.08937 -0.09045 3.01612 D20 -1.77056 0.00181 0.00000 0.11257 0.11242 -1.65815 D21 1.82367 0.00422 0.00000 0.10975 0.10889 1.93257 D22 0.04546 0.00488 0.00000 0.14998 0.14883 0.19429 D23 -0.00012 -0.00074 0.00000 0.06399 0.06376 0.06365 D24 -2.68907 0.00167 0.00000 0.06117 0.06024 -2.62882 D25 1.81591 0.00233 0.00000 0.10140 0.10018 1.91609 D26 2.77541 -0.00180 0.00000 0.03255 0.03341 2.80882 D27 0.08646 0.00061 0.00000 0.02974 0.02989 0.11635 D28 -1.69175 0.00127 0.00000 0.06997 0.06983 -1.62192 D29 0.85387 0.00286 0.00000 -0.11636 -0.11592 0.73795 D30 -1.26843 0.00131 0.00000 -0.12581 -0.12524 -1.39367 D31 3.03547 0.00115 0.00000 -0.12015 -0.11999 2.91548 D32 3.01049 0.00160 0.00000 -0.10504 -0.10499 2.90550 D33 0.88819 0.00004 0.00000 -0.11449 -0.11432 0.77387 D34 -1.09109 -0.00012 0.00000 -0.10883 -0.10907 -1.20016 D35 -1.28167 0.00246 0.00000 -0.10796 -0.10830 -1.38997 D36 2.87922 0.00090 0.00000 -0.11742 -0.11762 2.76159 D37 0.89993 0.00074 0.00000 -0.11175 -0.11237 0.78756 D38 -1.00941 0.00061 0.00000 0.02840 0.02933 -0.98009 D39 0.64220 0.00188 0.00000 0.02934 0.02963 0.67183 D40 -2.95901 0.00015 0.00000 0.05184 0.05282 -2.90619 D41 2.04746 -0.00186 0.00000 0.02476 0.02463 2.07209 D42 -2.58411 -0.00060 0.00000 0.02570 0.02493 -2.55918 D43 0.09787 -0.00232 0.00000 0.04820 0.04812 0.14599 Item Value Threshold Converged? Maximum Force 0.039818 0.000450 NO RMS Force 0.005503 0.000300 NO Maximum Displacement 0.216322 0.001800 NO RMS Displacement 0.069253 0.001200 NO Predicted change in Energy=-9.831197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497882 1.161046 0.134742 2 1 0 -0.148325 0.659862 0.852395 3 6 0 1.372444 0.401986 -0.670189 4 1 0 1.754794 0.797272 -1.607059 5 1 0 1.436326 -0.672936 -0.602677 6 6 0 3.205038 0.994583 0.213747 7 1 0 3.693697 0.289966 -0.443360 8 1 0 2.923725 0.605949 1.186168 9 6 0 3.342922 2.355827 0.053591 10 1 0 3.904046 2.759858 -0.779468 11 1 0 3.279426 3.022684 0.906778 12 6 0 0.577245 2.556105 0.126011 13 1 0 -0.072938 3.112985 0.800829 14 6 0 1.517456 3.204207 -0.632105 15 1 0 1.793573 2.858625 -1.625035 16 1 0 1.719934 4.255472 -0.474246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088023 0.000000 3 C 1.410299 2.167371 0.000000 4 H 2.178538 3.112821 1.086356 0.000000 5 H 2.188139 2.530751 1.078932 1.808788 0.000000 6 C 2.713420 3.430008 2.119178 2.336123 2.564276 7 H 3.362472 4.071478 2.334998 2.317520 2.459326 8 H 2.701544 3.090598 2.427784 3.033994 2.654782 9 C 3.086801 3.962724 2.867775 2.776508 3.638571 10 H 3.872200 4.847130 3.461288 3.025877 4.231426 11 H 3.434927 4.163575 3.604368 3.687321 4.396940 12 C 1.397342 2.156344 2.430330 2.735626 3.419899 13 H 2.139994 2.454822 3.406250 3.808025 4.310557 14 C 2.408753 3.384117 2.806229 2.607719 3.878102 15 H 2.767202 3.839686 2.669112 2.061796 3.693881 16 H 3.382269 4.263657 3.874080 3.639179 4.938231 6 7 8 9 10 6 C 0.000000 7 H 1.080306 0.000000 8 H 1.084333 1.829772 0.000000 9 C 1.377550 2.153551 2.126153 0.000000 10 H 2.142727 2.501516 3.076374 1.082630 0.000000 11 H 2.144533 3.076076 2.458697 1.084740 1.817321 12 C 3.057997 3.895105 3.230017 2.773865 3.453840 13 H 3.946824 4.868776 3.926029 3.577674 4.294001 14 C 2.906172 3.642039 3.469099 2.126559 2.432072 15 H 2.974559 3.406587 3.775533 2.339032 2.275705 16 H 3.648597 4.429665 4.186299 2.553694 2.664652 11 12 13 14 15 11 H 0.000000 12 C 2.851153 0.000000 13 H 3.355253 1.090061 0.000000 14 C 2.346412 1.370683 2.142655 0.000000 15 H 2.940196 2.153401 3.071381 1.087005 0.000000 16 H 2.420539 2.133985 2.479008 1.082162 1.811331 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 -1.229527 0.769914 -0.278383 2 1 0 -1.803372 1.354466 -0.994479 3 6 0 -0.282340 1.408596 0.548579 4 1 0 0.039112 0.956794 1.482770 5 1 0 -0.092075 2.469498 0.499800 6 6 0 1.479268 0.618655 -0.325291 7 1 0 2.038741 1.250848 0.348788 8 1 0 1.257820 1.052538 -1.294045 9 6 0 1.454629 -0.751665 -0.186504 10 1 0 1.953903 -1.231537 0.645684 11 1 0 1.324272 -1.393253 -1.051392 12 6 0 -1.314316 -0.624785 -0.292191 13 1 0 -2.016649 -1.091048 -0.983248 14 6 0 -0.466248 -1.390355 0.465077 15 1 0 -0.164178 -1.094892 1.466593 16 1 0 -0.386373 -2.455566 0.291810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497529 3.8032688 2.4436749 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 143.9323670254 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991751 0.000977 -0.001103 0.128169 Ang= 14.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.115652214645 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014210143 -0.025670534 -0.019139771 2 1 0.000875902 0.000163974 -0.000243904 3 6 -0.009361224 0.015800408 0.017577377 4 1 -0.002148397 -0.000722512 0.000167155 5 1 -0.002330281 0.000862563 0.001760994 6 6 -0.006426865 -0.004204332 -0.000376004 7 1 0.001037538 -0.000485667 0.000095674 8 1 0.000926539 -0.002679734 -0.000425397 9 6 -0.000321560 0.007324035 0.000019360 10 1 -0.000830747 0.000624268 -0.000374849 11 1 -0.000582260 -0.000174763 -0.000372449 12 6 -0.011415967 0.000080510 0.005028166 13 1 0.003265348 0.000901287 0.003814045 14 6 0.011951718 0.008101347 -0.007793971 15 1 0.001849126 -0.001152311 0.001623714 16 1 -0.000699014 0.001231460 -0.001360140 ------------------------------------------------------------------- Cartesian Forces: Max 0.025670534 RMS 0.007180722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026746015 RMS 0.003713990 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 --- -0.11995 -0.00982 0.00485 0.00728 0.00759 Eigenvalues --- 0.01080 0.01497 0.02145 0.02328 0.02590 Eigenvalues --- 0.02688 0.02772 0.03024 0.03276 0.03698 Eigenvalues --- 0.03880 0.04471 0.04739 0.05053 0.05429 Eigenvalues --- 0.05596 0.06217 0.06357 0.06650 0.07548 Eigenvalues --- 0.08791 0.10173 0.11410 0.21617 0.23752 Eigenvalues --- 0.23811 0.23934 0.24096 0.24577 0.24796 Eigenvalues --- 0.25663 0.25967 0.26133 0.28301 0.40866 Eigenvalues --- 0.44537 0.50231 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.65880 0.58243 0.17170 -0.15684 -0.13632 R14 R2 D26 A27 D4 1 -0.13179 -0.13176 0.12054 -0.09235 0.09216 RFO step: Lambda0=2.239396845D-05 Lambda=-1.10669808D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09418123 RMS(Int)= 0.00528553 Iteration 2 RMS(Cart)= 0.00583706 RMS(Int)= 0.00153565 Iteration 3 RMS(Cart)= 0.00001197 RMS(Int)= 0.00153561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05607 -0.00076 0.00000 0.00586 0.00586 2.06192 R2 2.66508 -0.02675 0.00000 -0.11251 -0.11355 2.55153 R3 2.64059 0.01042 0.00000 0.08138 0.08158 2.72218 R4 2.05291 -0.00116 0.00000 0.00227 0.00227 2.05518 R5 2.03889 -0.00089 0.00000 0.01069 0.01069 2.04958 R6 4.00467 -0.00251 0.00000 -0.05159 -0.05229 3.95237 R7 2.04148 0.00073 0.00000 0.01248 0.01248 2.05397 R8 2.04909 0.00034 0.00000 0.00181 0.00181 2.05090 R9 2.60319 0.00700 0.00000 -0.01874 -0.01923 2.58397 R10 2.04587 0.00009 0.00000 -0.00122 -0.00122 2.04465 R11 2.04986 -0.00037 0.00000 -0.00700 -0.00700 2.04286 R12 4.01861 -0.00435 0.00000 0.01674 0.01745 4.03606 R13 2.05992 0.00087 0.00000 0.00000 0.00000 2.05992 R14 2.59022 0.01324 0.00000 0.06435 0.06559 2.65580 R15 2.05414 -0.00065 0.00000 -0.01253 -0.01253 2.04161 R16 2.04499 0.00087 0.00000 -0.00184 -0.00184 2.04315 A1 2.09076 -0.00170 0.00000 -0.03741 -0.03769 2.05307 A2 2.09179 -0.00121 0.00000 -0.00350 -0.00480 2.08699 A3 2.09273 0.00283 0.00000 0.03019 0.02819 2.12092 A4 2.11137 0.00051 0.00000 0.02175 0.02163 2.13300 A5 2.13794 -0.00222 0.00000 -0.02527 -0.02493 2.11301 A6 1.71903 0.00141 0.00000 -0.03441 -0.03466 1.68437 A7 1.97756 0.00095 0.00000 -0.01051 -0.01156 1.96599 A8 1.52439 0.00072 0.00000 0.06985 0.06831 1.59270 A9 1.77348 0.00023 0.00000 0.01368 0.01437 1.78784 A10 1.52584 0.00126 0.00000 -0.02930 -0.02818 1.49766 A11 1.62031 -0.00255 0.00000 0.03900 0.04145 1.66176 A12 1.89061 0.00160 0.00000 0.00650 0.00040 1.89100 A13 2.01425 -0.00097 0.00000 -0.04320 -0.04297 1.97129 A14 2.12766 -0.00103 0.00000 -0.00597 -0.00537 2.12229 A15 2.07647 0.00175 0.00000 0.03976 0.03922 2.11569 A16 2.10611 0.00150 0.00000 0.00483 0.00371 2.10982 A17 2.10619 -0.00101 0.00000 0.03443 0.03501 2.14121 A18 1.92388 -0.00036 0.00000 0.01373 0.01027 1.93414 A19 1.98902 -0.00016 0.00000 -0.01156 -0.01331 1.97570 A20 1.61873 -0.00196 0.00000 -0.02359 -0.02064 1.59809 A21 1.52889 0.00148 0.00000 -0.06110 -0.06039 1.46850 A22 2.06268 0.00155 0.00000 -0.05620 -0.05878 2.00391 A23 2.11119 -0.00100 0.00000 0.00260 0.00205 2.11324 A24 2.10596 -0.00065 0.00000 0.04386 0.03989 2.14586 A25 1.79451 -0.00443 0.00000 -0.04475 -0.04717 1.74734 A26 1.52043 0.00101 0.00000 -0.03287 -0.03263 1.48779 A27 1.75169 0.00168 0.00000 0.02363 0.02460 1.77628 A28 2.12839 -0.00085 0.00000 -0.00615 -0.00678 2.12161 A29 2.10249 0.00197 0.00000 0.00180 0.00104 2.10353 A30 1.97639 -0.00036 0.00000 0.02817 0.02802 2.00441 D1 2.75716 -0.00116 0.00000 0.00569 0.00493 2.76209 D2 -0.00639 0.00110 0.00000 0.05308 0.05253 0.04614 D3 -1.92030 0.00064 0.00000 0.07089 0.06807 -1.85223 D4 -0.51942 -0.00189 0.00000 -0.08569 -0.08601 -0.60543 D5 3.00021 0.00036 0.00000 -0.03831 -0.03840 2.96181 D6 1.08630 -0.00010 0.00000 -0.02049 -0.02287 1.06343 D7 -0.07518 0.00064 0.00000 0.09979 0.09614 0.02096 D8 2.97915 -0.00075 0.00000 -0.02478 -0.02504 2.95412 D9 -3.08171 0.00142 0.00000 0.19386 0.19130 -2.89041 D10 -0.02737 0.00002 0.00000 0.06929 0.07012 0.04275 D11 3.06795 -0.00102 0.00000 -0.12061 -0.11992 2.94803 D12 1.05510 -0.00015 0.00000 -0.07534 -0.07400 0.98110 D13 -1.07112 -0.00140 0.00000 -0.13663 -0.13558 -1.20670 D14 -1.10464 -0.00035 0.00000 -0.08961 -0.09031 -1.19495 D15 -3.11749 0.00051 0.00000 -0.04434 -0.04439 3.12131 D16 1.03948 -0.00073 0.00000 -0.10563 -0.10597 0.93351 D17 0.87200 0.00077 0.00000 -0.08559 -0.08555 0.78645 D18 -1.14085 0.00164 0.00000 -0.04032 -0.03963 -1.18048 D19 3.01612 0.00039 0.00000 -0.10162 -0.10121 2.91491 D20 -1.65815 -0.00129 0.00000 0.17705 0.17921 -1.47893 D21 1.93257 -0.00211 0.00000 0.10800 0.10898 2.04155 D22 0.19429 -0.00325 0.00000 0.15928 0.16208 0.35637 D23 0.06365 0.00094 0.00000 0.14216 0.14207 0.20572 D24 -2.62882 0.00012 0.00000 0.07311 0.07184 -2.55698 D25 1.91609 -0.00102 0.00000 0.12439 0.12494 2.04102 D26 2.80882 -0.00001 0.00000 0.10536 0.10638 2.91521 D27 0.11635 -0.00083 0.00000 0.03630 0.03615 0.15251 D28 -1.62192 -0.00197 0.00000 0.08758 0.08925 -1.53267 D29 0.73795 -0.00179 0.00000 -0.15784 -0.15521 0.58274 D30 -1.39367 -0.00079 0.00000 -0.13999 -0.13964 -1.53331 D31 2.91548 -0.00064 0.00000 -0.16335 -0.16251 2.75298 D32 2.90550 -0.00117 0.00000 -0.15952 -0.15790 2.74760 D33 0.77387 -0.00017 0.00000 -0.14167 -0.14232 0.63155 D34 -1.20016 -0.00002 0.00000 -0.16504 -0.16519 -1.36535 D35 -1.38997 -0.00123 0.00000 -0.17260 -0.17054 -1.56051 D36 2.76159 -0.00023 0.00000 -0.15474 -0.15497 2.60662 D37 0.78756 -0.00008 0.00000 -0.17811 -0.17783 0.60972 D38 -0.98009 -0.00036 0.00000 0.00424 0.00591 -0.97418 D39 0.67183 -0.00223 0.00000 -0.06612 -0.06447 0.60736 D40 -2.90619 -0.00022 0.00000 0.00576 0.00813 -2.89806 D41 2.07209 -0.00168 0.00000 -0.12847 -0.13041 1.94168 D42 -2.55918 -0.00355 0.00000 -0.19882 -0.20078 -2.75996 D43 0.14599 -0.00154 0.00000 -0.12694 -0.12819 0.01780 Item Value Threshold Converged? Maximum Force 0.026746 0.000450 NO RMS Force 0.003714 0.000300 NO Maximum Displacement 0.309712 0.001800 NO RMS Displacement 0.094436 0.001200 NO Predicted change in Energy=-7.642259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525726 1.117748 0.057738 2 1 0 -0.080842 0.570192 0.780789 3 6 0 1.388806 0.408310 -0.700462 4 1 0 1.767280 0.780055 -1.649852 5 1 0 1.444317 -0.672089 -0.623052 6 6 0 3.128849 1.020491 0.285376 7 1 0 3.628731 0.237900 -0.279467 8 1 0 2.805906 0.692493 1.268218 9 6 0 3.335115 2.344358 0.012339 10 1 0 3.849997 2.652047 -0.888166 11 1 0 3.324435 3.106953 0.778479 12 6 0 0.590419 2.555114 0.127573 13 1 0 0.020233 2.999639 0.943366 14 6 0 1.525583 3.277096 -0.633566 15 1 0 1.818607 2.955645 -1.622513 16 1 0 1.724085 4.317539 -0.416680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091121 0.000000 3 C 1.350213 2.092887 0.000000 4 H 2.138073 3.060656 1.087556 0.000000 5 H 2.123865 2.416639 1.084591 1.807580 0.000000 6 C 2.614867 3.278769 2.091505 2.378401 2.554941 7 H 3.242912 3.872402 2.285507 2.374213 2.391192 8 H 2.616357 2.930164 2.442260 3.098636 2.700539 9 C 3.065827 3.925168 2.836280 2.769121 3.616323 10 H 3.781479 4.750897 3.335723 2.902108 4.111869 11 H 3.508443 4.246301 3.635464 3.706208 4.447504 12 C 1.440514 2.194811 2.435534 2.774000 3.421610 13 H 2.140414 2.436977 3.360081 3.834515 4.238309 14 C 2.477983 3.450845 2.872824 2.706746 3.950036 15 H 2.805824 3.882544 2.742958 2.176367 3.781464 16 H 3.449609 4.328314 3.933830 3.746515 5.001725 6 7 8 9 10 6 C 0.000000 7 H 1.086913 0.000000 8 H 1.085289 1.810808 0.000000 9 C 1.367376 2.146747 2.141483 0.000000 10 H 2.135235 2.499516 3.095152 1.081982 0.000000 11 H 2.152841 3.072997 2.517604 1.081035 1.805786 12 C 2.970454 3.842721 3.111078 2.755186 3.415548 13 H 3.743457 4.705718 3.631587 3.504946 4.259392 14 C 2.916708 3.712861 3.454878 2.135791 2.420415 15 H 3.016885 3.530787 3.801702 2.312187 2.181279 16 H 3.651955 4.504438 4.141277 2.583200 2.741471 11 12 13 14 15 11 H 0.000000 12 C 2.864096 0.000000 13 H 3.310053 1.090061 0.000000 14 C 2.293183 1.405391 2.197674 0.000000 15 H 2.838164 2.175241 3.133659 1.080375 0.000000 16 H 2.335604 2.165076 2.547488 1.081186 1.821462 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 -1.335560 0.548982 -0.220515 2 1 0 -1.974276 1.057395 -0.944464 3 6 0 -0.558251 1.314431 0.575069 4 1 0 -0.167727 0.954167 1.524004 5 1 0 -0.601020 2.397027 0.525126 6 6 0 1.251795 0.890503 -0.383270 7 1 0 1.664976 1.700540 0.212130 8 1 0 0.921313 1.213191 -1.365362 9 6 0 1.573395 -0.415578 -0.137418 10 1 0 2.094859 -0.698287 0.767478 11 1 0 1.649725 -1.155561 -0.921787 12 6 0 -1.136998 -0.874063 -0.323472 13 1 0 -1.645933 -1.347435 -1.163196 14 6 0 -0.155894 -1.526972 0.442209 15 1 0 0.084737 -1.206077 1.445370 16 1 0 0.142428 -2.538772 0.205080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3103537 3.9479051 2.4735090 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 144.1183784467 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994518 -0.005494 0.000952 -0.104413 Ang= -12.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.118508316546 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0056 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 -0.015257768 0.031716083 0.015411892 2 1 -0.003332849 0.005407286 0.001967800 3 6 0.012272253 -0.014386473 -0.021139303 4 1 0.002246113 -0.000040655 0.000616403 5 1 0.000462534 -0.000589457 -0.000528704 6 6 0.007515020 -0.010475203 0.001849676 7 1 -0.000497430 0.000947686 -0.000519792 8 1 0.000547199 0.000676280 0.000185432 9 6 0.005395951 0.009035261 0.000237754 10 1 0.001838702 -0.000150456 -0.000389759 11 1 -0.000795839 -0.000640601 0.002347321 12 6 0.016629854 -0.006528609 -0.014137302 13 1 0.002987716 0.004235883 -0.003741660 14 6 -0.027836867 -0.018272347 0.019528636 15 1 -0.000529330 -0.000225005 -0.000507552 16 1 -0.001645261 -0.000709672 -0.001180843 ------------------------------------------------------------------- Cartesian Forces: Max 0.031716083 RMS 0.009873323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032811616 RMS 0.005945816 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 --- -0.11978 -0.00707 0.00488 0.00686 0.00742 Eigenvalues --- 0.01073 0.01520 0.02139 0.02356 0.02604 Eigenvalues --- 0.02720 0.02772 0.03060 0.03271 0.03682 Eigenvalues --- 0.04124 0.04461 0.04873 0.05091 0.05564 Eigenvalues --- 0.05923 0.06394 0.06449 0.06849 0.07476 Eigenvalues --- 0.08698 0.10358 0.11401 0.22355 0.23752 Eigenvalues --- 0.23813 0.23933 0.24093 0.24605 0.24800 Eigenvalues --- 0.25732 0.25973 0.26138 0.29156 0.40727 Eigenvalues --- 0.46275 0.51101 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 R14 1 -0.65417 -0.58240 -0.17517 0.15896 0.13432 D24 R2 D26 A27 D42 1 0.13395 0.12709 -0.12556 0.09200 0.09011 RFO step: Lambda0=1.047710098D-04 Lambda=-1.23718179D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.06483452 RMS(Int)= 0.00274124 Iteration 2 RMS(Cart)= 0.00290893 RMS(Int)= 0.00084254 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00084252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06192 0.00044 0.00000 -0.00315 -0.00315 2.05877 R2 2.55153 0.03042 0.00000 0.08610 0.08689 2.63842 R3 2.72218 -0.02115 0.00000 -0.08824 -0.08769 2.63449 R4 2.05518 0.00023 0.00000 -0.00468 -0.00468 2.05050 R5 2.04958 0.00057 0.00000 -0.00244 -0.00244 2.04714 R6 3.95237 0.00589 0.00000 -0.04617 -0.04643 3.90595 R7 2.05397 -0.00064 0.00000 -0.00323 -0.00323 2.05074 R8 2.05090 -0.00020 0.00000 -0.00190 -0.00190 2.04900 R9 2.58397 0.00660 0.00000 0.05880 0.05851 2.64248 R10 2.04465 0.00116 0.00000 -0.00117 -0.00117 2.04348 R11 2.04286 0.00122 0.00000 -0.00630 -0.00630 2.03656 R12 4.03606 0.00732 0.00000 0.07680 0.07653 4.11259 R13 2.05992 -0.00264 0.00000 0.00420 0.00420 2.06411 R14 2.65580 -0.03281 0.00000 -0.07014 -0.07038 2.58542 R15 2.04161 0.00039 0.00000 0.00375 0.00375 2.04536 R16 2.04315 -0.00122 0.00000 0.00209 0.00209 2.04523 A1 2.05307 0.00833 0.00000 0.09047 0.08975 2.14282 A2 2.08699 -0.00423 0.00000 -0.06612 -0.06614 2.02085 A3 2.12092 -0.00383 0.00000 -0.02979 -0.02945 2.09148 A4 2.13300 -0.00176 0.00000 -0.01647 -0.01643 2.11657 A5 2.11301 0.00248 0.00000 -0.01021 -0.01055 2.10246 A6 1.68437 0.00077 0.00000 0.02730 0.02471 1.70908 A7 1.96599 -0.00036 0.00000 0.00872 0.00817 1.97416 A8 1.59270 -0.00032 0.00000 0.01311 0.01426 1.60695 A9 1.78784 -0.00172 0.00000 0.00306 0.00441 1.79225 A10 1.49766 0.00112 0.00000 0.01913 0.02076 1.51842 A11 1.66176 0.00411 0.00000 0.05987 0.05952 1.72128 A12 1.89100 -0.00567 0.00000 -0.02922 -0.03074 1.86027 A13 1.97129 0.00025 0.00000 0.00017 -0.00122 1.97007 A14 2.12229 0.00211 0.00000 -0.00691 -0.00731 2.11498 A15 2.11569 -0.00186 0.00000 -0.01157 -0.01081 2.10487 A16 2.10982 -0.00094 0.00000 -0.03014 -0.02936 2.08046 A17 2.14121 0.00023 0.00000 -0.01499 -0.01516 2.12604 A18 1.93414 -0.00449 0.00000 -0.04928 -0.05161 1.88253 A19 1.97570 0.00079 0.00000 0.04881 0.04825 2.02396 A20 1.59809 0.00373 0.00000 0.03083 0.02949 1.62758 A21 1.46850 0.00117 0.00000 0.02468 0.02609 1.49459 A22 2.00391 0.00411 0.00000 0.09824 0.09804 2.10195 A23 2.11324 0.00363 0.00000 0.01478 0.01427 2.12751 A24 2.14586 -0.00735 0.00000 -0.11731 -0.11678 2.02908 A25 1.74734 0.00985 0.00000 0.03617 0.03621 1.78355 A26 1.48779 -0.00309 0.00000 -0.04591 -0.04672 1.44107 A27 1.77628 -0.00301 0.00000 0.00483 0.00528 1.78156 A28 2.12161 0.00148 0.00000 0.02530 0.02522 2.14683 A29 2.10353 -0.00341 0.00000 -0.00610 -0.00603 2.09750 A30 2.00441 0.00055 0.00000 -0.01835 -0.01837 1.98604 D1 2.76209 0.00149 0.00000 -0.01319 -0.01174 2.75036 D2 0.04614 0.00054 0.00000 0.03597 0.03617 0.08231 D3 -1.85223 0.00130 0.00000 0.01715 0.01776 -1.83447 D4 -0.60543 0.00232 0.00000 -0.04845 -0.04879 -0.65422 D5 2.96181 0.00138 0.00000 0.00070 -0.00088 2.96092 D6 1.06343 0.00213 0.00000 -0.01811 -0.01930 1.04414 D7 0.02096 0.00187 0.00000 0.09772 0.09962 0.12058 D8 2.95412 0.00291 0.00000 0.06183 0.06243 3.01655 D9 -2.89041 -0.00056 0.00000 0.11378 0.11460 -2.77581 D10 0.04275 0.00048 0.00000 0.07789 0.07741 0.12015 D11 2.94803 0.00244 0.00000 -0.07834 -0.07859 2.86944 D12 0.98110 0.00227 0.00000 -0.07735 -0.07851 0.90259 D13 -1.20670 0.00437 0.00000 -0.08259 -0.08315 -1.28986 D14 -1.19495 0.00068 0.00000 -0.09034 -0.09004 -1.28499 D15 3.12131 0.00052 0.00000 -0.08934 -0.08996 3.03135 D16 0.93351 0.00262 0.00000 -0.09458 -0.09460 0.83890 D17 0.78645 0.00002 0.00000 -0.07770 -0.07738 0.70908 D18 -1.18048 -0.00014 0.00000 -0.07671 -0.07729 -1.25777 D19 2.91491 0.00196 0.00000 -0.08195 -0.08194 2.83297 D20 -1.47893 0.00089 0.00000 0.12206 0.12072 -1.35821 D21 2.04155 0.00045 0.00000 0.10009 0.09884 2.14039 D22 0.35637 0.00194 0.00000 0.10949 0.10725 0.46362 D23 0.20572 -0.00060 0.00000 0.12382 0.12351 0.32923 D24 -2.55698 -0.00103 0.00000 0.10185 0.10163 -2.45535 D25 2.04102 0.00046 0.00000 0.11125 0.11004 2.15106 D26 2.91521 0.00085 0.00000 0.07292 0.07298 2.98819 D27 0.15251 0.00041 0.00000 0.05095 0.05110 0.20360 D28 -1.53267 0.00190 0.00000 0.06035 0.05951 -1.47317 D29 0.58274 0.00217 0.00000 -0.08646 -0.08733 0.49540 D30 -1.53331 0.00104 0.00000 -0.10529 -0.10517 -1.63849 D31 2.75298 0.00109 0.00000 -0.07778 -0.07767 2.67531 D32 2.74760 0.00161 0.00000 -0.11943 -0.12075 2.62685 D33 0.63155 0.00049 0.00000 -0.13826 -0.13859 0.49296 D34 -1.36535 0.00053 0.00000 -0.11076 -0.11109 -1.47644 D35 -1.56051 0.00202 0.00000 -0.07379 -0.07449 -1.63500 D36 2.60662 0.00089 0.00000 -0.09263 -0.09233 2.51429 D37 0.60972 0.00093 0.00000 -0.06512 -0.06482 0.54490 D38 -0.97418 -0.00206 0.00000 -0.01873 -0.01814 -0.99232 D39 0.60736 0.00062 0.00000 -0.04630 -0.04639 0.56098 D40 -2.89806 -0.00380 0.00000 -0.04729 -0.04752 -2.94558 D41 1.94168 0.00061 0.00000 -0.02980 -0.02838 1.91331 D42 -2.75996 0.00328 0.00000 -0.05738 -0.05662 -2.81659 D43 0.01780 -0.00113 0.00000 -0.05837 -0.05775 -0.03995 Item Value Threshold Converged? Maximum Force 0.032812 0.000450 NO RMS Force 0.005946 0.000300 NO Maximum Displacement 0.181634 0.001800 NO RMS Displacement 0.065137 0.001200 NO Predicted change in Energy=-8.148989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493335 1.120769 0.031333 2 1 0 -0.167624 0.627236 0.743000 3 6 0 1.438401 0.428367 -0.728131 4 1 0 1.824741 0.837540 -1.655877 5 1 0 1.492138 -0.652750 -0.685251 6 6 0 3.124457 1.008548 0.317258 7 1 0 3.644115 0.197984 -0.183351 8 1 0 2.795156 0.744864 1.316110 9 6 0 3.365876 2.343056 -0.023562 10 1 0 3.828250 2.569359 -0.974530 11 1 0 3.415464 3.119756 0.721899 12 6 0 0.570865 2.508672 0.137438 13 1 0 0.082956 3.028399 0.965030 14 6 0 1.466802 3.240619 -0.592888 15 1 0 1.790346 2.955925 -1.585746 16 1 0 1.631967 4.285149 -0.362611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089455 0.000000 3 C 1.396193 2.187028 0.000000 4 H 2.167842 3.125437 1.085078 0.000000 5 H 2.157886 2.536351 1.083301 1.809338 0.000000 6 C 2.648990 3.341325 2.066937 2.368916 2.535626 7 H 3.290142 3.946105 2.283645 2.426414 2.367839 8 H 2.662769 3.019993 2.473838 3.127779 2.767061 9 C 3.122257 4.002159 2.806708 2.702984 3.594938 10 H 3.772509 4.763272 3.218064 2.734497 3.990374 11 H 3.607169 4.364816 3.640733 3.659607 4.462181 12 C 1.394110 2.109946 2.414435 2.753337 3.394135 13 H 2.163159 2.424391 3.385882 3.834427 4.273182 14 C 2.414757 3.359422 2.815645 2.651952 3.894547 15 H 2.768570 3.831383 2.692196 2.119824 3.731267 16 H 3.385997 4.223888 3.878897 3.687235 4.950404 6 7 8 9 10 6 C 0.000000 7 H 1.085204 0.000000 8 H 1.084285 1.807814 0.000000 9 C 1.398340 2.168936 2.162096 0.000000 10 H 2.144801 2.506649 3.105333 1.081361 0.000000 11 H 2.169244 3.067329 2.525466 1.077699 1.830629 12 C 2.967076 3.858374 3.073721 2.804538 3.442486 13 H 3.708117 4.691682 3.562839 3.496365 4.242621 14 C 2.925462 3.763780 3.411392 2.176289 2.484487 15 H 3.032087 3.606856 3.784072 2.301808 2.162422 16 H 3.664132 4.559144 4.087142 2.625475 2.853426 11 12 13 14 15 11 H 0.000000 12 C 2.967619 0.000000 13 H 3.342613 1.092282 0.000000 14 C 2.353839 1.368147 2.094558 0.000000 15 H 2.827203 2.157900 3.070324 1.082358 0.000000 16 H 2.390641 2.128816 2.396140 1.082290 1.813279 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 -1.206020 0.829259 -0.203878 2 1 0 -1.775233 1.414260 -0.925461 3 6 0 -0.193675 1.379419 0.584689 4 1 0 0.109903 0.914191 1.516782 5 1 0 0.009161 2.443134 0.554551 6 6 0 1.421772 0.580348 -0.427263 7 1 0 2.035461 1.307988 0.093884 8 1 0 1.156425 0.894144 -1.430656 9 6 0 1.469074 -0.777144 -0.095100 10 1 0 1.872503 -1.071882 0.863918 11 1 0 1.429716 -1.547805 -0.847409 12 6 0 -1.317382 -0.555292 -0.322877 13 1 0 -1.851645 -0.996851 -1.167074 14 6 0 -0.548714 -1.408911 0.420299 15 1 0 -0.213558 -1.178727 1.423386 16 1 0 -0.523066 -2.464521 0.182855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4304895 3.8493382 2.4775348 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 144.1596201137 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992981 0.003576 -0.001082 0.118211 Ang= 13.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.118430413743 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0056 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 0.006986285 -0.012746911 0.000101399 2 1 0.000964675 -0.005968591 -0.002903879 3 6 -0.008284058 0.002813058 0.009690514 4 1 0.000479888 -0.000008561 0.000454235 5 1 -0.000484151 0.000585139 0.000371030 6 6 0.002131593 0.009415132 -0.008477657 7 1 -0.000358247 0.001311483 -0.001086074 8 1 0.000294541 0.001312955 -0.000343646 9 6 -0.007772681 -0.015082214 0.004265767 10 1 0.002014365 0.001693411 0.001817707 11 1 -0.001408816 0.000199555 0.000235173 12 6 -0.001483995 0.012421620 0.007285282 13 1 -0.006228163 -0.003631686 0.000276040 14 6 0.013774624 0.006844231 -0.008561651 15 1 -0.001741929 0.000475682 -0.001785585 16 1 0.001116068 0.000365696 -0.001338655 ------------------------------------------------------------------- Cartesian Forces: Max 0.015082214 RMS 0.005585380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014595136 RMS 0.003436744 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11979 -0.00769 0.00490 0.00729 0.00749 Eigenvalues --- 0.01136 0.01575 0.02154 0.02372 0.02638 Eigenvalues --- 0.02739 0.02773 0.03097 0.03306 0.03698 Eigenvalues --- 0.04299 0.04472 0.04911 0.05106 0.05638 Eigenvalues --- 0.06118 0.06473 0.06538 0.07263 0.07478 Eigenvalues --- 0.09057 0.10446 0.11423 0.23313 0.23754 Eigenvalues --- 0.23819 0.23934 0.24094 0.24678 0.24798 Eigenvalues --- 0.25774 0.25974 0.26138 0.30996 0.40673 Eigenvalues --- 0.46958 0.53142 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 R14 1 -0.65594 -0.58034 -0.17237 0.15618 0.13922 D24 R2 D26 A27 D42 1 0.13629 0.12357 -0.12209 0.09119 0.09024 RFO step: Lambda0=3.477774677D-07 Lambda=-8.22754336D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08396075 RMS(Int)= 0.00391489 Iteration 2 RMS(Cart)= 0.00466186 RMS(Int)= 0.00137467 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00137466 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 0.00022 0.00000 0.00034 0.00034 2.05911 R2 2.63842 -0.01160 0.00000 -0.01307 -0.01218 2.62624 R3 2.63449 0.01424 0.00000 0.01526 0.01605 2.65054 R4 2.05050 -0.00022 0.00000 0.00074 0.00074 2.05124 R5 2.04714 -0.00059 0.00000 -0.00196 -0.00196 2.04518 R6 3.90595 -0.00334 0.00000 0.05637 0.05629 3.96223 R7 2.05074 -0.00065 0.00000 -0.00275 -0.00275 2.04798 R8 2.04900 -0.00073 0.00000 -0.00071 -0.00071 2.04829 R9 2.64248 -0.01239 0.00000 -0.01646 -0.01714 2.62534 R10 2.04348 -0.00038 0.00000 0.00181 0.00181 2.04529 R11 2.03656 0.00024 0.00000 0.00627 0.00627 2.04282 R12 4.11259 -0.00210 0.00000 -0.06709 -0.06762 4.04497 R13 2.06411 0.00126 0.00000 -0.00267 -0.00267 2.06145 R14 2.58542 0.01460 0.00000 0.01482 0.01475 2.60017 R15 2.04536 0.00099 0.00000 0.00278 0.00278 2.04814 R16 2.04523 0.00024 0.00000 -0.00031 -0.00031 2.04493 A1 2.14282 -0.00644 0.00000 -0.02987 -0.03042 2.11239 A2 2.02085 0.00591 0.00000 0.03105 0.03068 2.05153 A3 2.09148 0.00063 0.00000 0.00893 0.00874 2.10021 A4 2.11657 0.00070 0.00000 0.00397 0.00433 2.12090 A5 2.10246 -0.00098 0.00000 0.01048 0.01053 2.11299 A6 1.70908 0.00068 0.00000 0.00982 0.00649 1.71556 A7 1.97416 0.00031 0.00000 0.00189 0.00114 1.97529 A8 1.60695 -0.00208 0.00000 -0.03751 -0.03711 1.56984 A9 1.79225 0.00137 0.00000 -0.01136 -0.00924 1.78301 A10 1.51842 -0.00014 0.00000 0.00092 0.00398 1.52240 A11 1.72128 -0.00244 0.00000 -0.06693 -0.06541 1.65587 A12 1.86027 0.00337 0.00000 0.03266 0.02702 1.88729 A13 1.97007 0.00104 0.00000 0.01480 0.01403 1.98410 A14 2.11498 -0.00095 0.00000 0.00423 0.00376 2.11874 A15 2.10487 -0.00052 0.00000 -0.00416 -0.00294 2.10193 A16 2.08046 -0.00020 0.00000 0.01552 0.01618 2.09664 A17 2.12604 0.00028 0.00000 -0.00387 -0.00444 2.12160 A18 1.88253 0.00468 0.00000 0.03843 0.03237 1.91490 A19 2.02396 -0.00049 0.00000 -0.02435 -0.02460 1.99936 A20 1.62758 -0.00219 0.00000 -0.02171 -0.02047 1.60711 A21 1.49459 -0.00163 0.00000 0.01345 0.01676 1.51135 A22 2.10195 -0.00491 0.00000 -0.02831 -0.02868 2.07327 A23 2.12751 -0.00230 0.00000 -0.00591 -0.00693 2.12059 A24 2.02908 0.00720 0.00000 0.04395 0.04422 2.07330 A25 1.78355 -0.00548 0.00000 -0.00439 -0.00649 1.77705 A26 1.44107 0.00220 0.00000 0.04278 0.04247 1.48354 A27 1.78156 0.00295 0.00000 -0.00975 -0.00766 1.77390 A28 2.14683 0.00003 0.00000 -0.01391 -0.01435 2.13248 A29 2.09750 0.00097 0.00000 0.00200 0.00231 2.09981 A30 1.98604 -0.00076 0.00000 0.00223 0.00214 1.98818 D1 2.75036 -0.00113 0.00000 0.00380 0.00497 2.75532 D2 0.08231 -0.00125 0.00000 -0.03718 -0.03721 0.04511 D3 -1.83447 -0.00302 0.00000 -0.03379 -0.03421 -1.86868 D4 -0.65422 0.00023 0.00000 0.05508 0.05435 -0.59986 D5 2.96092 0.00011 0.00000 0.01410 0.01218 2.97310 D6 1.04414 -0.00166 0.00000 0.01749 0.01517 1.05931 D7 0.12058 -0.00200 0.00000 -0.08942 -0.08806 0.03252 D8 3.01655 -0.00106 0.00000 -0.03571 -0.03623 2.98032 D9 -2.77581 -0.00151 0.00000 -0.12853 -0.12694 -2.90275 D10 0.12015 -0.00057 0.00000 -0.07481 -0.07511 0.04504 D11 2.86944 0.00003 0.00000 0.13507 0.13456 3.00400 D12 0.90259 -0.00099 0.00000 0.12041 0.11971 1.02230 D13 -1.28986 -0.00060 0.00000 0.14379 0.14353 -1.14633 D14 -1.28499 0.00044 0.00000 0.13338 0.13303 -1.15196 D15 3.03135 -0.00058 0.00000 0.11873 0.11818 -3.13365 D16 0.83890 -0.00019 0.00000 0.14211 0.14200 0.98090 D17 0.70908 0.00040 0.00000 0.12386 0.12388 0.83295 D18 -1.25777 -0.00062 0.00000 0.10920 0.10903 -1.14874 D19 2.83297 -0.00023 0.00000 0.13258 0.13285 2.96582 D20 -1.35821 -0.00252 0.00000 -0.17757 -0.17791 -1.53612 D21 2.14039 -0.00109 0.00000 -0.13131 -0.13303 2.00736 D22 0.46362 -0.00225 0.00000 -0.17176 -0.17362 0.29000 D23 0.32923 -0.00088 0.00000 -0.15384 -0.15386 0.17537 D24 -2.45535 0.00056 0.00000 -0.10758 -0.10898 -2.56433 D25 2.15106 -0.00061 0.00000 -0.14803 -0.14957 2.00149 D26 2.98819 -0.00163 0.00000 -0.11380 -0.11252 2.87567 D27 0.20360 -0.00020 0.00000 -0.06754 -0.06764 0.13597 D28 -1.47317 -0.00136 0.00000 -0.10799 -0.10823 -1.58139 D29 0.49540 0.00107 0.00000 0.15286 0.15305 0.64846 D30 -1.63849 0.00056 0.00000 0.15960 0.16000 -1.47849 D31 2.67531 0.00111 0.00000 0.14924 0.14986 2.82517 D32 2.62685 0.00120 0.00000 0.17101 0.17067 2.79751 D33 0.49296 0.00069 0.00000 0.17776 0.17761 0.67057 D34 -1.47644 0.00124 0.00000 0.16739 0.16748 -1.30896 D35 -1.63500 0.00080 0.00000 0.14818 0.14742 -1.48758 D36 2.51429 0.00029 0.00000 0.15493 0.15437 2.66866 D37 0.54490 0.00083 0.00000 0.14456 0.14424 0.68913 D38 -0.99232 0.00224 0.00000 -0.00735 -0.00510 -0.99742 D39 0.56098 0.00136 0.00000 0.03872 0.03889 0.59986 D40 -2.94558 0.00202 0.00000 0.00701 0.00800 -2.93758 D41 1.91331 0.00160 0.00000 0.03496 0.03707 1.95038 D42 -2.81659 0.00072 0.00000 0.08104 0.08105 -2.73553 D43 -0.03995 0.00138 0.00000 0.04932 0.05017 0.01022 Item Value Threshold Converged? Maximum Force 0.014595 0.000450 NO RMS Force 0.003437 0.000300 NO Maximum Displacement 0.303155 0.001800 NO RMS Displacement 0.083622 0.001200 NO Predicted change in Energy=-5.680856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497815 1.138878 0.077200 2 1 0 -0.146578 0.648261 0.806141 3 6 0 1.393681 0.407845 -0.693783 4 1 0 1.773857 0.789031 -1.636336 5 1 0 1.444322 -0.670644 -0.619003 6 6 0 3.165476 1.000202 0.258110 7 1 0 3.675264 0.256993 -0.343773 8 1 0 2.869409 0.639611 1.236464 9 6 0 3.343427 2.359577 0.033377 10 1 0 3.867810 2.700088 -0.850075 11 1 0 3.315554 3.075296 0.843047 12 6 0 0.579083 2.538427 0.121464 13 1 0 0.024976 3.072658 0.894486 14 6 0 1.502933 3.229023 -0.628747 15 1 0 1.810565 2.897603 -1.613737 16 1 0 1.679652 4.280643 -0.444714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089634 0.000000 3 C 1.389748 2.163324 0.000000 4 H 2.164921 3.110239 1.085470 0.000000 5 H 2.157531 2.510281 1.082264 1.809479 0.000000 6 C 2.677382 3.375486 2.096722 2.360111 2.554099 7 H 3.324322 4.010221 2.313198 2.359901 2.431741 8 H 2.686562 3.046544 2.440766 3.078237 2.681491 9 C 3.096697 3.963067 2.852986 2.778148 3.635167 10 H 3.828065 4.802953 3.376406 2.941935 4.157947 11 H 3.503696 4.228265 3.629151 3.708258 4.435219 12 C 1.402606 2.137311 2.422309 2.752769 3.405153 13 H 2.151985 2.432064 3.390749 3.831266 4.279895 14 C 2.424321 3.382326 2.824042 2.653714 3.900120 15 H 2.770504 3.840021 2.686820 2.109012 3.722367 16 H 3.397031 4.253699 3.891321 3.690554 4.959939 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083909 1.814649 0.000000 9 C 1.389270 2.161763 2.151835 0.000000 10 H 2.147314 2.502425 3.097744 1.082319 0.000000 11 H 2.161178 3.079085 2.507267 1.081016 1.820008 12 C 3.012348 3.873981 3.177157 2.771524 3.433038 13 H 3.816123 4.773454 3.758652 3.501729 4.236706 14 C 2.918597 3.692316 3.471502 2.140505 2.433393 15 H 2.989937 3.473144 3.787258 2.313466 2.203281 16 H 3.669186 4.492484 4.183180 2.585964 2.729561 11 12 13 14 15 11 H 0.000000 12 C 2.880484 0.000000 13 H 3.290982 1.090871 0.000000 14 C 2.339958 1.375950 2.128155 0.000000 15 H 2.886582 2.157887 3.083854 1.083828 0.000000 16 H 2.405694 2.137083 2.447578 1.082128 1.815641 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 -1.239289 0.762123 -0.243104 2 1 0 -1.816577 1.321590 -0.978658 3 6 0 -0.297645 1.394341 0.560018 4 1 0 0.021769 0.965819 1.504787 5 1 0 -0.143798 2.464141 0.503873 6 6 0 1.433191 0.650373 -0.360288 7 1 0 1.995872 1.333581 0.265111 8 1 0 1.196422 1.050938 -1.339240 9 6 0 1.476719 -0.722735 -0.153529 10 1 0 1.944932 -1.123585 0.736140 11 1 0 1.401334 -1.421266 -0.975093 12 6 0 -1.289196 -0.638086 -0.308110 13 1 0 -1.872112 -1.106698 -1.102221 14 6 0 -0.453142 -1.423344 0.451904 15 1 0 -0.139821 -1.136252 1.448946 16 1 0 -0.371850 -2.484298 0.255007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040293 3.8536919 2.4575353 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 144.0159965270 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.000600 0.001756 -0.023862 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.114477300002 A.U. after 16 cycles NFock= 15 Conv=0.22D-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 0.004943251 -0.007916971 -0.002639218 2 1 0.000284008 -0.002151362 -0.001381060 3 6 -0.004168048 0.003362150 0.006331130 4 1 0.000043700 -0.000009256 0.000376825 5 1 -0.000605782 0.000469914 0.000483951 6 6 -0.000358565 0.005239537 -0.003896517 7 1 0.000051003 0.001001402 -0.000433957 8 1 0.000407317 0.000402044 -0.000164724 9 6 -0.002931493 -0.006814728 0.001430673 10 1 0.000724598 0.000407569 0.000843795 11 1 -0.000766704 -0.000618768 0.000559214 12 6 -0.001126754 0.005477705 0.002969724 13 1 -0.001546175 -0.000975226 0.000361800 14 6 0.005163860 0.001714088 -0.002984872 15 1 -0.000425073 0.000118551 -0.000630552 16 1 0.000310858 0.000293351 -0.001226211 ------------------------------------------------------------------- Cartesian Forces: Max 0.007916971 RMS 0.002734274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008315258 RMS 0.001624003 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 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11963 0.00162 0.00472 0.00717 0.00758 Eigenvalues --- 0.01136 0.01528 0.02140 0.02311 0.02630 Eigenvalues --- 0.02719 0.02768 0.03100 0.03286 0.03698 Eigenvalues --- 0.04242 0.04477 0.04878 0.05081 0.05602 Eigenvalues --- 0.06041 0.06420 0.06517 0.07180 0.07539 Eigenvalues --- 0.09142 0.10415 0.11442 0.23639 0.23757 Eigenvalues --- 0.23832 0.23935 0.24094 0.24759 0.24814 Eigenvalues --- 0.25800 0.25975 0.26137 0.32341 0.40974 Eigenvalues --- 0.47896 0.54649 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.65899 0.58092 0.17015 -0.15282 -0.13616 R14 R2 D26 D42 A27 1 -0.13344 -0.12589 0.12237 -0.09392 -0.09205 RFO step: Lambda0=1.361228755D-09 Lambda=-1.93600324D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06088146 RMS(Int)= 0.00209757 Iteration 2 RMS(Cart)= 0.00258431 RMS(Int)= 0.00073576 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00073576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00012 0.00000 -0.00129 -0.00129 2.05782 R2 2.62624 -0.00832 0.00000 -0.01913 -0.01863 2.60762 R3 2.65054 0.00607 0.00000 0.01882 0.01932 2.66986 R4 2.05124 -0.00032 0.00000 0.00131 0.00131 2.05255 R5 2.04518 -0.00046 0.00000 -0.00082 -0.00082 2.04436 R6 3.96223 -0.00195 0.00000 0.00090 0.00093 3.96316 R7 2.04798 -0.00042 0.00000 -0.00065 -0.00065 2.04733 R8 2.04829 -0.00039 0.00000 0.00097 0.00097 2.04927 R9 2.62534 -0.00677 0.00000 -0.02179 -0.02226 2.60308 R10 2.04529 -0.00021 0.00000 -0.00032 -0.00032 2.04497 R11 2.04282 0.00003 0.00000 0.00300 0.00300 2.04583 R12 4.04497 -0.00112 0.00000 -0.01690 -0.01728 4.02768 R13 2.06145 0.00056 0.00000 -0.00293 -0.00293 2.05852 R14 2.60017 0.00502 0.00000 0.00351 0.00352 2.60369 R15 2.04814 0.00042 0.00000 0.00177 0.00177 2.04991 R16 2.04493 0.00013 0.00000 -0.00129 -0.00129 2.04363 A1 2.11239 -0.00257 0.00000 -0.01602 -0.01613 2.09626 A2 2.05153 0.00220 0.00000 0.01604 0.01599 2.06752 A3 2.10021 0.00039 0.00000 0.00491 0.00466 2.10488 A4 2.12090 0.00033 0.00000 -0.00041 -0.00028 2.12062 A5 2.11299 -0.00074 0.00000 0.00292 0.00303 2.11602 A6 1.71556 0.00049 0.00000 0.01181 0.01030 1.72587 A7 1.97529 0.00033 0.00000 0.00294 0.00278 1.97807 A8 1.56984 -0.00088 0.00000 -0.02854 -0.02833 1.54151 A9 1.78301 0.00061 0.00000 0.00126 0.00215 1.78516 A10 1.52240 0.00030 0.00000 0.01785 0.01938 1.54178 A11 1.65587 -0.00124 0.00000 -0.04654 -0.04551 1.61037 A12 1.88729 0.00151 0.00000 0.02268 0.01954 1.90683 A13 1.98410 0.00048 0.00000 0.00534 0.00539 1.98948 A14 2.11874 -0.00076 0.00000 -0.00155 -0.00185 2.11689 A15 2.10193 0.00002 0.00000 -0.00157 -0.00105 2.10088 A16 2.09664 -0.00012 0.00000 0.01125 0.01170 2.10834 A17 2.12160 -0.00026 0.00000 -0.01207 -0.01227 2.10933 A18 1.91490 0.00154 0.00000 0.01032 0.00684 1.92174 A19 1.99936 0.00016 0.00000 -0.00245 -0.00241 1.99694 A20 1.60711 -0.00098 0.00000 -0.02537 -0.02418 1.58293 A21 1.51135 -0.00006 0.00000 0.02205 0.02395 1.53530 A22 2.07327 -0.00102 0.00000 0.00358 0.00371 2.07698 A23 2.12059 -0.00131 0.00000 -0.01313 -0.01377 2.10682 A24 2.07330 0.00231 0.00000 0.01252 0.01284 2.08614 A25 1.77705 -0.00232 0.00000 -0.02265 -0.02403 1.75303 A26 1.48354 0.00083 0.00000 0.02022 0.02009 1.50364 A27 1.77390 0.00137 0.00000 0.00709 0.00829 1.78219 A28 2.13248 0.00016 0.00000 -0.00716 -0.00722 2.12526 A29 2.09981 0.00046 0.00000 0.01093 0.01131 2.11112 A30 1.98818 -0.00052 0.00000 -0.00539 -0.00556 1.98262 D1 2.75532 -0.00047 0.00000 -0.00558 -0.00511 2.75022 D2 0.04511 -0.00033 0.00000 -0.02140 -0.02142 0.02369 D3 -1.86868 -0.00114 0.00000 -0.03220 -0.03241 -1.90109 D4 -0.59986 -0.00004 0.00000 0.02362 0.02335 -0.57652 D5 2.97310 0.00009 0.00000 0.00780 0.00703 2.98014 D6 1.05931 -0.00072 0.00000 -0.00300 -0.00395 1.05536 D7 0.03252 -0.00033 0.00000 -0.00880 -0.00844 0.02408 D8 2.98032 -0.00021 0.00000 0.01046 0.01037 2.99068 D9 -2.90275 -0.00018 0.00000 -0.03321 -0.03261 -2.93536 D10 0.04504 -0.00005 0.00000 -0.01395 -0.01381 0.03124 D11 3.00400 0.00004 0.00000 0.09433 0.09400 3.09800 D12 1.02230 -0.00049 0.00000 0.08696 0.08693 1.10924 D13 -1.14633 -0.00044 0.00000 0.10243 0.10263 -1.04370 D14 -1.15196 0.00026 0.00000 0.09009 0.08973 -1.06223 D15 -3.13365 -0.00026 0.00000 0.08272 0.08266 -3.05099 D16 0.98090 -0.00021 0.00000 0.09819 0.09835 1.07926 D17 0.83295 0.00045 0.00000 0.08652 0.08623 0.91919 D18 -1.14874 -0.00007 0.00000 0.07915 0.07917 -1.06957 D19 2.96582 -0.00002 0.00000 0.09462 0.09486 3.06068 D20 -1.53612 -0.00128 0.00000 -0.11316 -0.11308 -1.64920 D21 2.00736 -0.00067 0.00000 -0.10309 -0.10393 1.90343 D22 0.29000 -0.00151 0.00000 -0.13231 -0.13297 0.15703 D23 0.17537 -0.00022 0.00000 -0.07658 -0.07653 0.09884 D24 -2.56433 0.00039 0.00000 -0.06651 -0.06738 -2.63172 D25 2.00149 -0.00045 0.00000 -0.09573 -0.09642 1.90507 D26 2.87567 -0.00079 0.00000 -0.06934 -0.06853 2.80714 D27 0.13597 -0.00018 0.00000 -0.05927 -0.05938 0.07659 D28 -1.58139 -0.00102 0.00000 -0.08849 -0.08842 -1.66981 D29 0.64846 0.00054 0.00000 0.12900 0.12878 0.77723 D30 -1.47849 0.00028 0.00000 0.13305 0.13319 -1.34530 D31 2.82517 0.00067 0.00000 0.13483 0.13488 2.96006 D32 2.79751 0.00039 0.00000 0.13276 0.13257 2.93008 D33 0.67057 0.00013 0.00000 0.13681 0.13698 0.80755 D34 -1.30896 0.00052 0.00000 0.13858 0.13867 -1.17028 D35 -1.48758 0.00060 0.00000 0.13182 0.13127 -1.35631 D36 2.66866 0.00034 0.00000 0.13587 0.13568 2.80434 D37 0.68913 0.00073 0.00000 0.13765 0.13737 0.82651 D38 -0.99742 0.00074 0.00000 -0.02990 -0.02872 -1.02614 D39 0.59986 0.00030 0.00000 -0.02158 -0.02135 0.57851 D40 -2.93758 0.00047 0.00000 -0.02761 -0.02692 -2.96450 D41 1.95038 0.00051 0.00000 -0.01161 -0.01083 1.93955 D42 -2.73553 0.00007 0.00000 -0.00329 -0.00345 -2.73898 D43 0.01022 0.00024 0.00000 -0.00931 -0.00902 0.00119 Item Value Threshold Converged? Maximum Force 0.008315 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.203368 0.001800 NO RMS Displacement 0.060820 0.001200 NO Predicted change in Energy=-1.286378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506313 1.150095 0.103981 2 1 0 -0.135000 0.661113 0.835709 3 6 0 1.374002 0.402241 -0.665389 4 1 0 1.750588 0.769558 -1.615660 5 1 0 1.418872 -0.674799 -0.574125 6 6 0 3.182525 1.000057 0.212203 7 1 0 3.694913 0.313865 -0.451391 8 1 0 2.910812 0.567975 1.168997 9 6 0 3.323259 2.363816 0.078657 10 1 0 3.877553 2.785158 -0.749765 11 1 0 3.235165 3.017789 0.936906 12 6 0 0.591005 2.560310 0.118632 13 1 0 0.033211 3.115112 0.872077 14 6 0 1.516443 3.217826 -0.662137 15 1 0 1.819647 2.836800 -1.631466 16 1 0 1.697936 4.276574 -0.537105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088950 0.000000 3 C 1.379891 2.144154 0.000000 4 H 2.156431 3.094578 1.086165 0.000000 5 H 2.150077 2.487330 1.081831 1.811353 0.000000 6 C 2.682598 3.392582 2.097215 2.333379 2.556155 7 H 3.342886 4.055298 2.332431 2.311619 2.484529 8 H 2.693462 3.065408 2.398797 3.023421 2.609377 9 C 3.067400 3.928344 2.863736 2.808142 3.644996 10 H 3.842860 4.808937 3.457338 3.055552 4.248207 11 H 3.410084 4.113658 3.587809 3.711348 4.383759 12 C 1.412831 2.155976 2.425909 2.749398 3.410455 13 H 2.162195 2.460026 3.394288 3.826204 4.286605 14 C 2.425451 3.392284 2.819188 2.637811 3.894842 15 H 2.753470 3.826384 2.656875 2.068456 3.689163 16 H 3.406732 4.279700 3.889967 3.669497 4.959369 6 7 8 9 10 6 C 0.000000 7 H 1.083401 0.000000 8 H 1.084425 1.817977 0.000000 9 C 1.377490 2.149739 2.141028 0.000000 10 H 2.143603 2.495931 3.087416 1.082152 0.000000 11 H 2.144576 3.074076 2.482068 1.082605 1.819790 12 C 3.026404 3.873717 3.233291 2.739602 3.406768 13 H 3.850593 4.796521 3.854433 3.466753 4.185476 14 C 2.908401 3.636363 3.509847 2.131359 2.402024 15 H 2.937717 3.357738 3.765741 2.325744 2.239429 16 H 3.674375 4.438279 4.258586 2.584469 2.649580 11 12 13 14 15 11 H 0.000000 12 C 2.805431 0.000000 13 H 3.204089 1.089321 0.000000 14 C 2.356047 1.377811 2.136432 0.000000 15 H 2.938194 2.156119 3.088129 1.084764 0.000000 16 H 2.473928 2.144959 2.471052 1.081443 1.812564 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 -1.219627 0.774441 -0.264098 2 1 0 -1.784760 1.344790 -0.999719 3 6 0 -0.293441 1.407185 0.539590 4 1 0 0.016824 0.983259 1.490261 5 1 0 -0.127284 2.474008 0.471487 6 6 0 1.458567 0.627699 -0.309632 7 1 0 2.027495 1.240604 0.379155 8 1 0 1.259833 1.104426 -1.263158 9 6 0 1.444011 -0.745426 -0.201025 10 1 0 1.927824 -1.240618 0.630698 11 1 0 1.304957 -1.370033 -1.074273 12 6 0 -1.291395 -0.635950 -0.305822 13 1 0 -1.888684 -1.111637 -1.082731 14 6 0 -0.463845 -1.406252 0.481678 15 1 0 -0.144026 -1.078780 1.465137 16 1 0 -0.397797 -2.476205 0.338997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4032654 3.8785774 2.4656407 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 144.1549415573 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000063 0.000882 0.007267 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113282211140 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.000754714 0.000927805 0.000513596 2 1 -0.000176791 0.000090343 0.000292411 3 6 -0.000977647 0.000362593 -0.000168781 4 1 -0.000011132 -0.000448952 -0.000303789 5 1 -0.000334552 0.000001427 0.000230065 6 6 0.001011052 -0.003839617 0.000134005 7 1 -0.000038684 0.000131237 -0.000345966 8 1 0.000615130 -0.000314215 0.000064584 9 6 0.001106092 0.003154315 0.000800311 10 1 0.000458215 0.000436844 0.000192451 11 1 -0.000502756 0.000378566 0.000047397 12 6 -0.000067012 -0.000184746 -0.000331404 13 1 -0.000715517 -0.001153445 0.000551634 14 6 0.000029017 0.000253037 -0.001070112 15 1 0.000189428 0.000082662 -0.000347405 16 1 0.000169872 0.000122146 -0.000258997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003839617 RMS 0.000868733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003961238 RMS 0.000603633 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 16 17 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 --- -0.11979 0.00048 0.00511 0.00686 0.00818 Eigenvalues --- 0.01129 0.01579 0.02153 0.02318 0.02628 Eigenvalues --- 0.02711 0.02786 0.03108 0.03293 0.03707 Eigenvalues --- 0.04258 0.04474 0.04863 0.05087 0.05596 Eigenvalues --- 0.06074 0.06406 0.06513 0.07242 0.07597 Eigenvalues --- 0.09220 0.10438 0.11474 0.23712 0.23763 Eigenvalues --- 0.23841 0.23936 0.24095 0.24762 0.24830 Eigenvalues --- 0.25805 0.25978 0.26142 0.32546 0.41165 Eigenvalues --- 0.48377 0.54821 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.65226 0.58605 0.17033 -0.15363 -0.13496 R14 R2 D26 D42 D39 1 -0.13015 -0.12987 0.12281 -0.11074 -0.09365 RFO step: Lambda0=4.945350538D-06 Lambda=-1.29515643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08337920 RMS(Int)= 0.00375937 Iteration 2 RMS(Cart)= 0.00445613 RMS(Int)= 0.00120920 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00120919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05782 0.00026 0.00000 0.00313 0.00313 2.06095 R2 2.60762 0.00041 0.00000 -0.00005 0.00025 2.60787 R3 2.66986 -0.00090 0.00000 -0.02064 -0.01992 2.64994 R4 2.05255 0.00011 0.00000 -0.00221 -0.00221 2.05035 R5 2.04436 0.00000 0.00000 0.00153 0.00153 2.04590 R6 3.96316 0.00160 0.00000 0.08245 0.08178 4.04494 R7 2.04733 0.00011 0.00000 -0.00182 -0.00182 2.04551 R8 2.04927 0.00003 0.00000 -0.00658 -0.00658 2.04269 R9 2.60308 0.00396 0.00000 0.03164 0.03093 2.63401 R10 2.04497 0.00026 0.00000 0.00279 0.00279 2.04776 R11 2.04583 0.00031 0.00000 0.00150 0.00150 2.04732 R12 4.02768 0.00100 0.00000 -0.09953 -0.09933 3.92835 R13 2.05852 0.00016 0.00000 0.00250 0.00250 2.06102 R14 2.60369 0.00156 0.00000 0.01165 0.01209 2.61578 R15 2.04991 0.00033 0.00000 0.00371 0.00371 2.05362 R16 2.04363 0.00012 0.00000 0.00456 0.00456 2.04819 A1 2.09626 0.00033 0.00000 0.00412 0.00424 2.10050 A2 2.06752 -0.00016 0.00000 -0.00624 -0.00655 2.06097 A3 2.10488 -0.00014 0.00000 0.00021 0.00020 2.10508 A4 2.12062 -0.00003 0.00000 0.02129 0.02146 2.14208 A5 2.11602 -0.00013 0.00000 -0.01356 -0.01333 2.10269 A6 1.72587 0.00064 0.00000 0.02201 0.02005 1.74592 A7 1.97807 -0.00001 0.00000 -0.00500 -0.00520 1.97287 A8 1.54151 0.00001 0.00000 -0.01356 -0.01428 1.52723 A9 1.78516 -0.00024 0.00000 -0.01514 -0.01312 1.77204 A10 1.54178 0.00051 0.00000 0.01525 0.01763 1.55941 A11 1.61037 0.00008 0.00000 -0.02877 -0.02604 1.58433 A12 1.90683 -0.00053 0.00000 0.00438 -0.00143 1.90540 A13 1.98948 -0.00006 0.00000 0.01339 0.01327 2.00276 A14 2.11689 0.00013 0.00000 -0.02502 -0.02487 2.09202 A15 2.10088 -0.00008 0.00000 0.01583 0.01635 2.11724 A16 2.10834 0.00024 0.00000 -0.00765 -0.00756 2.10077 A17 2.10933 0.00005 0.00000 0.00357 0.00358 2.11292 A18 1.92174 -0.00045 0.00000 0.00489 -0.00027 1.92146 A19 1.99694 -0.00021 0.00000 -0.00754 -0.00766 1.98928 A20 1.58293 -0.00002 0.00000 -0.01808 -0.01582 1.56711 A21 1.53530 0.00023 0.00000 0.04256 0.04434 1.57965 A22 2.07698 -0.00170 0.00000 -0.05527 -0.05546 2.02152 A23 2.10682 0.00051 0.00000 0.00010 -0.00002 2.10680 A24 2.08614 0.00121 0.00000 0.04862 0.04801 2.13415 A25 1.75303 0.00028 0.00000 0.01222 0.00972 1.76274 A26 1.50364 0.00003 0.00000 0.04615 0.04628 1.54991 A27 1.78219 -0.00028 0.00000 -0.01156 -0.01004 1.77215 A28 2.12526 0.00007 0.00000 0.00725 0.00661 2.13187 A29 2.11112 0.00008 0.00000 -0.01383 -0.01374 2.09737 A30 1.98262 -0.00017 0.00000 -0.01024 -0.01048 1.97214 D1 2.75022 -0.00030 0.00000 -0.01112 -0.01101 2.73921 D2 0.02369 0.00020 0.00000 -0.01785 -0.01833 0.00536 D3 -1.90109 0.00010 0.00000 -0.00939 -0.01090 -1.91199 D4 -0.57652 -0.00016 0.00000 -0.02385 -0.02457 -0.60109 D5 2.98014 0.00034 0.00000 -0.03059 -0.03189 2.94824 D6 1.05536 0.00025 0.00000 -0.02212 -0.02446 1.03090 D7 0.02408 -0.00018 0.00000 -0.01720 -0.01843 0.00565 D8 2.99068 0.00005 0.00000 -0.05523 -0.05590 2.93479 D9 -2.93536 -0.00037 0.00000 -0.00575 -0.00627 -2.94164 D10 0.03124 -0.00014 0.00000 -0.04377 -0.04374 -0.01250 D11 3.09800 0.00018 0.00000 0.17286 0.17271 -3.01248 D12 1.10924 0.00023 0.00000 0.15858 0.15881 1.26805 D13 -1.04370 0.00042 0.00000 0.15281 0.15268 -0.89102 D14 -1.06223 0.00020 0.00000 0.19356 0.19327 -0.86897 D15 -3.05099 0.00024 0.00000 0.17929 0.17937 -2.87162 D16 1.07926 0.00043 0.00000 0.17352 0.17324 1.25250 D17 0.91919 0.00017 0.00000 0.18443 0.18422 1.10341 D18 -1.06957 0.00022 0.00000 0.17016 0.17032 -0.89925 D19 3.06068 0.00041 0.00000 0.16439 0.16419 -3.05831 D20 -1.64920 -0.00043 0.00000 -0.15187 -0.15101 -1.80021 D21 1.90343 -0.00063 0.00000 -0.11689 -0.11728 1.78615 D22 0.15703 -0.00064 0.00000 -0.17547 -0.17512 -0.01808 D23 0.09884 -0.00009 0.00000 -0.14129 -0.14143 -0.04259 D24 -2.63172 -0.00029 0.00000 -0.10631 -0.10770 -2.73942 D25 1.90507 -0.00030 0.00000 -0.16489 -0.16554 1.73953 D26 2.80714 -0.00013 0.00000 -0.12659 -0.12522 2.68192 D27 0.07659 -0.00033 0.00000 -0.09161 -0.09149 -0.01491 D28 -1.66981 -0.00034 0.00000 -0.15019 -0.14933 -1.81914 D29 0.77723 -0.00002 0.00000 0.14339 0.14401 0.92124 D30 -1.34530 -0.00011 0.00000 0.12751 0.12756 -1.21774 D31 2.96006 0.00007 0.00000 0.12876 0.12903 3.08909 D32 2.93008 0.00012 0.00000 0.12819 0.12874 3.05883 D33 0.80755 0.00004 0.00000 0.11231 0.11229 0.91984 D34 -1.17028 0.00021 0.00000 0.11356 0.11377 -1.05651 D35 -1.35631 -0.00009 0.00000 0.12113 0.12122 -1.23509 D36 2.80434 -0.00017 0.00000 0.10526 0.10477 2.90911 D37 0.82651 0.00001 0.00000 0.10650 0.10624 0.93275 D38 -1.02614 -0.00020 0.00000 -0.02203 -0.02024 -1.04638 D39 0.57851 0.00003 0.00000 0.04221 0.04306 0.62157 D40 -2.96450 -0.00008 0.00000 -0.01047 -0.00880 -2.97329 D41 1.93955 -0.00026 0.00000 -0.07060 -0.07077 1.86878 D42 -2.73898 -0.00004 0.00000 -0.00635 -0.00747 -2.74645 D43 0.00119 -0.00015 0.00000 -0.05903 -0.05932 -0.05813 Item Value Threshold Converged? Maximum Force 0.003961 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.284222 0.001800 NO RMS Displacement 0.083139 0.001200 NO Predicted change in Energy=-1.053449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483234 1.175168 0.114684 2 1 0 -0.154258 0.728058 0.878306 3 6 0 1.330813 0.385901 -0.635738 4 1 0 1.699782 0.684102 -1.611523 5 1 0 1.367963 -0.684504 -0.477727 6 6 0 3.218776 1.002053 0.162791 7 1 0 3.717914 0.420729 -0.601795 8 1 0 3.021428 0.467279 1.081220 9 6 0 3.294563 2.393605 0.136849 10 1 0 3.883047 2.896108 -0.621718 11 1 0 3.143764 2.978493 1.036246 12 6 0 0.592686 2.572787 0.081526 13 1 0 0.024561 3.111976 0.840484 14 6 0 1.561640 3.187826 -0.692355 15 1 0 1.868830 2.791917 -1.656651 16 1 0 1.742500 4.251993 -0.594479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090607 0.000000 3 C 1.380024 2.148218 0.000000 4 H 2.168161 3.104616 1.084996 0.000000 5 H 2.142914 2.480185 1.082643 1.807949 0.000000 6 C 2.741436 3.458959 2.140490 2.357249 2.584618 7 H 3.397893 4.156786 2.387596 2.271954 2.599847 8 H 2.806729 3.192830 2.410964 3.007428 2.547718 9 C 3.064090 3.901048 2.912744 2.919338 3.682967 10 H 3.881063 4.821862 3.579837 3.261799 4.378032 11 H 3.343602 3.995792 3.578247 3.789458 4.343171 12 C 1.402290 2.143784 2.416976 2.767528 3.394668 13 H 2.118582 2.390914 3.364077 3.835789 4.237414 14 C 2.421789 3.385520 2.811988 2.670691 3.883107 15 H 2.769725 3.844269 2.668452 2.115065 3.704893 16 H 3.399339 4.264376 3.888168 3.710262 4.952061 6 7 8 9 10 6 C 0.000000 7 H 1.082437 0.000000 8 H 1.080945 1.822032 0.000000 9 C 1.393856 2.148735 2.162677 0.000000 10 H 2.155030 2.480961 3.088948 1.083627 0.000000 11 H 2.162143 3.091113 2.514594 1.083396 1.817187 12 C 3.061071 3.855559 3.366206 2.708376 3.380172 13 H 3.887679 4.792060 4.004197 3.421121 4.131894 14 C 2.873148 3.509209 3.560608 2.078795 2.340731 15 H 2.887271 3.186592 3.772050 2.325513 2.266940 16 H 3.648966 4.310557 4.332169 2.529297 2.533991 11 12 13 14 15 11 H 0.000000 12 C 2.753922 0.000000 13 H 3.128190 1.090645 0.000000 14 C 2.352658 1.384210 2.172087 0.000000 15 H 2.985291 2.167445 3.120809 1.086727 0.000000 16 H 2.498922 2.144478 2.511986 1.083854 1.809969 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 -1.349842 0.538974 -0.283371 2 1 0 -1.991488 0.967007 -1.054410 3 6 0 -0.565884 1.356894 0.504590 4 1 0 -0.205759 1.058432 1.483593 5 1 0 -0.583465 2.430861 0.368939 6 6 0 1.372454 0.861212 -0.256227 7 1 0 1.819639 1.452340 0.532609 8 1 0 1.169239 1.403935 -1.168695 9 6 0 1.523675 -0.524416 -0.256000 10 1 0 2.119563 -1.010299 0.507599 11 1 0 1.427778 -1.097333 -1.170504 12 6 0 -1.164866 -0.851039 -0.275170 13 1 0 -1.683363 -1.403964 -1.059353 14 6 0 -0.183421 -1.428954 0.511479 15 1 0 0.077305 -1.037592 1.491190 16 1 0 0.057859 -2.479415 0.397227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4152756 3.8480409 2.4528840 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 143.9843994617 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996426 0.003413 0.000465 -0.084396 Ang= 9.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113476596737 A.U. after 15 cycles NFock= 14 Conv=0.88D-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 0.001044872 -0.004128906 -0.000184132 2 1 -0.000209366 -0.000933316 -0.000804625 3 6 0.005510308 -0.003064834 0.001398684 4 1 -0.000544213 0.000942361 0.000855825 5 1 0.000061767 -0.000013715 -0.000384840 6 6 -0.003791885 0.008226272 -0.003848295 7 1 0.000265769 -0.000637095 0.000895927 8 1 -0.000786971 0.000729977 -0.000252941 9 6 -0.004893071 -0.006136615 -0.001387333 10 1 0.000699298 -0.000549005 0.000364108 11 1 0.001060342 -0.001460146 0.000821758 12 6 0.000230338 0.001150965 0.002635800 13 1 0.001180250 0.004690839 -0.002528373 14 6 0.001556203 0.001734520 0.002109701 15 1 -0.001351903 -0.000428229 0.000589082 16 1 -0.000031738 -0.000123074 -0.000280346 ------------------------------------------------------------------- Cartesian Forces: Max 0.008226272 RMS 0.002422553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007819329 RMS 0.001647244 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 10 15 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 --- -0.11815 -0.00008 0.00373 0.00777 0.00789 Eigenvalues --- 0.01254 0.01546 0.02166 0.02325 0.02635 Eigenvalues --- 0.02702 0.02825 0.03109 0.03319 0.03715 Eigenvalues --- 0.04435 0.04540 0.04943 0.05062 0.05605 Eigenvalues --- 0.06241 0.06434 0.06834 0.07300 0.07682 Eigenvalues --- 0.09514 0.10497 0.11498 0.23754 0.23800 Eigenvalues --- 0.23917 0.23954 0.24110 0.24771 0.24971 Eigenvalues --- 0.25810 0.25995 0.26160 0.33430 0.42175 Eigenvalues --- 0.49125 0.55153 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 -0.65997 -0.58097 -0.16843 0.15095 -0.13255 D24 R2 R14 D42 D39 1 0.13154 0.13024 0.11977 0.09566 0.09267 RFO step: Lambda0=1.038981849D-04 Lambda=-2.17460421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05621551 RMS(Int)= 0.00236707 Iteration 2 RMS(Cart)= 0.00239308 RMS(Int)= 0.00075253 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00075251 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 -0.00006 0.00000 -0.00028 -0.00028 2.06067 R2 2.60787 0.00100 0.00000 -0.00568 -0.00512 2.60275 R3 2.64994 0.00654 0.00000 0.03124 0.03187 2.68182 R4 2.05035 -0.00070 0.00000 -0.00180 -0.00180 2.04854 R5 2.04590 -0.00004 0.00000 -0.00051 -0.00051 2.04539 R6 4.04494 -0.00516 0.00000 -0.03397 -0.03489 4.01005 R7 2.04551 -0.00017 0.00000 0.00342 0.00342 2.04893 R8 2.04269 -0.00043 0.00000 0.00352 0.00352 2.04621 R9 2.63401 -0.00782 0.00000 -0.04495 -0.04565 2.58836 R10 2.04776 -0.00013 0.00000 0.00071 0.00071 2.04846 R11 2.04732 -0.00025 0.00000 0.00071 0.00071 2.04803 R12 3.92835 -0.00230 0.00000 0.08011 0.08062 4.00897 R13 2.06102 -0.00006 0.00000 -0.00136 -0.00136 2.05966 R14 2.61578 -0.00179 0.00000 -0.01407 -0.01395 2.60183 R15 2.05362 -0.00075 0.00000 -0.00477 -0.00477 2.04885 R16 2.04819 -0.00015 0.00000 -0.00461 -0.00461 2.04358 A1 2.10050 -0.00101 0.00000 -0.01098 -0.01103 2.08947 A2 2.06097 0.00096 0.00000 -0.00390 -0.00414 2.05683 A3 2.10508 0.00001 0.00000 0.02113 0.02083 2.12591 A4 2.14208 -0.00040 0.00000 -0.00958 -0.00967 2.13241 A5 2.10269 0.00040 0.00000 -0.00135 -0.00118 2.10152 A6 1.74592 -0.00193 0.00000 0.00315 0.00253 1.74844 A7 1.97287 0.00020 0.00000 0.01324 0.01322 1.98609 A8 1.52723 0.00005 0.00000 -0.01270 -0.01284 1.51440 A9 1.77204 0.00146 0.00000 0.00313 0.00369 1.77573 A10 1.55941 -0.00121 0.00000 -0.00675 -0.00615 1.55327 A11 1.58433 -0.00132 0.00000 -0.04902 -0.04821 1.53612 A12 1.90540 0.00292 0.00000 0.04117 0.03845 1.94385 A13 2.00276 0.00003 0.00000 -0.02408 -0.02458 1.97817 A14 2.09202 0.00015 0.00000 0.01769 0.01767 2.10970 A15 2.11724 -0.00041 0.00000 0.00916 0.00978 2.12702 A16 2.10077 -0.00082 0.00000 0.00901 0.00946 2.11023 A17 2.11292 -0.00040 0.00000 -0.00980 -0.01024 2.10268 A18 1.92146 0.00116 0.00000 -0.00789 -0.00875 1.91271 A19 1.98928 0.00061 0.00000 0.00187 0.00196 1.99124 A20 1.56711 0.00022 0.00000 -0.01749 -0.01734 1.54977 A21 1.57965 0.00016 0.00000 0.02368 0.02436 1.60401 A22 2.02152 0.00541 0.00000 0.09156 0.09189 2.11341 A23 2.10680 -0.00051 0.00000 0.01384 0.01283 2.11963 A24 2.13415 -0.00492 0.00000 -0.09456 -0.09520 2.03895 A25 1.76274 -0.00140 0.00000 -0.03310 -0.03320 1.72954 A26 1.54991 0.00010 0.00000 -0.00675 -0.00631 1.54360 A27 1.77215 0.00150 0.00000 -0.00317 -0.00374 1.76840 A28 2.13187 -0.00020 0.00000 -0.00820 -0.00928 2.12259 A29 2.09737 -0.00005 0.00000 0.01242 0.01262 2.10999 A30 1.97214 0.00022 0.00000 0.01469 0.01449 1.98663 D1 2.73921 0.00024 0.00000 -0.04025 -0.04037 2.69884 D2 0.00536 -0.00043 0.00000 -0.05014 -0.05044 -0.04509 D3 -1.91199 -0.00105 0.00000 -0.05561 -0.05624 -1.96823 D4 -0.60109 0.00008 0.00000 -0.00380 -0.00377 -0.60486 D5 2.94824 -0.00059 0.00000 -0.01369 -0.01385 2.93440 D6 1.03090 -0.00121 0.00000 -0.01916 -0.01965 1.01125 D7 0.00565 0.00036 0.00000 -0.02280 -0.02522 -0.01957 D8 2.93479 -0.00030 0.00000 0.02052 0.02188 2.95667 D9 -2.94164 0.00074 0.00000 -0.05756 -0.06032 -3.00196 D10 -0.01250 0.00007 0.00000 -0.01424 -0.01322 -0.02572 D11 -3.01248 -0.00015 0.00000 0.07770 0.07788 -2.93460 D12 1.26805 -0.00018 0.00000 0.10155 0.10138 1.36942 D13 -0.89102 0.00011 0.00000 0.10230 0.10278 -0.78823 D14 -0.86897 -0.00067 0.00000 0.06584 0.06587 -0.80310 D15 -2.87162 -0.00070 0.00000 0.08968 0.08937 -2.78226 D16 1.25250 -0.00041 0.00000 0.09043 0.09078 1.34328 D17 1.10341 -0.00039 0.00000 0.07690 0.07691 1.18031 D18 -0.89925 -0.00042 0.00000 0.10074 0.10040 -0.79885 D19 -3.05831 -0.00013 0.00000 0.10149 0.10181 -2.95650 D20 -1.80021 -0.00053 0.00000 -0.07259 -0.07294 -1.87315 D21 1.78615 0.00094 0.00000 -0.07592 -0.07653 1.70961 D22 -0.01808 0.00013 0.00000 -0.09552 -0.09611 -0.11420 D23 -0.04259 -0.00007 0.00000 -0.04604 -0.04605 -0.08864 D24 -2.73942 0.00140 0.00000 -0.04937 -0.04964 -2.78907 D25 1.73953 0.00059 0.00000 -0.06896 -0.06922 1.67031 D26 2.68192 -0.00070 0.00000 -0.04385 -0.04351 2.63841 D27 -0.01491 0.00076 0.00000 -0.04719 -0.04711 -0.06202 D28 -1.81914 -0.00005 0.00000 -0.06678 -0.06669 -1.88583 D29 0.92124 0.00057 0.00000 0.06119 0.06022 0.98146 D30 -1.21774 0.00089 0.00000 0.07434 0.07365 -1.14409 D31 3.08909 0.00055 0.00000 0.06096 0.06040 -3.13370 D32 3.05883 0.00004 0.00000 0.06166 0.06131 3.12013 D33 0.91984 0.00036 0.00000 0.07480 0.07474 0.99459 D34 -1.05651 0.00002 0.00000 0.06142 0.06150 -0.99502 D35 -1.23509 0.00065 0.00000 0.06339 0.06286 -1.17223 D36 2.90911 0.00097 0.00000 0.07653 0.07630 2.98541 D37 0.93275 0.00062 0.00000 0.06315 0.06305 0.99580 D38 -1.04638 0.00112 0.00000 0.02217 0.02220 -1.02418 D39 0.62157 0.00029 0.00000 -0.00962 -0.00869 0.61287 D40 -2.97329 0.00027 0.00000 0.04374 0.04467 -2.92862 D41 1.86878 0.00173 0.00000 0.09240 0.09001 1.95879 D42 -2.74645 0.00090 0.00000 0.06062 0.05912 -2.68734 D43 -0.05813 0.00088 0.00000 0.11398 0.11249 0.05436 Item Value Threshold Converged? Maximum Force 0.007819 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.194511 0.001800 NO RMS Displacement 0.055915 0.001200 NO Predicted change in Energy=-1.307513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503454 1.168975 0.131610 2 1 0 -0.146426 0.732951 0.890979 3 6 0 1.339197 0.355295 -0.600822 4 1 0 1.688815 0.627702 -1.590119 5 1 0 1.384919 -0.707049 -0.398671 6 6 0 3.225279 1.012796 0.115691 7 1 0 3.701001 0.464457 -0.689667 8 1 0 3.055628 0.413247 1.001261 9 6 0 3.289943 2.379915 0.169397 10 1 0 3.885194 2.937654 -0.544508 11 1 0 3.114141 2.902253 1.102572 12 6 0 0.593998 2.583881 0.069562 13 1 0 0.018380 3.214906 0.746623 14 6 0 1.544456 3.209502 -0.705607 15 1 0 1.862069 2.798570 -1.657317 16 1 0 1.737195 4.268435 -0.600860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090460 0.000000 3 C 1.377316 2.138965 0.000000 4 H 2.159261 3.087885 1.084042 0.000000 5 H 2.139543 2.466133 1.082373 1.814790 0.000000 6 C 2.726348 3.470992 2.122029 2.327833 2.570868 7 H 3.375670 4.168120 2.365994 2.210510 2.611769 8 H 2.800180 3.219864 2.348652 2.937587 2.450743 9 C 3.038474 3.878377 2.915087 2.954616 3.671670 10 H 3.875761 4.814073 3.626823 3.354588 4.422273 11 H 3.280656 3.921982 3.541041 3.802068 4.274459 12 C 1.419157 2.156130 2.443631 2.789230 3.416873 13 H 2.190747 2.491607 3.426010 3.865792 4.308232 14 C 2.438927 3.397275 2.863496 2.732927 3.931798 15 H 2.775189 3.846382 2.712779 2.178807 3.755160 16 H 3.415447 4.274724 3.933328 3.773051 4.992036 6 7 8 9 10 6 C 0.000000 7 H 1.084246 0.000000 8 H 1.082809 1.810626 0.000000 9 C 1.369700 2.139144 2.148182 0.000000 10 H 2.139258 2.484291 3.074120 1.084000 0.000000 11 H 2.134556 3.082106 2.491754 1.083771 1.818969 12 C 3.064976 3.836907 3.411647 2.705493 3.366632 13 H 3.941011 4.815558 4.139929 3.425424 4.086091 14 C 2.885344 3.490876 3.607780 2.121455 2.361971 15 H 2.861972 3.125076 3.765951 2.356052 2.313163 16 H 3.650620 4.281901 4.378074 2.563364 2.527461 11 12 13 14 15 11 H 0.000000 12 C 2.742188 0.000000 13 H 3.131803 1.089927 0.000000 14 C 2.414089 1.376829 2.106635 0.000000 15 H 3.032396 2.153186 3.058015 1.084203 0.000000 16 H 2.581495 2.143382 2.424863 1.081416 1.814442 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 -1.247283 0.718327 -0.295156 2 1 0 -1.840455 1.219880 -1.060464 3 6 0 -0.370587 1.448279 0.476577 4 1 0 -0.070067 1.128613 1.467863 5 1 0 -0.236635 2.507727 0.300061 6 6 0 1.477009 0.659589 -0.207063 7 1 0 1.972234 1.151872 0.622393 8 1 0 1.378591 1.288992 -1.082644 9 6 0 1.436159 -0.706959 -0.290464 10 1 0 1.966609 -1.324577 0.425236 11 1 0 1.245301 -1.194245 -1.239509 12 6 0 -1.269189 -0.700304 -0.263314 13 1 0 -1.873880 -1.269821 -0.968963 14 6 0 -0.391695 -1.414794 0.521011 15 1 0 -0.068707 -1.050085 1.489599 16 1 0 -0.279472 -2.483186 0.396895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3516760 3.8821402 2.4344971 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 143.8917140131 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997715 -0.000413 0.001051 0.067551 Ang= -7.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113958540019 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.002539549 0.006361145 -0.000092179 2 1 0.000767738 0.000643439 0.000895023 3 6 -0.003696383 0.002239863 -0.000092695 4 1 0.000572240 0.000574419 0.000255379 5 1 -0.000244436 -0.000279898 -0.001100801 6 6 0.003646996 -0.010180039 -0.000152243 7 1 0.000931356 0.000119221 0.000091250 8 1 -0.001062874 0.000867971 0.000933284 9 6 0.004125885 0.007153060 0.001461574 10 1 -0.001453851 0.000655567 -0.000533385 11 1 -0.000594748 0.000887308 -0.000298731 12 6 -0.000002214 -0.001543659 -0.001720795 13 1 -0.001916083 -0.005408614 0.003676460 14 6 -0.000010125 -0.002314946 -0.002678271 15 1 0.001950648 -0.000290032 0.000297431 16 1 -0.000474599 0.000515196 -0.000941302 ------------------------------------------------------------------- Cartesian Forces: Max 0.010180039 RMS 0.002638433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008224852 RMS 0.001835617 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 11 15 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 --- -0.11862 -0.00230 0.00529 0.00586 0.00799 Eigenvalues --- 0.01289 0.01686 0.02158 0.02318 0.02628 Eigenvalues --- 0.02694 0.02860 0.03103 0.03307 0.03703 Eigenvalues --- 0.04460 0.04573 0.04907 0.05046 0.05582 Eigenvalues --- 0.06317 0.06355 0.07010 0.07600 0.07866 Eigenvalues --- 0.10016 0.10557 0.11478 0.23755 0.23814 Eigenvalues --- 0.23937 0.24050 0.24127 0.24771 0.24989 Eigenvalues --- 0.25809 0.25991 0.26163 0.34295 0.42298 Eigenvalues --- 0.49019 0.54966 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.65277 0.58739 0.16852 -0.15092 -0.13386 R2 D26 R14 D39 D42 1 -0.13325 0.13104 -0.11806 -0.09360 -0.09027 RFO step: Lambda0=1.296300759D-05 Lambda=-2.37712900D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08330020 RMS(Int)= 0.00424744 Iteration 2 RMS(Cart)= 0.00496890 RMS(Int)= 0.00105887 Iteration 3 RMS(Cart)= 0.00001361 RMS(Int)= 0.00105877 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00009 0.00000 -0.00242 -0.00242 2.05825 R2 2.60275 -0.00050 0.00000 0.00575 0.00636 2.60911 R3 2.68182 -0.00822 0.00000 0.00804 0.00881 2.69063 R4 2.04854 0.00010 0.00000 0.00158 0.00158 2.05012 R5 2.04539 0.00006 0.00000 -0.00660 -0.00660 2.03879 R6 4.01005 0.00346 0.00000 0.07541 0.07409 4.08414 R7 2.04893 0.00028 0.00000 -0.00795 -0.00795 2.04098 R8 2.04621 0.00045 0.00000 -0.00062 -0.00062 2.04559 R9 2.58836 0.00803 0.00000 0.01743 0.01671 2.60507 R10 2.04846 -0.00011 0.00000 0.00150 0.00150 2.04996 R11 2.04803 0.00027 0.00000 0.00393 0.00393 2.05196 R12 4.00897 0.00132 0.00000 -0.09053 -0.08972 3.91925 R13 2.05966 0.00016 0.00000 -0.00280 -0.00280 2.05686 R14 2.60183 0.00311 0.00000 0.00904 0.00923 2.61106 R15 2.04885 0.00042 0.00000 0.00639 0.00639 2.05524 R16 2.04358 0.00033 0.00000 0.00216 0.00216 2.04574 A1 2.08947 0.00054 0.00000 0.01217 0.01245 2.10192 A2 2.05683 -0.00051 0.00000 0.00724 0.00705 2.06388 A3 2.12591 0.00001 0.00000 -0.02446 -0.02525 2.10065 A4 2.13241 0.00005 0.00000 -0.02091 -0.02155 2.11085 A5 2.10152 -0.00031 0.00000 0.02688 0.02750 2.12902 A6 1.74844 0.00263 0.00000 -0.04570 -0.04822 1.70022 A7 1.98609 -0.00001 0.00000 0.00273 0.00266 1.98875 A8 1.51440 -0.00081 0.00000 -0.00467 -0.00565 1.50875 A9 1.77573 -0.00127 0.00000 0.02662 0.02898 1.80471 A10 1.55327 0.00184 0.00000 -0.02116 -0.01820 1.53507 A11 1.53612 0.00129 0.00000 0.00952 0.01103 1.54715 A12 1.94385 -0.00323 0.00000 -0.01709 -0.02237 1.92148 A13 1.97817 0.00047 0.00000 0.01478 0.01462 1.99279 A14 2.10970 -0.00006 0.00000 0.02408 0.02404 2.13374 A15 2.12702 -0.00022 0.00000 -0.02629 -0.02614 2.10088 A16 2.11023 0.00062 0.00000 -0.00209 -0.00214 2.10810 A17 2.10268 0.00043 0.00000 -0.01296 -0.01340 2.08928 A18 1.91271 -0.00133 0.00000 0.00345 0.00002 1.91273 A19 1.99124 -0.00045 0.00000 -0.00475 -0.00522 1.98602 A20 1.54977 -0.00014 0.00000 0.05528 0.05618 1.60594 A21 1.60401 -0.00001 0.00000 -0.01025 -0.00844 1.59557 A22 2.11341 -0.00646 0.00000 -0.01676 -0.01637 2.09703 A23 2.11963 -0.00020 0.00000 -0.01914 -0.02050 2.09912 A24 2.03895 0.00671 0.00000 0.02952 0.02945 2.06840 A25 1.72954 0.00172 0.00000 0.02601 0.02468 1.75422 A26 1.54360 -0.00084 0.00000 0.00909 0.00977 1.55337 A27 1.76840 -0.00102 0.00000 0.02086 0.02083 1.78924 A28 2.12259 0.00040 0.00000 -0.00472 -0.00573 2.11686 A29 2.10999 -0.00014 0.00000 0.00565 0.00547 2.11547 A30 1.98663 -0.00025 0.00000 -0.02319 -0.02369 1.96294 D1 2.69884 0.00019 0.00000 0.11083 0.11070 2.80954 D2 -0.04509 0.00104 0.00000 0.08377 0.08306 0.03797 D3 -1.96823 0.00091 0.00000 0.07171 0.07050 -1.89773 D4 -0.60486 0.00046 0.00000 0.07454 0.07389 -0.53097 D5 2.93440 0.00130 0.00000 0.04748 0.04625 2.98065 D6 1.01125 0.00117 0.00000 0.03542 0.03370 1.04495 D7 -0.01957 -0.00048 0.00000 0.02312 0.02199 0.00242 D8 2.95667 0.00046 0.00000 -0.02092 -0.02188 2.93479 D9 -3.00196 -0.00083 0.00000 0.05825 0.05744 -2.94452 D10 -0.02572 0.00011 0.00000 0.01420 0.01357 -0.01215 D11 -2.93460 -0.00014 0.00000 -0.17660 -0.17714 -3.11175 D12 1.36942 -0.00048 0.00000 -0.19204 -0.19211 1.17731 D13 -0.78823 -0.00011 0.00000 -0.16375 -0.16370 -0.95193 D14 -0.80310 -0.00011 0.00000 -0.20080 -0.20100 -1.00410 D15 -2.78226 -0.00045 0.00000 -0.21624 -0.21597 -2.99822 D16 1.34328 -0.00009 0.00000 -0.18795 -0.18756 1.15572 D17 1.18031 -0.00032 0.00000 -0.19817 -0.19854 0.98177 D18 -0.79885 -0.00066 0.00000 -0.21361 -0.21351 -1.01235 D19 -2.95650 -0.00030 0.00000 -0.18532 -0.18510 3.14159 D20 -1.87315 0.00067 0.00000 0.07583 0.07603 -1.79712 D21 1.70961 -0.00084 0.00000 0.12941 0.12869 1.83830 D22 -0.11420 -0.00012 0.00000 0.14676 0.14619 0.03200 D23 -0.08864 0.00075 0.00000 0.04961 0.04927 -0.03937 D24 -2.78907 -0.00076 0.00000 0.10319 0.10193 -2.68714 D25 1.67031 -0.00004 0.00000 0.12055 0.11943 1.78974 D26 2.63841 0.00142 0.00000 0.08958 0.09060 2.72901 D27 -0.06202 -0.00009 0.00000 0.14317 0.14326 0.08124 D28 -1.88583 0.00063 0.00000 0.16052 0.16076 -1.72506 D29 0.98146 -0.00012 0.00000 -0.07778 -0.07897 0.90249 D30 -1.14409 -0.00049 0.00000 -0.07630 -0.07698 -1.22107 D31 -3.13370 0.00000 0.00000 -0.05572 -0.05627 3.09322 D32 3.12013 0.00023 0.00000 -0.05675 -0.05714 3.06299 D33 0.99459 -0.00015 0.00000 -0.05527 -0.05515 0.93944 D34 -0.99502 0.00035 0.00000 -0.03469 -0.03444 -1.02946 D35 -1.17223 -0.00022 0.00000 -0.05993 -0.06058 -1.23281 D36 2.98541 -0.00060 0.00000 -0.05844 -0.05859 2.92682 D37 0.99580 -0.00010 0.00000 -0.03787 -0.03788 0.95792 D38 -1.02418 -0.00128 0.00000 -0.04744 -0.04705 -1.07123 D39 0.61287 -0.00112 0.00000 -0.02124 -0.02118 0.59169 D40 -2.92862 -0.00116 0.00000 -0.09303 -0.09250 -3.02112 D41 1.95879 -0.00154 0.00000 -0.09366 -0.09427 1.86453 D42 -2.68734 -0.00138 0.00000 -0.06747 -0.06840 -2.75573 D43 0.05436 -0.00142 0.00000 -0.13925 -0.13972 -0.08536 Item Value Threshold Converged? Maximum Force 0.008225 0.000450 NO RMS Force 0.001836 0.000300 NO Maximum Displacement 0.322492 0.001800 NO RMS Displacement 0.084863 0.001200 NO Predicted change in Energy=-1.775978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497964 1.141641 0.123588 2 1 0 -0.114126 0.679529 0.896964 3 6 0 1.327526 0.370188 -0.665692 4 1 0 1.700653 0.742996 -1.613715 5 1 0 1.371877 -0.703466 -0.569326 6 6 0 3.205601 1.026921 0.178386 7 1 0 3.705189 0.388382 -0.535173 8 1 0 2.934024 0.532138 1.102074 9 6 0 3.294358 2.401526 0.123984 10 1 0 3.906875 2.889063 -0.626953 11 1 0 3.165004 2.985398 1.030314 12 6 0 0.605472 2.561308 0.107795 13 1 0 0.086311 3.157256 0.856148 14 6 0 1.551384 3.179372 -0.687424 15 1 0 1.837378 2.764358 -1.651172 16 1 0 1.721753 4.246879 -0.629677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089179 0.000000 3 C 1.380680 2.148475 0.000000 4 H 2.150256 3.098541 1.084877 0.000000 5 H 2.155986 2.504174 1.078881 1.814137 0.000000 6 C 2.710621 3.414326 2.161234 2.357352 2.629801 7 H 3.359711 4.089370 2.381312 2.303730 2.576363 8 H 2.695055 3.058597 2.394172 2.990180 2.600115 9 C 3.067105 3.896221 2.935703 2.882745 3.717202 10 H 3.903521 4.834545 3.605451 3.232139 4.397250 11 H 3.366704 4.010924 3.618299 3.763453 4.402485 12 C 1.423819 2.163724 2.433239 2.732997 3.421201 13 H 2.183759 2.486156 3.409452 3.812475 4.311592 14 C 2.433061 3.396090 2.818174 2.610790 3.888779 15 H 2.752638 3.827255 2.638782 2.026327 3.662360 16 H 3.421633 4.292676 3.896851 3.639501 4.963060 6 7 8 9 10 6 C 0.000000 7 H 1.080040 0.000000 8 H 1.082480 1.815472 0.000000 9 C 1.378542 2.157781 2.140353 0.000000 10 H 2.146610 2.510479 3.080759 1.084794 0.000000 11 H 2.136133 3.080104 2.465155 1.085851 1.818292 12 C 3.019933 3.839695 3.244730 2.693678 3.398020 13 H 3.837663 4.764316 3.880875 3.376204 4.107095 14 C 2.849405 3.528694 3.481645 2.073979 2.374084 15 H 2.870192 3.221712 3.710229 2.324998 2.312443 16 H 3.636331 4.339463 4.274092 2.538980 2.572631 11 12 13 14 15 11 H 0.000000 12 C 2.753561 0.000000 13 H 3.088401 1.088446 0.000000 14 C 2.364745 1.381711 2.128272 0.000000 15 H 3.000303 2.157032 3.083384 1.087584 0.000000 16 H 2.535720 2.151998 2.463661 1.082557 1.804076 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 -1.415381 0.319935 -0.298741 2 1 0 -2.098094 0.641331 -1.084183 3 6 0 -0.807508 1.248476 0.522586 4 1 0 -0.382300 0.955598 1.476723 5 1 0 -1.010786 2.304771 0.439500 6 6 0 1.192427 1.058993 -0.274463 7 1 0 1.512149 1.783220 0.460221 8 1 0 0.837082 1.493587 -1.200001 9 6 0 1.595963 -0.258506 -0.232850 10 1 0 2.285554 -0.604142 0.529893 11 1 0 1.628490 -0.840520 -1.148970 12 6 0 -0.982188 -1.036382 -0.295683 13 1 0 -1.329932 -1.723101 -1.065232 14 6 0 0.060739 -1.432614 0.519444 15 1 0 0.218217 -0.979608 1.495572 16 1 0 0.475302 -2.430551 0.454725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3872519 3.8707795 2.4703293 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 144.0815925348 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988026 0.003358 0.001627 -0.154239 Ang= 17.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113581870659 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 0.003502752 0.006883426 -0.000833835 2 1 -0.000649059 0.000378267 -0.000939215 3 6 -0.004884193 0.005949846 0.002647124 4 1 0.000593258 -0.001263066 -0.000718784 5 1 0.000153821 -0.000051024 0.000763729 6 6 0.000358987 -0.002867632 0.000722455 7 1 0.000382399 0.000533190 -0.000844632 8 1 0.000602481 -0.000735555 0.000402701 9 6 0.003958767 0.000597271 0.001664247 10 1 -0.001504691 0.000034422 -0.000422385 11 1 -0.000884896 0.000793302 -0.000898645 12 6 0.002818602 -0.006260621 -0.000717513 13 1 -0.002430299 -0.003191749 0.000492380 14 6 -0.003014276 -0.000294577 -0.002923949 15 1 0.000511146 -0.000301575 0.000203955 16 1 0.000485202 -0.000203925 0.001402367 ------------------------------------------------------------------- Cartesian Forces: Max 0.006883426 RMS 0.002282295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010245347 RMS 0.001526883 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 15 16 21 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 --- -0.11931 0.00079 0.00401 0.00695 0.00894 Eigenvalues --- 0.01192 0.01578 0.02171 0.02322 0.02627 Eigenvalues --- 0.02717 0.02860 0.03111 0.03321 0.03710 Eigenvalues --- 0.04444 0.04672 0.04958 0.05064 0.05557 Eigenvalues --- 0.06293 0.06441 0.07125 0.07711 0.07966 Eigenvalues --- 0.10235 0.10884 0.11501 0.23756 0.23817 Eigenvalues --- 0.23936 0.24092 0.24243 0.24780 0.24999 Eigenvalues --- 0.25821 0.25995 0.26187 0.35590 0.42588 Eigenvalues --- 0.50201 0.54910 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 -0.65046 -0.59075 -0.16425 0.15077 0.13220 R2 D26 R14 D42 D39 1 0.13131 -0.13052 0.12351 0.09741 0.09698 RFO step: Lambda0=9.572425593D-06 Lambda=-1.55303393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03514079 RMS(Int)= 0.00084979 Iteration 2 RMS(Cart)= 0.00104878 RMS(Int)= 0.00040959 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00040959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05825 -0.00046 0.00000 0.00087 0.00087 2.05912 R2 2.60911 -0.00479 0.00000 -0.00582 -0.00560 2.60350 R3 2.69063 -0.01025 0.00000 -0.02816 -0.02795 2.66268 R4 2.05012 0.00040 0.00000 0.00392 0.00392 2.05404 R5 2.03879 0.00013 0.00000 0.00569 0.00569 2.04448 R6 4.08414 0.00081 0.00000 -0.11675 -0.11671 3.96743 R7 2.04098 0.00042 0.00000 0.00517 0.00517 2.04615 R8 2.04559 0.00053 0.00000 0.00402 0.00402 2.04961 R9 2.60507 0.00146 0.00000 0.01696 0.01674 2.62181 R10 2.04996 -0.00054 0.00000 -0.00747 -0.00747 2.04249 R11 2.05196 -0.00022 0.00000 -0.00642 -0.00642 2.04554 R12 3.91925 0.00143 0.00000 0.11094 0.11075 4.03001 R13 2.05686 -0.00025 0.00000 0.00159 0.00159 2.05846 R14 2.61106 -0.00040 0.00000 -0.00896 -0.00895 2.60210 R15 2.05524 0.00007 0.00000 -0.00402 -0.00402 2.05122 R16 2.04574 -0.00005 0.00000 -0.00553 -0.00553 2.04021 A1 2.10192 0.00005 0.00000 -0.01338 -0.01362 2.08830 A2 2.06388 -0.00044 0.00000 0.01030 0.01008 2.07396 A3 2.10065 0.00055 0.00000 0.00599 0.00631 2.10696 A4 2.11085 0.00049 0.00000 0.01087 0.00995 2.12081 A5 2.12902 -0.00045 0.00000 -0.01259 -0.01267 2.11635 A6 1.70022 0.00246 0.00000 0.05062 0.05046 1.75068 A7 1.98875 -0.00020 0.00000 -0.01380 -0.01390 1.97485 A8 1.50875 -0.00048 0.00000 0.01160 0.01108 1.51983 A9 1.80471 -0.00159 0.00000 -0.01901 -0.01878 1.78593 A10 1.53507 0.00150 0.00000 0.04354 0.04413 1.57919 A11 1.54715 0.00119 0.00000 0.02112 0.02151 1.56866 A12 1.92148 -0.00281 0.00000 -0.00489 -0.00560 1.91587 A13 1.99279 0.00006 0.00000 0.00378 0.00262 1.99541 A14 2.13374 -0.00004 0.00000 -0.01830 -0.01876 2.11497 A15 2.10088 0.00010 0.00000 -0.00555 -0.00579 2.09508 A16 2.10810 0.00076 0.00000 0.01136 0.01061 2.11870 A17 2.08928 0.00020 0.00000 0.01106 0.01067 2.09995 A18 1.91273 -0.00080 0.00000 -0.00091 -0.00186 1.91087 A19 1.98602 -0.00029 0.00000 0.00867 0.00741 1.99343 A20 1.60594 -0.00061 0.00000 -0.04937 -0.04883 1.55711 A21 1.59557 -0.00007 0.00000 -0.01713 -0.01652 1.57905 A22 2.09703 -0.00391 0.00000 -0.03657 -0.03689 2.06015 A23 2.09912 0.00006 0.00000 0.00197 0.00198 2.10111 A24 2.06840 0.00403 0.00000 0.03998 0.03986 2.10826 A25 1.75422 0.00105 0.00000 -0.02913 -0.02964 1.72459 A26 1.55337 -0.00052 0.00000 -0.03770 -0.03808 1.51529 A27 1.78924 -0.00120 0.00000 -0.00334 -0.00289 1.78635 A28 2.11686 -0.00036 0.00000 -0.00720 -0.00869 2.10818 A29 2.11547 0.00015 0.00000 0.01308 0.01258 2.12805 A30 1.96294 0.00044 0.00000 0.02505 0.02444 1.98738 D1 2.80954 -0.00083 0.00000 -0.06522 -0.06527 2.74427 D2 0.03797 -0.00023 0.00000 -0.01171 -0.01174 0.02623 D3 -1.89773 0.00014 0.00000 -0.01978 -0.01962 -1.91735 D4 -0.53097 0.00009 0.00000 -0.04696 -0.04720 -0.57817 D5 2.98065 0.00069 0.00000 0.00654 0.00633 2.98698 D6 1.04495 0.00107 0.00000 -0.00152 -0.00154 1.04340 D7 0.00242 -0.00020 0.00000 0.01553 0.01603 0.01844 D8 2.93479 0.00127 0.00000 0.05010 0.04973 2.98451 D9 -2.94452 -0.00116 0.00000 0.00031 0.00076 -2.94377 D10 -0.01215 0.00032 0.00000 0.03489 0.03445 0.02230 D11 -3.11175 0.00029 0.00000 0.05687 0.05670 -3.05505 D12 1.17731 0.00036 0.00000 0.05596 0.05542 1.23273 D13 -0.95193 0.00031 0.00000 0.05416 0.05386 -0.89807 D14 -1.00410 0.00074 0.00000 0.06942 0.06984 -0.93426 D15 -2.99822 0.00081 0.00000 0.06851 0.06856 -2.92966 D16 1.15572 0.00076 0.00000 0.06671 0.06700 1.22272 D17 0.98177 0.00036 0.00000 0.05722 0.05736 1.03913 D18 -1.01235 0.00042 0.00000 0.05631 0.05608 -0.95628 D19 3.14159 0.00038 0.00000 0.05451 0.05452 -3.08708 D20 -1.79712 0.00056 0.00000 0.00571 0.00600 -1.79111 D21 1.83830 -0.00093 0.00000 -0.06860 -0.06879 1.76951 D22 0.03200 -0.00040 0.00000 -0.05202 -0.05208 -0.02008 D23 -0.03937 0.00046 0.00000 0.04899 0.04903 0.00965 D24 -2.68714 -0.00102 0.00000 -0.02532 -0.02577 -2.71291 D25 1.78974 -0.00049 0.00000 -0.00874 -0.00906 1.78069 D26 2.72901 0.00088 0.00000 -0.01488 -0.01444 2.71456 D27 0.08124 -0.00061 0.00000 -0.08918 -0.08924 -0.00800 D28 -1.72506 -0.00008 0.00000 -0.07261 -0.07253 -1.79759 D29 0.90249 -0.00076 0.00000 0.03516 0.03530 0.93779 D30 -1.22107 -0.00039 0.00000 0.05307 0.05266 -1.16841 D31 3.09322 -0.00063 0.00000 0.03639 0.03629 3.12951 D32 3.06299 -0.00043 0.00000 0.02508 0.02527 3.08826 D33 0.93944 -0.00006 0.00000 0.04298 0.04262 0.98206 D34 -1.02946 -0.00030 0.00000 0.02630 0.02626 -1.00320 D35 -1.23281 -0.00074 0.00000 0.03081 0.03125 -1.20156 D36 2.92682 -0.00037 0.00000 0.04871 0.04861 2.97543 D37 0.95792 -0.00061 0.00000 0.03203 0.03225 0.99017 D38 -1.07123 -0.00053 0.00000 0.00927 0.00912 -1.06212 D39 0.59169 -0.00058 0.00000 -0.05580 -0.05599 0.53570 D40 -3.02112 0.00013 0.00000 0.02882 0.02891 -2.99221 D41 1.86453 -0.00001 0.00000 0.03430 0.03454 1.89907 D42 -2.75573 -0.00006 0.00000 -0.03077 -0.03056 -2.78629 D43 -0.08536 0.00065 0.00000 0.05385 0.05434 -0.03102 Item Value Threshold Converged? Maximum Force 0.010245 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.110723 0.001800 NO RMS Displacement 0.034909 0.001200 NO Predicted change in Energy=-8.772610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505202 1.176736 0.127550 2 1 0 -0.129331 0.707576 0.878932 3 6 0 1.353521 0.399166 -0.629971 4 1 0 1.718149 0.733286 -1.597895 5 1 0 1.386274 -0.675667 -0.511004 6 6 0 3.208287 0.993573 0.153812 7 1 0 3.723346 0.389901 -0.582866 8 1 0 2.981673 0.473546 1.078253 9 6 0 3.301560 2.377772 0.140471 10 1 0 3.882772 2.895695 -0.609307 11 1 0 3.141799 2.944980 1.048467 12 6 0 0.599683 2.582319 0.099668 13 1 0 0.044263 3.147756 0.846889 14 6 0 1.527044 3.202150 -0.707716 15 1 0 1.837739 2.751004 -1.644816 16 1 0 1.715264 4.263698 -0.650346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089642 0.000000 3 C 1.377714 2.137932 0.000000 4 H 2.155237 3.090067 1.086953 0.000000 5 H 2.148356 2.478374 1.081893 1.810145 0.000000 6 C 2.709411 3.427432 2.099475 2.314464 2.558921 7 H 3.388252 4.132904 2.370311 2.273547 2.569534 8 H 2.744306 3.126155 2.361025 2.970812 2.528186 9 C 3.043398 3.886630 2.881548 2.869397 3.662817 10 H 3.860797 4.806214 3.553898 3.215418 4.358531 11 H 3.305513 3.966738 3.535005 3.731166 4.315426 12 C 1.409030 2.157168 2.422147 2.748019 3.406775 13 H 2.148216 2.446557 3.383787 3.822110 4.273573 14 C 2.417464 3.388795 2.809426 2.631393 3.885354 15 H 2.719422 3.796613 2.606822 2.021803 3.637503 16 H 3.405687 4.288033 3.881479 3.655361 4.952270 6 7 8 9 10 6 C 0.000000 7 H 1.082774 0.000000 8 H 1.084607 1.821096 0.000000 9 C 1.387402 2.157024 2.146587 0.000000 10 H 2.157626 2.511000 3.086526 1.080841 0.000000 11 H 2.147747 3.086726 2.476795 1.082453 1.816503 12 C 3.054810 3.876831 3.328427 2.709916 3.373355 13 H 3.889975 4.815144 3.979108 3.420802 4.113173 14 C 2.906308 3.570445 3.570841 2.132587 2.377615 15 H 2.863919 3.202821 3.729678 2.338658 2.296818 16 H 3.683682 4.363858 4.353975 2.588136 2.563437 11 12 13 14 15 11 H 0.000000 12 C 2.737535 0.000000 13 H 3.110704 1.089289 0.000000 14 C 2.399531 1.376974 2.149045 0.000000 15 H 2.998661 2.145801 3.095571 1.085459 0.000000 16 H 2.580695 2.152691 2.505850 1.079631 1.814446 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 -1.196287 0.794122 -0.288350 2 1 0 -1.735577 1.366064 -1.042914 3 6 0 -0.266486 1.424565 0.509215 4 1 0 0.019174 1.020508 1.476998 5 1 0 -0.076273 2.485725 0.418390 6 6 0 1.504726 0.585685 -0.243702 7 1 0 2.080444 1.092650 0.520454 8 1 0 1.381099 1.152797 -1.159930 9 6 0 1.397660 -0.797442 -0.263197 10 1 0 1.877239 -1.409894 0.487221 11 1 0 1.183432 -1.315927 -1.188931 12 6 0 -1.305637 -0.610648 -0.293825 13 1 0 -1.915491 -1.073734 -1.068538 14 6 0 -0.499895 -1.375127 0.520060 15 1 0 -0.153854 -0.993878 1.475636 16 1 0 -0.464686 -2.451240 0.440411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4077962 3.8721981 2.4673946 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 144.1592689103 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982521 -0.005987 -0.001687 0.186050 Ang= -21.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113088097542 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 -0.001914421 -0.002901096 0.002032503 2 1 -0.000377309 0.000709428 0.000486157 3 6 0.001630376 -0.001508977 -0.003096399 4 1 -0.000295157 -0.000344362 -0.000379750 5 1 -0.000013267 -0.000025213 0.000404613 6 6 0.000668127 0.006086799 0.001365677 7 1 -0.000248651 0.000598242 0.000006287 8 1 0.000622279 -0.000115460 -0.000364017 9 6 0.000135739 -0.006260842 0.000043830 10 1 0.000136723 -0.000329719 -0.000510921 11 1 -0.000369351 0.000340460 -0.000137175 12 6 -0.001763214 0.001920637 0.001418041 13 1 -0.000234360 0.000927433 -0.000469668 14 6 0.001510027 -0.000658850 0.000020258 15 1 0.000544028 0.001253632 -0.001308588 16 1 -0.000031568 0.000307888 0.000489153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006260842 RMS 0.001638706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005508216 RMS 0.000914861 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 15 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.12042 0.00031 0.00372 0.00738 0.00921 Eigenvalues --- 0.01232 0.01556 0.02183 0.02396 0.02642 Eigenvalues --- 0.02719 0.02869 0.03154 0.03308 0.03757 Eigenvalues --- 0.04441 0.04653 0.04911 0.05080 0.05589 Eigenvalues --- 0.06319 0.06387 0.07253 0.07645 0.07873 Eigenvalues --- 0.10339 0.10855 0.11490 0.23756 0.23819 Eigenvalues --- 0.23939 0.24097 0.24272 0.24784 0.25066 Eigenvalues --- 0.25821 0.25997 0.26205 0.35996 0.43454 Eigenvalues --- 0.50538 0.54972 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 -0.62940 -0.61040 -0.16351 0.15203 -0.13341 R2 D24 R14 D39 D42 1 0.13250 0.12989 0.12251 0.11023 0.10310 RFO step: Lambda0=1.410001058D-05 Lambda=-7.56910048D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04825352 RMS(Int)= 0.00132760 Iteration 2 RMS(Cart)= 0.00154275 RMS(Int)= 0.00048930 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00048930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 0.00025 0.00000 -0.00275 -0.00275 2.05637 R2 2.60350 0.00332 0.00000 0.01278 0.01309 2.61659 R3 2.66268 0.00301 0.00000 0.01202 0.01243 2.67511 R4 2.05404 0.00013 0.00000 0.00144 0.00144 2.05549 R5 2.04448 0.00007 0.00000 0.00532 0.00532 2.04980 R6 3.96743 0.00149 0.00000 -0.10187 -0.10203 3.86540 R7 2.04615 -0.00046 0.00000 0.00579 0.00579 2.05193 R8 2.04961 -0.00038 0.00000 0.00231 0.00231 2.05192 R9 2.62181 -0.00551 0.00000 -0.03453 -0.03493 2.58688 R10 2.04249 0.00027 0.00000 0.00074 0.00074 2.04323 R11 2.04554 0.00012 0.00000 -0.00110 -0.00110 2.04444 R12 4.03001 0.00007 0.00000 0.07786 0.07774 4.10775 R13 2.05846 0.00028 0.00000 0.00312 0.00312 2.06157 R14 2.60210 0.00192 0.00000 0.00114 0.00124 2.60335 R15 2.05122 0.00076 0.00000 -0.00155 -0.00155 2.04967 R16 2.04021 0.00032 0.00000 0.00338 0.00338 2.04359 A1 2.08830 0.00150 0.00000 0.03810 0.03818 2.12648 A2 2.07396 -0.00049 0.00000 -0.02620 -0.02624 2.04773 A3 2.10696 -0.00107 0.00000 -0.01195 -0.01198 2.09498 A4 2.12081 0.00024 0.00000 0.00697 0.00564 2.12645 A5 2.11635 -0.00023 0.00000 -0.01299 -0.01303 2.10332 A6 1.75068 -0.00049 0.00000 0.02287 0.02290 1.77358 A7 1.97485 -0.00002 0.00000 -0.01410 -0.01420 1.96065 A8 1.51983 0.00019 0.00000 0.04189 0.04128 1.56111 A9 1.78593 0.00041 0.00000 -0.01297 -0.01268 1.77325 A10 1.57919 -0.00034 0.00000 0.00484 0.00549 1.58469 A11 1.56866 -0.00030 0.00000 0.05438 0.05490 1.62356 A12 1.91587 0.00095 0.00000 -0.00179 -0.00354 1.91234 A13 1.99541 0.00006 0.00000 -0.01733 -0.01820 1.97721 A14 2.11497 -0.00050 0.00000 -0.01395 -0.01397 2.10101 A15 2.09508 0.00029 0.00000 0.00721 0.00649 2.10157 A16 2.11870 -0.00030 0.00000 0.00219 0.00205 2.12075 A17 2.09995 0.00013 0.00000 0.02051 0.02008 2.12003 A18 1.91087 0.00104 0.00000 0.02030 0.01879 1.92966 A19 1.99343 0.00015 0.00000 0.00436 0.00239 1.99582 A20 1.55711 -0.00043 0.00000 -0.02473 -0.02384 1.53327 A21 1.57905 -0.00062 0.00000 -0.06732 -0.06643 1.51262 A22 2.06015 0.00095 0.00000 0.00798 0.00815 2.06830 A23 2.10111 -0.00034 0.00000 0.01433 0.01407 2.11518 A24 2.10826 -0.00069 0.00000 -0.02179 -0.02173 2.08652 A25 1.72459 0.00004 0.00000 0.00152 0.00046 1.72505 A26 1.51529 -0.00016 0.00000 -0.02147 -0.02081 1.49449 A27 1.78635 0.00037 0.00000 -0.00343 -0.00313 1.78322 A28 2.10818 0.00093 0.00000 0.03314 0.03291 2.14108 A29 2.12805 -0.00059 0.00000 -0.01786 -0.01765 2.11040 A30 1.98738 -0.00040 0.00000 -0.00564 -0.00589 1.98150 D1 2.74427 -0.00018 0.00000 -0.04479 -0.04492 2.69935 D2 0.02623 -0.00015 0.00000 0.01562 0.01547 0.04170 D3 -1.91735 -0.00021 0.00000 0.02088 0.02059 -1.89676 D4 -0.57817 -0.00060 0.00000 -0.04777 -0.04790 -0.62607 D5 2.98698 -0.00057 0.00000 0.01264 0.01250 2.99948 D6 1.04340 -0.00063 0.00000 0.01790 0.01761 1.06101 D7 0.01844 -0.00010 0.00000 0.00935 0.00912 0.02756 D8 2.98451 -0.00064 0.00000 0.01039 0.01004 2.99455 D9 -2.94377 0.00011 0.00000 0.00576 0.00543 -2.93834 D10 0.02230 -0.00042 0.00000 0.00680 0.00635 0.02865 D11 -3.05505 -0.00003 0.00000 -0.05513 -0.05513 -3.11018 D12 1.23273 -0.00008 0.00000 -0.03826 -0.03838 1.19435 D13 -0.89807 -0.00048 0.00000 -0.06869 -0.06885 -0.96692 D14 -0.93426 0.00022 0.00000 -0.03924 -0.03877 -0.97302 D15 -2.92966 0.00017 0.00000 -0.02236 -0.02201 -2.95167 D16 1.22272 -0.00024 0.00000 -0.05279 -0.05248 1.17024 D17 1.03913 0.00026 0.00000 -0.04513 -0.04506 0.99407 D18 -0.95628 0.00020 0.00000 -0.02826 -0.02830 -0.98458 D19 -3.08708 -0.00020 0.00000 -0.05869 -0.05877 3.13734 D20 -1.79111 0.00002 0.00000 0.09999 0.10029 -1.69083 D21 1.76951 0.00003 0.00000 0.02290 0.02267 1.79218 D22 -0.02008 0.00005 0.00000 0.08378 0.08404 0.06396 D23 0.00965 0.00000 0.00000 0.09777 0.09774 0.10739 D24 -2.71291 0.00002 0.00000 0.02068 0.02012 -2.69279 D25 1.78069 0.00003 0.00000 0.08157 0.08149 1.86218 D26 2.71456 -0.00039 0.00000 0.02945 0.02991 2.74448 D27 -0.00800 -0.00037 0.00000 -0.04764 -0.04770 -0.05570 D28 -1.79759 -0.00036 0.00000 0.01325 0.01367 -1.78392 D29 0.93779 0.00045 0.00000 -0.09236 -0.09251 0.84527 D30 -1.16841 -0.00047 0.00000 -0.12279 -0.12288 -1.29129 D31 3.12951 -0.00004 0.00000 -0.11228 -0.11245 3.01706 D32 3.08826 0.00018 0.00000 -0.09586 -0.09638 2.99189 D33 0.98206 -0.00075 0.00000 -0.12629 -0.12674 0.85532 D34 -1.00320 -0.00031 0.00000 -0.11578 -0.11631 -1.11951 D35 -1.20156 0.00033 0.00000 -0.09081 -0.09043 -1.29199 D36 2.97543 -0.00059 0.00000 -0.12124 -0.12080 2.85463 D37 0.99017 -0.00016 0.00000 -0.11073 -0.11037 0.87980 D38 -1.06212 0.00081 0.00000 0.05871 0.05877 -1.00335 D39 0.53570 0.00081 0.00000 0.04003 0.03982 0.57552 D40 -2.99221 0.00056 0.00000 0.06901 0.06922 -2.92300 D41 1.89907 0.00043 0.00000 0.06293 0.06278 1.96185 D42 -2.78629 0.00043 0.00000 0.04425 0.04382 -2.74247 D43 -0.03102 0.00017 0.00000 0.07322 0.07322 0.04220 Item Value Threshold Converged? Maximum Force 0.005508 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.176205 0.001800 NO RMS Displacement 0.048335 0.001200 NO Predicted change in Energy=-4.565091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507374 1.165741 0.121705 2 1 0 -0.145251 0.712910 0.865462 3 6 0 1.395900 0.411914 -0.626289 4 1 0 1.743028 0.737623 -1.604319 5 1 0 1.434817 -0.666163 -0.513020 6 6 0 3.191141 0.974871 0.176323 7 1 0 3.721753 0.339723 -0.526585 8 1 0 2.985333 0.487424 1.124513 9 6 0 3.316291 2.336437 0.109904 10 1 0 3.859213 2.815520 -0.693074 11 1 0 3.164434 2.960683 0.980366 12 6 0 0.580598 2.579217 0.095761 13 1 0 0.006276 3.143892 0.831589 14 6 0 1.504477 3.231452 -0.690946 15 1 0 1.835642 2.844248 -1.648463 16 1 0 1.696219 4.287997 -0.562802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088187 0.000000 3 C 1.384641 2.165887 0.000000 4 H 2.165476 3.109024 1.087717 0.000000 5 H 2.149163 2.509715 1.084709 1.804589 0.000000 6 C 2.691101 3.416877 2.045482 2.307381 2.500572 7 H 3.381541 4.126837 2.329108 2.288053 2.498413 8 H 2.757901 3.149366 2.365862 3.008728 2.533056 9 C 3.043137 3.897304 2.816676 2.823105 3.597719 10 H 3.823672 4.783904 3.442338 3.102622 4.246437 11 H 3.319500 4.002462 3.493605 3.693642 4.286699 12 C 1.415609 2.145320 2.425547 2.762786 3.410689 13 H 2.160582 2.435935 3.394137 3.839282 4.285466 14 C 2.433470 3.389257 2.822369 2.666522 3.902296 15 H 2.777620 3.845303 2.674783 2.109122 3.711182 16 H 3.410334 4.267575 3.888218 3.700284 4.961300 6 7 8 9 10 6 C 0.000000 7 H 1.085837 0.000000 8 H 1.085830 1.813906 0.000000 9 C 1.368917 2.134568 2.134903 0.000000 10 H 2.142466 2.485193 3.080149 1.081231 0.000000 11 H 2.142580 3.074238 2.483921 1.081873 1.817744 12 C 3.065184 3.907621 3.349131 2.746481 3.380446 13 H 3.908631 4.848997 4.002175 3.482673 4.156628 14 C 2.947736 3.647660 3.608118 2.173726 2.391190 15 H 2.943092 3.329965 3.816517 2.354155 2.237953 16 H 3.709164 4.437675 4.353527 2.624071 2.619867 11 12 13 14 15 11 H 0.000000 12 C 2.757580 0.000000 13 H 3.166964 1.090938 0.000000 14 C 2.371088 1.377632 2.137847 0.000000 15 H 2.947878 2.165108 3.096292 1.084636 0.000000 16 H 2.509737 2.144351 2.471682 1.081421 1.811769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977569 1.057437 -0.267211 2 1 0 -1.395431 1.738433 -1.005984 3 6 0 0.102912 1.410827 0.523300 4 1 0 0.276484 0.954242 1.495170 5 1 0 0.538700 2.401396 0.449450 6 6 0 1.588867 0.247851 -0.266269 7 1 0 2.294392 0.623968 0.468450 8 1 0 1.605200 0.801900 -1.199965 9 6 0 1.202805 -1.065350 -0.246410 10 1 0 1.507268 -1.731917 0.548606 11 1 0 0.858385 -1.566367 -1.141287 12 6 0 -1.429759 -0.283804 -0.290597 13 1 0 -2.149025 -0.577453 -1.056477 14 6 0 -0.834332 -1.251157 0.488869 15 1 0 -0.412973 -1.038786 1.465491 16 1 0 -1.040547 -2.300237 0.326457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4349385 3.8506678 2.4556063 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 144.1000367972 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993248 -0.006798 -0.001655 0.115803 Ang= -13.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113543505769 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 0.001229948 0.006292588 -0.002007130 2 1 0.001373598 -0.002258614 -0.000565724 3 6 -0.003498861 -0.002427164 0.000754961 4 1 -0.000618965 0.000978856 0.000607161 5 1 -0.000368676 0.000318211 0.000557837 6 6 0.001180956 -0.013374525 0.001209852 7 1 -0.000251013 -0.000594406 -0.000452014 8 1 -0.000790678 -0.000251289 0.000121485 9 6 -0.000568650 0.015624364 -0.001076145 10 1 0.001283870 0.000201026 0.000108710 11 1 0.000903596 0.000108028 0.000885685 12 6 0.000723283 -0.002146222 -0.001009405 13 1 -0.000061017 -0.001019804 0.000112310 14 6 0.000318266 -0.001190841 0.000690192 15 1 -0.000428603 -0.000325606 0.000808499 16 1 -0.000427053 0.000065396 -0.000746275 ------------------------------------------------------------------- Cartesian Forces: Max 0.015624364 RMS 0.003279578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014202170 RMS 0.001759589 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 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 --- -0.12031 -0.00143 0.00499 0.00738 0.00917 Eigenvalues --- 0.01251 0.01552 0.02220 0.02399 0.02684 Eigenvalues --- 0.02724 0.02873 0.03159 0.03362 0.03755 Eigenvalues --- 0.04451 0.04715 0.04945 0.05096 0.05762 Eigenvalues --- 0.06349 0.06476 0.07395 0.07720 0.07934 Eigenvalues --- 0.10425 0.10876 0.11492 0.23756 0.23821 Eigenvalues --- 0.23941 0.24098 0.24298 0.24784 0.25125 Eigenvalues --- 0.25824 0.26000 0.26205 0.36597 0.44328 Eigenvalues --- 0.50788 0.55009 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.63902 0.60136 0.16268 -0.15011 -0.13155 D26 R2 R14 D39 D42 1 0.13142 -0.13075 -0.12439 -0.10994 -0.10499 RFO step: Lambda0=1.516615332D-05 Lambda=-1.52359476D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07944234 RMS(Int)= 0.00402322 Iteration 2 RMS(Cart)= 0.00460213 RMS(Int)= 0.00118232 Iteration 3 RMS(Cart)= 0.00001419 RMS(Int)= 0.00118225 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05637 -0.00027 0.00000 0.00090 0.00090 2.05728 R2 2.61659 -0.00280 0.00000 0.00264 0.00219 2.61879 R3 2.67511 -0.00281 0.00000 -0.01624 -0.01648 2.65864 R4 2.05549 -0.00045 0.00000 0.00171 0.00171 2.05720 R5 2.04980 -0.00027 0.00000 -0.00248 -0.00248 2.04733 R6 3.86540 0.00122 0.00000 -0.10673 -0.10661 3.75879 R7 2.05193 0.00052 0.00000 0.00048 0.00048 2.05242 R8 2.05192 0.00037 0.00000 0.00197 0.00197 2.05389 R9 2.58688 0.01420 0.00000 0.08084 0.08101 2.66789 R10 2.04323 0.00065 0.00000 -0.00852 -0.00852 2.03471 R11 2.04444 0.00065 0.00000 -0.00937 -0.00937 2.03507 R12 4.10775 -0.00014 0.00000 0.16380 0.16389 4.27164 R13 2.06157 -0.00042 0.00000 0.00076 0.00076 2.06234 R14 2.60335 -0.00041 0.00000 -0.01534 -0.01514 2.58821 R15 2.04967 -0.00073 0.00000 -0.00980 -0.00980 2.03986 R16 2.04359 -0.00010 0.00000 -0.00500 -0.00500 2.03859 A1 2.12648 -0.00366 0.00000 -0.08449 -0.08503 2.04144 A2 2.04773 0.00169 0.00000 0.07079 0.07036 2.11809 A3 2.09498 0.00204 0.00000 0.01726 0.01785 2.11283 A4 2.12645 -0.00099 0.00000 -0.03850 -0.03758 2.08887 A5 2.10332 0.00031 0.00000 -0.00222 -0.00283 2.10049 A6 1.77358 -0.00012 0.00000 -0.02728 -0.02977 1.74380 A7 1.96065 0.00060 0.00000 0.02146 0.02035 1.98100 A8 1.56111 0.00049 0.00000 0.07580 0.07579 1.63690 A9 1.77325 -0.00023 0.00000 -0.00116 0.00072 1.77397 A10 1.58469 0.00004 0.00000 -0.00281 -0.00121 1.58348 A11 1.62356 -0.00003 0.00000 0.04200 0.04377 1.66733 A12 1.91234 -0.00074 0.00000 0.02907 0.02536 1.93770 A13 1.97721 -0.00014 0.00000 -0.01942 -0.02033 1.95688 A14 2.10101 0.00071 0.00000 0.00868 0.00777 2.10877 A15 2.10157 -0.00020 0.00000 -0.02317 -0.02353 2.07804 A16 2.12075 0.00029 0.00000 -0.01875 -0.01921 2.10155 A17 2.12003 -0.00036 0.00000 -0.01409 -0.01524 2.10480 A18 1.92966 -0.00270 0.00000 -0.05426 -0.05815 1.87150 A19 1.99582 -0.00002 0.00000 0.05185 0.05192 2.04774 A20 1.53327 0.00159 0.00000 0.03967 0.04058 1.57385 A21 1.51262 0.00162 0.00000 -0.02950 -0.02955 1.48307 A22 2.06830 -0.00104 0.00000 -0.01422 -0.01570 2.05260 A23 2.11518 0.00060 0.00000 0.01078 0.01177 2.12694 A24 2.08652 0.00053 0.00000 0.01237 0.01121 2.09774 A25 1.72505 0.00083 0.00000 0.00046 -0.00023 1.72482 A26 1.49449 0.00043 0.00000 -0.05787 -0.05901 1.43547 A27 1.78322 -0.00078 0.00000 -0.01758 -0.01563 1.76758 A28 2.14108 -0.00074 0.00000 0.00690 0.00677 2.14785 A29 2.11040 0.00045 0.00000 0.00852 0.00712 2.11751 A30 1.98150 0.00007 0.00000 0.00906 0.00768 1.98918 D1 2.69935 -0.00013 0.00000 -0.03789 -0.03672 2.66262 D2 0.04170 -0.00011 0.00000 0.00352 0.00363 0.04534 D3 -1.89676 0.00011 0.00000 0.02535 0.02472 -1.87204 D4 -0.62607 0.00059 0.00000 -0.00723 -0.00835 -0.63442 D5 2.99948 0.00061 0.00000 0.03418 0.03200 3.03148 D6 1.06101 0.00083 0.00000 0.05601 0.05309 1.11410 D7 0.02756 -0.00078 0.00000 -0.04707 -0.04588 -0.01832 D8 2.99455 -0.00012 0.00000 0.01273 0.01224 3.00679 D9 -2.93834 -0.00091 0.00000 -0.06053 -0.05927 -2.99761 D10 0.02865 -0.00025 0.00000 -0.00073 -0.00115 0.02750 D11 -3.11018 0.00038 0.00000 -0.14602 -0.14645 3.02655 D12 1.19435 0.00052 0.00000 -0.12797 -0.12795 1.06640 D13 -0.96692 0.00099 0.00000 -0.13063 -0.13193 -1.09885 D14 -0.97302 -0.00053 0.00000 -0.17084 -0.17136 -1.14439 D15 -2.95167 -0.00039 0.00000 -0.15279 -0.15286 -3.10453 D16 1.17024 0.00007 0.00000 -0.15546 -0.15684 1.01340 D17 0.99407 0.00018 0.00000 -0.13240 -0.13234 0.86173 D18 -0.98458 0.00032 0.00000 -0.11435 -0.11384 -1.09842 D19 3.13734 0.00078 0.00000 -0.11702 -0.11782 3.01952 D20 -1.69083 -0.00040 0.00000 0.15242 0.15261 -1.53822 D21 1.79218 -0.00006 0.00000 0.07510 0.07487 1.86705 D22 0.06396 -0.00010 0.00000 0.15602 0.15541 0.21937 D23 0.10739 -0.00051 0.00000 0.17310 0.17285 0.28024 D24 -2.69279 -0.00016 0.00000 0.09578 0.09511 -2.59768 D25 1.86218 -0.00021 0.00000 0.17670 0.17565 2.03783 D26 2.74448 0.00028 0.00000 0.09051 0.09157 2.83605 D27 -0.05570 0.00062 0.00000 0.01319 0.01384 -0.04187 D28 -1.78392 0.00058 0.00000 0.09411 0.09438 -1.68955 D29 0.84527 -0.00077 0.00000 -0.13618 -0.13349 0.71178 D30 -1.29129 -0.00009 0.00000 -0.13532 -0.13348 -1.42477 D31 3.01706 -0.00025 0.00000 -0.13275 -0.13111 2.88595 D32 2.99189 -0.00032 0.00000 -0.15056 -0.14964 2.84225 D33 0.85532 0.00036 0.00000 -0.14971 -0.14962 0.70570 D34 -1.11951 0.00021 0.00000 -0.14713 -0.14725 -1.26677 D35 -1.29199 -0.00058 0.00000 -0.09973 -0.09951 -1.39150 D36 2.85463 0.00010 0.00000 -0.09887 -0.09950 2.75514 D37 0.87980 -0.00006 0.00000 -0.09629 -0.09713 0.78267 D38 -1.00335 -0.00153 0.00000 0.03222 0.03500 -0.96834 D39 0.57552 -0.00059 0.00000 -0.03575 -0.03495 0.54058 D40 -2.92300 -0.00132 0.00000 0.05021 0.05166 -2.87133 D41 1.96185 -0.00101 0.00000 0.09002 0.09196 2.05381 D42 -2.74247 -0.00007 0.00000 0.02205 0.02202 -2.72045 D43 0.04220 -0.00080 0.00000 0.10802 0.10862 0.15082 Item Value Threshold Converged? Maximum Force 0.014202 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.266283 0.001800 NO RMS Displacement 0.079730 0.001200 NO Predicted change in Energy=-1.171555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540500 1.169320 0.115620 2 1 0 -0.075817 0.620670 0.825780 3 6 0 1.429235 0.429441 -0.648041 4 1 0 1.728095 0.792192 -1.629972 5 1 0 1.462036 -0.649688 -0.557716 6 6 0 3.142604 0.956603 0.213846 7 1 0 3.683633 0.230337 -0.385674 8 1 0 2.889167 0.568386 1.196879 9 6 0 3.380639 2.340009 0.063297 10 1 0 3.896856 2.712898 -0.804924 11 1 0 3.275116 3.008683 0.900841 12 6 0 0.573898 2.575798 0.108886 13 1 0 -0.054631 3.100027 0.830803 14 6 0 1.457496 3.274344 -0.670312 15 1 0 1.816358 2.913290 -1.622188 16 1 0 1.652060 4.321180 -0.497005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088664 0.000000 3 C 1.385802 2.115158 0.000000 4 H 2.144691 3.051923 1.088621 0.000000 5 H 2.147416 2.427521 1.083399 1.816463 0.000000 6 C 2.612632 3.293258 1.989066 2.329706 2.449446 7 H 3.318474 3.969061 2.278331 2.384971 2.395733 8 H 2.654520 2.988574 2.356785 3.064190 2.568854 9 C 3.072400 3.935047 2.822101 2.827331 3.606242 10 H 3.807251 4.776897 3.365702 3.012198 4.158900 11 H 3.387913 4.115457 3.529703 3.702852 4.335703 12 C 1.406891 2.181419 2.431335 2.745368 3.411291 13 H 2.143199 2.479453 3.394241 3.815708 4.276521 14 C 2.426870 3.410473 2.845131 2.674930 3.925650 15 H 2.772945 3.850841 2.695985 2.122947 3.735432 16 H 3.397808 4.292912 3.901038 3.707175 4.974869 6 7 8 9 10 6 C 0.000000 7 H 1.086093 0.000000 8 H 1.086874 1.802755 0.000000 9 C 1.411786 2.178094 2.159907 0.000000 10 H 2.165955 2.526726 3.101867 1.076724 0.000000 11 H 2.168076 3.088885 2.488301 1.076912 1.839479 12 C 3.038266 3.926350 3.251753 2.816997 3.449043 13 H 3.898361 4.867192 3.899893 3.601080 4.294150 14 C 2.998875 3.781889 3.585846 2.260453 2.506755 15 H 2.993087 3.494841 3.820553 2.369913 2.244225 16 H 3.747988 4.568881 4.299201 2.688301 2.778578 11 12 13 14 15 11 H 0.000000 12 C 2.848010 0.000000 13 H 3.331736 1.091343 0.000000 14 C 2.417197 1.369621 2.137817 0.000000 15 H 2.915947 2.157366 3.090734 1.079449 0.000000 16 H 2.512157 2.139135 2.483361 1.078775 1.809747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828298 1.146403 -0.257458 2 1 0 -1.091189 1.939665 -0.955179 3 6 0 0.274795 1.362456 0.553070 4 1 0 0.334117 0.874142 1.524217 5 1 0 0.810715 2.302985 0.508932 6 6 0 1.573900 0.119942 -0.298323 7 1 0 2.369313 0.491306 0.341212 8 1 0 1.566642 0.609535 -1.268653 9 6 0 1.133113 -1.217792 -0.201823 10 1 0 1.383877 -1.813483 0.659341 11 1 0 0.758012 -1.735192 -1.068620 12 6 0 -1.455489 -0.111879 -0.309391 13 1 0 -2.229504 -0.260339 -1.064302 14 6 0 -1.028869 -1.164557 0.455936 15 1 0 -0.577611 -1.040676 1.428680 16 1 0 -1.339284 -2.175378 0.242303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4091151 3.8223564 2.4365814 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 143.8536521287 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998460 -0.003927 0.003386 0.055226 Ang= -6.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.116073439543 A.U. after 16 cycles NFock= 15 Conv=0.16D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004972868 -0.002432232 -0.000418129 2 1 -0.001992711 0.004825978 0.002921899 3 6 0.007163819 0.002660615 -0.002250980 4 1 0.002014690 -0.001098145 -0.000398003 5 1 -0.000221443 -0.000646583 -0.000466214 6 6 0.005618682 0.019486163 -0.002488691 7 1 0.000532969 0.002602618 -0.001598108 8 1 0.000405731 0.001389920 0.000352995 9 6 -0.014962976 -0.025346843 -0.000665153 10 1 0.001100333 0.001027688 0.001719702 11 1 0.001111392 0.000510910 -0.000687619 12 6 -0.008821871 -0.004374926 0.004385955 13 1 0.001681879 0.000541616 0.001750605 14 6 0.012583774 0.000088139 0.000624346 15 1 0.000205357 -0.000680575 -0.001210298 16 1 -0.001446756 0.001445657 -0.001572305 ------------------------------------------------------------------- Cartesian Forces: Max 0.025346843 RMS 0.006002171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024708449 RMS 0.003276506 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 20 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 --- -0.12013 -0.00198 0.00349 0.00760 0.00965 Eigenvalues --- 0.01270 0.01603 0.02226 0.02387 0.02696 Eigenvalues --- 0.02768 0.02883 0.03155 0.03475 0.03741 Eigenvalues --- 0.04450 0.04779 0.04953 0.05103 0.05837 Eigenvalues --- 0.06355 0.06470 0.07298 0.07710 0.08636 Eigenvalues --- 0.10479 0.10848 0.11435 0.23756 0.23822 Eigenvalues --- 0.23940 0.24096 0.24287 0.24782 0.25212 Eigenvalues --- 0.25826 0.25997 0.26205 0.36614 0.45908 Eigenvalues --- 0.51130 0.54992 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.65827 0.57659 0.16217 -0.15453 -0.13232 D26 R14 R2 D42 D39 1 0.12866 -0.12728 -0.12723 -0.10819 -0.10532 RFO step: Lambda0=7.789611076D-05 Lambda=-4.43039708D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.04954699 RMS(Int)= 0.00160974 Iteration 2 RMS(Cart)= 0.00172962 RMS(Int)= 0.00075124 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00075124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 0.00060 0.00000 0.00060 0.00060 2.05788 R2 2.61879 0.00756 0.00000 -0.00863 -0.00857 2.61022 R3 2.65864 -0.00309 0.00000 0.00582 0.00618 2.66482 R4 2.05720 0.00055 0.00000 -0.00467 -0.00467 2.05253 R5 2.04733 0.00060 0.00000 -0.00287 -0.00287 2.04446 R6 3.75879 -0.00117 0.00000 0.16459 0.16436 3.92315 R7 2.05242 -0.00059 0.00000 -0.00525 -0.00525 2.04717 R8 2.05389 -0.00027 0.00000 -0.00584 -0.00584 2.04805 R9 2.66789 -0.02471 0.00000 -0.02511 -0.02548 2.64241 R10 2.03471 -0.00050 0.00000 0.00760 0.00760 2.04231 R11 2.03507 -0.00033 0.00000 0.00677 0.00677 2.04184 R12 4.27164 -0.00540 0.00000 -0.19391 -0.19393 4.07771 R13 2.06234 0.00045 0.00000 -0.00172 -0.00172 2.06061 R14 2.58821 0.00640 0.00000 0.01111 0.01143 2.59964 R15 2.03986 0.00136 0.00000 0.00668 0.00668 2.04655 R16 2.03859 0.00089 0.00000 0.00514 0.00514 2.04373 A1 2.04144 0.00734 0.00000 0.02496 0.02462 2.06606 A2 2.11809 -0.00460 0.00000 -0.02374 -0.02408 2.09401 A3 2.11283 -0.00296 0.00000 -0.00270 -0.00208 2.11075 A4 2.08887 0.00150 0.00000 0.02537 0.02395 2.11282 A5 2.10049 -0.00093 0.00000 0.00933 0.00877 2.10926 A6 1.74380 0.00155 0.00000 -0.00873 -0.00904 1.73476 A7 1.98100 -0.00048 0.00000 0.00183 0.00075 1.98175 A8 1.63690 -0.00217 0.00000 -0.07109 -0.07069 1.56620 A9 1.77397 0.00037 0.00000 0.00450 0.00505 1.77902 A10 1.58348 0.00090 0.00000 -0.03351 -0.03262 1.55086 A11 1.66733 0.00058 0.00000 -0.05504 -0.05402 1.61331 A12 1.93770 -0.00047 0.00000 -0.00944 -0.01094 1.92677 A13 1.95688 0.00139 0.00000 0.02774 0.02534 1.98222 A14 2.10877 -0.00181 0.00000 0.00642 0.00517 2.11394 A15 2.07804 0.00004 0.00000 0.01992 0.01857 2.09661 A16 2.10155 -0.00074 0.00000 -0.00234 -0.00356 2.09799 A17 2.10480 0.00118 0.00000 0.00315 0.00091 2.10570 A18 1.87150 0.00530 0.00000 0.03013 0.02852 1.90002 A19 2.04774 -0.00090 0.00000 -0.02607 -0.02775 2.01999 A20 1.57385 -0.00192 0.00000 0.00923 0.00997 1.58382 A21 1.48307 -0.00189 0.00000 0.05451 0.05472 1.53779 A22 2.05260 0.00174 0.00000 0.00701 0.00617 2.05877 A23 2.12694 -0.00261 0.00000 -0.01063 -0.01005 2.11689 A24 2.09774 0.00072 0.00000 -0.00117 -0.00193 2.09581 A25 1.72482 -0.00011 0.00000 0.02892 0.02921 1.75403 A26 1.43547 -0.00074 0.00000 0.06157 0.06134 1.49682 A27 1.76758 0.00217 0.00000 0.00154 0.00192 1.76950 A28 2.14785 0.00059 0.00000 -0.00525 -0.00770 2.14015 A29 2.11751 -0.00087 0.00000 -0.01096 -0.01210 2.10542 A30 1.98918 -0.00002 0.00000 -0.00724 -0.00853 1.98065 D1 2.66262 0.00115 0.00000 0.04285 0.04341 2.70604 D2 0.04534 0.00110 0.00000 -0.03637 -0.03657 0.00877 D3 -1.87204 -0.00005 0.00000 -0.03959 -0.03998 -1.91202 D4 -0.63442 -0.00089 0.00000 0.03029 0.03051 -0.60391 D5 3.03148 -0.00094 0.00000 -0.04892 -0.04947 2.98201 D6 1.11410 -0.00209 0.00000 -0.05215 -0.05288 1.06122 D7 -0.01832 0.00102 0.00000 0.02815 0.02830 0.00998 D8 3.00679 -0.00046 0.00000 -0.01890 -0.01903 2.98776 D9 -2.99761 0.00208 0.00000 0.03683 0.03702 -2.96059 D10 0.02750 0.00059 0.00000 -0.01023 -0.01031 0.01720 D11 3.02655 0.00042 0.00000 0.08902 0.08883 3.11538 D12 1.06640 -0.00111 0.00000 0.06774 0.06720 1.13360 D13 -1.09885 -0.00128 0.00000 0.07781 0.07715 -1.02169 D14 -1.14439 0.00173 0.00000 0.09628 0.09672 -1.04766 D15 -3.10453 0.00019 0.00000 0.07499 0.07509 -3.02944 D16 1.01340 0.00002 0.00000 0.08506 0.08504 1.09844 D17 0.86173 0.00073 0.00000 0.08059 0.08094 0.94267 D18 -1.09842 -0.00080 0.00000 0.05930 0.05931 -1.03911 D19 3.01952 -0.00097 0.00000 0.06937 0.06926 3.08878 D20 -1.53822 -0.00101 0.00000 -0.10945 -0.10917 -1.64739 D21 1.86705 0.00117 0.00000 0.00668 0.00629 1.87334 D22 0.21937 -0.00022 0.00000 -0.07928 -0.07945 0.13992 D23 0.28024 -0.00117 0.00000 -0.15577 -0.15585 0.12439 D24 -2.59768 0.00101 0.00000 -0.03965 -0.04040 -2.63807 D25 2.03783 -0.00038 0.00000 -0.12560 -0.12614 1.91169 D26 2.83605 -0.00144 0.00000 -0.04344 -0.04256 2.79349 D27 -0.04187 0.00074 0.00000 0.07269 0.07290 0.03103 D28 -1.68955 -0.00065 0.00000 -0.01327 -0.01284 -1.70239 D29 0.71178 0.00149 0.00000 0.06740 0.06863 0.78042 D30 -1.42477 0.00095 0.00000 0.06854 0.06865 -1.35612 D31 2.88595 0.00122 0.00000 0.06626 0.06679 2.95275 D32 2.84225 0.00104 0.00000 0.07426 0.07484 2.91709 D33 0.70570 0.00051 0.00000 0.07541 0.07486 0.78056 D34 -1.26677 0.00078 0.00000 0.07313 0.07300 -1.19376 D35 -1.39150 0.00041 0.00000 0.04487 0.04522 -1.34628 D36 2.75514 -0.00013 0.00000 0.04602 0.04524 2.80037 D37 0.78267 0.00014 0.00000 0.04374 0.04338 0.82605 D38 -0.96834 0.00207 0.00000 -0.04152 -0.04113 -1.00947 D39 0.54058 0.00117 0.00000 0.05026 0.05012 0.59069 D40 -2.87133 -0.00019 0.00000 -0.05948 -0.05910 -2.93043 D41 2.05381 0.00060 0.00000 -0.08927 -0.08893 1.96488 D42 -2.72045 -0.00029 0.00000 0.00252 0.00231 -2.71814 D43 0.15082 -0.00166 0.00000 -0.10722 -0.10691 0.04392 Item Value Threshold Converged? Maximum Force 0.024708 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.150199 0.001800 NO RMS Displacement 0.049569 0.001200 NO Predicted change in Energy=-2.614836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510229 1.158850 0.109384 2 1 0 -0.126741 0.650446 0.831656 3 6 0 1.378742 0.398762 -0.649466 4 1 0 1.728060 0.746120 -1.617475 5 1 0 1.419850 -0.676311 -0.535462 6 6 0 3.177990 0.989636 0.201141 7 1 0 3.692088 0.307491 -0.465156 8 1 0 2.922755 0.550465 1.158516 9 6 0 3.340750 2.373557 0.084878 10 1 0 3.893435 2.788121 -0.746194 11 1 0 3.242665 3.014238 0.949386 12 6 0 0.585268 2.567006 0.104401 13 1 0 -0.000986 3.112828 0.844282 14 6 0 1.509465 3.230497 -0.668968 15 1 0 1.831127 2.865254 -1.636434 16 1 0 1.692548 4.286530 -0.524368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088982 0.000000 3 C 1.381268 2.126863 0.000000 4 H 2.153022 3.073709 1.086150 0.000000 5 H 2.147336 2.453821 1.081882 1.813576 0.000000 6 C 2.674696 3.381397 2.076043 2.338580 2.531604 7 H 3.343522 4.047567 2.322471 2.318974 2.477071 8 H 2.700201 3.068592 2.382391 3.028481 2.575513 9 C 3.080254 3.943385 2.878984 2.854352 3.657373 10 H 3.851315 4.818826 3.470169 3.101249 4.262080 11 H 3.407972 4.117556 3.587653 3.745285 4.375795 12 C 1.410163 2.170037 2.428827 2.754352 3.409554 13 H 2.149289 2.465623 3.391325 3.827682 4.275516 14 C 2.428174 3.403779 2.834818 2.668254 3.910116 15 H 2.775693 3.850987 2.694874 2.121724 3.731484 16 H 3.403220 4.285992 3.902418 3.705489 4.970340 6 7 8 9 10 6 C 0.000000 7 H 1.083314 0.000000 8 H 1.083782 1.813070 0.000000 9 C 1.398301 2.166704 2.156637 0.000000 10 H 2.154961 2.504605 3.094712 1.080743 0.000000 11 H 2.159414 3.086971 2.493241 1.080494 1.830198 12 C 3.036389 3.883572 3.262121 2.762333 3.422919 13 H 3.876527 4.819060 3.900346 3.505768 4.219190 14 C 2.926179 3.653676 3.538312 2.157830 2.425897 15 H 2.951044 3.373014 3.789675 2.341717 2.247574 16 H 3.688145 4.453585 4.278281 2.597540 2.671768 11 12 13 14 15 11 H 0.000000 12 C 2.824141 0.000000 13 H 3.246850 1.090430 0.000000 14 C 2.381138 1.375668 2.141316 0.000000 15 H 2.949763 2.161394 3.093846 1.082986 0.000000 16 H 2.488683 2.139669 2.473629 1.081496 1.809950 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 -1.177941 0.828192 -0.266712 2 1 0 -1.706320 1.448295 -0.989325 3 6 0 -0.220281 1.422148 0.532041 4 1 0 0.043230 1.001247 1.498025 5 1 0 -0.005663 2.479203 0.448115 6 6 0 1.484264 0.571330 -0.292938 7 1 0 2.082238 1.147089 0.403121 8 1 0 1.327921 1.067573 -1.243665 9 6 0 1.421660 -0.823132 -0.210452 10 1 0 1.878863 -1.339674 0.621506 11 1 0 1.246169 -1.419828 -1.093981 12 6 0 -1.327983 -0.573615 -0.298094 13 1 0 -1.973510 -1.001619 -1.065651 14 6 0 -0.542177 -1.393815 0.477948 15 1 0 -0.192607 -1.107022 1.462026 16 1 0 -0.525570 -2.461915 0.309065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757326 3.8636475 2.4430473 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 143.9023176279 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986781 0.008281 -0.001634 -0.161839 Ang= 18.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113714343166 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 -0.001836967 -0.000282093 -0.000429449 2 1 -0.000996255 0.002744223 0.001774639 3 6 0.003646499 0.001856298 -0.001268834 4 1 0.000855491 -0.000469246 -0.000215627 5 1 -0.000127072 -0.000329720 -0.000195664 6 6 0.001689290 0.012466699 -0.001674257 7 1 0.000368224 0.001398860 -0.000551952 8 1 0.000510333 0.000723523 0.000316830 9 6 -0.006543595 -0.016074317 -0.000362451 10 1 0.000250755 0.000695156 0.001117993 11 1 0.000098200 0.000092869 -0.000469306 12 6 -0.003633751 -0.003695989 0.002646242 13 1 0.000462013 0.000135605 0.000488687 14 6 0.005554344 0.001007599 -0.000156641 15 1 -0.000051816 -0.000815591 -0.000166993 16 1 -0.000245694 0.000546124 -0.000853216 ------------------------------------------------------------------- Cartesian Forces: Max 0.016074317 RMS 0.003447708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015235539 RMS 0.001921778 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 16 17 21 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 --- -0.12021 0.00146 0.00654 0.00715 0.00982 Eigenvalues --- 0.01306 0.01647 0.02265 0.02386 0.02695 Eigenvalues --- 0.02768 0.02911 0.03180 0.03504 0.03751 Eigenvalues --- 0.04460 0.04803 0.05077 0.05124 0.05754 Eigenvalues --- 0.06334 0.06538 0.07463 0.07814 0.09308 Eigenvalues --- 0.10463 0.10966 0.11479 0.23757 0.23822 Eigenvalues --- 0.23939 0.24103 0.24304 0.24792 0.25320 Eigenvalues --- 0.25827 0.26001 0.26210 0.36655 0.48616 Eigenvalues --- 0.52205 0.55138 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D24 1 0.65153 0.58333 0.16294 -0.15574 -0.13266 D26 R2 R14 D42 D39 1 0.12945 -0.12850 -0.12496 -0.11177 -0.10719 RFO step: Lambda0=1.661883232D-05 Lambda=-1.53304657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04131248 RMS(Int)= 0.00102714 Iteration 2 RMS(Cart)= 0.00116442 RMS(Int)= 0.00030453 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00030453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 0.00048 0.00000 0.00248 0.00248 2.06036 R2 2.61022 0.00324 0.00000 -0.00355 -0.00357 2.60665 R3 2.66482 -0.00324 0.00000 -0.00372 -0.00379 2.66104 R4 2.05253 0.00032 0.00000 -0.00130 -0.00130 2.05122 R5 2.04446 0.00030 0.00000 -0.00009 -0.00009 2.04437 R6 3.92315 -0.00090 0.00000 0.07021 0.07025 3.99340 R7 2.04717 -0.00037 0.00000 -0.00058 -0.00058 2.04659 R8 2.04805 -0.00013 0.00000 -0.00062 -0.00062 2.04743 R9 2.64241 -0.01524 0.00000 -0.03420 -0.03413 2.60828 R10 2.04231 -0.00046 0.00000 0.00376 0.00376 2.04607 R11 2.04184 -0.00033 0.00000 0.00487 0.00487 2.04671 R12 4.07771 -0.00274 0.00000 -0.08477 -0.08476 3.99295 R13 2.06061 0.00015 0.00000 -0.00055 -0.00055 2.06006 R14 2.59964 0.00290 0.00000 0.00795 0.00791 2.60754 R15 2.04655 0.00041 0.00000 0.00335 0.00335 2.04990 R16 2.04373 0.00038 0.00000 0.00009 0.00009 2.04382 A1 2.06606 0.00406 0.00000 0.03245 0.03227 2.09833 A2 2.09401 -0.00268 0.00000 -0.03018 -0.03035 2.06366 A3 2.11075 -0.00150 0.00000 -0.00400 -0.00376 2.10699 A4 2.11282 0.00075 0.00000 0.01129 0.01127 2.12409 A5 2.10926 -0.00048 0.00000 0.00150 0.00128 2.11054 A6 1.73476 0.00048 0.00000 -0.00504 -0.00556 1.72920 A7 1.98175 -0.00023 0.00000 -0.00052 -0.00070 1.98106 A8 1.56620 -0.00075 0.00000 -0.02542 -0.02543 1.54078 A9 1.77902 0.00019 0.00000 0.00103 0.00159 1.78060 A10 1.55086 0.00059 0.00000 0.00222 0.00269 1.55355 A11 1.61331 0.00038 0.00000 -0.02371 -0.02333 1.58998 A12 1.92677 -0.00025 0.00000 -0.01336 -0.01427 1.91250 A13 1.98222 0.00072 0.00000 0.00854 0.00834 1.99056 A14 2.11394 -0.00100 0.00000 -0.00169 -0.00199 2.11195 A15 2.09661 0.00004 0.00000 0.00929 0.00916 2.10577 A16 2.09799 -0.00042 0.00000 0.00931 0.00911 2.10710 A17 2.10570 0.00054 0.00000 0.00243 0.00203 2.10773 A18 1.90002 0.00297 0.00000 0.02590 0.02481 1.92483 A19 2.01999 -0.00040 0.00000 -0.02639 -0.02648 1.99351 A20 1.58382 -0.00121 0.00000 -0.01221 -0.01197 1.57185 A21 1.53779 -0.00126 0.00000 0.02076 0.02095 1.55874 A22 2.05877 0.00068 0.00000 0.00555 0.00532 2.06409 A23 2.11689 -0.00123 0.00000 -0.00522 -0.00502 2.11187 A24 2.09581 0.00046 0.00000 -0.00271 -0.00284 2.09296 A25 1.75403 -0.00051 0.00000 -0.00826 -0.00856 1.74547 A26 1.49682 -0.00040 0.00000 0.02769 0.02750 1.52432 A27 1.76950 0.00108 0.00000 0.00837 0.00890 1.77840 A28 2.14015 0.00015 0.00000 -0.01909 -0.01897 2.12118 A29 2.10542 -0.00023 0.00000 0.00516 0.00495 2.11037 A30 1.98065 0.00004 0.00000 0.00402 0.00371 1.98436 D1 2.70604 0.00061 0.00000 0.03671 0.03699 2.74303 D2 0.00877 0.00056 0.00000 0.00424 0.00422 0.01299 D3 -1.91202 0.00018 0.00000 0.00589 0.00564 -1.90639 D4 -0.60391 -0.00042 0.00000 0.02216 0.02190 -0.58201 D5 2.98201 -0.00047 0.00000 -0.01031 -0.01087 2.97114 D6 1.06122 -0.00084 0.00000 -0.00866 -0.00945 1.05177 D7 0.00998 0.00039 0.00000 -0.00636 -0.00617 0.00381 D8 2.98776 -0.00016 0.00000 -0.02305 -0.02321 2.96455 D9 -2.96059 0.00078 0.00000 0.00239 0.00268 -2.95790 D10 0.01720 0.00023 0.00000 -0.01430 -0.01436 0.00284 D11 3.11538 0.00012 0.00000 0.06350 0.06323 -3.10457 D12 1.13360 -0.00062 0.00000 0.05479 0.05466 1.18826 D13 -1.02169 -0.00077 0.00000 0.05971 0.05916 -0.96253 D14 -1.04766 0.00078 0.00000 0.06966 0.06965 -0.97801 D15 -3.02944 0.00004 0.00000 0.06095 0.06108 -2.96836 D16 1.09844 -0.00011 0.00000 0.06587 0.06559 1.16403 D17 0.94267 0.00039 0.00000 0.06339 0.06335 1.00603 D18 -1.03911 -0.00035 0.00000 0.05468 0.05479 -0.98432 D19 3.08878 -0.00050 0.00000 0.05960 0.05929 -3.13511 D20 -1.64739 -0.00045 0.00000 -0.08480 -0.08473 -1.73211 D21 1.87334 0.00045 0.00000 -0.03436 -0.03449 1.83885 D22 0.13992 -0.00017 0.00000 -0.07826 -0.07839 0.06153 D23 0.12439 -0.00038 0.00000 -0.09206 -0.09210 0.03228 D24 -2.63807 0.00052 0.00000 -0.04162 -0.04187 -2.67995 D25 1.91169 -0.00010 0.00000 -0.08552 -0.08577 1.82592 D26 2.79349 -0.00079 0.00000 -0.05012 -0.04984 2.74365 D27 0.03103 0.00012 0.00000 0.00033 0.00039 0.03142 D28 -1.70239 -0.00051 0.00000 -0.04358 -0.04351 -1.74589 D29 0.78042 0.00088 0.00000 0.07372 0.07427 0.85468 D30 -1.35612 0.00081 0.00000 0.08861 0.08909 -1.26703 D31 2.95275 0.00083 0.00000 0.07928 0.07964 3.03238 D32 2.91709 0.00062 0.00000 0.08477 0.08494 3.00203 D33 0.78056 0.00055 0.00000 0.09966 0.09976 0.88032 D34 -1.19376 0.00057 0.00000 0.09033 0.09031 -1.10346 D35 -1.34628 0.00026 0.00000 0.05871 0.05865 -1.28763 D36 2.80037 0.00019 0.00000 0.07360 0.07347 2.87385 D37 0.82605 0.00021 0.00000 0.06426 0.06402 0.89007 D38 -1.00947 0.00107 0.00000 -0.02393 -0.02318 -1.03265 D39 0.59069 0.00029 0.00000 0.00020 0.00041 0.59110 D40 -2.93043 0.00019 0.00000 -0.03063 -0.03021 -2.96064 D41 1.96488 0.00052 0.00000 -0.04021 -0.03975 1.92513 D42 -2.71814 -0.00026 0.00000 -0.01608 -0.01616 -2.73430 D43 0.04392 -0.00036 0.00000 -0.04691 -0.04678 -0.00286 Item Value Threshold Converged? Maximum Force 0.015236 0.000450 NO RMS Force 0.001922 0.000300 NO Maximum Displacement 0.131139 0.001800 NO RMS Displacement 0.041359 0.001200 NO Predicted change in Energy=-8.787586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504653 1.160966 0.115023 2 1 0 -0.131408 0.693859 0.867343 3 6 0 1.355513 0.390757 -0.650158 4 1 0 1.717739 0.728844 -1.615930 5 1 0 1.396728 -0.683098 -0.525660 6 6 0 3.198693 1.001562 0.183686 7 1 0 3.710023 0.363838 -0.526776 8 1 0 2.959525 0.514767 1.121608 9 6 0 3.306255 2.375709 0.111462 10 1 0 3.881385 2.844947 -0.676798 11 1 0 3.182191 2.988362 0.995943 12 6 0 0.595970 2.566070 0.099055 13 1 0 0.029907 3.128630 0.841687 14 6 0 1.534124 3.208463 -0.682731 15 1 0 1.838761 2.811119 -1.645030 16 1 0 1.717187 4.268696 -0.572603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090297 0.000000 3 C 1.379379 2.146069 0.000000 4 H 2.157430 3.096323 1.085461 0.000000 5 H 2.146356 2.484284 1.081832 1.812544 0.000000 6 C 2.699625 3.413450 2.113218 2.346533 2.566774 7 H 3.364775 4.099887 2.357894 2.299713 2.539175 8 H 2.730784 3.106541 2.393196 3.013632 2.567237 9 C 3.053619 3.900962 2.885393 2.866955 3.661764 10 H 3.855528 4.807709 3.521901 3.168789 4.317807 11 H 3.359257 4.032521 3.576864 3.751256 4.356922 12 C 1.408160 2.150470 2.422853 2.752261 3.404200 13 H 2.150611 2.440244 3.388035 3.827222 4.274004 14 C 2.426616 3.391159 2.823549 2.655765 3.897152 15 H 2.756926 3.830976 2.661100 2.085992 3.695664 16 H 3.406033 4.274367 3.895541 3.690405 4.962375 6 7 8 9 10 6 C 0.000000 7 H 1.083008 0.000000 8 H 1.083452 1.817469 0.000000 9 C 1.380241 2.148953 2.145629 0.000000 10 H 2.145826 2.491540 3.084449 1.082734 0.000000 11 H 2.146488 3.079839 2.486774 1.083071 1.818655 12 C 3.037930 3.865077 3.292394 2.716990 3.387281 13 H 3.872801 4.802084 3.936152 3.440141 4.149718 14 C 2.896874 3.584794 3.541667 2.112976 2.375251 15 H 2.910002 3.277392 3.766116 2.329889 2.260737 16 H 3.666197 4.384223 4.301830 2.564465 2.592619 11 12 13 14 15 11 H 0.000000 12 C 2.769707 0.000000 13 H 3.159171 1.090139 0.000000 14 C 2.362735 1.379851 2.143103 0.000000 15 H 2.968326 2.155554 3.091364 1.084761 0.000000 16 H 2.499166 2.146436 2.479290 1.081543 1.813674 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 -1.260487 0.698918 -0.279837 2 1 0 -1.848284 1.217418 -1.037729 3 6 0 -0.387612 1.402675 0.523594 4 1 0 -0.071411 1.024461 1.490650 5 1 0 -0.281474 2.474655 0.423822 6 6 0 1.439132 0.703214 -0.276064 7 1 0 1.967017 1.295543 0.461085 8 1 0 1.253535 1.222150 -1.208871 9 6 0 1.465628 -0.676048 -0.231330 10 1 0 1.991531 -1.193876 0.560877 11 1 0 1.330333 -1.262248 -1.131945 12 6 0 -1.250474 -0.709150 -0.292422 13 1 0 -1.827804 -1.222625 -1.061471 14 6 0 -0.372047 -1.420723 0.498792 15 1 0 -0.070991 -1.061487 1.477068 16 1 0 -0.247287 -2.487311 0.370108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3949667 3.8826868 2.4635393 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 144.1212338157 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998673 0.003193 0.000376 -0.051402 Ang= 5.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112946059908 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 -0.001380890 -0.001273519 0.000438930 2 1 0.000112482 -0.000181366 -0.000227515 3 6 0.001085377 -0.000412884 0.000444557 4 1 0.000275712 -0.000158982 0.000069198 5 1 0.000000553 -0.000094586 -0.000178032 6 6 -0.000357447 -0.002497237 -0.000833718 7 1 -0.000033790 0.000047143 -0.000144141 8 1 0.000017832 -0.000030255 0.000012284 9 6 0.000176920 0.002239943 0.000006787 10 1 0.000285501 0.000205623 0.000053411 11 1 -0.000065011 0.000030827 0.000228012 12 6 -0.000834832 0.002538805 0.000872281 13 1 -0.000076963 0.000032289 0.000063389 14 6 0.000644115 -0.000827175 0.000067901 15 1 0.000250069 0.000183573 -0.000501437 16 1 -0.000099629 0.000197800 -0.000371907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538805 RMS 0.000755283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002402161 RMS 0.000435725 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 16 21 22 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12007 0.00084 0.00622 0.00783 0.00959 Eigenvalues --- 0.01231 0.01563 0.02325 0.02432 0.02697 Eigenvalues --- 0.02748 0.02974 0.03159 0.03496 0.03766 Eigenvalues --- 0.04452 0.04777 0.05090 0.05224 0.05790 Eigenvalues --- 0.06325 0.06524 0.07518 0.07891 0.09388 Eigenvalues --- 0.10491 0.11133 0.11504 0.23757 0.23822 Eigenvalues --- 0.23939 0.24112 0.24318 0.24798 0.25334 Eigenvalues --- 0.25826 0.26007 0.26210 0.37058 0.49071 Eigenvalues --- 0.52599 0.55273 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 -0.64458 -0.59067 -0.16168 0.15662 -0.13310 R2 D24 R14 D39 D42 1 0.13145 0.13031 0.12217 0.11178 0.11021 RFO step: Lambda0=2.939987776D-06 Lambda=-3.32328432D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04814961 RMS(Int)= 0.00127464 Iteration 2 RMS(Cart)= 0.00158806 RMS(Int)= 0.00044411 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00044411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06036 -0.00014 0.00000 -0.00236 -0.00236 2.05800 R2 2.60665 0.00126 0.00000 0.00121 0.00129 2.60793 R3 2.66104 0.00219 0.00000 0.01482 0.01519 2.67623 R4 2.05122 -0.00002 0.00000 -0.00029 -0.00029 2.05094 R5 2.04437 0.00007 0.00000 -0.00079 -0.00079 2.04358 R6 3.99340 -0.00049 0.00000 0.02219 0.02205 4.01545 R7 2.04659 0.00005 0.00000 -0.00211 -0.00211 2.04448 R8 2.04743 0.00002 0.00000 -0.00189 -0.00189 2.04554 R9 2.60828 0.00240 0.00000 0.00956 0.00919 2.61747 R10 2.04607 0.00020 0.00000 0.00028 0.00028 2.04635 R11 2.04671 0.00021 0.00000 0.00117 0.00117 2.04788 R12 3.99295 0.00020 0.00000 -0.02751 -0.02762 3.96532 R13 2.06006 0.00010 0.00000 -0.00280 -0.00280 2.05727 R14 2.60754 0.00102 0.00000 0.00074 0.00104 2.60858 R15 2.04990 0.00045 0.00000 0.00344 0.00344 2.05334 R16 2.04382 0.00014 0.00000 0.00179 0.00179 2.04561 A1 2.09833 -0.00018 0.00000 -0.00397 -0.00377 2.09456 A2 2.06366 0.00036 0.00000 0.00501 0.00515 2.06881 A3 2.10699 -0.00019 0.00000 -0.00080 -0.00117 2.10582 A4 2.12409 0.00004 0.00000 0.00419 0.00420 2.12829 A5 2.11054 -0.00001 0.00000 0.00511 0.00525 2.11580 A6 1.72920 0.00063 0.00000 0.02119 0.02045 1.74965 A7 1.98106 -0.00007 0.00000 -0.00520 -0.00537 1.97569 A8 1.54078 -0.00054 0.00000 -0.03543 -0.03543 1.50535 A9 1.78060 -0.00005 0.00000 0.00046 0.00084 1.78144 A10 1.55355 -0.00002 0.00000 0.00565 0.00636 1.55991 A11 1.58998 -0.00011 0.00000 -0.03562 -0.03454 1.55544 A12 1.91250 0.00012 0.00000 0.00959 0.00748 1.91997 A13 1.99056 0.00003 0.00000 0.00607 0.00592 1.99649 A14 2.11195 0.00001 0.00000 -0.00085 -0.00065 2.11130 A15 2.10577 -0.00004 0.00000 0.00295 0.00287 2.10864 A16 2.10710 -0.00004 0.00000 0.00514 0.00514 2.11224 A17 2.10773 0.00006 0.00000 -0.00723 -0.00705 2.10069 A18 1.92483 -0.00025 0.00000 -0.01157 -0.01362 1.91121 A19 1.99351 -0.00003 0.00000 -0.00256 -0.00261 1.99090 A20 1.57185 0.00014 0.00000 -0.01142 -0.01038 1.56147 A21 1.55874 0.00016 0.00000 0.03531 0.03606 1.59479 A22 2.06409 0.00021 0.00000 0.00269 0.00273 2.06682 A23 2.11187 -0.00051 0.00000 -0.01389 -0.01404 2.09783 A24 2.09296 0.00029 0.00000 0.01107 0.01113 2.10410 A25 1.74547 0.00064 0.00000 0.00592 0.00492 1.75039 A26 1.52432 -0.00032 0.00000 0.01454 0.01464 1.53896 A27 1.77840 0.00001 0.00000 -0.00292 -0.00234 1.77606 A28 2.12118 0.00034 0.00000 0.00590 0.00580 2.12698 A29 2.11037 -0.00030 0.00000 -0.00016 -0.00002 2.11034 A30 1.98436 -0.00017 0.00000 -0.01256 -0.01263 1.97173 D1 2.74303 0.00000 0.00000 0.00317 0.00329 2.74632 D2 0.01299 0.00013 0.00000 -0.00761 -0.00766 0.00533 D3 -1.90639 -0.00024 0.00000 -0.02490 -0.02529 -1.93167 D4 -0.58201 -0.00006 0.00000 0.00522 0.00513 -0.57688 D5 2.97114 0.00007 0.00000 -0.00556 -0.00581 2.96533 D6 1.05177 -0.00030 0.00000 -0.02286 -0.02344 1.02832 D7 0.00381 0.00001 0.00000 -0.00668 -0.00673 -0.00292 D8 2.96455 0.00000 0.00000 -0.00632 -0.00663 2.95793 D9 -2.95790 0.00012 0.00000 -0.00777 -0.00764 -2.96554 D10 0.00284 0.00012 0.00000 -0.00741 -0.00754 -0.00470 D11 -3.10457 0.00013 0.00000 0.08807 0.08831 -3.01627 D12 1.18826 0.00010 0.00000 0.08156 0.08191 1.27017 D13 -0.96253 0.00016 0.00000 0.09148 0.09187 -0.87066 D14 -0.97801 0.00012 0.00000 0.08768 0.08753 -0.89048 D15 -2.96836 0.00009 0.00000 0.08117 0.08113 -2.88722 D16 1.16403 0.00015 0.00000 0.09109 0.09110 1.25514 D17 1.00603 -0.00007 0.00000 0.07461 0.07457 1.08060 D18 -0.98432 -0.00010 0.00000 0.06809 0.06817 -0.91615 D19 -3.13511 -0.00004 0.00000 0.07801 0.07814 -3.05697 D20 -1.73211 -0.00011 0.00000 -0.08687 -0.08646 -1.81857 D21 1.83885 -0.00007 0.00000 -0.07358 -0.07370 1.76514 D22 0.06153 -0.00013 0.00000 -0.10678 -0.10644 -0.04491 D23 0.03228 -0.00005 0.00000 -0.07361 -0.07360 -0.04132 D24 -2.67995 -0.00001 0.00000 -0.06032 -0.06085 -2.74079 D25 1.82592 -0.00007 0.00000 -0.09352 -0.09359 1.73234 D26 2.74365 -0.00004 0.00000 -0.04985 -0.04930 2.69435 D27 0.03142 0.00000 0.00000 -0.03656 -0.03655 -0.00512 D28 -1.74589 -0.00006 0.00000 -0.06975 -0.06928 -1.81518 D29 0.85468 0.00031 0.00000 0.09871 0.09862 0.95331 D30 -1.26703 -0.00002 0.00000 0.08980 0.08968 -1.17735 D31 3.03238 0.00023 0.00000 0.09972 0.09962 3.13200 D32 3.00203 0.00026 0.00000 0.09649 0.09664 3.09867 D33 0.88032 -0.00006 0.00000 0.08758 0.08769 0.96801 D34 -1.10346 0.00018 0.00000 0.09751 0.09763 -1.00582 D35 -1.28763 0.00023 0.00000 0.09392 0.09392 -1.19371 D36 2.87385 -0.00010 0.00000 0.08501 0.08497 2.95881 D37 0.89007 0.00015 0.00000 0.09494 0.09491 0.98498 D38 -1.03265 0.00014 0.00000 -0.02140 -0.02094 -1.05359 D39 0.59110 0.00022 0.00000 0.00086 0.00094 0.59204 D40 -2.96064 -0.00020 0.00000 -0.02189 -0.02150 -2.98214 D41 1.92513 0.00013 0.00000 -0.02194 -0.02177 1.90336 D42 -2.73430 0.00021 0.00000 0.00031 0.00011 -2.73420 D43 -0.00286 -0.00021 0.00000 -0.02244 -0.02233 -0.02520 Item Value Threshold Converged? Maximum Force 0.002402 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.173537 0.001800 NO RMS Displacement 0.048125 0.001200 NO Predicted change in Energy=-1.979359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491938 1.169481 0.129880 2 1 0 -0.146284 0.714160 0.885777 3 6 0 1.338734 0.382348 -0.623727 4 1 0 1.709424 0.701867 -1.592432 5 1 0 1.381073 -0.689124 -0.483671 6 6 0 3.218840 1.005614 0.145612 7 1 0 3.712368 0.420051 -0.618607 8 1 0 3.006878 0.462526 1.057660 9 6 0 3.296237 2.388557 0.144942 10 1 0 3.883334 2.914302 -0.597715 11 1 0 3.140115 2.946333 1.060855 12 6 0 0.593763 2.581500 0.091757 13 1 0 0.027602 3.161607 0.818473 14 6 0 1.549152 3.187612 -0.699044 15 1 0 1.857618 2.765243 -1.651470 16 1 0 1.736454 4.251414 -0.628166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089047 0.000000 3 C 1.380060 2.143356 0.000000 4 H 2.160393 3.096017 1.085308 0.000000 5 H 2.149748 2.485439 1.081415 1.808873 0.000000 6 C 2.731867 3.457868 2.124887 2.321938 2.577892 7 H 3.390140 4.151971 2.373939 2.244892 2.585230 8 H 2.772270 3.167853 2.369851 2.960347 2.518976 9 C 3.057853 3.899152 2.906466 2.895058 3.679011 10 H 3.882700 4.824851 3.589771 3.257332 4.388507 11 H 3.322161 3.976639 3.557640 3.758248 4.323925 12 C 1.416200 2.159884 2.429644 2.759387 3.412910 13 H 2.158317 2.454540 3.394597 3.832924 4.284342 14 C 2.424391 3.391773 2.814152 2.646272 3.886349 15 H 2.754042 3.828862 2.646447 2.069532 3.677431 16 H 3.409071 4.283560 3.889456 3.678290 4.955410 6 7 8 9 10 6 C 0.000000 7 H 1.081890 0.000000 8 H 1.082452 1.819173 0.000000 9 C 1.385107 2.152019 2.150901 0.000000 10 H 2.153410 2.500191 3.085392 1.082880 0.000000 11 H 2.147150 3.087096 2.487380 1.083690 1.817760 12 C 3.062246 3.860334 3.353527 2.709875 3.377485 13 H 3.909610 4.812362 4.027199 3.425671 4.115023 14 C 2.874442 3.513597 3.554865 2.098358 2.352311 15 H 2.859847 3.163357 3.736668 2.332084 2.288262 16 H 3.651222 4.310878 4.337241 2.549678 2.529405 11 12 13 14 15 11 H 0.000000 12 C 2.748847 0.000000 13 H 3.129349 1.088658 0.000000 14 C 2.384664 1.380401 2.149104 0.000000 15 H 3.005711 2.161003 3.099464 1.086583 0.000000 16 H 2.554661 2.147706 2.490104 1.082488 1.808463 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 -1.309403 0.622040 -0.289625 2 1 0 -1.929435 1.095249 -1.049663 3 6 0 -0.476951 1.390315 0.498627 4 1 0 -0.128643 1.049402 1.468346 5 1 0 -0.428225 2.464310 0.381927 6 6 0 1.417680 0.776507 -0.242154 7 1 0 1.896094 1.344292 0.544755 8 1 0 1.227507 1.339197 -1.147095 9 6 0 1.490761 -0.606416 -0.268651 10 1 0 2.059754 -1.149577 0.475562 11 1 0 1.353091 -1.144464 -1.199208 12 6 0 -1.212814 -0.790820 -0.278758 13 1 0 -1.764650 -1.353671 -1.029659 14 6 0 -0.276926 -1.416638 0.519973 15 1 0 0.011827 -1.015268 1.487540 16 1 0 -0.091406 -2.479395 0.431031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040706 3.8598890 2.4544005 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 144.0269776570 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999613 0.002278 -0.001202 -0.027692 Ang= 3.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112961950159 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.001234869 0.003604627 -0.000494116 2 1 -0.000211248 0.000414655 0.000117804 3 6 0.000269978 0.000965209 0.000261852 4 1 -0.000612356 0.000122518 -0.000328205 5 1 -0.000370256 -0.000033022 0.000226491 6 6 -0.000877080 0.002825385 -0.000145786 7 1 0.000701385 0.000059227 0.000196520 8 1 0.000256935 0.000169088 0.000279954 9 6 -0.000680361 -0.003013209 -0.000154080 10 1 0.000132714 -0.000355082 -0.000103790 11 1 -0.000025784 0.000014012 -0.000075340 12 6 0.000163191 -0.005930018 -0.000295531 13 1 0.000081258 0.000049427 -0.000147631 14 6 0.000334798 0.001302081 0.000023961 15 1 -0.000242806 -0.000249084 0.000396904 16 1 -0.000155237 0.000054186 0.000240994 ------------------------------------------------------------------- Cartesian Forces: Max 0.005930018 RMS 0.001236950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004850605 RMS 0.000679390 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 10 15 22 23 24 25 26 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 --- -0.11946 0.00055 0.00661 0.00779 0.00882 Eigenvalues --- 0.01386 0.01414 0.02322 0.02478 0.02701 Eigenvalues --- 0.02735 0.03038 0.03165 0.03516 0.03795 Eigenvalues --- 0.04456 0.04727 0.05081 0.05347 0.05856 Eigenvalues --- 0.06335 0.06439 0.07554 0.07999 0.09450 Eigenvalues --- 0.10573 0.11265 0.11579 0.23758 0.23822 Eigenvalues --- 0.23939 0.24119 0.24346 0.24813 0.25380 Eigenvalues --- 0.25830 0.26019 0.26220 0.37585 0.50654 Eigenvalues --- 0.53421 0.56036 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 -0.63721 -0.59615 -0.16321 0.15570 -0.13992 R2 D24 R14 D39 D42 1 0.13119 0.12953 0.11655 0.11470 0.10015 RFO step: Lambda0=3.420326535D-06 Lambda=-2.26989390D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00961399 RMS(Int)= 0.00009015 Iteration 2 RMS(Cart)= 0.00008596 RMS(Int)= 0.00004209 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 0.00003 0.00000 0.00205 0.00205 2.06005 R2 2.60793 -0.00109 0.00000 -0.00355 -0.00356 2.60438 R3 2.67623 -0.00485 0.00000 -0.01701 -0.01698 2.65925 R4 2.05094 0.00012 0.00000 0.00067 0.00067 2.05161 R5 2.04358 0.00005 0.00000 0.00154 0.00154 2.04512 R6 4.01545 0.00000 0.00000 -0.00688 -0.00694 4.00852 R7 2.04448 0.00015 0.00000 0.00248 0.00248 2.04696 R8 2.04554 0.00010 0.00000 0.00179 0.00179 2.04733 R9 2.61747 -0.00329 0.00000 -0.00936 -0.00939 2.60808 R10 2.04635 -0.00003 0.00000 0.00008 0.00008 2.04643 R11 2.04788 -0.00005 0.00000 0.00000 0.00000 2.04788 R12 3.96532 -0.00046 0.00000 0.02603 0.02606 3.99138 R13 2.05727 -0.00011 0.00000 0.00274 0.00274 2.06001 R14 2.60858 -0.00020 0.00000 -0.00142 -0.00138 2.60720 R15 2.05334 -0.00032 0.00000 -0.00220 -0.00220 2.05115 R16 2.04561 0.00004 0.00000 -0.00129 -0.00129 2.04432 A1 2.09456 0.00042 0.00000 0.00088 0.00088 2.09545 A2 2.06881 -0.00055 0.00000 -0.00372 -0.00374 2.06506 A3 2.10582 0.00015 0.00000 0.00420 0.00419 2.11001 A4 2.12829 -0.00015 0.00000 -0.00198 -0.00203 2.12626 A5 2.11580 -0.00015 0.00000 -0.00550 -0.00551 2.11029 A6 1.74965 -0.00037 0.00000 -0.00463 -0.00457 1.74508 A7 1.97569 0.00016 0.00000 0.00254 0.00248 1.97817 A8 1.50535 0.00068 0.00000 0.01876 0.01872 1.52407 A9 1.78144 0.00015 0.00000 0.00076 0.00074 1.78217 A10 1.55991 0.00052 0.00000 0.01084 0.01084 1.57076 A11 1.55544 0.00021 0.00000 0.00865 0.00872 1.56416 A12 1.91997 -0.00028 0.00000 -0.00169 -0.00176 1.91822 A13 1.99649 0.00010 0.00000 -0.00357 -0.00367 1.99281 A14 2.11130 -0.00011 0.00000 -0.00262 -0.00263 2.10866 A15 2.10864 -0.00015 0.00000 -0.00067 -0.00072 2.10792 A16 2.11224 -0.00007 0.00000 0.00012 0.00011 2.11235 A17 2.10069 -0.00011 0.00000 0.00366 0.00367 2.10436 A18 1.91121 0.00025 0.00000 0.00776 0.00778 1.91899 A19 1.99090 0.00012 0.00000 0.00100 0.00093 1.99183 A20 1.56147 0.00004 0.00000 -0.00335 -0.00332 1.55815 A21 1.59479 -0.00016 0.00000 -0.01680 -0.01683 1.57796 A22 2.06682 -0.00021 0.00000 0.00235 0.00232 2.06913 A23 2.09783 0.00072 0.00000 0.01289 0.01293 2.11076 A24 2.10410 -0.00049 0.00000 -0.01332 -0.01339 2.09071 A25 1.75039 -0.00068 0.00000 -0.01255 -0.01260 1.73779 A26 1.53896 0.00028 0.00000 -0.00366 -0.00365 1.53531 A27 1.77606 0.00027 0.00000 0.00167 0.00162 1.77769 A28 2.12698 -0.00042 0.00000 -0.00465 -0.00472 2.12226 A29 2.11034 0.00029 0.00000 0.00202 0.00199 2.11234 A30 1.97173 0.00019 0.00000 0.00885 0.00884 1.98056 D1 2.74632 -0.00032 0.00000 -0.01667 -0.01670 2.72961 D2 0.00533 0.00009 0.00000 -0.00227 -0.00229 0.00305 D3 -1.93167 0.00023 0.00000 0.00245 0.00238 -1.92930 D4 -0.57688 -0.00021 0.00000 -0.00831 -0.00830 -0.58517 D5 2.96533 0.00020 0.00000 0.00609 0.00612 2.97144 D6 1.02832 0.00034 0.00000 0.01081 0.01078 1.03910 D7 -0.00292 0.00003 0.00000 -0.00936 -0.00946 -0.01237 D8 2.95793 0.00009 0.00000 0.00112 0.00110 2.95903 D9 -2.96554 -0.00017 0.00000 -0.01806 -0.01817 -2.98372 D10 -0.00470 -0.00011 0.00000 -0.00758 -0.00762 -0.01232 D11 -3.01627 -0.00007 0.00000 -0.00311 -0.00305 -3.01932 D12 1.27017 -0.00015 0.00000 0.00086 0.00087 1.27104 D13 -0.87066 -0.00003 0.00000 -0.00171 -0.00166 -0.87232 D14 -0.89048 -0.00012 0.00000 -0.00205 -0.00204 -0.89252 D15 -2.88722 -0.00020 0.00000 0.00192 0.00189 -2.88534 D16 1.25514 -0.00007 0.00000 -0.00065 -0.00065 1.25449 D17 1.08060 0.00019 0.00000 0.00440 0.00443 1.08503 D18 -0.91615 0.00010 0.00000 0.00836 0.00836 -0.90779 D19 -3.05697 0.00023 0.00000 0.00580 0.00582 -3.05115 D20 -1.81857 -0.00025 0.00000 0.00308 0.00312 -1.81545 D21 1.76514 -0.00014 0.00000 -0.00980 -0.00977 1.75538 D22 -0.04491 -0.00006 0.00000 0.00424 0.00432 -0.04059 D23 -0.04132 0.00018 0.00000 0.01436 0.01434 -0.02698 D24 -2.74079 0.00028 0.00000 0.00147 0.00146 -2.73934 D25 1.73234 0.00036 0.00000 0.01552 0.01554 1.74788 D26 2.69435 -0.00026 0.00000 -0.00637 -0.00636 2.68799 D27 -0.00512 -0.00015 0.00000 -0.01926 -0.01924 -0.02437 D28 -1.81518 -0.00007 0.00000 -0.00521 -0.00516 -1.82034 D29 0.95331 -0.00040 0.00000 -0.01446 -0.01444 0.93887 D30 -1.17735 0.00002 0.00000 -0.00805 -0.00809 -1.18544 D31 3.13200 -0.00025 0.00000 -0.01642 -0.01644 3.11556 D32 3.09867 -0.00041 0.00000 -0.01403 -0.01402 3.08465 D33 0.96801 0.00001 0.00000 -0.00762 -0.00766 0.96035 D34 -1.00582 -0.00025 0.00000 -0.01599 -0.01601 -1.02184 D35 -1.19371 -0.00028 0.00000 -0.01310 -0.01304 -1.20676 D36 2.95881 0.00014 0.00000 -0.00670 -0.00669 2.95212 D37 0.98498 -0.00013 0.00000 -0.01507 -0.01504 0.96994 D38 -1.05359 -0.00004 0.00000 0.01420 0.01412 -1.03947 D39 0.59204 -0.00024 0.00000 0.00075 0.00077 0.59281 D40 -2.98214 -0.00002 0.00000 0.02017 0.02017 -2.96197 D41 1.90336 0.00006 0.00000 0.02662 0.02649 1.92985 D42 -2.73420 -0.00014 0.00000 0.01317 0.01314 -2.72106 D43 -0.02520 0.00008 0.00000 0.03258 0.03254 0.00735 Item Value Threshold Converged? Maximum Force 0.004851 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.031914 0.001800 NO RMS Displacement 0.009624 0.001200 NO Predicted change in Energy=-1.128814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501825 1.172790 0.130352 2 1 0 -0.136758 0.720940 0.889582 3 6 0 1.342237 0.382916 -0.624090 4 1 0 1.697949 0.695566 -1.601016 5 1 0 1.378461 -0.688710 -0.477352 6 6 0 3.219019 1.001405 0.147093 7 1 0 3.723727 0.415254 -0.611210 8 1 0 3.013175 0.459865 1.062580 9 6 0 3.297271 2.379320 0.144074 10 1 0 3.883989 2.903479 -0.600065 11 1 0 3.131450 2.942792 1.054782 12 6 0 0.597005 2.576113 0.087075 13 1 0 0.020853 3.159816 0.805183 14 6 0 1.543322 3.198903 -0.700391 15 1 0 1.853753 2.782131 -1.653320 16 1 0 1.729968 4.260911 -0.613155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090132 0.000000 3 C 1.378178 2.143103 0.000000 4 H 2.157797 3.093521 1.085663 0.000000 5 H 2.145454 2.480224 1.082232 1.811330 0.000000 6 C 2.722644 3.448360 2.121217 2.337323 2.575670 7 H 3.391817 4.153211 2.381744 2.272019 2.595559 8 H 2.772037 3.165465 2.375460 2.979953 2.522480 9 C 3.044737 3.885687 2.897907 2.904858 3.671623 10 H 3.868828 4.811334 3.579710 3.264285 4.381388 11 H 3.301879 3.955389 3.545823 3.762740 4.313724 12 C 1.407214 2.150371 2.423065 2.756481 3.404163 13 H 2.152907 2.445421 3.391173 3.830793 4.277751 14 C 2.424868 3.389836 2.824188 2.664907 3.897494 15 H 2.756659 3.831056 2.660300 2.093027 3.695340 16 H 3.405529 4.274843 3.897345 3.699808 4.963945 6 7 8 9 10 6 C 0.000000 7 H 1.083203 0.000000 8 H 1.083400 1.818915 0.000000 9 C 1.380138 2.147062 2.146782 0.000000 10 H 2.149027 2.493406 3.081227 1.082924 0.000000 11 H 2.144889 3.084603 2.485755 1.083691 1.818345 12 C 3.059128 3.864363 3.356783 2.708028 3.373958 13 H 3.914088 4.821833 4.038562 3.432369 4.118768 14 C 2.890533 3.537063 3.573635 2.112149 2.361369 15 H 2.876877 3.191379 3.756766 2.340220 2.290400 16 H 3.663281 4.331762 4.347719 2.563244 2.546095 11 12 13 14 15 11 H 0.000000 12 C 2.737575 0.000000 13 H 3.128132 1.090110 0.000000 14 C 2.380835 1.379669 2.141540 0.000000 15 H 2.998689 2.156579 3.089725 1.085421 0.000000 16 H 2.546292 2.147666 2.478945 1.081808 1.812196 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 -1.257762 0.701348 -0.291568 2 1 0 -1.844858 1.212148 -1.054974 3 6 0 -0.385801 1.415539 0.501521 4 1 0 -0.077075 1.057928 1.479001 5 1 0 -0.273900 2.485234 0.381289 6 6 0 1.464340 0.688528 -0.238748 7 1 0 1.987679 1.222180 0.545254 8 1 0 1.318897 1.262929 -1.145757 9 6 0 1.449723 -0.691249 -0.266698 10 1 0 1.980616 -1.270327 0.478652 11 1 0 1.269826 -1.221868 -1.194312 12 6 0 -1.258235 -0.705814 -0.279481 13 1 0 -1.853699 -1.233073 -1.024974 14 6 0 -0.376413 -1.408599 0.515484 15 1 0 -0.063222 -1.035044 1.485281 16 1 0 -0.259375 -2.478620 0.407475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988640 3.8685951 2.4553637 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 144.0553144622 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 -0.001568 0.001114 0.032007 Ang= -3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112927144339 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 -0.001760120 -0.002473414 0.000546565 2 1 0.000134603 -0.000045769 0.000233437 3 6 0.001134376 -0.001115680 -0.000994645 4 1 0.000251300 0.000096963 0.000291135 5 1 0.000177167 0.000110187 -0.000057119 6 6 0.000095987 -0.001531209 -0.000091006 7 1 -0.000185970 -0.000039968 0.000168872 8 1 -0.000348399 0.000063962 -0.000162746 9 6 0.000275072 0.001584279 -0.000039673 10 1 -0.000121630 -0.000068561 -0.000173251 11 1 0.000238553 0.000035767 0.000045774 12 6 -0.000914128 0.003947876 0.000107829 13 1 0.000218659 -0.000330506 0.000600264 14 6 0.000564030 -0.000348782 -0.000336970 15 1 0.000518449 0.000011639 0.000053609 16 1 -0.000277950 0.000103218 -0.000192076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003947876 RMS 0.000871902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003312930 RMS 0.000478837 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 15 22 23 24 25 26 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11927 -0.00238 0.00243 0.00710 0.00909 Eigenvalues --- 0.01371 0.01619 0.02347 0.02492 0.02702 Eigenvalues --- 0.02736 0.03050 0.03172 0.03520 0.03788 Eigenvalues --- 0.04466 0.04721 0.05082 0.05392 0.06007 Eigenvalues --- 0.06362 0.06423 0.07532 0.08400 0.09515 Eigenvalues --- 0.10918 0.11267 0.11707 0.23759 0.23823 Eigenvalues --- 0.23940 0.24124 0.24351 0.24824 0.25424 Eigenvalues --- 0.25840 0.26020 0.26227 0.38085 0.51790 Eigenvalues --- 0.53533 0.56685 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 -0.63297 -0.59942 -0.16721 0.15478 -0.14064 D24 R2 R14 D39 D42 1 0.12976 0.12923 0.11626 0.11512 0.09912 RFO step: Lambda0=1.322726275D-08 Lambda=-2.40739214D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.05199695 RMS(Int)= 0.00153221 Iteration 2 RMS(Cart)= 0.00158381 RMS(Int)= 0.00067226 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00067226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 0.00010 0.00000 -0.00245 -0.00245 2.05760 R2 2.60438 0.00169 0.00000 0.02052 0.02100 2.62538 R3 2.65925 0.00331 0.00000 0.03160 0.03204 2.69129 R4 2.05161 -0.00015 0.00000 -0.00240 -0.00240 2.04920 R5 2.04512 -0.00011 0.00000 0.00371 0.00371 2.04883 R6 4.00852 -0.00027 0.00000 -0.18346 -0.18375 3.82477 R7 2.04696 -0.00018 0.00000 0.00455 0.00455 2.05151 R8 2.04733 -0.00010 0.00000 0.00275 0.00275 2.05008 R9 2.60808 0.00164 0.00000 0.00878 0.00833 2.61641 R10 2.04643 0.00002 0.00000 -0.00440 -0.00440 2.04203 R11 2.04788 0.00002 0.00000 -0.00778 -0.00778 2.04010 R12 3.99138 0.00018 0.00000 0.17651 0.17648 4.16786 R13 2.06001 0.00010 0.00000 0.00074 0.00074 2.06075 R14 2.60720 0.00094 0.00000 -0.00858 -0.00859 2.59860 R15 2.05115 0.00010 0.00000 -0.00663 -0.00663 2.04451 R16 2.04432 0.00004 0.00000 -0.00285 -0.00285 2.04147 A1 2.09545 0.00007 0.00000 0.01121 0.01090 2.10634 A2 2.06506 0.00011 0.00000 -0.00987 -0.01033 2.05473 A3 2.11001 -0.00023 0.00000 -0.00184 -0.00106 2.10895 A4 2.12626 0.00012 0.00000 0.00142 -0.00058 2.12568 A5 2.11029 -0.00003 0.00000 -0.02715 -0.02732 2.08297 A6 1.74508 0.00015 0.00000 0.03701 0.03726 1.78234 A7 1.97817 0.00001 0.00000 0.00452 0.00476 1.98293 A8 1.52407 -0.00037 0.00000 0.05104 0.05033 1.57440 A9 1.78217 -0.00004 0.00000 -0.03162 -0.03114 1.75104 A10 1.57076 -0.00032 0.00000 0.01769 0.01870 1.58946 A11 1.56416 -0.00021 0.00000 0.04173 0.04199 1.60615 A12 1.91822 0.00038 0.00000 0.02102 0.01952 1.93774 A13 1.99281 -0.00002 0.00000 -0.02130 -0.02269 1.97012 A14 2.10866 -0.00001 0.00000 -0.01444 -0.01529 2.09337 A15 2.10792 0.00007 0.00000 0.00198 0.00064 2.10857 A16 2.11235 -0.00013 0.00000 -0.00652 -0.00745 2.10490 A17 2.10436 0.00010 0.00000 0.02062 0.01928 2.12364 A18 1.91899 0.00000 0.00000 -0.00802 -0.00916 1.90983 A19 1.99183 0.00002 0.00000 0.02224 0.02025 2.01207 A20 1.55815 0.00003 0.00000 -0.02973 -0.02937 1.52879 A21 1.57796 0.00000 0.00000 -0.04987 -0.04885 1.52912 A22 2.06913 -0.00014 0.00000 -0.01679 -0.01709 2.05204 A23 2.11076 -0.00052 0.00000 0.00636 0.00640 2.11716 A24 2.09071 0.00061 0.00000 0.01588 0.01552 2.10623 A25 1.73779 0.00039 0.00000 -0.00668 -0.00696 1.73083 A26 1.53531 -0.00044 0.00000 -0.08211 -0.08142 1.45388 A27 1.77769 0.00009 0.00000 -0.00246 -0.00236 1.77532 A28 2.12226 0.00028 0.00000 0.01805 0.01582 2.13808 A29 2.11234 -0.00025 0.00000 -0.00479 -0.00540 2.10694 A30 1.98056 -0.00004 0.00000 0.02222 0.02056 2.00112 D1 2.72961 0.00029 0.00000 -0.04552 -0.04565 2.68396 D2 0.00305 0.00001 0.00000 0.01493 0.01466 0.01771 D3 -1.92930 -0.00003 0.00000 0.03914 0.03876 -1.89054 D4 -0.58517 0.00002 0.00000 -0.04989 -0.04998 -0.63515 D5 2.97144 -0.00026 0.00000 0.01056 0.01034 2.98178 D6 1.03910 -0.00031 0.00000 0.03478 0.03443 1.07353 D7 -0.01237 0.00001 0.00000 -0.04261 -0.04272 -0.05510 D8 2.95903 -0.00020 0.00000 -0.00458 -0.00521 2.95382 D9 -2.98372 0.00028 0.00000 -0.04035 -0.04055 -3.02427 D10 -0.01232 0.00007 0.00000 -0.00232 -0.00304 -0.01536 D11 -3.01932 -0.00009 0.00000 -0.03992 -0.04060 -3.05992 D12 1.27104 -0.00007 0.00000 -0.01837 -0.01895 1.25209 D13 -0.87232 -0.00015 0.00000 -0.04306 -0.04402 -0.91634 D14 -0.89252 -0.00003 0.00000 -0.02737 -0.02660 -0.91912 D15 -2.88534 -0.00001 0.00000 -0.00581 -0.00496 -2.89029 D16 1.25449 -0.00009 0.00000 -0.03051 -0.03002 1.22446 D17 1.08503 -0.00010 0.00000 -0.01315 -0.01329 1.07174 D18 -0.90779 -0.00009 0.00000 0.00840 0.00836 -0.89943 D19 -3.05115 -0.00016 0.00000 -0.01630 -0.01671 -3.06786 D20 -1.81545 0.00018 0.00000 0.10740 0.10761 -1.70784 D21 1.75538 0.00020 0.00000 0.00269 0.00231 1.75768 D22 -0.04059 0.00015 0.00000 0.06096 0.06103 0.02044 D23 -0.02698 0.00003 0.00000 0.13710 0.13689 0.10991 D24 -2.73934 0.00005 0.00000 0.03239 0.03158 -2.70776 D25 1.74788 0.00000 0.00000 0.09066 0.09031 1.83819 D26 2.68799 0.00015 0.00000 0.03920 0.03973 2.72771 D27 -0.02437 0.00017 0.00000 -0.06551 -0.06558 -0.08995 D28 -1.82034 0.00012 0.00000 -0.00724 -0.00685 -1.82719 D29 0.93887 0.00021 0.00000 -0.07302 -0.07262 0.86624 D30 -1.18544 -0.00002 0.00000 -0.07647 -0.07663 -1.26207 D31 3.11556 0.00012 0.00000 -0.08154 -0.08180 3.03376 D32 3.08465 0.00009 0.00000 -0.09448 -0.09437 2.99028 D33 0.96035 -0.00014 0.00000 -0.09793 -0.09838 0.86197 D34 -1.02184 -0.00001 0.00000 -0.10300 -0.10355 -1.12539 D35 -1.20676 0.00011 0.00000 -0.07177 -0.07130 -1.27806 D36 2.95212 -0.00012 0.00000 -0.07522 -0.07531 2.87681 D37 0.96994 0.00001 0.00000 -0.08030 -0.08048 0.88945 D38 -1.03947 0.00019 0.00000 0.07476 0.07457 -0.96490 D39 0.59281 -0.00004 0.00000 -0.02357 -0.02418 0.56863 D40 -2.96197 -0.00010 0.00000 0.08441 0.08443 -2.87754 D41 1.92985 -0.00010 0.00000 0.11010 0.11008 2.03992 D42 -2.72106 -0.00033 0.00000 0.01176 0.01133 -2.70973 D43 0.00735 -0.00039 0.00000 0.11975 0.11994 0.12728 Item Value Threshold Converged? Maximum Force 0.003313 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.184562 0.001800 NO RMS Displacement 0.052034 0.001200 NO Predicted change in Energy=-4.742342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514511 1.177240 0.130078 2 1 0 -0.121213 0.720914 0.887166 3 6 0 1.399603 0.405003 -0.611803 4 1 0 1.723361 0.700993 -1.603507 5 1 0 1.441929 -0.665051 -0.442476 6 6 0 3.190607 0.963648 0.147616 7 1 0 3.713409 0.354535 -0.583282 8 1 0 3.003319 0.438173 1.078054 9 6 0 3.331175 2.340881 0.126822 10 1 0 3.875027 2.826347 -0.670821 11 1 0 3.178921 2.939692 1.012108 12 6 0 0.564854 2.599513 0.076643 13 1 0 -0.076813 3.153446 0.762659 14 6 0 1.498186 3.252990 -0.693304 15 1 0 1.867006 2.849519 -1.626959 16 1 0 1.693365 4.305648 -0.548871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088834 0.000000 3 C 1.389289 2.158608 0.000000 4 H 2.166436 3.099403 1.084392 0.000000 5 H 2.140551 2.476340 1.084196 1.814738 0.000000 6 C 2.684664 3.402059 2.023981 2.299616 2.461452 7 H 3.379152 4.123199 2.314532 2.263003 2.493793 8 H 2.763882 3.143100 2.329940 2.982974 2.442755 9 C 3.047568 3.888624 2.832695 2.875472 3.595689 10 H 3.828063 4.778086 3.463252 3.164917 4.261686 11 H 3.314106 3.978627 3.496814 3.737897 4.257597 12 C 1.424167 2.157955 2.446760 2.787368 3.419960 13 H 2.157594 2.436121 3.409235 3.854075 4.282505 14 C 2.440146 3.395842 2.850857 2.718798 3.926465 15 H 2.777218 3.847700 2.687873 2.153450 3.733081 16 H 3.411394 4.266757 3.912197 3.755888 4.978191 6 7 8 9 10 6 C 0.000000 7 H 1.085611 0.000000 8 H 1.084857 1.808662 0.000000 9 C 1.384544 2.143810 2.152354 0.000000 10 H 2.146606 2.478636 3.085743 1.080596 0.000000 11 H 2.156904 3.084474 2.508542 1.079577 1.824736 12 C 3.094459 3.922859 3.408859 2.778838 3.401088 13 H 3.981147 4.900126 4.118178 3.560749 4.216503 14 C 2.968590 3.649707 3.650524 2.205538 2.414934 15 H 2.908186 3.274661 3.797747 2.340566 2.224159 16 H 3.727706 4.437686 4.395477 2.645617 2.638722 11 12 13 14 15 11 H 0.000000 12 C 2.797171 0.000000 13 H 3.272265 1.090503 0.000000 14 C 2.414841 1.375121 2.147174 0.000000 15 H 2.948546 2.158787 3.095332 1.081910 0.000000 16 H 2.551346 2.139089 2.486204 1.080298 1.820093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892779 1.119230 -0.272381 2 1 0 -1.242255 1.827956 -1.021470 3 6 0 0.217145 1.406615 0.512221 4 1 0 0.348724 0.971908 1.496916 5 1 0 0.727012 2.354872 0.384448 6 6 0 1.607781 0.142733 -0.239597 7 1 0 2.321070 0.442013 0.522111 8 1 0 1.697119 0.722483 -1.152189 9 6 0 1.133043 -1.157544 -0.269045 10 1 0 1.385934 -1.853448 0.518008 11 1 0 0.762272 -1.605206 -1.178778 12 6 0 -1.469309 -0.183024 -0.272352 13 1 0 -2.266829 -0.381994 -0.988989 14 6 0 -0.938526 -1.199371 0.486768 15 1 0 -0.459639 -1.023273 1.440805 16 1 0 -1.217529 -2.227148 0.305454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4123468 3.8154329 2.4221757 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 143.7807648340 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981716 -0.008770 -0.001487 0.190146 Ang= -21.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.114025728741 A.U. after 16 cycles NFock= 15 Conv=0.17D-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 0.002793799 0.010392213 -0.005332870 2 1 0.001011800 -0.000386347 -0.000621026 3 6 -0.004945223 0.002694681 0.005860115 4 1 -0.000484611 0.000965405 -0.000631127 5 1 -0.000576516 -0.000784416 -0.001479999 6 6 0.002820045 0.001820849 0.001200012 7 1 0.000488986 0.000140456 -0.000634537 8 1 -0.000199688 0.001227090 0.001196692 9 6 -0.003624275 -0.002317417 -0.001977931 10 1 0.000750450 0.000823953 0.000866236 11 1 0.000308516 -0.000185892 0.000290456 12 6 -0.002085829 -0.012730778 -0.000765611 13 1 0.002336951 0.000062272 0.001214936 14 6 0.002324582 -0.002681259 0.003433272 15 1 -0.000069049 0.000296444 -0.000458219 16 1 -0.000849939 0.000662745 -0.002160397 ------------------------------------------------------------------- Cartesian Forces: Max 0.012730778 RMS 0.003102408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012611828 RMS 0.001700660 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 22 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11909 0.00143 0.00568 0.00808 0.00926 Eigenvalues --- 0.01429 0.01607 0.02356 0.02498 0.02705 Eigenvalues --- 0.02761 0.03081 0.03171 0.03585 0.03800 Eigenvalues --- 0.04465 0.04852 0.05050 0.05305 0.06100 Eigenvalues --- 0.06358 0.06519 0.07381 0.08423 0.09493 Eigenvalues --- 0.10889 0.11256 0.11668 0.23759 0.23824 Eigenvalues --- 0.23942 0.24123 0.24358 0.24826 0.25435 Eigenvalues --- 0.25858 0.26018 0.26234 0.38689 0.52494 Eigenvalues --- 0.53742 0.56987 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 0.64061 0.59236 0.16398 -0.15559 0.13932 D24 R2 R14 D39 D42 1 -0.13040 -0.12882 -0.11778 -0.11551 -0.10086 RFO step: Lambda0=7.650815102D-06 Lambda=-2.01526180D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03802893 RMS(Int)= 0.00090088 Iteration 2 RMS(Cart)= 0.00086135 RMS(Int)= 0.00038553 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00038553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 -0.00086 0.00000 0.00170 0.00170 2.05930 R2 2.62538 -0.00617 0.00000 -0.01639 -0.01607 2.60930 R3 2.69129 -0.01261 0.00000 -0.02578 -0.02552 2.66577 R4 2.04920 0.00070 0.00000 0.00304 0.00304 2.05224 R5 2.04883 0.00052 0.00000 -0.00286 -0.00286 2.04597 R6 3.82477 0.00235 0.00000 0.13703 0.13674 3.96151 R7 2.05151 0.00058 0.00000 -0.00355 -0.00355 2.04796 R8 2.05008 0.00047 0.00000 -0.00162 -0.00162 2.04846 R9 2.61641 -0.00354 0.00000 -0.00485 -0.00510 2.61131 R10 2.04203 0.00011 0.00000 0.00310 0.00310 2.04513 R11 2.04010 0.00009 0.00000 0.00557 0.00557 2.04567 R12 4.16786 -0.00226 0.00000 -0.13043 -0.13032 4.03754 R13 2.06075 -0.00058 0.00000 -0.00108 -0.00108 2.05968 R14 2.59860 -0.00077 0.00000 0.00752 0.00746 2.60607 R15 2.04451 0.00026 0.00000 0.00564 0.00564 2.05016 R16 2.04147 0.00020 0.00000 0.00232 0.00232 2.04379 A1 2.10634 -0.00155 0.00000 -0.01118 -0.01125 2.09509 A2 2.05473 0.00041 0.00000 0.01122 0.01104 2.06577 A3 2.10895 0.00115 0.00000 -0.00115 -0.00089 2.10807 A4 2.12568 -0.00066 0.00000 -0.00109 -0.00229 2.12338 A5 2.08297 0.00022 0.00000 0.02395 0.02396 2.10693 A6 1.78234 0.00040 0.00000 -0.03069 -0.03049 1.75185 A7 1.98293 -0.00005 0.00000 -0.00564 -0.00545 1.97749 A8 1.57440 0.00040 0.00000 -0.03521 -0.03565 1.53875 A9 1.75104 0.00022 0.00000 0.02695 0.02715 1.77819 A10 1.58946 0.00111 0.00000 -0.01943 -0.01889 1.57057 A11 1.60615 0.00093 0.00000 -0.01955 -0.01956 1.58658 A12 1.93774 -0.00173 0.00000 -0.01785 -0.01849 1.91925 A13 1.97012 0.00063 0.00000 0.01990 0.01926 1.98938 A14 2.09337 -0.00016 0.00000 0.01335 0.01281 2.10618 A15 2.10857 -0.00047 0.00000 -0.00372 -0.00438 2.10418 A16 2.10490 0.00069 0.00000 0.00627 0.00579 2.11069 A17 2.12364 -0.00048 0.00000 -0.01261 -0.01341 2.11023 A18 1.90983 -0.00070 0.00000 0.00815 0.00792 1.91775 A19 2.01207 -0.00030 0.00000 -0.01398 -0.01503 1.99704 A20 1.52879 0.00025 0.00000 0.02710 0.02699 1.55577 A21 1.52912 0.00074 0.00000 0.02843 0.02884 1.55796 A22 2.05204 0.00050 0.00000 0.01384 0.01373 2.06577 A23 2.11716 0.00039 0.00000 -0.00754 -0.00786 2.10930 A24 2.10623 -0.00090 0.00000 -0.01060 -0.01078 2.09545 A25 1.73083 -0.00011 0.00000 0.01020 0.01014 1.74097 A26 1.45388 0.00119 0.00000 0.05699 0.05740 1.51128 A27 1.77532 0.00004 0.00000 0.00478 0.00453 1.77985 A28 2.13808 -0.00022 0.00000 -0.00779 -0.00932 2.12876 A29 2.10694 0.00049 0.00000 0.00528 0.00496 2.11190 A30 2.00112 -0.00061 0.00000 -0.01873 -0.01977 1.98136 D1 2.68396 -0.00017 0.00000 0.04384 0.04363 2.72759 D2 0.01771 0.00101 0.00000 0.00315 0.00297 0.02068 D3 -1.89054 0.00038 0.00000 -0.01939 -0.01957 -1.91011 D4 -0.63515 -0.00004 0.00000 0.03757 0.03756 -0.59759 D5 2.98178 0.00115 0.00000 -0.00311 -0.00310 2.97868 D6 1.07353 0.00051 0.00000 -0.02565 -0.02564 1.04789 D7 -0.05510 0.00045 0.00000 0.04773 0.04758 -0.00752 D8 2.95382 0.00033 0.00000 0.01040 0.00999 2.96381 D9 -3.02427 0.00052 0.00000 0.05599 0.05574 -2.96854 D10 -0.01536 0.00040 0.00000 0.01866 0.01815 0.00279 D11 -3.05992 0.00032 0.00000 -0.00467 -0.00509 -3.06501 D12 1.25209 -0.00040 0.00000 -0.02301 -0.02335 1.22874 D13 -0.91634 0.00019 0.00000 -0.00387 -0.00421 -0.92055 D14 -0.91912 -0.00020 0.00000 -0.01921 -0.01883 -0.93795 D15 -2.89029 -0.00092 0.00000 -0.03755 -0.03708 -2.92738 D16 1.22446 -0.00033 0.00000 -0.01841 -0.01795 1.20651 D17 1.07174 -0.00015 0.00000 -0.02975 -0.02989 1.04185 D18 -0.89943 -0.00087 0.00000 -0.04809 -0.04815 -0.94758 D19 -3.06786 -0.00028 0.00000 -0.02895 -0.02901 -3.09687 D20 -1.70784 -0.00054 0.00000 -0.04570 -0.04568 -1.75353 D21 1.75768 -0.00015 0.00000 0.03190 0.03169 1.78937 D22 0.02044 -0.00038 0.00000 -0.00375 -0.00379 0.01665 D23 0.10991 -0.00041 0.00000 -0.07558 -0.07573 0.03418 D24 -2.70776 -0.00001 0.00000 0.00203 0.00165 -2.70611 D25 1.83819 -0.00024 0.00000 -0.03363 -0.03383 1.80436 D26 2.72771 -0.00022 0.00000 -0.00523 -0.00505 2.72266 D27 -0.08995 0.00017 0.00000 0.07238 0.07232 -0.01763 D28 -1.82719 -0.00006 0.00000 0.03672 0.03685 -1.79034 D29 0.86624 -0.00053 0.00000 0.02313 0.02309 0.88933 D30 -1.26207 -0.00045 0.00000 0.02475 0.02444 -1.23763 D31 3.03376 -0.00003 0.00000 0.03409 0.03375 3.06750 D32 2.99028 0.00019 0.00000 0.04177 0.04176 3.03204 D33 0.86197 0.00027 0.00000 0.04338 0.04312 0.90508 D34 -1.12539 0.00069 0.00000 0.05273 0.05242 -1.07297 D35 -1.27806 -0.00018 0.00000 0.02407 0.02426 -1.25380 D36 2.87681 -0.00010 0.00000 0.02568 0.02561 2.90242 D37 0.88945 0.00032 0.00000 0.03503 0.03492 0.92437 D38 -0.96490 -0.00154 0.00000 -0.06051 -0.06099 -1.02590 D39 0.56863 -0.00022 0.00000 0.01289 0.01238 0.58101 D40 -2.87754 -0.00170 0.00000 -0.07540 -0.07558 -2.95312 D41 2.03992 -0.00155 0.00000 -0.09715 -0.09737 1.94255 D42 -2.70973 -0.00023 0.00000 -0.02375 -0.02399 -2.73372 D43 0.12728 -0.00171 0.00000 -0.11204 -0.11196 0.01533 Item Value Threshold Converged? Maximum Force 0.012612 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.159906 0.001800 NO RMS Displacement 0.038092 0.001200 NO Predicted change in Energy=-1.129959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501921 1.169707 0.122159 2 1 0 -0.134555 0.705616 0.875175 3 6 0 1.360333 0.393506 -0.630972 4 1 0 1.714813 0.716816 -1.605247 5 1 0 1.397049 -0.680167 -0.496517 6 6 0 3.205645 0.991443 0.163977 7 1 0 3.719096 0.377772 -0.566948 8 1 0 2.989734 0.479968 1.095014 9 6 0 3.311262 2.368750 0.127076 10 1 0 3.881559 2.862374 -0.649021 11 1 0 3.164825 2.961790 1.020783 12 6 0 0.587294 2.577465 0.092233 13 1 0 0.007806 3.146851 0.818833 14 6 0 1.527354 3.212503 -0.691891 15 1 0 1.849820 2.806068 -1.644690 16 1 0 1.713288 4.273030 -0.589843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089732 0.000000 3 C 1.380784 2.144897 0.000000 4 H 2.158737 3.093991 1.086000 0.000000 5 H 2.146170 2.479465 1.082682 1.811578 0.000000 6 C 2.709917 3.427016 2.096342 2.329840 2.549814 7 H 3.384116 4.127691 2.359684 2.282579 2.552665 8 H 2.758877 3.140133 2.375175 2.995485 2.532890 9 C 3.054525 3.898631 2.877907 2.877234 3.653624 10 H 3.857693 4.806658 3.528770 3.195712 4.329624 11 H 3.333188 3.999679 3.546910 3.746795 4.323318 12 C 1.410662 2.153575 2.426993 2.759484 3.408005 13 H 2.153743 2.446032 3.392960 3.833420 4.278576 14 C 2.426356 3.391478 2.824597 2.664172 3.899747 15 H 2.759758 3.833976 2.662269 2.093981 3.698261 16 H 3.406607 4.276359 3.895764 3.698339 4.964159 6 7 8 9 10 6 C 0.000000 7 H 1.083732 0.000000 8 H 1.083999 1.817837 0.000000 9 C 1.381844 2.147555 2.146575 0.000000 10 H 2.149002 2.491260 3.084294 1.082234 0.000000 11 H 2.148965 3.083059 2.489098 1.082522 1.819846 12 C 3.062088 3.883472 3.343170 2.732175 3.388631 13 H 3.911624 4.833412 4.010043 3.463638 4.152288 14 C 2.912435 3.585393 3.577476 2.136574 2.380485 15 H 2.898690 3.248437 3.770428 2.337993 2.263292 16 H 3.682960 4.381418 4.342279 2.587233 2.587442 11 12 13 14 15 11 H 0.000000 12 C 2.766510 0.000000 13 H 3.168880 1.089933 0.000000 14 C 2.382733 1.379071 2.143741 0.000000 15 H 2.976279 2.159429 3.094851 1.084897 0.000000 16 H 2.533856 2.146632 2.482200 1.081528 1.811994 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 -1.178515 0.829820 -0.280768 2 1 0 -1.706680 1.411554 -1.035847 3 6 0 -0.222456 1.432582 0.512450 4 1 0 0.045539 1.032402 1.485810 5 1 0 -0.001472 2.487250 0.407375 6 6 0 1.516648 0.548614 -0.254863 7 1 0 2.106013 1.050132 0.503822 8 1 0 1.415738 1.109775 -1.176801 9 6 0 1.387356 -0.827165 -0.252008 10 1 0 1.844700 -1.427304 0.523813 11 1 0 1.167552 -1.366887 -1.164280 12 6 0 -1.332698 -0.572381 -0.286163 13 1 0 -1.979777 -1.019180 -1.040891 14 6 0 -0.535107 -1.374642 0.502547 15 1 0 -0.174963 -1.049898 1.473031 16 1 0 -0.528013 -2.448811 0.376801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994375 3.8574729 2.4492885 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 143.9928985510 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990172 0.006558 0.001202 -0.139698 Ang= 16.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112899651730 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 0.000018241 -0.000321193 -0.000030710 2 1 0.000010422 0.000089995 0.000014959 3 6 -0.000468119 -0.000228279 -0.000146916 4 1 0.000152089 0.000107236 0.000190809 5 1 0.000110249 0.000096433 -0.000055844 6 6 0.000876087 0.000336691 0.000252480 7 1 -0.000303791 0.000018576 -0.000077846 8 1 -0.000285566 0.000123429 -0.000117461 9 6 -0.000828384 -0.000175262 -0.000382353 10 1 0.000188461 0.000091496 0.000191674 11 1 0.000062428 -0.000066766 0.000068487 12 6 0.000108755 0.000570537 -0.000495438 13 1 0.000281836 -0.000128127 0.000311171 14 6 0.000270667 -0.000517587 0.000468746 15 1 0.000008150 -0.000059882 0.000088418 16 1 -0.000201525 0.000062703 -0.000280176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876087 RMS 0.000291651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430497 RMS 0.000116211 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 15 16 21 22 24 25 26 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11935 0.00139 0.00609 0.00776 0.00943 Eigenvalues --- 0.01395 0.01622 0.02371 0.02527 0.02700 Eigenvalues --- 0.02776 0.03097 0.03185 0.03608 0.03786 Eigenvalues --- 0.04471 0.04804 0.05076 0.05367 0.06124 Eigenvalues --- 0.06359 0.06551 0.07524 0.08541 0.09581 Eigenvalues --- 0.10942 0.11323 0.11720 0.23759 0.23823 Eigenvalues --- 0.23940 0.24126 0.24363 0.24829 0.25439 Eigenvalues --- 0.25863 0.26021 0.26237 0.38844 0.52771 Eigenvalues --- 0.54205 0.57134 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 0.63929 0.59306 0.16415 -0.15651 0.13980 D24 R2 R14 D39 D42 1 -0.12929 -0.12888 -0.11834 -0.11634 -0.10383 RFO step: Lambda0=1.813788603D-08 Lambda=-1.16612575D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01811145 RMS(Int)= 0.00019630 Iteration 2 RMS(Cart)= 0.00020267 RMS(Int)= 0.00009379 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 -0.00003 0.00000 -0.00047 -0.00047 2.05882 R2 2.60930 -0.00015 0.00000 -0.00118 -0.00111 2.60820 R3 2.66577 0.00014 0.00000 0.00425 0.00432 2.67008 R4 2.05224 -0.00009 0.00000 -0.00198 -0.00198 2.05026 R5 2.04597 -0.00010 0.00000 -0.00238 -0.00238 2.04359 R6 3.96151 0.00005 0.00000 0.04536 0.04532 4.00683 R7 2.04796 -0.00010 0.00000 -0.00299 -0.00299 2.04497 R8 2.04846 -0.00010 0.00000 -0.00216 -0.00216 2.04630 R9 2.61131 -0.00038 0.00000 0.00001 -0.00006 2.61125 R10 2.04513 0.00000 0.00000 0.00155 0.00155 2.04668 R11 2.04567 0.00001 0.00000 0.00227 0.00227 2.04794 R12 4.03754 -0.00037 0.00000 -0.05757 -0.05758 3.97996 R13 2.05968 -0.00001 0.00000 -0.00064 -0.00064 2.05903 R14 2.60607 -0.00043 0.00000 0.00148 0.00147 2.60754 R15 2.05016 -0.00005 0.00000 0.00161 0.00161 2.05177 R16 2.04379 0.00000 0.00000 0.00065 0.00065 2.04444 A1 2.09509 0.00012 0.00000 0.00769 0.00765 2.10274 A2 2.06577 -0.00004 0.00000 -0.00440 -0.00446 2.06131 A3 2.10807 -0.00008 0.00000 -0.00276 -0.00267 2.10540 A4 2.12338 0.00003 0.00000 0.00442 0.00417 2.12756 A5 2.10693 0.00007 0.00000 0.00414 0.00404 2.11097 A6 1.75185 -0.00017 0.00000 -0.01080 -0.01074 1.74111 A7 1.97749 0.00000 0.00000 0.00297 0.00286 1.98035 A8 1.53875 -0.00008 0.00000 -0.01799 -0.01802 1.52073 A9 1.77819 0.00003 0.00000 0.00073 0.00078 1.77897 A10 1.57057 -0.00015 0.00000 -0.00969 -0.00954 1.56104 A11 1.58658 -0.00016 0.00000 -0.02513 -0.02503 1.56156 A12 1.91925 0.00008 0.00000 0.00014 -0.00009 1.91916 A13 1.98938 0.00004 0.00000 0.00592 0.00558 1.99496 A14 2.10618 0.00003 0.00000 0.00621 0.00610 2.11229 A15 2.10418 0.00002 0.00000 0.00268 0.00249 2.10667 A16 2.11069 0.00000 0.00000 -0.00162 -0.00171 2.10898 A17 2.11023 -0.00002 0.00000 -0.00733 -0.00751 2.10272 A18 1.91775 0.00000 0.00000 -0.00024 -0.00044 1.91731 A19 1.99704 -0.00003 0.00000 -0.00354 -0.00387 1.99317 A20 1.55577 0.00008 0.00000 0.01134 0.01144 1.56722 A21 1.55796 0.00004 0.00000 0.02213 0.02229 1.58024 A22 2.06577 -0.00012 0.00000 -0.00430 -0.00431 2.06146 A23 2.10930 0.00008 0.00000 -0.00236 -0.00238 2.10692 A24 2.09545 0.00003 0.00000 0.00482 0.00478 2.10022 A25 1.74097 -0.00006 0.00000 0.00225 0.00216 1.74313 A26 1.51128 0.00008 0.00000 0.01944 0.01954 1.53083 A27 1.77985 0.00010 0.00000 0.00178 0.00182 1.78167 A28 2.12876 0.00003 0.00000 -0.00786 -0.00802 2.12074 A29 2.11190 -0.00004 0.00000 -0.00034 -0.00036 2.11154 A30 1.98136 -0.00003 0.00000 -0.00046 -0.00059 1.98077 D1 2.72759 0.00019 0.00000 0.01341 0.01342 2.74101 D2 0.02068 -0.00007 0.00000 -0.01890 -0.01894 0.00174 D3 -1.91011 -0.00001 0.00000 -0.01393 -0.01401 -1.92412 D4 -0.59759 0.00016 0.00000 0.01632 0.01634 -0.58126 D5 2.97868 -0.00010 0.00000 -0.01599 -0.01603 2.96265 D6 1.04789 -0.00004 0.00000 -0.01102 -0.01110 1.03679 D7 -0.00752 0.00007 0.00000 0.01226 0.01220 0.00468 D8 2.96381 0.00000 0.00000 0.00045 0.00041 2.96421 D9 -2.96854 0.00008 0.00000 0.00816 0.00810 -2.96043 D10 0.00279 0.00001 0.00000 -0.00365 -0.00369 -0.00090 D11 -3.06501 -0.00002 0.00000 0.01820 0.01819 -3.04682 D12 1.22874 -0.00006 0.00000 0.01261 0.01253 1.24127 D13 -0.92055 -0.00003 0.00000 0.02081 0.02072 -0.89983 D14 -0.93795 -0.00002 0.00000 0.01836 0.01847 -0.91948 D15 -2.92738 -0.00006 0.00000 0.01277 0.01280 -2.91458 D16 1.20651 -0.00003 0.00000 0.02097 0.02099 1.22750 D17 1.04185 -0.00004 0.00000 0.01756 0.01761 1.05946 D18 -0.94758 -0.00008 0.00000 0.01198 0.01194 -0.93564 D19 -3.09687 -0.00005 0.00000 0.02017 0.02013 -3.07674 D20 -1.75353 -0.00011 0.00000 -0.04211 -0.04208 -1.79561 D21 1.78937 0.00004 0.00000 -0.00451 -0.00459 1.78478 D22 0.01665 -0.00001 0.00000 -0.02873 -0.02874 -0.01209 D23 0.03418 -0.00022 0.00000 -0.05117 -0.05118 -0.01700 D24 -2.70611 -0.00007 0.00000 -0.01357 -0.01370 -2.71980 D25 1.80436 -0.00012 0.00000 -0.03779 -0.03785 1.76651 D26 2.72266 0.00003 0.00000 -0.01166 -0.01155 2.71111 D27 -0.01763 0.00018 0.00000 0.02594 0.02593 0.00830 D28 -1.79034 0.00013 0.00000 0.00172 0.00178 -1.78856 D29 0.88933 0.00008 0.00000 0.03195 0.03196 0.92129 D30 -1.23763 0.00004 0.00000 0.03664 0.03663 -1.20100 D31 3.06750 0.00005 0.00000 0.03307 0.03305 3.10056 D32 3.03204 0.00011 0.00000 0.03491 0.03486 3.06691 D33 0.90508 0.00007 0.00000 0.03960 0.03953 0.94461 D34 -1.07297 0.00008 0.00000 0.03603 0.03595 -1.03702 D35 -1.25380 0.00008 0.00000 0.03063 0.03068 -1.22313 D36 2.90242 0.00004 0.00000 0.03532 0.03535 2.93777 D37 0.92437 0.00005 0.00000 0.03175 0.03176 0.95614 D38 -1.02590 -0.00012 0.00000 -0.02150 -0.02147 -1.04736 D39 0.58101 -0.00005 0.00000 0.00163 0.00158 0.58260 D40 -2.95312 -0.00019 0.00000 -0.02515 -0.02510 -2.97822 D41 1.94255 -0.00021 0.00000 -0.03440 -0.03442 1.90814 D42 -2.73372 -0.00014 0.00000 -0.01128 -0.01137 -2.74509 D43 0.01533 -0.00027 0.00000 -0.03805 -0.03805 -0.02272 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.054432 0.001800 NO RMS Displacement 0.018099 0.001200 NO Predicted change in Energy=-6.033572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498086 1.166345 0.124797 2 1 0 -0.142102 0.713855 0.881356 3 6 0 1.345005 0.384419 -0.634326 4 1 0 1.709642 0.708268 -1.603490 5 1 0 1.387692 -0.687040 -0.494231 6 6 0 3.212035 1.004500 0.156543 7 1 0 3.715574 0.402086 -0.588169 8 1 0 2.985657 0.479200 1.075995 9 6 0 3.298963 2.383404 0.134805 10 1 0 3.886784 2.890764 -0.620217 11 1 0 3.148924 2.957971 1.041346 12 6 0 0.597527 2.575433 0.093195 13 1 0 0.033068 3.146617 0.829639 14 6 0 1.543199 3.197771 -0.695719 15 1 0 1.851778 2.778948 -1.648721 16 1 0 1.725412 4.260949 -0.612681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089481 0.000000 3 C 1.380198 2.148792 0.000000 4 H 2.159786 3.098943 1.084950 0.000000 5 H 2.147005 2.488979 1.081422 1.811350 0.000000 6 C 2.718956 3.443845 2.120325 2.332950 2.571584 7 H 3.382993 4.139852 2.371085 2.269006 2.571781 8 H 2.750446 3.142583 2.371902 2.976630 2.525711 9 C 3.053889 3.896878 2.899216 2.890275 3.671004 10 H 3.874525 4.819293 3.569679 3.235748 4.366007 11 H 3.328201 3.986541 3.561625 3.758704 4.329669 12 C 1.412946 2.152608 2.426634 2.757144 3.407808 13 H 2.152794 2.439608 3.390296 3.831000 4.276045 14 C 2.427386 3.390759 2.820993 2.655067 3.893140 15 H 2.752878 3.826416 2.649450 2.076046 3.682567 16 H 3.409806 4.278041 3.895210 3.688292 4.960915 6 7 8 9 10 6 C 0.000000 7 H 1.082150 0.000000 8 H 1.082857 1.818837 0.000000 9 C 1.381812 2.149855 2.147089 0.000000 10 H 2.148636 2.494767 3.082987 1.083054 0.000000 11 H 2.145439 3.083660 2.484384 1.083723 1.819272 12 C 3.050819 3.861336 3.326147 2.708571 3.380474 13 H 3.891986 4.806608 3.986676 3.425107 4.125370 14 C 2.884754 3.542124 3.551096 2.106103 2.364814 15 H 2.873664 3.201247 3.741471 2.330614 2.282887 16 H 3.661450 4.341909 4.329142 2.561244 2.559100 11 12 13 14 15 11 H 0.000000 12 C 2.748627 0.000000 13 H 3.128732 1.089594 0.000000 14 C 2.377656 1.379850 2.147051 0.000000 15 H 2.991839 2.156116 3.095990 1.085748 0.000000 16 H 2.541642 2.147406 2.487178 1.081871 1.812643 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 -1.289879 0.652646 -0.287156 2 1 0 -1.900504 1.136556 -1.048693 3 6 0 -0.442460 1.397281 0.508047 4 1 0 -0.109160 1.044435 1.478370 5 1 0 -0.370192 2.470007 0.391817 6 6 0 1.427203 0.747214 -0.251919 7 1 0 1.927391 1.321314 0.517022 8 1 0 1.235828 1.296920 -1.165034 9 6 0 1.479771 -0.633587 -0.257494 10 1 0 2.036752 -1.170997 0.500114 11 1 0 1.337431 -1.185344 -1.179319 12 6 0 -1.225780 -0.758840 -0.283221 13 1 0 -1.786284 -1.300374 -1.044660 14 6 0 -0.314788 -1.420815 0.514192 15 1 0 -0.018928 -1.029644 1.482851 16 1 0 -0.156746 -2.486270 0.412841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3965766 3.8720120 2.4585817 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 144.0713225967 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997387 0.002936 -0.000250 -0.072190 Ang= 8.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112881460759 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.000560048 0.001522017 -0.000828255 2 1 0.000282114 -0.000431076 -0.000146353 3 6 -0.000514616 0.000554036 0.001155995 4 1 -0.000141086 0.000091826 -0.000170426 5 1 -0.000207041 -0.000243346 -0.000188798 6 6 -0.000567908 -0.000145369 -0.000086963 7 1 0.000336233 -0.000025238 -0.000023933 8 1 0.000336001 -0.000062597 0.000279451 9 6 0.000465890 -0.000058611 0.000130237 10 1 -0.000107968 0.000054909 -0.000023843 11 1 -0.000028730 0.000121556 -0.000139473 12 6 -0.000501960 -0.001664776 0.000394055 13 1 0.000023919 0.000275200 -0.000254635 14 6 -0.000100494 -0.000263942 0.000112822 15 1 0.000101022 0.000268060 -0.000217575 16 1 0.000064575 0.000007350 0.000007692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664776 RMS 0.000460987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355917 RMS 0.000237311 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 15 16 22 23 24 25 26 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11928 0.00156 0.00602 0.00834 0.00978 Eigenvalues --- 0.01410 0.01628 0.02364 0.02549 0.02683 Eigenvalues --- 0.02776 0.03114 0.03187 0.03661 0.03829 Eigenvalues --- 0.04466 0.04796 0.05070 0.05392 0.06089 Eigenvalues --- 0.06362 0.06503 0.07622 0.08711 0.09592 Eigenvalues --- 0.10978 0.11347 0.11802 0.23759 0.23823 Eigenvalues --- 0.23944 0.24128 0.24377 0.24832 0.25446 Eigenvalues --- 0.25872 0.26024 0.26253 0.39168 0.53079 Eigenvalues --- 0.54668 0.57573 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 -0.63805 -0.59332 -0.16354 0.15824 -0.14092 R2 D24 R14 D39 D42 1 0.13057 0.12894 0.11817 0.11577 0.10277 RFO step: Lambda0=2.327519689D-08 Lambda=-4.80262880D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00801914 RMS(Int)= 0.00003560 Iteration 2 RMS(Cart)= 0.00004261 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 -0.00009 0.00000 0.00053 0.00053 2.05935 R2 2.60820 -0.00096 0.00000 -0.00150 -0.00148 2.60672 R3 2.67008 -0.00136 0.00000 -0.00439 -0.00438 2.66570 R4 2.05026 0.00013 0.00000 0.00108 0.00108 2.05134 R5 2.04359 0.00021 0.00000 0.00083 0.00083 2.04442 R6 4.00683 0.00027 0.00000 -0.00447 -0.00447 4.00237 R7 2.04497 0.00019 0.00000 0.00114 0.00114 2.04611 R8 2.04630 0.00020 0.00000 0.00081 0.00081 2.04711 R9 2.61125 0.00009 0.00000 -0.00018 -0.00019 2.61106 R10 2.04668 -0.00002 0.00000 -0.00030 -0.00030 2.04638 R11 2.04794 -0.00005 0.00000 -0.00069 -0.00069 2.04725 R12 3.97996 0.00009 0.00000 0.01070 0.01069 3.99065 R13 2.05903 -0.00004 0.00000 0.00017 0.00017 2.05920 R14 2.60754 0.00017 0.00000 0.00021 0.00020 2.60774 R15 2.05177 0.00012 0.00000 -0.00026 -0.00026 2.05150 R16 2.04444 0.00002 0.00000 0.00030 0.00030 2.04474 A1 2.10274 -0.00068 0.00000 -0.00796 -0.00796 2.09478 A2 2.06131 0.00040 0.00000 0.00589 0.00588 2.06719 A3 2.10540 0.00029 0.00000 0.00176 0.00176 2.10716 A4 2.12756 -0.00013 0.00000 -0.00284 -0.00285 2.12471 A5 2.11097 -0.00002 0.00000 0.00136 0.00135 2.11231 A6 1.74111 0.00030 0.00000 0.00170 0.00169 1.74280 A7 1.98035 0.00002 0.00000 -0.00123 -0.00124 1.97910 A8 1.52073 0.00003 0.00000 0.00224 0.00224 1.52297 A9 1.77897 -0.00001 0.00000 0.00282 0.00283 1.78180 A10 1.56104 0.00030 0.00000 0.00114 0.00116 1.56220 A11 1.56156 0.00030 0.00000 0.01077 0.01078 1.57234 A12 1.91916 -0.00036 0.00000 -0.00249 -0.00253 1.91662 A13 1.99496 0.00001 0.00000 -0.00115 -0.00118 1.99378 A14 2.11229 -0.00006 0.00000 -0.00179 -0.00179 2.11049 A15 2.10667 -0.00003 0.00000 -0.00064 -0.00064 2.10603 A16 2.10898 0.00011 0.00000 0.00089 0.00090 2.10988 A17 2.10272 0.00002 0.00000 0.00329 0.00328 2.10601 A18 1.91731 -0.00012 0.00000 0.00144 0.00140 1.91870 A19 1.99317 -0.00007 0.00000 -0.00110 -0.00113 1.99204 A20 1.56722 -0.00006 0.00000 -0.00197 -0.00196 1.56526 A21 1.58024 0.00003 0.00000 -0.00753 -0.00750 1.57274 A22 2.06146 0.00044 0.00000 0.00556 0.00557 2.06702 A23 2.10692 -0.00021 0.00000 -0.00065 -0.00066 2.10626 A24 2.10022 -0.00022 0.00000 -0.00451 -0.00451 2.09572 A25 1.74313 0.00019 0.00000 0.00286 0.00283 1.74597 A26 1.53083 -0.00001 0.00000 -0.00339 -0.00339 1.52744 A27 1.78167 -0.00013 0.00000 -0.00120 -0.00119 1.78048 A28 2.12074 0.00008 0.00000 0.00477 0.00476 2.12550 A29 2.11154 0.00000 0.00000 -0.00100 -0.00098 2.11055 A30 1.98077 -0.00011 0.00000 -0.00312 -0.00312 1.97764 D1 2.74101 -0.00017 0.00000 0.00159 0.00159 2.74260 D2 0.00174 0.00022 0.00000 0.00999 0.00999 0.01173 D3 -1.92412 0.00003 0.00000 0.00476 0.00475 -1.91937 D4 -0.58126 -0.00008 0.00000 0.00013 0.00013 -0.58112 D5 2.96265 0.00031 0.00000 0.00854 0.00853 2.97119 D6 1.03679 0.00011 0.00000 0.00330 0.00329 1.04009 D7 0.00468 -0.00005 0.00000 -0.00414 -0.00415 0.00053 D8 2.96421 -0.00002 0.00000 -0.00214 -0.00215 2.96206 D9 -2.96043 -0.00003 0.00000 -0.00132 -0.00131 -2.96175 D10 -0.00090 0.00000 0.00000 0.00067 0.00068 -0.00022 D11 -3.04682 0.00008 0.00000 -0.00940 -0.00939 -3.05621 D12 1.24127 0.00008 0.00000 -0.00807 -0.00808 1.23319 D13 -0.89983 0.00006 0.00000 -0.01141 -0.01141 -0.91125 D14 -0.91948 -0.00003 0.00000 -0.01182 -0.01182 -0.93130 D15 -2.91458 -0.00004 0.00000 -0.01050 -0.01050 -2.92508 D16 1.22750 -0.00005 0.00000 -0.01384 -0.01384 1.21366 D17 1.05946 -0.00001 0.00000 -0.01251 -0.01251 1.04695 D18 -0.93564 -0.00001 0.00000 -0.01119 -0.01119 -0.94683 D19 -3.07674 -0.00003 0.00000 -0.01453 -0.01453 -3.09127 D20 -1.79561 0.00005 0.00000 0.01622 0.01621 -1.77939 D21 1.78478 -0.00008 0.00000 0.00828 0.00827 1.79304 D22 -0.01209 -0.00005 0.00000 0.01516 0.01514 0.00305 D23 -0.01700 0.00015 0.00000 0.01506 0.01506 -0.00195 D24 -2.71980 0.00002 0.00000 0.00712 0.00711 -2.71270 D25 1.76651 0.00006 0.00000 0.01400 0.01399 1.78050 D26 2.71111 -0.00007 0.00000 0.00462 0.00463 2.71574 D27 0.00830 -0.00020 0.00000 -0.00332 -0.00332 0.00499 D28 -1.78856 -0.00017 0.00000 0.00356 0.00356 -1.78500 D29 0.92129 -0.00008 0.00000 -0.01479 -0.01480 0.90650 D30 -1.20100 -0.00017 0.00000 -0.01920 -0.01920 -1.22019 D31 3.10056 -0.00005 0.00000 -0.01521 -0.01522 3.08534 D32 3.06691 -0.00001 0.00000 -0.01433 -0.01434 3.05256 D33 0.94461 -0.00010 0.00000 -0.01874 -0.01874 0.92588 D34 -1.03702 0.00003 0.00000 -0.01475 -0.01476 -1.05178 D35 -1.22313 -0.00008 0.00000 -0.01545 -0.01546 -1.23858 D36 2.93777 -0.00017 0.00000 -0.01986 -0.01986 2.91791 D37 0.95614 -0.00005 0.00000 -0.01587 -0.01587 0.94026 D38 -1.04736 -0.00007 0.00000 0.00591 0.00592 -1.04145 D39 0.58260 0.00005 0.00000 0.00466 0.00466 0.58726 D40 -2.97822 -0.00005 0.00000 0.00579 0.00579 -2.97243 D41 1.90814 0.00003 0.00000 0.00900 0.00900 1.91713 D42 -2.74509 0.00015 0.00000 0.00775 0.00774 -2.73735 D43 -0.02272 0.00005 0.00000 0.00888 0.00888 -0.01385 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.025894 0.001800 NO RMS Displacement 0.008019 0.001200 NO Predicted change in Energy=-2.414405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498000 1.167006 0.122843 2 1 0 -0.139246 0.705333 0.876735 3 6 0 1.347166 0.387228 -0.634551 4 1 0 1.712240 0.715164 -1.602815 5 1 0 1.386302 -0.685718 -0.501605 6 6 0 3.210851 1.001248 0.162577 7 1 0 3.716815 0.392251 -0.575989 8 1 0 2.987391 0.484071 1.087835 9 6 0 3.302923 2.379506 0.130101 10 1 0 3.884739 2.879931 -0.633920 11 1 0 3.157629 2.964346 1.030388 12 6 0 0.593609 2.574099 0.094216 13 1 0 0.027088 3.147623 0.827383 14 6 0 1.539275 3.199716 -0.692295 15 1 0 1.850360 2.789256 -1.647959 16 1 0 1.722104 4.262429 -0.602821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089760 0.000000 3 C 1.379414 2.143501 0.000000 4 H 2.157877 3.094553 1.085521 0.000000 5 H 2.147465 2.482367 1.081859 1.811454 0.000000 6 C 2.718201 3.438130 2.117961 2.333300 2.572153 7 H 3.383694 4.132509 2.370378 2.275295 2.568821 8 H 2.755844 3.141556 2.380405 2.986471 2.541301 9 C 3.055782 3.899852 2.894625 2.881546 3.669890 10 H 3.869988 4.816992 3.557084 3.216322 4.355864 11 H 3.335820 3.999517 3.562491 3.752563 4.336770 12 C 1.410628 2.154460 2.425151 2.754431 3.407312 13 H 2.154293 2.448445 3.391112 3.829159 4.278806 14 C 2.424997 3.391347 2.819633 2.651784 3.893117 15 H 2.756141 3.830842 2.655173 2.079177 3.688486 16 H 3.406855 4.278626 3.893426 3.685536 4.960561 6 7 8 9 10 6 C 0.000000 7 H 1.082754 0.000000 8 H 1.083286 1.819011 0.000000 9 C 1.381712 2.149198 2.146972 0.000000 10 H 2.148949 2.494014 3.083799 1.082896 0.000000 11 H 2.147018 3.083636 2.486774 1.083359 1.818169 12 C 3.054258 3.868340 3.329517 2.716530 3.384561 13 H 3.896824 4.814106 3.990706 3.436175 4.133828 14 C 2.891061 3.554865 3.555365 2.111760 2.367883 15 H 2.885472 3.221554 3.753836 2.332238 2.274906 16 H 3.665720 4.354063 4.328424 2.565455 2.566954 11 12 13 14 15 11 H 0.000000 12 C 2.757337 0.000000 13 H 3.142465 1.089683 0.000000 14 C 2.375311 1.379957 2.144492 0.000000 15 H 2.985491 2.158910 3.095168 1.085608 0.000000 16 H 2.532414 2.147049 2.482208 1.082031 1.810801 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 -1.270802 0.687757 -0.284850 2 1 0 -1.863805 1.198398 -1.043250 3 6 0 -0.401219 1.405243 0.510022 4 1 0 -0.078302 1.038003 1.479153 5 1 0 -0.302537 2.477182 0.402190 6 6 0 1.447150 0.710359 -0.255764 7 1 0 1.965629 1.275923 0.508221 8 1 0 1.274450 1.258118 -1.174264 9 6 0 1.465968 -0.671220 -0.252059 10 1 0 2.001349 -1.217828 0.514264 11 1 0 1.312881 -1.228352 -1.168484 12 6 0 -1.249867 -0.722716 -0.285555 13 1 0 -1.827076 -1.249771 -1.044800 14 6 0 -0.358383 -1.414064 0.509161 15 1 0 -0.050323 -1.040985 1.480992 16 1 0 -0.229347 -2.482838 0.400248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4007510 3.8653983 2.4557491 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 144.0503184053 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.000727 0.000288 0.013925 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112862336168 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 -0.000189694 -0.000468630 0.000254499 2 1 -0.000098768 0.000180920 0.000053731 3 6 0.000325099 -0.000035066 -0.000204396 4 1 -0.000001142 -0.000090211 -0.000068895 5 1 -0.000018134 0.000040245 0.000018502 6 6 -0.000104405 -0.000005533 -0.000068199 7 1 -0.000006587 -0.000000063 0.000032507 8 1 -0.000009498 -0.000005752 -0.000045509 9 6 0.000116946 0.000056936 0.000037933 10 1 0.000010231 -0.000031645 -0.000032726 11 1 -0.000053044 -0.000038646 0.000052626 12 6 0.000124598 0.000385720 0.000019072 13 1 -0.000063686 -0.000112652 0.000018954 14 6 -0.000032224 0.000195220 -0.000117442 15 1 0.000004068 -0.000078826 0.000034101 16 1 -0.000003760 0.000007986 0.000015243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468630 RMS 0.000130585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337016 RMS 0.000071018 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 22 23 24 25 26 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11952 -0.00010 0.00764 0.00851 0.00984 Eigenvalues --- 0.01436 0.01620 0.02355 0.02565 0.02688 Eigenvalues --- 0.02784 0.03122 0.03176 0.03670 0.03834 Eigenvalues --- 0.04457 0.04808 0.05066 0.05392 0.06094 Eigenvalues --- 0.06370 0.06551 0.07662 0.08894 0.09618 Eigenvalues --- 0.11002 0.11361 0.11836 0.23759 0.23823 Eigenvalues --- 0.23947 0.24128 0.24384 0.24834 0.25453 Eigenvalues --- 0.25877 0.26025 0.26254 0.39380 0.53351 Eigenvalues --- 0.54935 0.57858 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 -0.63701 -0.59410 -0.16176 0.15886 -0.14147 R2 D24 R14 D39 D42 1 0.13116 0.12813 0.11935 0.11735 0.10359 RFO step: Lambda0=7.735104918D-11 Lambda=-1.01532282D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.11078048 RMS(Int)= 0.05348206 Iteration 2 RMS(Cart)= 0.05678437 RMS(Int)= 0.00525175 Iteration 3 RMS(Cart)= 0.00218437 RMS(Int)= 0.00500072 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00500072 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00500072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00002 0.00000 -0.00555 -0.00555 2.05380 R2 2.60672 0.00031 0.00000 0.01511 0.01567 2.62238 R3 2.66570 0.00034 0.00000 0.01509 0.01795 2.68365 R4 2.05134 0.00003 0.00000 0.00511 0.00511 2.05645 R5 2.04442 -0.00004 0.00000 -0.00210 -0.00210 2.04232 R6 4.00237 -0.00008 0.00000 -0.10477 -0.10600 3.89637 R7 2.04611 -0.00003 0.00000 -0.00144 -0.00144 2.04467 R8 2.04711 -0.00003 0.00000 0.00186 0.00186 2.04897 R9 2.61106 0.00005 0.00000 0.00246 -0.00054 2.61052 R10 2.04638 0.00001 0.00000 -0.00188 -0.00188 2.04449 R11 2.04725 0.00003 0.00000 -0.00039 -0.00039 2.04686 R12 3.99065 0.00006 0.00000 0.09607 0.09542 4.08607 R13 2.05920 -0.00001 0.00000 -0.00039 -0.00039 2.05881 R14 2.60774 0.00007 0.00000 -0.00533 -0.00299 2.60476 R15 2.05150 0.00000 0.00000 -0.00329 -0.00329 2.04821 R16 2.04474 0.00001 0.00000 -0.00106 -0.00106 2.04369 A1 2.09478 0.00025 0.00000 0.05818 0.05951 2.15429 A2 2.06719 -0.00018 0.00000 -0.03714 -0.03662 2.03057 A3 2.10716 -0.00007 0.00000 -0.02218 -0.02469 2.08247 A4 2.12471 0.00005 0.00000 -0.01083 -0.01011 2.11459 A5 2.11231 -0.00002 0.00000 0.00531 0.00698 2.11929 A6 1.74280 -0.00008 0.00000 -0.04910 -0.05864 1.68416 A7 1.97910 -0.00003 0.00000 -0.00654 -0.00818 1.97092 A8 1.52297 0.00005 0.00000 0.07918 0.07870 1.60167 A9 1.78180 0.00004 0.00000 0.00640 0.01388 1.79568 A10 1.56220 -0.00005 0.00000 -0.04732 -0.03634 1.52586 A11 1.57234 -0.00006 0.00000 0.07457 0.08406 1.65640 A12 1.91662 0.00011 0.00000 -0.00510 -0.02842 1.88820 A13 1.99378 -0.00001 0.00000 -0.00891 -0.00910 1.98468 A14 2.11049 0.00001 0.00000 0.02147 0.02238 2.13287 A15 2.10603 -0.00001 0.00000 -0.02163 -0.02025 2.08578 A16 2.10988 -0.00002 0.00000 -0.01431 -0.01397 2.09591 A17 2.10601 -0.00002 0.00000 0.00475 0.00485 2.11085 A18 1.91870 0.00002 0.00000 0.01267 -0.01015 1.90855 A19 1.99204 0.00004 0.00000 0.02254 0.02350 2.01554 A20 1.56526 0.00001 0.00000 0.06030 0.06943 1.63468 A21 1.57274 -0.00002 0.00000 -0.10251 -0.09269 1.48005 A22 2.06702 -0.00017 0.00000 -0.03941 -0.03991 2.02711 A23 2.10626 0.00008 0.00000 0.02681 0.02608 2.13233 A24 2.09572 0.00009 0.00000 0.01815 0.01830 2.11401 A25 1.74597 -0.00007 0.00000 0.01835 0.00861 1.75458 A26 1.52744 -0.00002 0.00000 -0.06672 -0.06660 1.46083 A27 1.78048 0.00005 0.00000 0.01504 0.02246 1.80293 A28 2.12550 -0.00002 0.00000 0.00134 0.00191 2.12741 A29 2.11055 0.00001 0.00000 -0.00697 -0.00669 2.10387 A30 1.97764 0.00003 0.00000 0.01786 0.01760 1.99525 D1 2.74260 -0.00002 0.00000 0.03181 0.03389 2.77650 D2 0.01173 -0.00001 0.00000 0.06859 0.06754 0.07927 D3 -1.91937 0.00000 0.00000 0.09326 0.08881 -1.83056 D4 -0.58112 -0.00004 0.00000 0.02070 0.01847 -0.56266 D5 2.97119 -0.00003 0.00000 0.05749 0.05212 3.02330 D6 1.04009 -0.00002 0.00000 0.08215 0.07339 1.11347 D7 0.00053 0.00000 0.00000 -0.02566 -0.02533 -0.02480 D8 2.96206 0.00002 0.00000 0.01095 0.00678 2.96884 D9 -2.96175 -0.00003 0.00000 -0.02447 -0.02083 -2.98257 D10 -0.00022 -0.00001 0.00000 0.01214 0.01128 0.01106 D11 -3.05621 -0.00003 0.00000 -0.32488 -0.32468 2.90229 D12 1.23319 -0.00002 0.00000 -0.31542 -0.31342 0.91977 D13 -0.91125 -0.00001 0.00000 -0.32274 -0.32036 -1.23161 D14 -0.93130 0.00003 0.00000 -0.32458 -0.32667 -1.25797 D15 -2.92508 0.00003 0.00000 -0.31511 -0.31542 3.04269 D16 1.21366 0.00004 0.00000 -0.32243 -0.32236 0.89131 D17 1.04695 0.00001 0.00000 -0.31418 -0.31513 0.73183 D18 -0.94683 0.00002 0.00000 -0.30471 -0.30387 -1.25070 D19 -3.09127 0.00002 0.00000 -0.31203 -0.31081 2.88111 D20 -1.77939 -0.00001 0.00000 0.27949 0.28185 -1.49754 D21 1.79304 -0.00001 0.00000 0.23877 0.23529 2.02833 D22 0.00305 0.00001 0.00000 0.35753 0.35575 0.35880 D23 -0.00195 0.00002 0.00000 0.22669 0.22681 0.22486 D24 -2.71270 0.00001 0.00000 0.18597 0.18025 -2.53245 D25 1.78050 0.00003 0.00000 0.30473 0.30071 2.08121 D26 2.71574 0.00000 0.00000 0.19944 0.20560 2.92133 D27 0.00499 -0.00001 0.00000 0.15871 0.15903 0.16402 D28 -1.78500 0.00001 0.00000 0.27747 0.27950 -1.50550 D29 0.90650 0.00000 0.00000 -0.31493 -0.31275 0.59374 D30 -1.22019 0.00003 0.00000 -0.30527 -0.30384 -1.52403 D31 3.08534 0.00000 0.00000 -0.31001 -0.30811 2.77723 D32 3.05256 -0.00002 0.00000 -0.30175 -0.29980 2.75276 D33 0.92588 0.00001 0.00000 -0.29210 -0.29089 0.63499 D34 -1.05178 -0.00002 0.00000 -0.29683 -0.29515 -1.34693 D35 -1.23858 0.00002 0.00000 -0.27870 -0.27979 -1.51837 D36 2.91791 0.00005 0.00000 -0.26904 -0.27088 2.64704 D37 0.94026 0.00002 0.00000 -0.27378 -0.27515 0.66511 D38 -1.04145 0.00004 0.00000 0.07169 0.07922 -0.96222 D39 0.58726 -0.00003 0.00000 0.00378 0.00551 0.59276 D40 -2.97243 0.00003 0.00000 0.04299 0.04812 -2.92430 D41 1.91713 0.00003 0.00000 0.10302 0.10702 2.02416 D42 -2.73735 -0.00004 0.00000 0.03511 0.03331 -2.70404 D43 -0.01385 0.00002 0.00000 0.07432 0.07593 0.06208 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.580487 0.001800 NO RMS Displacement 0.162297 0.001200 NO Predicted change in Energy=-1.758348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533036 1.119164 0.098028 2 1 0 -0.094775 0.645945 0.848430 3 6 0 1.418628 0.419637 -0.709510 4 1 0 1.773952 0.837522 -1.649377 5 1 0 1.476588 -0.659148 -0.679804 6 6 0 3.136862 0.999585 0.271630 7 1 0 3.651556 0.216179 -0.268809 8 1 0 2.789841 0.696708 1.253199 9 6 0 3.352023 2.338708 0.009338 10 1 0 3.885691 2.637676 -0.883030 11 1 0 3.326216 3.073230 0.804971 12 6 0 0.593331 2.537645 0.130302 13 1 0 -0.014882 3.026833 0.890388 14 6 0 1.497744 3.251241 -0.626494 15 1 0 1.809999 2.918809 -1.609728 16 1 0 1.661436 4.303757 -0.439413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086824 0.000000 3 C 1.387706 2.183753 0.000000 4 H 2.161624 3.125361 1.088226 0.000000 5 H 2.158173 2.551068 1.080749 1.807905 0.000000 6 C 2.612345 3.301702 2.061870 2.360944 2.532416 7 H 3.267281 3.932927 2.285078 2.411936 2.380252 8 H 2.570226 2.913318 2.410233 3.078443 2.701755 9 C 3.072758 3.930641 2.817374 2.737737 3.602681 10 H 3.809022 4.775883 3.322079 2.878764 4.088292 11 H 3.481379 4.194852 3.601958 3.664933 4.422253 12 C 1.420129 2.137224 2.423295 2.729752 3.414075 13 H 2.137113 2.382598 3.378180 3.800450 4.275096 14 C 2.449765 3.391030 2.833926 2.636024 3.910810 15 H 2.790302 3.851833 2.685037 2.081976 3.711832 16 H 3.421075 4.257041 3.901063 3.673071 4.972161 6 7 8 9 10 6 C 0.000000 7 H 1.081994 0.000000 8 H 1.084267 1.813827 0.000000 9 C 1.381427 2.161530 2.135276 0.000000 10 H 2.139469 2.509131 3.087349 1.081899 0.000000 11 H 2.149490 3.069461 2.477188 1.083153 1.830865 12 C 2.975761 3.860212 3.078085 2.768500 3.446228 13 H 3.798169 4.763012 3.664367 3.547650 4.302433 14 C 2.926310 3.738776 3.424675 2.162255 2.478823 15 H 2.997248 3.534629 3.754221 2.309920 2.217120 16 H 3.687820 4.549503 4.141139 2.630757 2.814237 11 12 13 14 15 11 H 0.000000 12 C 2.865430 0.000000 13 H 3.342512 1.089476 0.000000 14 C 2.328967 1.378377 2.153910 0.000000 15 H 2.855439 2.157145 3.097167 1.083866 0.000000 16 H 2.415405 2.141161 2.491775 1.081472 1.819283 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 -1.103952 0.923871 -0.244792 2 1 0 -1.600798 1.537054 -0.992011 3 6 0 -0.102485 1.398180 0.590566 4 1 0 0.136978 0.894299 1.524908 5 1 0 0.188298 2.439070 0.587056 6 6 0 1.466641 0.479170 -0.381324 7 1 0 2.129035 1.121195 0.184139 8 1 0 1.211119 0.869846 -1.359954 9 6 0 1.381890 -0.879746 -0.147862 10 1 0 1.822042 -1.305303 0.744143 11 1 0 1.211860 -1.574982 -0.960855 12 6 0 -1.351776 -0.472960 -0.309693 13 1 0 -2.037785 -0.803118 -1.089017 14 6 0 -0.637122 -1.380883 0.441885 15 1 0 -0.277951 -1.144004 1.436696 16 1 0 -0.701974 -2.439852 0.232216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802795 3.9068149 2.4861943 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 144.2283528636 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996353 -0.006909 -0.004392 0.084935 Ang= -9.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.115794765696 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003738518 0.009420991 -0.006989280 2 1 0.001067808 -0.004395169 -0.002273228 3 6 -0.005906262 0.002394542 0.006337188 4 1 -0.000199970 -0.000600477 0.000790965 5 1 -0.000348737 -0.000537006 0.001031792 6 6 0.000176882 -0.001668619 -0.001419918 7 1 0.001011339 0.000406565 -0.001316521 8 1 0.001995838 -0.001128182 0.001591675 9 6 0.000100936 0.000780923 0.001788939 10 1 0.000237104 0.001645246 0.001092706 11 1 -0.000152019 0.000056771 -0.001050308 12 6 -0.002934757 -0.005729630 0.000103713 13 1 0.001904723 0.002658813 0.000572771 14 6 -0.001031543 -0.003600003 0.001092181 15 1 0.000041109 0.000471357 -0.000252088 16 1 0.000299030 -0.000176122 -0.001100585 ------------------------------------------------------------------- Cartesian Forces: Max 0.009420991 RMS 0.002716648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006947613 RMS 0.001607454 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 20 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11823 0.00184 0.00636 0.00874 0.00977 Eigenvalues --- 0.01372 0.01615 0.02357 0.02518 0.02690 Eigenvalues --- 0.02783 0.03130 0.03160 0.03667 0.03818 Eigenvalues --- 0.04439 0.04893 0.05042 0.05301 0.06071 Eigenvalues --- 0.06359 0.06626 0.07621 0.09019 0.09669 Eigenvalues --- 0.10820 0.11316 0.11820 0.23759 0.23823 Eigenvalues --- 0.23952 0.24127 0.24362 0.24825 0.25456 Eigenvalues --- 0.25888 0.26021 0.26277 0.39508 0.53536 Eigenvalues --- 0.55320 0.57674 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 0.62960 0.59891 0.16373 -0.15748 0.14069 D24 R14 D39 R2 D42 1 -0.13126 -0.12943 -0.12143 -0.11589 -0.10240 RFO step: Lambda0=3.520672571D-06 Lambda=-3.22775503D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06193191 RMS(Int)= 0.00203057 Iteration 2 RMS(Cart)= 0.00249179 RMS(Int)= 0.00076727 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00076727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05380 -0.00027 0.00000 0.00377 0.00377 2.05757 R2 2.62238 -0.00695 0.00000 -0.01107 -0.01118 2.61120 R3 2.68365 -0.00520 0.00000 -0.01771 -0.01750 2.66616 R4 2.05645 -0.00098 0.00000 -0.00282 -0.00282 2.05363 R5 2.04232 0.00055 0.00000 0.00188 0.00188 2.04420 R6 3.89637 0.00182 0.00000 0.03910 0.03887 3.93524 R7 2.04467 0.00084 0.00000 0.00192 0.00192 2.04659 R8 2.04897 0.00112 0.00000 0.00198 0.00198 2.05095 R9 2.61052 0.00105 0.00000 0.00177 0.00153 2.61205 R10 2.04449 -0.00033 0.00000 -0.00021 -0.00021 2.04429 R11 2.04686 -0.00073 0.00000 -0.00194 -0.00194 2.04492 R12 4.08607 0.00033 0.00000 -0.02747 -0.02736 4.05871 R13 2.05881 0.00053 0.00000 0.00121 0.00121 2.06002 R14 2.60476 -0.00161 0.00000 -0.00020 0.00012 2.60488 R15 2.04821 0.00010 0.00000 0.00145 0.00145 2.04966 R16 2.04369 -0.00032 0.00000 0.00060 0.00060 2.04428 A1 2.15429 -0.00605 0.00000 -0.05595 -0.05572 2.09858 A2 2.03057 0.00419 0.00000 0.04096 0.04104 2.07161 A3 2.08247 0.00183 0.00000 0.01562 0.01520 2.09767 A4 2.11459 -0.00074 0.00000 -0.00122 -0.00058 2.11401 A5 2.11929 -0.00018 0.00000 -0.00139 -0.00126 2.11803 A6 1.68416 0.00315 0.00000 0.04666 0.04504 1.72919 A7 1.97092 0.00053 0.00000 0.00350 0.00295 1.97388 A8 1.60167 -0.00131 0.00000 -0.04170 -0.04189 1.55977 A9 1.79568 -0.00118 0.00000 -0.01172 -0.01050 1.78517 A10 1.52586 0.00184 0.00000 0.02400 0.02554 1.55140 A11 1.65640 0.00137 0.00000 -0.02038 -0.01885 1.63755 A12 1.88820 -0.00249 0.00000 0.01008 0.00659 1.89480 A13 1.98468 0.00000 0.00000 0.00426 0.00420 1.98888 A14 2.13287 -0.00022 0.00000 -0.01072 -0.01083 2.12204 A15 2.08578 0.00002 0.00000 0.00068 0.00108 2.08686 A16 2.09591 0.00090 0.00000 0.01117 0.01121 2.10712 A17 2.11085 0.00019 0.00000 0.00393 0.00388 2.11473 A18 1.90855 -0.00074 0.00000 0.01384 0.01075 1.91930 A19 2.01554 -0.00093 0.00000 -0.01770 -0.01746 1.99809 A20 1.63468 -0.00073 0.00000 -0.04003 -0.03861 1.59607 A21 1.48005 0.00085 0.00000 0.02945 0.03045 1.51050 A22 2.02711 0.00424 0.00000 0.03969 0.03949 2.06660 A23 2.13233 -0.00259 0.00000 -0.02100 -0.02093 2.11140 A24 2.11401 -0.00170 0.00000 -0.02042 -0.02048 2.09353 A25 1.75458 0.00254 0.00000 0.01230 0.01087 1.76544 A26 1.46083 -0.00049 0.00000 0.02233 0.02210 1.48294 A27 1.80293 -0.00137 0.00000 -0.01680 -0.01565 1.78728 A28 2.12741 0.00028 0.00000 0.00825 0.00823 2.13565 A29 2.10387 -0.00017 0.00000 0.00206 0.00202 2.10589 A30 1.99525 -0.00042 0.00000 -0.01689 -0.01683 1.97841 D1 2.77650 -0.00073 0.00000 -0.02604 -0.02570 2.75080 D2 0.07927 0.00021 0.00000 -0.02928 -0.02941 0.04986 D3 -1.83056 -0.00046 0.00000 -0.04663 -0.04752 -1.87809 D4 -0.56266 -0.00041 0.00000 -0.01731 -0.01781 -0.58046 D5 3.02330 0.00053 0.00000 -0.02055 -0.02152 3.00178 D6 1.11347 -0.00014 0.00000 -0.03789 -0.03963 1.07384 D7 -0.02480 0.00058 0.00000 0.02711 0.02727 0.00248 D8 2.96884 0.00012 0.00000 0.01258 0.01171 2.98055 D9 -2.98257 0.00141 0.00000 0.02964 0.03022 -2.95235 D10 0.01106 0.00095 0.00000 0.01510 0.01466 0.02573 D11 2.90229 0.00117 0.00000 0.12765 0.12769 3.02998 D12 0.91977 0.00105 0.00000 0.12136 0.12168 1.04144 D13 -1.23161 0.00120 0.00000 0.12656 0.12688 -1.10473 D14 -1.25797 0.00055 0.00000 0.12501 0.12442 -1.13355 D15 3.04269 0.00044 0.00000 0.11872 0.11841 -3.12209 D16 0.89131 0.00059 0.00000 0.12392 0.12362 1.01492 D17 0.73183 0.00059 0.00000 0.11602 0.11592 0.84774 D18 -1.25070 0.00047 0.00000 0.10973 0.10991 -1.14079 D19 2.88111 0.00062 0.00000 0.11493 0.11511 2.99622 D20 -1.49754 -0.00044 0.00000 -0.09749 -0.09693 -1.59447 D21 2.02833 -0.00074 0.00000 -0.08584 -0.08604 1.94229 D22 0.35880 -0.00140 0.00000 -0.13271 -0.13263 0.22617 D23 0.22486 0.00007 0.00000 -0.06498 -0.06506 0.15981 D24 -2.53245 -0.00023 0.00000 -0.05333 -0.05416 -2.58661 D25 2.08121 -0.00089 0.00000 -0.10020 -0.10076 1.98046 D26 2.92133 -0.00046 0.00000 -0.07915 -0.07830 2.84303 D27 0.16402 -0.00076 0.00000 -0.06750 -0.06741 0.09661 D28 -1.50550 -0.00142 0.00000 -0.11437 -0.11400 -1.61951 D29 0.59374 0.00013 0.00000 0.11380 0.11462 0.70836 D30 -1.52403 -0.00004 0.00000 0.10224 0.10259 -1.42144 D31 2.77723 0.00047 0.00000 0.11462 0.11515 2.89239 D32 2.75276 0.00056 0.00000 0.11184 0.11238 2.86514 D33 0.63499 0.00039 0.00000 0.10028 0.10035 0.73534 D34 -1.34693 0.00090 0.00000 0.11266 0.11291 -1.23402 D35 -1.51837 -0.00029 0.00000 0.09770 0.09772 -1.42066 D36 2.64704 -0.00047 0.00000 0.08614 0.08569 2.73273 D37 0.66511 0.00004 0.00000 0.09852 0.09825 0.76337 D38 -0.96222 -0.00063 0.00000 -0.03485 -0.03368 -0.99591 D39 0.59276 0.00041 0.00000 0.00082 0.00118 0.59395 D40 -2.92430 -0.00067 0.00000 -0.02368 -0.02288 -2.94718 D41 2.02416 -0.00063 0.00000 -0.04513 -0.04449 1.97967 D42 -2.70404 0.00041 0.00000 -0.00946 -0.00963 -2.71366 D43 0.06208 -0.00067 0.00000 -0.03396 -0.03369 0.02839 Item Value Threshold Converged? Maximum Force 0.006948 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.217371 0.001800 NO RMS Displacement 0.061748 0.001200 NO Predicted change in Energy=-2.155761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506730 1.144936 0.099980 2 1 0 -0.129386 0.643895 0.827885 3 6 0 1.389075 0.414379 -0.672737 4 1 0 1.758721 0.799566 -1.619302 5 1 0 1.435460 -0.664332 -0.606433 6 6 0 3.173637 0.991014 0.232457 7 1 0 3.695019 0.269040 -0.383837 8 1 0 2.885962 0.611698 1.207788 9 6 0 3.339448 2.351271 0.051393 10 1 0 3.879841 2.733188 -0.804402 11 1 0 3.274603 3.039099 0.884269 12 6 0 0.580367 2.553730 0.120758 13 1 0 -0.001956 3.092518 0.868395 14 6 0 1.506708 3.227090 -0.646431 15 1 0 1.820299 2.872393 -1.622281 16 1 0 1.682719 4.284004 -0.497381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088821 0.000000 3 C 1.381788 2.147153 0.000000 4 H 2.154690 3.094819 1.086734 0.000000 5 H 2.152907 2.493485 1.081742 1.809254 0.000000 6 C 2.674628 3.374164 2.082437 2.338300 2.542669 7 H 3.341626 4.029251 2.328511 2.357346 2.454861 8 H 2.678120 3.039356 2.411634 3.049328 2.650209 9 C 3.079270 3.943461 2.842511 2.774474 3.626537 10 H 3.836447 4.806600 3.405602 2.983639 4.190147 11 H 3.444428 4.162610 3.587288 3.685278 4.395457 12 C 1.410870 2.156675 2.420840 2.737411 3.408213 13 H 2.154599 2.452271 3.388581 3.813954 4.284297 14 C 2.427437 3.394599 2.815292 2.627329 3.892280 15 H 2.770516 3.843278 2.670098 2.073744 3.699794 16 H 3.404929 4.276733 3.884710 3.661392 4.955710 6 7 8 9 10 6 C 0.000000 7 H 1.083007 0.000000 8 H 1.085315 1.818037 0.000000 9 C 1.382236 2.156743 2.137526 0.000000 10 H 2.146851 2.506603 3.088272 1.081790 0.000000 11 H 2.151675 3.075397 2.479513 1.082125 1.819754 12 C 3.029787 3.895573 3.204511 2.767369 3.431422 13 H 3.860715 4.817441 3.822267 3.518795 4.242136 14 C 2.924231 3.688864 3.490093 2.147779 2.429126 15 H 2.968361 3.438862 3.775669 2.319605 2.220364 16 H 3.687721 4.492458 4.223888 2.604105 2.706776 11 12 13 14 15 11 H 0.000000 12 C 2.842083 0.000000 13 H 3.277032 1.090116 0.000000 14 C 2.346025 1.378441 2.142166 0.000000 15 H 2.902686 2.162676 3.093952 1.084635 0.000000 16 H 2.448027 2.142691 2.474493 1.081788 1.810242 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 -1.170285 0.851915 -0.253382 2 1 0 -1.694495 1.469663 -0.980790 3 6 0 -0.193960 1.404094 0.553604 4 1 0 0.082574 0.941599 1.497330 5 1 0 0.037710 2.460016 0.514582 6 6 0 1.485987 0.548960 -0.331307 7 1 0 2.108880 1.157841 0.312255 8 1 0 1.289850 0.992216 -1.302371 9 6 0 1.412555 -0.823053 -0.180425 10 1 0 1.859915 -1.309716 0.675902 11 1 0 1.250156 -1.472077 -1.030948 12 6 0 -1.338182 -0.547896 -0.307186 13 1 0 -1.986765 -0.963159 -1.078710 14 6 0 -0.558467 -1.385958 0.460796 15 1 0 -0.211297 -1.110690 1.450813 16 1 0 -0.562412 -2.454064 0.289331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4178008 3.8566943 2.4596276 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 144.0848659321 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.002107 0.002717 -0.024385 Ang= 2.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113730626795 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.000287363 0.000412486 -0.000122331 2 1 -0.000347196 0.000126772 -0.000123506 3 6 0.000209470 -0.000106268 0.000087428 4 1 0.000250432 -0.000581559 -0.000303890 5 1 -0.000222849 -0.000054899 0.000739408 6 6 -0.000159318 0.000329931 0.000158147 7 1 -0.000472504 0.000468389 -0.000898825 8 1 0.000622904 -0.000892836 -0.000220840 9 6 -0.000879909 0.000440359 0.000482598 10 1 0.000520636 0.000323924 0.000420053 11 1 -0.000468127 -0.000133356 0.000137840 12 6 -0.000492403 -0.000065161 0.000134212 13 1 0.000393743 -0.000305017 0.000438880 14 6 0.000887941 0.000466910 -0.000728663 15 1 -0.000337767 -0.000477373 0.000157257 16 1 0.000207583 0.000047697 -0.000357766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898825 RMS 0.000433278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595288 RMS 0.000251940 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 27 28 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11844 0.00132 0.00600 0.00862 0.01056 Eigenvalues --- 0.01412 0.01708 0.02363 0.02568 0.02699 Eigenvalues --- 0.02794 0.03138 0.03153 0.03673 0.03820 Eigenvalues --- 0.04437 0.04969 0.05096 0.05341 0.06104 Eigenvalues --- 0.06368 0.06654 0.07652 0.09170 0.09769 Eigenvalues --- 0.10873 0.11409 0.11972 0.23760 0.23823 Eigenvalues --- 0.23954 0.24129 0.24382 0.24833 0.25462 Eigenvalues --- 0.25891 0.26024 0.26279 0.39533 0.53613 Eigenvalues --- 0.55306 0.57791 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 0.64576 0.57941 0.16505 -0.15824 0.14485 D24 R14 R2 D39 D42 1 -0.12527 -0.12497 -0.12316 -0.12026 -0.11259 RFO step: Lambda0=2.324543032D-06 Lambda=-1.29977726D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07263571 RMS(Int)= 0.00293848 Iteration 2 RMS(Cart)= 0.00352654 RMS(Int)= 0.00093652 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00093652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00006 0.00000 0.00168 0.00168 2.05926 R2 2.61120 0.00015 0.00000 -0.00561 -0.00477 2.60643 R3 2.66616 0.00000 0.00000 0.00043 0.00115 2.66731 R4 2.05363 0.00014 0.00000 -0.00196 -0.00196 2.05167 R5 2.04420 0.00009 0.00000 0.00011 0.00011 2.04431 R6 3.93524 -0.00034 0.00000 0.07214 0.07183 4.00707 R7 2.04659 -0.00003 0.00000 -0.00017 -0.00017 2.04641 R8 2.05095 -0.00005 0.00000 -0.00572 -0.00572 2.04523 R9 2.61205 0.00019 0.00000 -0.00128 -0.00197 2.61007 R10 2.04429 0.00004 0.00000 0.00279 0.00279 2.04708 R11 2.04492 0.00005 0.00000 0.00227 0.00227 2.04719 R12 4.05871 -0.00046 0.00000 -0.07202 -0.07223 3.98648 R13 2.06002 -0.00006 0.00000 -0.00031 -0.00031 2.05972 R14 2.60488 0.00060 0.00000 0.00425 0.00416 2.60904 R15 2.04966 -0.00008 0.00000 0.00007 0.00007 2.04974 R16 2.04428 0.00003 0.00000 0.00091 0.00091 2.04519 A1 2.09858 0.00012 0.00000 0.00619 0.00606 2.10464 A2 2.07161 -0.00027 0.00000 -0.01553 -0.01576 2.05584 A3 2.09767 0.00015 0.00000 0.01051 0.01075 2.10842 A4 2.11401 0.00005 0.00000 0.00992 0.00986 2.12388 A5 2.11803 0.00003 0.00000 -0.00484 -0.00488 2.11315 A6 1.72919 -0.00038 0.00000 -0.00545 -0.00733 1.72186 A7 1.97388 -0.00001 0.00000 0.00861 0.00834 1.98222 A8 1.55977 0.00011 0.00000 -0.02814 -0.02788 1.53189 A9 1.78517 0.00015 0.00000 0.00108 0.00238 1.78756 A10 1.55140 -0.00025 0.00000 -0.02231 -0.01983 1.53157 A11 1.63755 -0.00028 0.00000 -0.05503 -0.05376 1.58379 A12 1.89480 0.00036 0.00000 0.02686 0.02271 1.91750 A13 1.98888 -0.00007 0.00000 0.00330 0.00190 1.99077 A14 2.12204 -0.00010 0.00000 -0.01087 -0.01089 2.11115 A15 2.08686 0.00022 0.00000 0.02744 0.02809 2.11495 A16 2.10712 -0.00002 0.00000 -0.00515 -0.00460 2.10252 A17 2.11473 0.00003 0.00000 -0.00346 -0.00423 2.11051 A18 1.91930 0.00005 0.00000 0.00787 0.00370 1.92300 A19 1.99809 -0.00004 0.00000 -0.00535 -0.00554 1.99255 A20 1.59607 -0.00004 0.00000 -0.01580 -0.01459 1.58148 A21 1.51050 0.00006 0.00000 0.04518 0.04742 1.55792 A22 2.06660 -0.00036 0.00000 -0.01299 -0.01280 2.05380 A23 2.11140 0.00023 0.00000 0.00534 0.00453 2.11593 A24 2.09353 0.00010 0.00000 0.00407 0.00435 2.09788 A25 1.76544 -0.00048 0.00000 -0.01514 -0.01653 1.74892 A26 1.48294 0.00039 0.00000 0.04849 0.04860 1.53154 A27 1.78728 -0.00001 0.00000 -0.01409 -0.01318 1.77411 A28 2.13565 -0.00018 0.00000 -0.01046 -0.01082 2.12483 A29 2.10589 0.00020 0.00000 -0.00037 -0.00007 2.10582 A30 1.97841 0.00002 0.00000 0.00458 0.00461 1.98302 D1 2.75080 -0.00002 0.00000 0.00309 0.00352 2.75432 D2 0.04986 -0.00019 0.00000 -0.03605 -0.03636 0.01350 D3 -1.87809 -0.00011 0.00000 -0.03159 -0.03223 -1.91032 D4 -0.58046 -0.00003 0.00000 0.00855 0.00840 -0.57207 D5 3.00178 -0.00019 0.00000 -0.03059 -0.03149 2.97029 D6 1.07384 -0.00012 0.00000 -0.02613 -0.02736 1.04648 D7 0.00248 0.00022 0.00000 0.01037 0.01026 0.01274 D8 2.98055 0.00008 0.00000 -0.01422 -0.01462 2.96594 D9 -2.95235 0.00019 0.00000 0.00270 0.00326 -2.94909 D10 0.02573 0.00004 0.00000 -0.02189 -0.02161 0.00411 D11 3.02998 0.00042 0.00000 0.14679 0.14672 -3.10649 D12 1.04144 0.00051 0.00000 0.14538 0.14466 1.18610 D13 -1.10473 0.00029 0.00000 0.13173 0.13145 -0.97328 D14 -1.13355 0.00046 0.00000 0.15132 0.15156 -0.98199 D15 -3.12209 0.00055 0.00000 0.14992 0.14950 -2.97259 D16 1.01492 0.00033 0.00000 0.13626 0.13629 1.15121 D17 0.84774 0.00048 0.00000 0.15371 0.15392 1.00167 D18 -1.14079 0.00057 0.00000 0.15230 0.15186 -0.98893 D19 2.99622 0.00035 0.00000 0.13864 0.13865 3.13487 D20 -1.59447 -0.00026 0.00000 -0.12977 -0.12982 -1.72429 D21 1.94229 -0.00016 0.00000 -0.08678 -0.08792 1.85437 D22 0.22617 -0.00029 0.00000 -0.14710 -0.14821 0.07796 D23 0.15981 -0.00037 0.00000 -0.14434 -0.14438 0.01543 D24 -2.58661 -0.00028 0.00000 -0.10135 -0.10249 -2.68910 D25 1.98046 -0.00040 0.00000 -0.16167 -0.16278 1.81768 D26 2.84303 -0.00026 0.00000 -0.09292 -0.09191 2.75112 D27 0.09661 -0.00017 0.00000 -0.04993 -0.05001 0.04660 D28 -1.61951 -0.00029 0.00000 -0.11026 -0.11030 -1.72981 D29 0.70836 0.00023 0.00000 0.12982 0.12929 0.83765 D30 -1.42144 0.00035 0.00000 0.13217 0.13215 -1.28929 D31 2.89239 0.00025 0.00000 0.11767 0.11779 3.01017 D32 2.86514 0.00021 0.00000 0.11914 0.11867 2.98381 D33 0.73534 0.00033 0.00000 0.12150 0.12153 0.85687 D34 -1.23402 0.00023 0.00000 0.10699 0.10717 -1.12685 D35 -1.42066 0.00017 0.00000 0.11466 0.11374 -1.30692 D36 2.73273 0.00029 0.00000 0.11702 0.11660 2.84933 D37 0.76337 0.00019 0.00000 0.10251 0.10224 0.86560 D38 -0.99591 -0.00017 0.00000 -0.03760 -0.03642 -1.03232 D39 0.59395 -0.00005 0.00000 0.00886 0.00905 0.60300 D40 -2.94718 0.00010 0.00000 -0.00901 -0.00837 -2.95555 D41 1.97967 -0.00036 0.00000 -0.06414 -0.06350 1.91617 D42 -2.71366 -0.00024 0.00000 -0.01769 -0.01803 -2.73169 D43 0.02839 -0.00009 0.00000 -0.03555 -0.03545 -0.00706 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.257653 0.001800 NO RMS Displacement 0.072384 0.001200 NO Predicted change in Energy=-9.587916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503605 1.153968 0.109960 2 1 0 -0.137481 0.694440 0.861834 3 6 0 1.355162 0.382298 -0.652764 4 1 0 1.728732 0.724331 -1.613075 5 1 0 1.395863 -0.691786 -0.530373 6 6 0 3.196310 1.007755 0.192979 7 1 0 3.694161 0.362580 -0.520181 8 1 0 2.947652 0.522920 1.128102 9 6 0 3.309234 2.381684 0.107788 10 1 0 3.888822 2.836965 -0.686103 11 1 0 3.193473 3.005302 0.986020 12 6 0 0.597089 2.562285 0.096593 13 1 0 0.031952 3.114281 0.847540 14 6 0 1.536532 3.210066 -0.680583 15 1 0 1.838593 2.826316 -1.649094 16 1 0 1.717545 4.270085 -0.558521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089712 0.000000 3 C 1.379265 2.149284 0.000000 4 H 2.157399 3.099809 1.085696 0.000000 5 H 2.147779 2.492189 1.081801 1.813403 0.000000 6 C 2.697949 3.414629 2.120448 2.344343 2.579396 7 H 3.347091 4.086756 2.342837 2.277761 2.528630 8 H 2.721800 3.101348 2.393174 3.006723 2.575674 9 C 3.062490 3.910910 2.897305 2.864642 3.676201 10 H 3.863404 4.816393 3.527880 3.160458 4.323330 11 H 3.380874 4.055954 3.597937 3.755475 4.381702 12 C 1.411480 2.148030 2.426634 2.753480 3.408828 13 H 2.146930 2.425807 3.386078 3.826950 4.271421 14 C 2.432989 3.392601 2.833714 2.661833 3.907275 15 H 2.770056 3.841162 2.683207 2.105162 3.718143 16 H 3.410382 4.271272 3.905777 3.699268 4.972368 6 7 8 9 10 6 C 0.000000 7 H 1.082915 0.000000 8 H 1.082289 1.816541 0.000000 9 C 1.381192 2.149255 2.150997 0.000000 10 H 2.144381 2.487570 3.087385 1.083266 0.000000 11 H 2.149213 3.082744 2.498567 1.083324 1.818747 12 C 3.030149 3.848502 3.278439 2.718174 3.394638 13 H 3.857338 4.780616 3.910904 3.438678 4.159857 14 C 2.892775 3.576209 3.533179 2.109554 2.381702 15 H 2.922977 3.284445 3.774714 2.333906 2.265151 16 H 3.659822 4.379164 4.289418 2.558026 2.604718 11 12 13 14 15 11 H 0.000000 12 C 2.780028 0.000000 13 H 3.166429 1.089954 0.000000 14 C 2.359014 1.380643 2.146647 0.000000 15 H 2.968428 2.158349 3.095167 1.084674 0.000000 16 H 2.482669 2.145036 2.480749 1.082269 1.813415 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 -1.311511 0.606326 -0.277369 2 1 0 -1.941047 1.070021 -1.036409 3 6 0 -0.495631 1.377020 0.524343 4 1 0 -0.141291 1.021241 1.486944 5 1 0 -0.472384 2.454083 0.425920 6 6 0 1.379132 0.804613 -0.284307 7 1 0 1.845258 1.443331 0.455606 8 1 0 1.146213 1.304923 -1.215321 9 6 0 1.516197 -0.568492 -0.225264 10 1 0 2.083067 -1.030005 0.574192 11 1 0 1.435944 -1.174932 -1.119345 12 6 0 -1.191297 -0.799956 -0.291365 13 1 0 -1.725459 -1.345969 -1.068887 14 6 0 -0.260614 -1.446800 0.497049 15 1 0 0.008053 -1.078610 1.481311 16 1 0 -0.056016 -2.500348 0.357466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782280 3.8837922 2.4584545 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 144.0542167020 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995425 0.004537 0.002392 -0.095410 Ang= 10.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113029937481 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 -0.000235339 0.000507768 -0.000826753 2 1 0.000191702 -0.000853696 -0.000280155 3 6 -0.000951150 0.000956522 0.000747368 4 1 -0.000013647 -0.000338907 0.000133662 5 1 0.000017924 0.000124560 -0.000057398 6 6 0.000358773 -0.000746098 -0.001646855 7 1 0.000805797 0.000084735 0.000182240 8 1 0.000222870 0.000421409 0.000520440 9 6 0.000684932 -0.000376547 0.000664642 10 1 -0.000186470 0.000323033 0.000087795 11 1 -0.000176619 -0.000303104 0.000137971 12 6 0.000330733 0.000621983 0.000279037 13 1 0.000084656 0.000714586 -0.000259633 14 6 -0.001367351 -0.000966562 0.000898176 15 1 0.000329071 -0.000229034 -0.000042300 16 1 -0.000095883 0.000059352 -0.000538236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646855 RMS 0.000568858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117587 RMS 0.000390823 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 21 22 24 25 26 28 29 30 31 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11758 0.00175 0.00668 0.00937 0.00989 Eigenvalues --- 0.01435 0.01704 0.02384 0.02596 0.02693 Eigenvalues --- 0.02796 0.03132 0.03156 0.03683 0.03832 Eigenvalues --- 0.04450 0.05072 0.05096 0.05359 0.06077 Eigenvalues --- 0.06366 0.06684 0.07706 0.09420 0.09819 Eigenvalues --- 0.10948 0.11469 0.12164 0.23760 0.23823 Eigenvalues --- 0.23957 0.24132 0.24391 0.24837 0.25476 Eigenvalues --- 0.25891 0.26032 0.26282 0.39715 0.53761 Eigenvalues --- 0.55591 0.58006 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 0.63251 0.59582 0.16349 -0.15891 0.14371 D24 R2 D39 R14 D42 1 -0.12617 -0.12521 -0.12500 -0.12148 -0.11819 RFO step: Lambda0=5.534854945D-06 Lambda=-3.17649802D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02959050 RMS(Int)= 0.00047521 Iteration 2 RMS(Cart)= 0.00059969 RMS(Int)= 0.00016297 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00005 0.00000 -0.00007 -0.00007 2.05919 R2 2.60643 -0.00058 0.00000 0.00119 0.00118 2.60762 R3 2.66731 -0.00001 0.00000 -0.00001 0.00009 2.66740 R4 2.05167 -0.00023 0.00000 -0.00005 -0.00005 2.05162 R5 2.04431 -0.00013 0.00000 0.00031 0.00031 2.04462 R6 4.00707 0.00074 0.00000 -0.00901 -0.00902 3.99805 R7 2.04641 0.00020 0.00000 -0.00027 -0.00027 2.04614 R8 2.04523 0.00021 0.00000 0.00206 0.00206 2.04729 R9 2.61007 -0.00023 0.00000 0.00095 0.00085 2.61093 R10 2.04708 -0.00003 0.00000 -0.00082 -0.00082 2.04625 R11 2.04719 -0.00004 0.00000 0.00011 0.00011 2.04730 R12 3.98648 0.00067 0.00000 0.00724 0.00718 3.99366 R13 2.05972 0.00014 0.00000 -0.00076 -0.00076 2.05895 R14 2.60904 -0.00112 0.00000 -0.00150 -0.00140 2.60764 R15 2.04974 0.00021 0.00000 0.00200 0.00200 2.05174 R16 2.04519 -0.00002 0.00000 -0.00070 -0.00070 2.04449 A1 2.10464 -0.00085 0.00000 -0.00791 -0.00785 2.09679 A2 2.05584 0.00101 0.00000 0.01035 0.01039 2.06623 A3 2.10842 -0.00016 0.00000 -0.00200 -0.00212 2.10630 A4 2.12388 0.00009 0.00000 0.00201 0.00194 2.12582 A5 2.11315 -0.00018 0.00000 -0.00145 -0.00138 2.11177 A6 1.72186 0.00110 0.00000 0.02040 0.02018 1.74204 A7 1.98222 -0.00004 0.00000 -0.00444 -0.00448 1.97774 A8 1.53189 -0.00043 0.00000 -0.00479 -0.00485 1.52704 A9 1.78756 -0.00041 0.00000 -0.00689 -0.00673 1.78082 A10 1.53157 0.00076 0.00000 0.03008 0.03026 1.56182 A11 1.58379 0.00060 0.00000 -0.00856 -0.00823 1.57556 A12 1.91750 -0.00084 0.00000 -0.00045 -0.00120 1.91630 A13 1.99077 0.00021 0.00000 0.00239 0.00235 1.99313 A14 2.11115 0.00003 0.00000 0.00003 -0.00005 2.11110 A15 2.11495 -0.00038 0.00000 -0.00983 -0.00989 2.10506 A16 2.10252 0.00000 0.00000 0.00704 0.00697 2.10949 A17 2.11051 0.00003 0.00000 -0.00491 -0.00482 2.10569 A18 1.92300 0.00002 0.00000 -0.00340 -0.00414 1.91886 A19 1.99255 0.00001 0.00000 0.00086 0.00088 1.99343 A20 1.58148 -0.00015 0.00000 -0.01628 -0.01586 1.56562 A21 1.55792 0.00003 0.00000 0.01260 0.01285 1.57077 A22 2.05380 0.00111 0.00000 0.01188 0.01185 2.06565 A23 2.11593 -0.00073 0.00000 -0.01020 -0.01021 2.10572 A24 2.09788 -0.00037 0.00000 -0.00006 -0.00008 2.09780 A25 1.74892 0.00100 0.00000 -0.00200 -0.00240 1.74651 A26 1.53154 -0.00072 0.00000 -0.00557 -0.00554 1.52600 A27 1.77411 -0.00007 0.00000 0.00409 0.00436 1.77846 A28 2.12483 0.00030 0.00000 -0.00054 -0.00051 2.12432 A29 2.10582 -0.00036 0.00000 0.00552 0.00553 2.11135 A30 1.98302 -0.00004 0.00000 -0.00392 -0.00393 1.97909 D1 2.75432 -0.00027 0.00000 -0.01564 -0.01561 2.73871 D2 0.01350 0.00012 0.00000 -0.00300 -0.00301 0.01048 D3 -1.91032 -0.00007 0.00000 -0.00822 -0.00834 -1.91865 D4 -0.57207 -0.00020 0.00000 -0.01173 -0.01180 -0.58387 D5 2.97029 0.00019 0.00000 0.00090 0.00079 2.97109 D6 1.04648 -0.00001 0.00000 -0.00431 -0.00453 1.04195 D7 0.01274 -0.00008 0.00000 -0.01019 -0.01020 0.00254 D8 2.96594 -0.00003 0.00000 -0.00044 -0.00054 2.96540 D9 -2.94909 0.00005 0.00000 -0.01215 -0.01208 -2.96117 D10 0.00411 0.00010 0.00000 -0.00240 -0.00242 0.00169 D11 -3.10649 0.00004 0.00000 0.04041 0.04040 -3.06609 D12 1.18610 -0.00015 0.00000 0.03780 0.03790 1.22400 D13 -0.97328 0.00022 0.00000 0.05247 0.05259 -0.92070 D14 -0.98199 0.00012 0.00000 0.04269 0.04262 -0.93937 D15 -2.97259 -0.00007 0.00000 0.04008 0.04012 -2.93247 D16 1.15121 0.00030 0.00000 0.05475 0.05481 1.20602 D17 1.00167 -0.00004 0.00000 0.03669 0.03664 1.03831 D18 -0.98893 -0.00023 0.00000 0.03409 0.03413 -0.95479 D19 3.13487 0.00015 0.00000 0.04875 0.04883 -3.09949 D20 -1.72429 -0.00003 0.00000 -0.04561 -0.04540 -1.76969 D21 1.85437 -0.00014 0.00000 -0.05381 -0.05381 1.80056 D22 0.07796 -0.00021 0.00000 -0.06500 -0.06484 0.01313 D23 0.01543 0.00037 0.00000 -0.00809 -0.00807 0.00736 D24 -2.68910 0.00027 0.00000 -0.01629 -0.01648 -2.70558 D25 1.81768 0.00019 0.00000 -0.02748 -0.02751 1.79017 D26 2.75112 0.00000 0.00000 -0.02925 -0.02906 2.72207 D27 0.04660 -0.00011 0.00000 -0.03746 -0.03747 0.00913 D28 -1.72981 -0.00018 0.00000 -0.04865 -0.04849 -1.77830 D29 0.83765 0.00041 0.00000 0.06113 0.06118 0.89883 D30 -1.28929 0.00017 0.00000 0.06286 0.06286 -1.22643 D31 3.01017 0.00037 0.00000 0.06783 0.06784 3.07801 D32 2.98381 0.00034 0.00000 0.06074 0.06086 3.04467 D33 0.85687 0.00011 0.00000 0.06247 0.06254 0.91941 D34 -1.12685 0.00030 0.00000 0.06743 0.06752 -1.05933 D35 -1.30692 0.00036 0.00000 0.06182 0.06183 -1.24508 D36 2.84933 0.00012 0.00000 0.06355 0.06352 2.91284 D37 0.86560 0.00032 0.00000 0.06852 0.06849 0.93410 D38 -1.03232 0.00009 0.00000 -0.00855 -0.00829 -1.04062 D39 0.60300 -0.00008 0.00000 -0.01660 -0.01653 0.58646 D40 -2.95555 -0.00037 0.00000 -0.01446 -0.01426 -2.96982 D41 1.91617 0.00030 0.00000 0.00268 0.00279 1.91896 D42 -2.73169 0.00013 0.00000 -0.00536 -0.00545 -2.73715 D43 -0.00706 -0.00017 0.00000 -0.00323 -0.00318 -0.01024 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.087188 0.001800 NO RMS Displacement 0.029596 0.001200 NO Predicted change in Energy=-1.676133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498512 1.165646 0.121245 2 1 0 -0.140448 0.703011 0.872970 3 6 0 1.350118 0.388778 -0.637268 4 1 0 1.714517 0.717561 -1.605667 5 1 0 1.390460 -0.684484 -0.506369 6 6 0 3.208886 1.001328 0.166381 7 1 0 3.717042 0.387066 -0.566319 8 1 0 2.982181 0.489890 1.094146 9 6 0 3.304180 2.379137 0.127651 10 1 0 3.884100 2.874477 -0.641018 11 1 0 3.162003 2.968006 1.025836 12 6 0 0.592894 2.573775 0.095329 13 1 0 0.024933 3.144037 0.829729 14 6 0 1.537631 3.201125 -0.690825 15 1 0 1.847970 2.790976 -1.647009 16 1 0 1.722264 4.263163 -0.598691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089675 0.000000 3 C 1.379891 2.145076 0.000000 4 H 2.159091 3.095925 1.085671 0.000000 5 H 2.147662 2.484231 1.081968 1.810856 0.000000 6 C 2.715725 3.436030 2.115676 2.335341 2.569286 7 H 3.381992 4.129359 2.367988 2.280259 2.562186 8 H 2.751689 3.137699 2.381522 2.991287 2.544480 9 C 3.056857 3.902610 2.892228 2.879628 3.667435 10 H 3.868249 4.817096 3.549616 3.207792 4.347709 11 H 3.340804 4.007463 3.563882 3.752936 4.338975 12 C 1.411526 2.154593 2.425757 2.756258 3.407991 13 H 2.154125 2.447003 3.391113 3.830617 4.278714 14 C 2.425366 3.391456 2.819100 2.652605 3.892768 15 H 2.754898 3.829321 2.652921 2.078117 3.686353 16 H 3.407416 4.279037 3.892407 3.685831 4.959620 6 7 8 9 10 6 C 0.000000 7 H 1.082769 0.000000 8 H 1.083380 1.818718 0.000000 9 C 1.381643 2.149511 2.146404 0.000000 10 H 2.148603 2.494134 3.083911 1.082830 0.000000 11 H 2.146785 3.082901 2.485571 1.083383 1.818948 12 C 3.053039 3.870371 3.323989 2.718455 3.385951 13 H 3.894713 4.814718 3.982428 3.439687 4.138710 14 C 2.892577 3.561497 3.552977 2.113353 2.369619 15 H 2.888480 3.231115 3.754380 2.332290 2.272623 16 H 3.665371 4.359394 4.323272 2.565070 2.569781 11 12 13 14 15 11 H 0.000000 12 C 2.760721 0.000000 13 H 3.148119 1.089551 0.000000 14 C 2.374838 1.379904 2.145600 0.000000 15 H 2.983643 2.158271 3.095536 1.085735 0.000000 16 H 2.527720 2.147364 2.484704 1.081898 1.811658 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 -1.266070 0.696637 -0.283889 2 1 0 -1.857456 1.211625 -1.040487 3 6 0 -0.390291 1.406062 0.512244 4 1 0 -0.070650 1.036338 1.481684 5 1 0 -0.284028 2.477571 0.406270 6 6 0 1.449539 0.701902 -0.259292 7 1 0 1.973736 1.269808 0.499055 8 1 0 1.276931 1.244969 -1.180702 9 6 0 1.463220 -0.679635 -0.248904 10 1 0 1.993343 -1.224139 0.522462 11 1 0 1.309983 -1.240320 -1.163162 12 6 0 -1.254740 -0.714840 -0.287005 13 1 0 -1.836008 -1.235274 -1.047529 14 6 0 -0.368696 -1.412951 0.507793 15 1 0 -0.059557 -1.041749 1.480141 16 1 0 -0.244071 -2.481878 0.396588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4004925 3.8653184 2.4562143 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 144.0479304116 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999275 0.000064 -0.000474 0.038056 Ang= 4.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112864297453 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000024366 0.000312539 -0.000162787 2 1 0.000057588 0.000071073 0.000018650 3 6 0.000112182 -0.000023359 0.000146406 4 1 -0.000001152 0.000035820 0.000107029 5 1 -0.000071560 0.000042098 0.000036427 6 6 -0.000144734 -0.000238864 -0.000092399 7 1 -0.000045850 0.000031903 -0.000039937 8 1 0.000018320 -0.000044494 -0.000035556 9 6 -0.000005177 0.000182581 0.000005635 10 1 0.000076353 0.000023127 0.000045606 11 1 -0.000063194 0.000002931 -0.000025868 12 6 0.000032311 -0.000511641 -0.000030656 13 1 0.000029310 0.000011955 -0.000004450 14 6 0.000064729 0.000021308 0.000043212 15 1 0.000012998 0.000041976 0.000052962 16 1 -0.000096491 0.000041047 -0.000064276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511641 RMS 0.000113790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389360 RMS 0.000067118 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 21 22 23 24 25 26 28 29 30 31 32 33 34 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11717 0.00158 0.00752 0.00906 0.00992 Eigenvalues --- 0.01537 0.01694 0.02376 0.02627 0.02694 Eigenvalues --- 0.02800 0.03139 0.03162 0.03704 0.03820 Eigenvalues --- 0.04441 0.05073 0.05100 0.05357 0.06089 Eigenvalues --- 0.06364 0.06712 0.07699 0.09469 0.09853 Eigenvalues --- 0.11007 0.11488 0.12219 0.23760 0.23824 Eigenvalues --- 0.23961 0.24133 0.24391 0.24839 0.25480 Eigenvalues --- 0.25894 0.26032 0.26282 0.39805 0.53962 Eigenvalues --- 0.55671 0.58294 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 -0.63202 -0.59700 -0.16176 0.15944 -0.14347 D24 R2 D39 R14 D42 1 0.12963 0.12793 0.11989 0.11987 0.10981 RFO step: Lambda0=3.453839371D-07 Lambda=-9.86202426D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706586 RMS(Int)= 0.00002746 Iteration 2 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 -0.00005 0.00000 0.00008 0.00008 2.05926 R2 2.60762 -0.00014 0.00000 -0.00051 -0.00050 2.60711 R3 2.66740 -0.00039 0.00000 -0.00100 -0.00100 2.66640 R4 2.05162 -0.00009 0.00000 -0.00021 -0.00021 2.05141 R5 2.04462 -0.00004 0.00000 -0.00019 -0.00019 2.04443 R6 3.99805 -0.00019 0.00000 -0.00146 -0.00147 3.99658 R7 2.04614 -0.00001 0.00000 0.00004 0.00004 2.04618 R8 2.04729 -0.00001 0.00000 -0.00011 -0.00011 2.04718 R9 2.61093 0.00021 0.00000 0.00007 0.00006 2.61099 R10 2.04625 0.00002 0.00000 -0.00008 -0.00008 2.04617 R11 2.04730 -0.00001 0.00000 -0.00014 -0.00014 2.04715 R12 3.99366 -0.00002 0.00000 0.00343 0.00342 3.99708 R13 2.05895 -0.00001 0.00000 0.00034 0.00034 2.05929 R14 2.60764 -0.00001 0.00000 -0.00044 -0.00043 2.60721 R15 2.05174 -0.00006 0.00000 -0.00033 -0.00033 2.05142 R16 2.04449 0.00002 0.00000 0.00001 0.00001 2.04450 A1 2.09679 0.00003 0.00000 0.00032 0.00033 2.09711 A2 2.06623 -0.00006 0.00000 -0.00135 -0.00135 2.06488 A3 2.10630 0.00003 0.00000 0.00085 0.00084 2.10715 A4 2.12582 -0.00006 0.00000 -0.00147 -0.00147 2.12435 A5 2.11177 0.00001 0.00000 -0.00010 -0.00010 2.11167 A6 1.74204 0.00001 0.00000 0.00178 0.00176 1.74380 A7 1.97774 0.00004 0.00000 0.00146 0.00146 1.97920 A8 1.52704 -0.00002 0.00000 -0.00284 -0.00284 1.52420 A9 1.78082 0.00001 0.00000 0.00109 0.00110 1.78192 A10 1.56182 0.00002 0.00000 0.00194 0.00196 1.56379 A11 1.57556 -0.00006 0.00000 -0.00427 -0.00425 1.57131 A12 1.91630 0.00002 0.00000 0.00210 0.00205 1.91835 A13 1.99313 -0.00001 0.00000 -0.00040 -0.00040 1.99273 A14 2.11110 0.00001 0.00000 -0.00062 -0.00062 2.11048 A15 2.10506 0.00000 0.00000 0.00100 0.00100 2.10606 A16 2.10949 0.00004 0.00000 0.00087 0.00088 2.11037 A17 2.10569 -0.00002 0.00000 0.00012 0.00012 2.10581 A18 1.91886 -0.00008 0.00000 -0.00119 -0.00123 1.91762 A19 1.99343 -0.00001 0.00000 -0.00033 -0.00033 1.99309 A20 1.56562 0.00004 0.00000 -0.00226 -0.00224 1.56338 A21 1.57077 0.00003 0.00000 0.00180 0.00182 1.57259 A22 2.06565 -0.00003 0.00000 -0.00038 -0.00037 2.06528 A23 2.10572 0.00013 0.00000 0.00142 0.00141 2.10713 A24 2.09780 -0.00009 0.00000 -0.00117 -0.00116 2.09664 A25 1.74651 -0.00007 0.00000 -0.00336 -0.00337 1.74314 A26 1.52600 0.00002 0.00000 0.00014 0.00014 1.52614 A27 1.77846 0.00009 0.00000 0.00235 0.00236 1.78082 A28 2.12432 0.00000 0.00000 0.00065 0.00064 2.12496 A29 2.11135 0.00000 0.00000 0.00038 0.00039 2.11174 A30 1.97909 -0.00002 0.00000 -0.00060 -0.00060 1.97850 D1 2.73871 0.00004 0.00000 0.00251 0.00252 2.74123 D2 0.01048 0.00004 0.00000 0.00249 0.00249 0.01297 D3 -1.91865 0.00002 0.00000 -0.00006 -0.00007 -1.91872 D4 -0.58387 0.00004 0.00000 0.00122 0.00122 -0.58265 D5 2.97109 0.00004 0.00000 0.00120 0.00119 2.97228 D6 1.04195 0.00002 0.00000 -0.00136 -0.00137 1.04058 D7 0.00254 -0.00001 0.00000 -0.00215 -0.00215 0.00038 D8 2.96540 0.00001 0.00000 -0.00304 -0.00304 2.96236 D9 -2.96117 -0.00002 0.00000 -0.00105 -0.00104 -2.96221 D10 0.00169 0.00000 0.00000 -0.00193 -0.00193 -0.00024 D11 -3.06609 0.00005 0.00000 0.01329 0.01329 -3.05280 D12 1.22400 0.00006 0.00000 0.01365 0.01365 1.23765 D13 -0.92070 0.00008 0.00000 0.01390 0.01391 -0.90679 D14 -0.93937 -0.00001 0.00000 0.01140 0.01139 -0.92798 D15 -2.93247 0.00000 0.00000 0.01176 0.01176 -2.92071 D16 1.20602 0.00002 0.00000 0.01201 0.01201 1.21803 D17 1.03831 0.00003 0.00000 0.01234 0.01233 1.05064 D18 -0.95479 0.00004 0.00000 0.01270 0.01270 -0.94210 D19 -3.09949 0.00006 0.00000 0.01295 0.01295 -3.08654 D20 -1.76969 -0.00008 0.00000 -0.01219 -0.01218 -1.78187 D21 1.80056 -0.00009 0.00000 -0.01391 -0.01392 1.78664 D22 0.01313 -0.00006 0.00000 -0.01543 -0.01544 -0.00231 D23 0.00736 -0.00003 0.00000 -0.00859 -0.00859 -0.00123 D24 -2.70558 -0.00005 0.00000 -0.01031 -0.01032 -2.71591 D25 1.79017 -0.00002 0.00000 -0.01184 -0.01184 1.77833 D26 2.72207 -0.00001 0.00000 -0.00873 -0.00872 2.71335 D27 0.00913 -0.00003 0.00000 -0.01045 -0.01045 -0.00132 D28 -1.77830 0.00000 0.00000 -0.01198 -0.01197 -1.79028 D29 0.89883 -0.00005 0.00000 0.01188 0.01187 0.91070 D30 -1.22643 -0.00005 0.00000 0.01139 0.01139 -1.21504 D31 3.07801 -0.00004 0.00000 0.01187 0.01187 3.08988 D32 3.04467 -0.00001 0.00000 0.01159 0.01159 3.05626 D33 0.91941 0.00000 0.00000 0.01110 0.01110 0.93051 D34 -1.05933 0.00001 0.00000 0.01158 0.01158 -1.04775 D35 -1.24508 -0.00002 0.00000 0.01125 0.01125 -1.23384 D36 2.91284 -0.00001 0.00000 0.01076 0.01076 2.92360 D37 0.93410 -0.00001 0.00000 0.01124 0.01124 0.94534 D38 -1.04062 -0.00002 0.00000 -0.00048 -0.00047 -1.04108 D39 0.58646 -0.00004 0.00000 -0.00229 -0.00229 0.58418 D40 -2.96982 -0.00008 0.00000 -0.00117 -0.00116 -2.97098 D41 1.91896 0.00001 0.00000 -0.00129 -0.00129 1.91767 D42 -2.73715 -0.00001 0.00000 -0.00310 -0.00311 -2.74025 D43 -0.01024 -0.00006 0.00000 -0.00198 -0.00198 -0.01222 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.023801 0.001800 NO RMS Displacement 0.007065 0.001200 NO Predicted change in Energy=-4.779551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499146 1.167329 0.123018 2 1 0 -0.138487 0.708576 0.878298 3 6 0 1.349027 0.387001 -0.633391 4 1 0 1.712470 0.713529 -1.602785 5 1 0 1.387843 -0.685791 -0.499053 6 6 0 3.210511 1.000769 0.160944 7 1 0 3.717596 0.394212 -0.578914 8 1 0 2.988533 0.480321 1.084767 9 6 0 3.302585 2.379093 0.133139 10 1 0 3.884779 2.882495 -0.628483 11 1 0 3.153006 2.960936 1.034603 12 6 0 0.593641 2.574825 0.092274 13 1 0 0.025655 3.147411 0.825111 14 6 0 1.538174 3.200980 -0.694676 15 1 0 1.851521 2.788199 -1.648547 16 1 0 1.721245 4.263604 -0.606184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089715 0.000000 3 C 1.379625 2.145067 0.000000 4 H 2.157889 3.095454 1.085558 0.000000 5 H 2.147279 2.484157 1.081867 1.811547 0.000000 6 C 2.716740 3.437406 2.114899 2.331817 2.569474 7 H 3.383613 4.134207 2.369206 2.273941 2.569150 8 H 2.755719 3.142131 2.376711 2.984235 2.535846 9 C 3.054135 3.897033 2.893507 2.883747 3.668707 10 H 3.868987 4.814871 3.557745 3.220653 4.357075 11 H 3.330313 3.991426 3.558326 3.752572 4.332034 12 C 1.410999 2.153307 2.425649 2.754891 3.407644 13 H 2.153567 2.444930 3.390929 3.829334 4.278130 14 C 2.425683 3.390799 2.820994 2.653762 3.894593 15 H 2.755826 3.830132 2.654956 2.079827 3.688487 16 H 3.407665 4.277910 3.894527 3.687319 4.961768 6 7 8 9 10 6 C 0.000000 7 H 1.082791 0.000000 8 H 1.083323 1.818455 0.000000 9 C 1.381676 2.149187 2.146988 0.000000 10 H 2.149122 2.494386 3.083654 1.082789 0.000000 11 H 2.146822 3.083873 2.486568 1.083307 1.818653 12 C 3.054566 3.868418 3.332791 2.716314 3.383155 13 H 3.897755 4.814750 3.994926 3.436191 4.132306 14 C 2.893048 3.555450 3.559767 2.115165 2.369044 15 H 2.883751 3.218311 3.753679 2.333958 2.276744 16 H 3.667764 4.354120 4.333424 2.568778 2.566874 11 12 13 14 15 11 H 0.000000 12 C 2.754526 0.000000 13 H 3.139901 1.089731 0.000000 14 C 2.378173 1.379674 2.144839 0.000000 15 H 2.987138 2.158297 3.095449 1.085562 0.000000 16 H 2.537531 2.147396 2.483851 1.081904 1.811164 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 -1.259912 0.705345 -0.285476 2 1 0 -1.845844 1.221804 -1.045366 3 6 0 -0.380073 1.410675 0.509355 4 1 0 -0.064427 1.039882 1.479569 5 1 0 -0.266670 2.481093 0.400815 6 6 0 1.456596 0.690846 -0.253069 7 1 0 1.983410 1.246130 0.512804 8 1 0 1.293740 1.244636 -1.169793 9 6 0 1.456244 -0.690829 -0.254848 10 1 0 1.983749 -1.248253 0.508990 11 1 0 1.291868 -1.241929 -1.172902 12 6 0 -1.259863 -0.705654 -0.284931 13 1 0 -1.845350 -1.223126 -1.044497 14 6 0 -0.379745 -1.410319 0.510268 15 1 0 -0.064601 -1.039945 1.480811 16 1 0 -0.265358 -2.480675 0.401779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983951 3.8668455 2.4558252 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 144.0492081726 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000137 0.000065 0.003934 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860541691 A.U. after 14 cycles NFock= 13 Conv=0.16D-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 -0.000107789 -0.000209196 0.000077944 2 1 0.000001935 -0.000038690 -0.000018808 3 6 -0.000092574 0.000082163 -0.000082778 4 1 0.000004628 -0.000070965 -0.000063614 5 1 0.000009939 0.000006907 0.000010772 6 6 0.000147087 0.000027007 0.000078890 7 1 0.000022553 0.000028758 -0.000016904 8 1 -0.000017249 0.000026822 0.000020743 9 6 0.000090931 -0.000104010 -0.000008755 10 1 -0.000012470 -0.000010798 -0.000015704 11 1 -0.000012378 0.000002479 0.000004689 12 6 0.000032315 0.000278577 0.000041562 13 1 -0.000009919 -0.000003461 -0.000014210 14 6 -0.000060137 -0.000009438 -0.000039067 15 1 0.000044201 -0.000006092 0.000011801 16 1 -0.000041073 -0.000000062 0.000013438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278577 RMS 0.000070162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209181 RMS 0.000037063 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 22 23 24 25 26 29 30 31 32 33 34 35 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11799 0.00158 0.00728 0.00910 0.00995 Eigenvalues --- 0.01525 0.01695 0.02376 0.02648 0.02707 Eigenvalues --- 0.02802 0.03143 0.03167 0.03714 0.03814 Eigenvalues --- 0.04436 0.05068 0.05123 0.05354 0.06096 Eigenvalues --- 0.06366 0.06710 0.07705 0.09501 0.09909 Eigenvalues --- 0.11060 0.11500 0.12275 0.23761 0.23824 Eigenvalues --- 0.23965 0.24134 0.24393 0.24840 0.25484 Eigenvalues --- 0.25897 0.26033 0.26279 0.39978 0.54120 Eigenvalues --- 0.55738 0.58588 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 -0.62717 -0.60111 -0.16103 0.16021 -0.14126 D24 R2 D39 R14 D42 1 0.13182 0.12866 0.12368 0.12001 0.11015 RFO step: Lambda0=2.514221978D-07 Lambda=-1.07011550D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081008 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00000 0.00000 -0.00010 -0.00010 2.05916 R2 2.60711 0.00005 0.00000 0.00027 0.00027 2.60738 R3 2.66640 0.00021 0.00000 0.00031 0.00031 2.66671 R4 2.05141 0.00004 0.00000 0.00001 0.00001 2.05142 R5 2.04443 -0.00001 0.00000 0.00014 0.00014 2.04458 R6 3.99658 0.00015 0.00000 -0.00042 -0.00042 3.99616 R7 2.04618 0.00001 0.00000 0.00001 0.00001 2.04619 R8 2.04718 0.00001 0.00000 -0.00001 -0.00001 2.04717 R9 2.61099 -0.00006 0.00000 0.00012 0.00012 2.61111 R10 2.04617 0.00000 0.00000 0.00001 0.00001 2.04619 R11 2.04715 0.00001 0.00000 0.00004 0.00004 2.04720 R12 3.99708 0.00009 0.00000 -0.00065 -0.00065 3.99643 R13 2.05929 -0.00001 0.00000 -0.00015 -0.00015 2.05914 R14 2.60721 0.00000 0.00000 0.00015 0.00015 2.60735 R15 2.05142 0.00000 0.00000 0.00001 0.00001 2.05142 R16 2.04450 -0.00001 0.00000 0.00002 0.00002 2.04452 A1 2.09711 -0.00002 0.00000 -0.00033 -0.00033 2.09678 A2 2.06488 0.00006 0.00000 0.00077 0.00077 2.06565 A3 2.10715 -0.00004 0.00000 -0.00042 -0.00042 2.10673 A4 2.12435 0.00005 0.00000 0.00114 0.00114 2.12549 A5 2.11167 -0.00003 0.00000 -0.00068 -0.00068 2.11099 A6 1.74380 0.00003 0.00000 0.00035 0.00035 1.74415 A7 1.97920 -0.00002 0.00000 -0.00079 -0.00079 1.97841 A8 1.52420 0.00000 0.00000 0.00137 0.00137 1.52558 A9 1.78192 -0.00002 0.00000 -0.00076 -0.00076 1.78116 A10 1.56379 0.00002 0.00000 0.00037 0.00037 1.56416 A11 1.57131 0.00002 0.00000 0.00076 0.00076 1.57208 A12 1.91835 -0.00003 0.00000 -0.00044 -0.00045 1.91791 A13 1.99273 0.00002 0.00000 0.00062 0.00062 1.99335 A14 2.11048 -0.00002 0.00000 -0.00050 -0.00050 2.10997 A15 2.10606 -0.00001 0.00000 -0.00032 -0.00032 2.10574 A16 2.11037 -0.00001 0.00000 -0.00029 -0.00029 2.11008 A17 2.10581 0.00000 0.00000 -0.00011 -0.00011 2.10569 A18 1.91762 0.00003 0.00000 0.00019 0.00019 1.91781 A19 1.99309 0.00001 0.00000 0.00034 0.00034 1.99344 A20 1.56338 -0.00001 0.00000 0.00041 0.00041 1.56379 A21 1.57259 -0.00003 0.00000 -0.00040 -0.00040 1.57220 A22 2.06528 0.00002 0.00000 0.00023 0.00023 2.06551 A23 2.10713 -0.00004 0.00000 -0.00035 -0.00035 2.10679 A24 2.09664 0.00002 0.00000 0.00022 0.00022 2.09686 A25 1.74314 0.00005 0.00000 0.00078 0.00078 1.74392 A26 1.52614 -0.00006 0.00000 -0.00085 -0.00085 1.52529 A27 1.78082 0.00001 0.00000 0.00042 0.00042 1.78124 A28 2.12496 0.00003 0.00000 0.00009 0.00009 2.12505 A29 2.11174 -0.00004 0.00000 -0.00049 -0.00049 2.11125 A30 1.97850 0.00001 0.00000 0.00026 0.00026 1.97875 D1 2.74123 -0.00004 0.00000 -0.00206 -0.00206 2.73917 D2 0.01297 -0.00001 0.00000 -0.00093 -0.00093 0.01204 D3 -1.91872 0.00000 0.00000 0.00003 0.00003 -1.91869 D4 -0.58265 -0.00004 0.00000 -0.00189 -0.00189 -0.58454 D5 2.97228 -0.00001 0.00000 -0.00076 -0.00076 2.97152 D6 1.04058 0.00000 0.00000 0.00021 0.00021 1.04080 D7 0.00038 -0.00002 0.00000 -0.00055 -0.00055 -0.00016 D8 2.96236 -0.00001 0.00000 0.00013 0.00013 2.96249 D9 -2.96221 -0.00001 0.00000 -0.00061 -0.00061 -2.96282 D10 -0.00024 -0.00001 0.00000 0.00007 0.00007 -0.00017 D11 -3.05280 -0.00002 0.00000 -0.00109 -0.00109 -3.05389 D12 1.23765 -0.00004 0.00000 -0.00171 -0.00171 1.23594 D13 -0.90679 -0.00004 0.00000 -0.00158 -0.00158 -0.90837 D14 -0.92798 0.00004 0.00000 0.00033 0.00033 -0.92764 D15 -2.92071 0.00001 0.00000 -0.00029 -0.00029 -2.92100 D16 1.21803 0.00002 0.00000 -0.00016 -0.00016 1.21788 D17 1.05064 0.00001 0.00000 -0.00021 -0.00021 1.05042 D18 -0.94210 -0.00001 0.00000 -0.00083 -0.00083 -0.94293 D19 -3.08654 -0.00001 0.00000 -0.00071 -0.00071 -3.08724 D20 -1.78187 0.00001 0.00000 0.00111 0.00111 -1.78076 D21 1.78664 0.00001 0.00000 0.00120 0.00120 1.78784 D22 -0.00231 0.00002 0.00000 0.00162 0.00162 -0.00069 D23 -0.00123 0.00001 0.00000 0.00102 0.00102 -0.00021 D24 -2.71591 0.00000 0.00000 0.00110 0.00110 -2.71480 D25 1.77833 0.00001 0.00000 0.00153 0.00153 1.77986 D26 2.71335 0.00001 0.00000 0.00062 0.00062 2.71397 D27 -0.00132 0.00000 0.00000 0.00070 0.00070 -0.00063 D28 -1.79028 0.00001 0.00000 0.00113 0.00113 -1.78915 D29 0.91070 0.00002 0.00000 -0.00122 -0.00122 0.90948 D30 -1.21504 0.00000 0.00000 -0.00121 -0.00121 -1.21625 D31 3.08988 0.00000 0.00000 -0.00130 -0.00130 3.08858 D32 3.05626 0.00001 0.00000 -0.00131 -0.00131 3.05494 D33 0.93051 -0.00001 0.00000 -0.00130 -0.00130 0.92921 D34 -1.04775 -0.00001 0.00000 -0.00140 -0.00140 -1.04915 D35 -1.23384 0.00002 0.00000 -0.00097 -0.00097 -1.23481 D36 2.92360 0.00000 0.00000 -0.00096 -0.00096 2.92265 D37 0.94534 0.00000 0.00000 -0.00105 -0.00105 0.94429 D38 -1.04108 0.00002 0.00000 0.00035 0.00035 -1.04073 D39 0.58418 -0.00001 0.00000 -0.00016 -0.00016 0.58402 D40 -2.97098 -0.00002 0.00000 -0.00052 -0.00052 -2.97150 D41 1.91767 0.00002 0.00000 0.00104 0.00104 1.91872 D42 -2.74025 -0.00001 0.00000 0.00053 0.00053 -2.73972 D43 -0.01222 -0.00001 0.00000 0.00017 0.00017 -0.01205 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002738 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-4.093236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498808 1.167326 0.122976 2 1 0 -0.138872 0.707582 0.877533 3 6 0 1.349241 0.387653 -0.633745 4 1 0 1.712153 0.713102 -1.603707 5 1 0 1.388333 -0.685161 -0.499059 6 6 0 3.210431 1.000626 0.161306 7 1 0 3.717947 0.393813 -0.578055 8 1 0 2.988203 0.481241 1.085658 9 6 0 3.302865 2.378967 0.132470 10 1 0 3.884891 2.881396 -0.629932 11 1 0 3.153947 2.961398 1.033692 12 6 0 0.593349 2.574994 0.092763 13 1 0 0.024837 3.147523 0.825118 14 6 0 1.538285 3.201025 -0.693938 15 1 0 1.851893 2.788289 -1.647748 16 1 0 1.720934 4.263714 -0.605210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089659 0.000000 3 C 1.379766 2.144947 0.000000 4 H 2.158694 3.095623 1.085564 0.000000 5 H 2.147066 2.483363 1.081943 1.811145 0.000000 6 C 2.717013 3.437541 2.114679 2.332975 2.568657 7 H 3.384172 4.134276 2.369368 2.275327 2.568565 8 H 2.755823 3.142156 2.377246 2.985757 2.536022 9 C 3.054653 3.897975 2.892933 2.884403 3.667853 10 H 3.869169 4.815453 3.556443 3.220330 4.355486 11 H 3.331345 3.993336 3.558295 3.753595 4.331756 12 C 1.411163 2.153890 2.425623 2.756152 3.407472 13 H 2.153795 2.445989 3.391049 3.830487 4.278088 14 C 2.425653 3.391112 2.820359 2.654745 3.893958 15 H 2.755689 3.830083 2.654037 2.080353 3.687714 16 H 3.407560 4.278257 3.893946 3.688348 4.961175 6 7 8 9 10 6 C 0.000000 7 H 1.082797 0.000000 8 H 1.083316 1.818821 0.000000 9 C 1.381738 2.148947 2.146845 0.000000 10 H 2.149011 2.493718 3.083511 1.082795 0.000000 11 H 2.146829 3.083556 2.486232 1.083330 1.818880 12 C 3.054906 3.869193 3.332411 2.716888 3.383846 13 H 3.898439 4.815690 3.994806 3.437427 4.133764 14 C 2.892969 3.555952 3.558996 2.114822 2.369139 15 H 2.883408 3.218682 3.753023 2.332818 2.275456 16 H 3.667954 4.354874 4.332678 2.568841 2.567902 11 12 13 14 15 11 H 0.000000 12 C 2.755234 0.000000 13 H 3.141571 1.089651 0.000000 14 C 2.377496 1.379752 2.144975 0.000000 15 H 2.985872 2.158426 3.095520 1.085567 0.000000 16 H 2.536839 2.147181 2.483639 1.081915 1.811329 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 -1.259849 0.706186 -0.285230 2 1 0 -1.845608 1.223882 -1.044332 3 6 0 -0.378905 1.410378 0.509630 4 1 0 -0.063767 1.040626 1.480414 5 1 0 -0.264562 2.480720 0.400572 6 6 0 1.456934 0.690108 -0.253766 7 1 0 1.984712 1.245408 0.511440 8 1 0 1.293933 1.242837 -1.171096 9 6 0 1.456041 -0.691630 -0.254306 10 1 0 1.983226 -1.248310 0.510303 11 1 0 1.291745 -1.243394 -1.172003 12 6 0 -1.260641 -0.704976 -0.285015 13 1 0 -1.847142 -1.222107 -1.043917 14 6 0 -0.380390 -1.409980 0.509872 15 1 0 -0.064557 -1.039726 1.480241 16 1 0 -0.267119 -2.480454 0.401267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992904 3.8660641 2.4556951 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 144.0471456143 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000072 0.000295 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860218171 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 0.000021662 0.000042831 -0.000031871 2 1 -0.000000647 0.000016978 0.000005363 3 6 -0.000008355 -0.000047053 0.000002019 4 1 -0.000001519 0.000022935 0.000019465 5 1 -0.000001829 -0.000001072 -0.000001610 6 6 0.000012933 0.000003285 -0.000004077 7 1 -0.000001804 -0.000013523 0.000003699 8 1 -0.000007563 -0.000007725 0.000000626 9 6 -0.000001357 0.000001355 -0.000002053 10 1 0.000001667 0.000009285 0.000007098 11 1 0.000008498 0.000007758 -0.000005709 12 6 -0.000009577 -0.000035796 0.000008917 13 1 -0.000003836 -0.000002233 0.000007964 14 6 -0.000003664 -0.000010910 -0.000000905 15 1 0.000003801 0.000015705 -0.000005363 16 1 -0.000008408 -0.000001821 -0.000003564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047053 RMS 0.000014222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039971 RMS 0.000008170 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 22 23 24 25 26 29 30 31 32 33 34 35 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11792 -0.00101 0.00756 0.00884 0.00997 Eigenvalues --- 0.01508 0.01695 0.02415 0.02684 0.02748 Eigenvalues --- 0.02822 0.03146 0.03173 0.03775 0.03906 Eigenvalues --- 0.04433 0.05068 0.05193 0.05354 0.06107 Eigenvalues --- 0.06375 0.06669 0.07706 0.09523 0.09981 Eigenvalues --- 0.11092 0.11549 0.12344 0.23761 0.23824 Eigenvalues --- 0.23974 0.24134 0.24401 0.24843 0.25490 Eigenvalues --- 0.25902 0.26035 0.26276 0.40182 0.54256 Eigenvalues --- 0.55852 0.58846 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 0.62908 0.59874 0.16250 -0.16062 0.14093 D24 R2 D39 R14 D42 1 -0.13308 -0.12964 -0.12493 -0.12012 -0.11001 RFO step: Lambda0=4.345251242D-11 Lambda=-1.01203511D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08108791 RMS(Int)= 0.00346365 Iteration 2 RMS(Cart)= 0.00423388 RMS(Int)= 0.00112506 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00112505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 0.00000 0.00248 0.00248 2.06164 R2 2.60738 0.00000 0.00000 -0.00116 -0.00090 2.60648 R3 2.66671 -0.00004 0.00000 -0.00955 -0.00891 2.65780 R4 2.05142 -0.00001 0.00000 -0.00238 -0.00238 2.04904 R5 2.04458 0.00000 0.00000 -0.00059 -0.00059 2.04399 R6 3.99616 0.00000 0.00000 -0.04734 -0.04736 3.94880 R7 2.04619 0.00000 0.00000 0.00206 0.00206 2.04825 R8 2.04717 0.00001 0.00000 0.00386 0.00386 2.05103 R9 2.61111 0.00002 0.00000 -0.00164 -0.00231 2.60880 R10 2.04619 0.00000 0.00000 -0.00118 -0.00118 2.04500 R11 2.04720 0.00000 0.00000 -0.00310 -0.00310 2.04409 R12 3.99643 0.00001 0.00000 0.06588 0.06547 4.06191 R13 2.05914 0.00001 0.00000 0.00370 0.00370 2.06285 R14 2.60735 0.00000 0.00000 -0.00553 -0.00511 2.60224 R15 2.05142 0.00000 0.00000 -0.00260 -0.00260 2.04883 R16 2.04452 0.00000 0.00000 0.00010 0.00010 2.04463 A1 2.09678 0.00001 0.00000 0.00336 0.00367 2.10046 A2 2.06565 -0.00003 0.00000 -0.02028 -0.02014 2.04551 A3 2.10673 0.00002 0.00000 0.01569 0.01509 2.12182 A4 2.12549 -0.00002 0.00000 -0.01882 -0.01890 2.10660 A5 2.11099 0.00001 0.00000 0.00063 0.00097 2.11196 A6 1.74415 0.00000 0.00000 -0.00952 -0.01117 1.73298 A7 1.97841 0.00001 0.00000 0.01473 0.01460 1.99301 A8 1.52558 0.00000 0.00000 0.01832 0.01812 1.54370 A9 1.78116 0.00000 0.00000 0.00091 0.00230 1.78346 A10 1.56416 0.00000 0.00000 -0.02038 -0.01826 1.54589 A11 1.57208 0.00000 0.00000 0.03377 0.03602 1.60809 A12 1.91791 0.00000 0.00000 0.00168 -0.00337 1.91454 A13 1.99335 -0.00001 0.00000 -0.01584 -0.01589 1.97746 A14 2.10997 0.00001 0.00000 0.01333 0.01366 2.12364 A15 2.10574 0.00000 0.00000 -0.00469 -0.00459 2.10115 A16 2.11008 0.00001 0.00000 0.00124 0.00124 2.11133 A17 2.10569 0.00000 0.00000 0.01505 0.01535 2.12104 A18 1.91781 0.00000 0.00000 0.00987 0.00452 1.92233 A19 1.99344 -0.00001 0.00000 -0.00634 -0.00656 1.98688 A20 1.56379 0.00000 0.00000 0.01109 0.01347 1.57726 A21 1.57220 0.00000 0.00000 -0.04871 -0.04642 1.52578 A22 2.06551 -0.00001 0.00000 -0.00859 -0.00860 2.05691 A23 2.10679 0.00000 0.00000 0.01141 0.01113 2.11791 A24 2.09686 0.00001 0.00000 -0.00196 -0.00182 2.09504 A25 1.74392 0.00000 0.00000 0.01009 0.00732 1.75124 A26 1.52529 0.00000 0.00000 -0.02137 -0.02113 1.50416 A27 1.78124 0.00001 0.00000 -0.00198 -0.00004 1.78120 A28 2.12505 0.00001 0.00000 0.01735 0.01757 2.14263 A29 2.11125 0.00000 0.00000 -0.00413 -0.00393 2.10732 A30 1.97875 -0.00001 0.00000 -0.00823 -0.00844 1.97031 D1 2.73917 0.00001 0.00000 -0.00431 -0.00398 2.73518 D2 0.01204 0.00000 0.00000 0.00230 0.00211 0.01415 D3 -1.91869 0.00000 0.00000 0.00765 0.00675 -1.91194 D4 -0.58454 0.00001 0.00000 -0.01436 -0.01482 -0.59936 D5 2.97152 0.00000 0.00000 -0.00775 -0.00873 2.96279 D6 1.04080 0.00000 0.00000 -0.00240 -0.00409 1.03671 D7 -0.00016 0.00000 0.00000 0.03313 0.03317 0.03301 D8 2.96249 0.00001 0.00000 0.03831 0.03744 2.99993 D9 -2.96282 0.00000 0.00000 0.04066 0.04139 -2.92144 D10 -0.00017 0.00000 0.00000 0.04584 0.04565 0.04548 D11 -3.05389 0.00000 0.00000 -0.12961 -0.12958 3.09972 D12 1.23594 0.00001 0.00000 -0.11358 -0.11311 1.12284 D13 -0.90837 0.00001 0.00000 -0.12344 -0.12315 -1.03152 D14 -0.92764 -0.00001 0.00000 -0.14601 -0.14627 -1.07391 D15 -2.92100 -0.00001 0.00000 -0.12997 -0.12979 -3.05079 D16 1.21788 0.00000 0.00000 -0.13983 -0.13983 1.07804 D17 1.05042 0.00000 0.00000 -0.12699 -0.12721 0.92321 D18 -0.94293 0.00000 0.00000 -0.11095 -0.11074 -1.05367 D19 -3.08724 0.00000 0.00000 -0.12081 -0.12078 3.07516 D20 -1.78076 0.00000 0.00000 0.14871 0.14952 -1.63123 D21 1.78784 0.00000 0.00000 0.12285 0.12226 1.91009 D22 -0.00069 0.00000 0.00000 0.17018 0.17042 0.16973 D23 -0.00021 0.00000 0.00000 0.13067 0.13072 0.13051 D24 -2.71480 0.00000 0.00000 0.10481 0.10345 -2.61135 D25 1.77986 0.00000 0.00000 0.15214 0.15161 1.93147 D26 2.71397 0.00000 0.00000 0.10715 0.10851 2.82247 D27 -0.00063 0.00000 0.00000 0.08129 0.08124 0.08061 D28 -1.78915 0.00001 0.00000 0.12862 0.12940 -1.65975 D29 0.90948 0.00000 0.00000 -0.16139 -0.16103 0.74846 D30 -1.21625 -0.00001 0.00000 -0.17579 -0.17552 -1.39177 D31 3.08858 -0.00001 0.00000 -0.16273 -0.16249 2.92609 D32 3.05494 0.00000 0.00000 -0.15309 -0.15274 2.90221 D33 0.92921 0.00000 0.00000 -0.16749 -0.16723 0.76198 D34 -1.04915 0.00000 0.00000 -0.15442 -0.15420 -1.20335 D35 -1.23481 0.00000 0.00000 -0.15910 -0.15916 -1.39396 D36 2.92265 -0.00001 0.00000 -0.17350 -0.17365 2.74900 D37 0.94429 -0.00001 0.00000 -0.16044 -0.16062 0.78367 D38 -1.04073 0.00000 0.00000 0.02767 0.02950 -1.01123 D39 0.58402 0.00000 0.00000 0.01212 0.01247 0.59649 D40 -2.97150 -0.00001 0.00000 0.02470 0.02602 -2.94548 D41 1.91872 0.00000 0.00000 0.03230 0.03321 1.95193 D42 -2.73972 0.00000 0.00000 0.01675 0.01618 -2.72354 D43 -0.01205 0.00000 0.00000 0.02933 0.02973 0.01767 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.268679 0.001800 NO RMS Displacement 0.080864 0.001200 NO Predicted change in Energy=-2.946733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507626 1.152235 0.087583 2 1 0 -0.150681 0.679497 0.817904 3 6 0 1.382301 0.390040 -0.658365 4 1 0 1.756128 0.749298 -1.610680 5 1 0 1.422450 -0.684714 -0.543388 6 6 0 3.183307 0.994309 0.212116 7 1 0 3.699642 0.295513 -0.435876 8 1 0 2.909455 0.567867 1.171882 9 6 0 3.332945 2.359490 0.071695 10 1 0 3.876623 2.776892 -0.765730 11 1 0 3.255680 3.027101 0.919263 12 6 0 0.587244 2.556279 0.107867 13 1 0 0.013901 3.088658 0.869093 14 6 0 1.509721 3.232649 -0.658826 15 1 0 1.823004 2.889528 -1.638415 16 1 0 1.687898 4.288848 -0.506002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090971 0.000000 3 C 1.379289 2.147834 0.000000 4 H 2.145977 3.088498 1.084306 0.000000 5 H 2.146954 2.487755 1.081632 1.818473 0.000000 6 C 2.683230 3.403170 2.089617 2.327972 2.547650 7 H 3.346185 4.067481 2.329916 2.315887 2.481534 8 H 2.699254 3.082563 2.390319 3.017571 2.592739 9 C 3.072482 3.938890 2.866484 2.812376 3.646299 10 H 3.836378 4.808965 3.454017 3.053126 4.249131 11 H 3.429084 4.138214 3.598965 3.719901 4.390632 12 C 1.406445 2.137989 2.431423 2.754065 3.409653 13 H 2.145753 2.415319 3.389423 3.828477 4.268190 14 C 2.426818 3.384709 2.845464 2.670913 3.920035 15 H 2.779834 3.848789 2.720690 2.141454 3.759618 16 H 3.403487 4.261516 3.913733 3.708555 4.980781 6 7 8 9 10 6 C 0.000000 7 H 1.083887 0.000000 8 H 1.085357 1.812032 0.000000 9 C 1.380518 2.156872 2.144684 0.000000 10 H 2.148132 2.509455 3.093468 1.082170 0.000000 11 H 2.153495 3.081409 2.496301 1.081687 1.813113 12 C 3.031528 3.885066 3.237062 2.752981 3.410551 13 H 3.855263 4.805132 3.851013 3.490498 4.206004 14 C 2.927388 3.670454 3.523040 2.149468 2.412751 15 H 2.977708 3.420056 3.803716 2.342080 2.234193 16 H 3.688621 4.471997 4.260656 2.600449 2.672824 11 12 13 14 15 11 H 0.000000 12 C 2.828531 0.000000 13 H 3.242751 1.091611 0.000000 14 C 2.362412 1.377047 2.143069 0.000000 15 H 2.934826 2.165100 3.098403 1.084192 0.000000 16 H 2.466034 2.142445 2.476612 1.081969 1.805190 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 -1.176460 0.836046 -0.250293 2 1 0 -1.728197 1.424740 -0.984625 3 6 0 -0.209409 1.429356 0.534076 4 1 0 0.074336 0.995027 1.486213 5 1 0 0.009450 2.484913 0.445600 6 6 0 1.491319 0.554251 -0.307479 7 1 0 2.097295 1.145868 0.368977 8 1 0 1.317373 1.038542 -1.263096 9 6 0 1.411319 -0.819428 -0.195955 10 1 0 1.856165 -1.336788 0.644011 11 1 0 1.248874 -1.448598 -1.060710 12 6 0 -1.327484 -0.561312 -0.301967 13 1 0 -1.959311 -0.977230 -1.089001 14 6 0 -0.549611 -1.394974 0.470160 15 1 0 -0.211210 -1.127196 1.464772 16 1 0 -0.542822 -2.462912 0.296610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3831102 3.8703240 2.4451127 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 143.9868937550 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998754 -0.003083 -0.000306 0.049804 Ang= -5.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113525120291 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 -0.003036019 -0.004263442 0.003045103 2 1 0.000484019 -0.001429711 -0.000096698 3 6 -0.001057939 0.002040038 -0.000491900 4 1 0.001019311 -0.001066121 -0.001376378 5 1 -0.000129139 -0.000103024 -0.000465097 6 6 0.001403628 -0.000663158 0.001206386 7 1 -0.000269234 0.001134411 -0.000984582 8 1 0.000722883 0.000453440 0.000154885 9 6 0.000193172 -0.000074007 -0.000249952 10 1 0.000520306 -0.000293444 0.000102940 11 1 -0.001166641 -0.000498553 0.000551498 12 6 0.000392988 0.004638572 -0.000897289 13 1 0.000396378 0.000233306 -0.000316396 14 6 0.000544041 0.001090693 -0.000790735 15 1 -0.000096255 -0.001393060 0.000691991 16 1 0.000078502 0.000194061 -0.000083777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638572 RMS 0.001334650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004736950 RMS 0.000780281 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 20 21 26 27 28 29 37 38 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11743 0.00169 0.00659 0.00753 0.01018 Eigenvalues --- 0.01571 0.01858 0.02484 0.02697 0.02772 Eigenvalues --- 0.02895 0.03143 0.03169 0.03788 0.03946 Eigenvalues --- 0.04455 0.05130 0.05294 0.05363 0.06099 Eigenvalues --- 0.06362 0.06701 0.07666 0.09437 0.10234 Eigenvalues --- 0.11132 0.11692 0.12320 0.23763 0.23826 Eigenvalues --- 0.23981 0.24139 0.24403 0.24852 0.25493 Eigenvalues --- 0.25912 0.26033 0.26280 0.40317 0.54361 Eigenvalues --- 0.55943 0.59007 Eigenvectors required to have negative eigenvalues: R6 R12 R3 R9 D26 1 0.63956 0.58554 0.16471 -0.16138 0.14227 D24 D39 R2 R14 D42 1 -0.13245 -0.12558 -0.12499 -0.12346 -0.11599 RFO step: Lambda0=1.843572749D-05 Lambda=-9.87843950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05141060 RMS(Int)= 0.00139509 Iteration 2 RMS(Cart)= 0.00168055 RMS(Int)= 0.00044279 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00044279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06164 0.00026 0.00000 -0.00267 -0.00267 2.05897 R2 2.60648 0.00124 0.00000 0.00155 0.00164 2.60812 R3 2.65780 0.00474 0.00000 0.00848 0.00871 2.66650 R4 2.04904 0.00121 0.00000 0.00281 0.00281 2.05185 R5 2.04399 0.00005 0.00000 0.00075 0.00075 2.04474 R6 3.94880 0.00159 0.00000 0.03274 0.03274 3.98155 R7 2.04825 -0.00027 0.00000 -0.00160 -0.00160 2.04665 R8 2.05103 -0.00022 0.00000 -0.00328 -0.00328 2.04775 R9 2.60880 -0.00085 0.00000 0.00268 0.00246 2.61126 R10 2.04500 0.00007 0.00000 0.00107 0.00107 2.04607 R11 2.04409 0.00021 0.00000 0.00233 0.00233 2.04642 R12 4.06191 0.00000 0.00000 -0.04947 -0.04962 4.01228 R13 2.06285 -0.00032 0.00000 -0.00313 -0.00313 2.05972 R14 2.60224 0.00019 0.00000 0.00422 0.00435 2.60659 R15 2.04883 -0.00021 0.00000 0.00169 0.00169 2.05052 R16 2.04463 0.00019 0.00000 -0.00001 -0.00001 2.04462 A1 2.10046 -0.00045 0.00000 -0.00361 -0.00353 2.09693 A2 2.04551 0.00250 0.00000 0.02090 0.02091 2.06642 A3 2.12182 -0.00207 0.00000 -0.01609 -0.01625 2.10557 A4 2.10660 0.00110 0.00000 0.01687 0.01688 2.12348 A5 2.11196 -0.00060 0.00000 -0.00062 -0.00053 2.11144 A6 1.73298 0.00066 0.00000 0.00840 0.00776 1.74074 A7 1.99301 -0.00061 0.00000 -0.01488 -0.01493 1.97808 A8 1.54370 -0.00029 0.00000 -0.01017 -0.01032 1.53338 A9 1.78346 -0.00007 0.00000 -0.00204 -0.00148 1.78198 A10 1.54589 0.00030 0.00000 0.01007 0.01086 1.55675 A11 1.60809 0.00033 0.00000 -0.01903 -0.01813 1.58996 A12 1.91454 -0.00031 0.00000 0.00154 -0.00041 1.91413 A13 1.97746 0.00056 0.00000 0.01444 0.01441 1.99187 A14 2.12364 -0.00083 0.00000 -0.01266 -0.01255 2.11108 A15 2.10115 0.00019 0.00000 0.00224 0.00234 2.10348 A16 2.11133 -0.00062 0.00000 -0.00422 -0.00423 2.10710 A17 2.12104 0.00010 0.00000 -0.01103 -0.01099 2.11005 A18 1.92233 0.00062 0.00000 0.00108 -0.00098 1.92135 A19 1.98688 0.00046 0.00000 0.00768 0.00756 1.99444 A20 1.57726 -0.00013 0.00000 -0.00707 -0.00611 1.57115 A21 1.52578 -0.00028 0.00000 0.02841 0.02928 1.55506 A22 2.05691 0.00052 0.00000 0.00681 0.00679 2.06370 A23 2.11791 -0.00005 0.00000 -0.00749 -0.00759 2.11033 A24 2.09504 -0.00051 0.00000 0.00009 0.00014 2.09518 A25 1.75124 0.00045 0.00000 -0.00052 -0.00161 1.74963 A26 1.50416 -0.00060 0.00000 0.01125 0.01136 1.51552 A27 1.78120 -0.00008 0.00000 -0.00079 0.00001 1.78121 A28 2.14263 -0.00015 0.00000 -0.01432 -0.01425 2.12838 A29 2.10732 -0.00024 0.00000 0.00128 0.00134 2.10867 A30 1.97031 0.00048 0.00000 0.00924 0.00917 1.97948 D1 2.73518 -0.00027 0.00000 0.00312 0.00323 2.73842 D2 0.01415 0.00014 0.00000 0.00274 0.00268 0.01683 D3 -1.91194 0.00000 0.00000 -0.00038 -0.00075 -1.91268 D4 -0.59936 -0.00010 0.00000 0.01284 0.01261 -0.58675 D5 2.96279 0.00032 0.00000 0.01247 0.01205 2.97484 D6 1.03671 0.00018 0.00000 0.00934 0.00863 1.04533 D7 0.03301 -0.00025 0.00000 -0.02262 -0.02259 0.01042 D8 2.99993 -0.00050 0.00000 -0.02635 -0.02671 2.97322 D9 -2.92144 -0.00013 0.00000 -0.02961 -0.02931 -2.95075 D10 0.04548 -0.00038 0.00000 -0.03334 -0.03343 0.01205 D11 3.09972 -0.00012 0.00000 0.07915 0.07915 -3.10432 D12 1.12284 -0.00069 0.00000 0.06419 0.06433 1.18716 D13 -1.03152 -0.00096 0.00000 0.06992 0.06997 -0.96155 D14 -1.07391 0.00099 0.00000 0.09507 0.09497 -0.97894 D15 -3.05079 0.00042 0.00000 0.08010 0.08016 -2.97064 D16 1.07804 0.00015 0.00000 0.08584 0.08580 1.16384 D17 0.92321 0.00030 0.00000 0.07738 0.07730 1.00051 D18 -1.05367 -0.00027 0.00000 0.06242 0.06248 -0.99119 D19 3.07516 -0.00054 0.00000 0.06815 0.06813 -3.13990 D20 -1.63123 -0.00016 0.00000 -0.09554 -0.09517 -1.72640 D21 1.91009 -0.00010 0.00000 -0.07453 -0.07473 1.83537 D22 0.16973 -0.00021 0.00000 -0.10598 -0.10579 0.06394 D23 0.13051 -0.00039 0.00000 -0.08779 -0.08777 0.04273 D24 -2.61135 -0.00033 0.00000 -0.06679 -0.06734 -2.67869 D25 1.93147 -0.00044 0.00000 -0.09824 -0.09840 1.83307 D26 2.82247 -0.00046 0.00000 -0.07358 -0.07306 2.74941 D27 0.08061 -0.00040 0.00000 -0.05257 -0.05263 0.02799 D28 -1.65975 -0.00051 0.00000 -0.08403 -0.08369 -1.74344 D29 0.74846 0.00066 0.00000 0.10222 0.10242 0.85088 D30 -1.39177 0.00090 0.00000 0.11484 0.11498 -1.27679 D31 2.92609 0.00054 0.00000 0.10312 0.10326 3.02935 D32 2.90221 0.00008 0.00000 0.09473 0.09488 2.99708 D33 0.76198 0.00032 0.00000 0.10736 0.10743 0.86941 D34 -1.20335 -0.00004 0.00000 0.09563 0.09572 -1.10763 D35 -1.39396 0.00055 0.00000 0.10238 0.10235 -1.29161 D36 2.74900 0.00080 0.00000 0.11501 0.11491 2.86391 D37 0.78367 0.00043 0.00000 0.10328 0.10319 0.88686 D38 -1.01123 0.00019 0.00000 -0.02002 -0.01924 -1.03047 D39 0.59649 -0.00028 0.00000 -0.00973 -0.00958 0.58691 D40 -2.94548 0.00007 0.00000 -0.01922 -0.01867 -2.96415 D41 1.95193 0.00003 0.00000 -0.02319 -0.02279 1.92913 D42 -2.72354 -0.00043 0.00000 -0.01290 -0.01314 -2.73668 D43 0.01767 -0.00008 0.00000 -0.02239 -0.02223 -0.00455 Item Value Threshold Converged? Maximum Force 0.004737 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.170944 0.001800 NO RMS Displacement 0.051419 0.001200 NO Predicted change in Energy=-5.967053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499234 1.160567 0.113593 2 1 0 -0.142729 0.690211 0.857762 3 6 0 1.359691 0.392501 -0.644378 4 1 0 1.727695 0.731487 -1.608018 5 1 0 1.399590 -0.682093 -0.524221 6 6 0 3.200427 0.998045 0.182797 7 1 0 3.711929 0.358923 -0.526336 8 1 0 2.961034 0.514394 1.122482 9 6 0 3.313094 2.373342 0.110110 10 1 0 3.884134 2.840539 -0.682329 11 1 0 3.190215 2.988761 0.992650 12 6 0 0.590174 2.568616 0.099472 13 1 0 0.021465 3.129638 0.840977 14 6 0 1.529299 3.210267 -0.680871 15 1 0 1.842439 2.816839 -1.642418 16 1 0 1.709553 4.271453 -0.571149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089560 0.000000 3 C 1.380156 2.145302 0.000000 4 H 2.158048 3.095200 1.085790 0.000000 5 H 2.147753 2.484319 1.082027 1.811209 0.000000 6 C 2.706963 3.424476 2.106943 2.333883 2.562373 7 H 3.372469 4.108998 2.355437 2.290420 2.535869 8 H 2.737856 3.119989 2.387666 3.003978 2.565408 9 C 3.064089 3.915946 2.882493 2.856771 3.660541 10 H 3.861780 4.817823 3.516695 3.155191 4.313571 11 H 3.369928 4.050932 3.573688 3.741354 4.356881 12 C 1.411053 2.154195 2.425065 2.754000 3.407529 13 H 2.152810 2.445005 3.389550 3.828829 4.276949 14 C 2.427648 3.393192 2.823101 2.653924 3.897670 15 H 2.762428 3.835928 2.665810 2.088790 3.699866 16 H 3.407543 4.277619 3.895386 3.688738 4.963456 6 7 8 9 10 6 C 0.000000 7 H 1.083042 0.000000 8 H 1.083621 1.818410 0.000000 9 C 1.381818 2.149888 2.145818 0.000000 10 H 2.147249 2.492469 3.085515 1.082736 0.000000 11 H 2.149167 3.081485 2.488348 1.082920 1.819078 12 C 3.047467 3.875529 3.299599 2.729934 3.396370 13 H 3.883645 4.813100 3.944593 3.455572 4.162242 14 C 2.903880 3.594150 3.545374 2.123209 2.383684 15 H 2.912654 3.283593 3.767914 2.330422 2.256291 16 H 3.675098 4.395385 4.306981 2.576486 2.605510 11 12 13 14 15 11 H 0.000000 12 C 2.781097 0.000000 13 H 3.175505 1.089957 0.000000 14 C 2.368201 1.379350 2.143848 0.000000 15 H 2.964733 2.159621 3.095326 1.085088 0.000000 16 H 2.506616 2.145319 2.479411 1.081964 1.811402 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 -1.244252 0.737815 -0.275336 2 1 0 -1.822965 1.278458 -1.023625 3 6 0 -0.339885 1.410959 0.520797 4 1 0 -0.028199 1.020670 1.484885 5 1 0 -0.202933 2.480147 0.426645 6 6 0 1.461679 0.663110 -0.275633 7 1 0 2.008532 1.239615 0.460283 8 1 0 1.290110 1.185633 -1.209318 9 6 0 1.451563 -0.717990 -0.232238 10 1 0 1.958668 -1.250252 0.562658 11 1 0 1.298299 -1.301486 -1.131548 12 6 0 -1.277347 -0.672754 -0.291759 13 1 0 -1.873488 -1.165760 -1.059592 14 6 0 -0.418656 -1.410933 0.495863 15 1 0 -0.097421 -1.066942 1.473561 16 1 0 -0.329214 -2.481330 0.365880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979788 3.8644796 2.4532458 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 144.0280777082 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999230 0.001945 0.000191 -0.039183 Ang= 4.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112925760062 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.000157175 0.000079467 -0.000106873 2 1 0.000029552 0.000037951 0.000052046 3 6 -0.000141075 0.000036479 -0.000020397 4 1 0.000058141 -0.000086580 0.000001190 5 1 -0.000031655 0.000015819 0.000079271 6 6 0.000151723 0.000129205 -0.000122160 7 1 -0.000115706 0.000074129 -0.000141506 8 1 0.000089891 -0.000072258 -0.000031708 9 6 -0.000083407 -0.000065581 0.000083346 10 1 0.000104165 0.000154050 0.000187998 11 1 -0.000220028 -0.000151155 0.000055942 12 6 -0.000012723 0.000108366 0.000171458 13 1 -0.000029026 -0.000006933 -0.000023593 14 6 0.000041990 -0.000083982 -0.000018584 15 1 -0.000089614 -0.000170335 0.000017508 16 1 0.000090597 0.000001358 -0.000183938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220028 RMS 0.000100954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154660 RMS 0.000060721 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 21 22 24 25 26 28 29 30 31 32 33 34 35 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11692 0.00156 0.00711 0.00872 0.01037 Eigenvalues --- 0.01505 0.01880 0.02492 0.02709 0.02809 Eigenvalues --- 0.02864 0.03139 0.03169 0.03652 0.03860 Eigenvalues --- 0.04456 0.05157 0.05293 0.05365 0.06054 Eigenvalues --- 0.06317 0.06700 0.07687 0.09491 0.10268 Eigenvalues --- 0.11216 0.11711 0.12417 0.23763 0.23827 Eigenvalues --- 0.23982 0.24147 0.24408 0.24847 0.25497 Eigenvalues --- 0.25915 0.26040 0.26280 0.40382 0.54452 Eigenvalues --- 0.56093 0.59229 Eigenvectors required to have negative eigenvalues: R6 R12 R9 R3 D26 1 0.63276 0.59363 -0.16182 0.16033 0.14260 D24 D39 R2 R14 D42 1 -0.13110 -0.12950 -0.12779 -0.12137 -0.11766 RFO step: Lambda0=7.387049306D-12 Lambda=-1.37133760D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03041383 RMS(Int)= 0.00049827 Iteration 2 RMS(Cart)= 0.00062228 RMS(Int)= 0.00016318 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00000 0.00000 0.00030 0.00030 2.05927 R2 2.60812 -0.00005 0.00000 -0.00067 -0.00061 2.60751 R3 2.66650 -0.00009 0.00000 -0.00060 -0.00048 2.66602 R4 2.05185 -0.00001 0.00000 -0.00043 -0.00043 2.05142 R5 2.04474 -0.00001 0.00000 -0.00025 -0.00025 2.04448 R6 3.98155 -0.00002 0.00000 0.01067 0.01066 3.99221 R7 2.04665 -0.00001 0.00000 -0.00049 -0.00049 2.04616 R8 2.04775 -0.00002 0.00000 -0.00048 -0.00048 2.04727 R9 2.61126 -0.00015 0.00000 -0.00023 -0.00034 2.61091 R10 2.04607 -0.00002 0.00000 -0.00028 -0.00028 2.04580 R11 2.04642 -0.00002 0.00000 0.00069 0.00069 2.04712 R12 4.01228 -0.00006 0.00000 -0.01371 -0.01378 3.99851 R13 2.05972 0.00000 0.00000 -0.00079 -0.00079 2.05893 R14 2.60659 -0.00005 0.00000 0.00060 0.00065 2.60724 R15 2.05052 0.00002 0.00000 0.00103 0.00103 2.05154 R16 2.04462 0.00000 0.00000 -0.00004 -0.00004 2.04458 A1 2.09693 0.00002 0.00000 0.00011 0.00016 2.09708 A2 2.06642 -0.00007 0.00000 -0.00221 -0.00218 2.06424 A3 2.10557 0.00006 0.00000 0.00215 0.00205 2.10762 A4 2.12348 0.00001 0.00000 0.00122 0.00120 2.12468 A5 2.11144 0.00001 0.00000 -0.00076 -0.00070 2.11073 A6 1.74074 -0.00006 0.00000 0.00233 0.00207 1.74281 A7 1.97808 -0.00001 0.00000 0.00115 0.00113 1.97921 A8 1.53338 0.00003 0.00000 -0.00605 -0.00604 1.52734 A9 1.78198 0.00000 0.00000 -0.00055 -0.00036 1.78162 A10 1.55675 -0.00001 0.00000 0.00776 0.00805 1.56480 A11 1.58996 -0.00004 0.00000 -0.01947 -0.01914 1.57082 A12 1.91413 0.00001 0.00000 0.00522 0.00446 1.91859 A13 1.99187 0.00001 0.00000 0.00139 0.00139 1.99326 A14 2.11108 0.00000 0.00000 -0.00048 -0.00046 2.11063 A15 2.10348 0.00000 0.00000 0.00161 0.00163 2.10512 A16 2.10710 0.00001 0.00000 0.00474 0.00478 2.11188 A17 2.11005 -0.00001 0.00000 -0.00521 -0.00518 2.10487 A18 1.92135 -0.00001 0.00000 -0.00407 -0.00485 1.91650 A19 1.99444 0.00000 0.00000 -0.00122 -0.00122 1.99322 A20 1.57115 0.00000 0.00000 -0.00757 -0.00721 1.56394 A21 1.55506 0.00001 0.00000 0.01610 0.01644 1.57150 A22 2.06370 0.00004 0.00000 0.00268 0.00271 2.06642 A23 2.11033 -0.00008 0.00000 -0.00545 -0.00557 2.10476 A24 2.09518 0.00004 0.00000 0.00272 0.00278 2.09795 A25 1.74963 -0.00003 0.00000 -0.00739 -0.00776 1.74187 A26 1.51552 0.00004 0.00000 0.01074 0.01077 1.52629 A27 1.78121 -0.00002 0.00000 0.00067 0.00093 1.78214 A28 2.12838 0.00000 0.00000 -0.00220 -0.00220 2.12618 A29 2.10867 0.00001 0.00000 0.00315 0.00322 2.11188 A30 1.97948 -0.00001 0.00000 -0.00235 -0.00239 1.97709 D1 2.73842 0.00003 0.00000 0.00234 0.00239 2.74081 D2 0.01683 -0.00001 0.00000 -0.00251 -0.00254 0.01429 D3 -1.91268 0.00003 0.00000 -0.00316 -0.00327 -1.91595 D4 -0.58675 0.00004 0.00000 0.00238 0.00234 -0.58442 D5 2.97484 0.00000 0.00000 -0.00246 -0.00260 2.97225 D6 1.04533 0.00004 0.00000 -0.00312 -0.00333 1.04201 D7 0.01042 -0.00003 0.00000 -0.01009 -0.01008 0.00034 D8 2.97322 -0.00002 0.00000 -0.01015 -0.01025 2.96297 D9 -2.95075 -0.00006 0.00000 -0.01036 -0.01026 -2.96101 D10 0.01205 -0.00004 0.00000 -0.01042 -0.01043 0.00163 D11 -3.10432 0.00005 0.00000 0.04852 0.04851 -3.05581 D12 1.18716 0.00005 0.00000 0.04688 0.04694 1.23411 D13 -0.96155 0.00005 0.00000 0.05234 0.05240 -0.90915 D14 -0.97894 0.00007 0.00000 0.04883 0.04878 -0.93016 D15 -2.97064 0.00006 0.00000 0.04718 0.04721 -2.92343 D16 1.16384 0.00007 0.00000 0.05264 0.05267 1.21650 D17 1.00051 0.00006 0.00000 0.04866 0.04862 1.04913 D18 -0.99119 0.00006 0.00000 0.04702 0.04705 -0.94414 D19 -3.13990 0.00007 0.00000 0.05248 0.05250 -3.08739 D20 -1.72640 -0.00008 0.00000 -0.05493 -0.05483 -1.78122 D21 1.83537 -0.00008 0.00000 -0.04992 -0.05003 1.78534 D22 0.06394 -0.00008 0.00000 -0.06494 -0.06493 -0.00099 D23 0.04273 -0.00008 0.00000 -0.04180 -0.04179 0.00094 D24 -2.67869 -0.00008 0.00000 -0.03680 -0.03699 -2.71568 D25 1.83307 -0.00008 0.00000 -0.05181 -0.05189 1.78118 D26 2.74941 -0.00004 0.00000 -0.03468 -0.03448 2.71493 D27 0.02799 -0.00004 0.00000 -0.02967 -0.02968 -0.00169 D28 -1.74344 -0.00005 0.00000 -0.04468 -0.04458 -1.78801 D29 0.85088 0.00014 0.00000 0.06154 0.06148 0.91236 D30 -1.27679 0.00013 0.00000 0.06222 0.06221 -1.21458 D31 3.02935 0.00013 0.00000 0.06236 0.06234 3.09169 D32 2.99708 0.00014 0.00000 0.06245 0.06246 3.05954 D33 0.86941 0.00013 0.00000 0.06312 0.06318 0.93259 D34 -1.10763 0.00013 0.00000 0.06327 0.06331 -1.04432 D35 -1.29161 0.00014 0.00000 0.06125 0.06119 -1.23042 D36 2.86391 0.00013 0.00000 0.06193 0.06192 2.92582 D37 0.88686 0.00013 0.00000 0.06207 0.06205 0.94890 D38 -1.03047 -0.00005 0.00000 -0.01339 -0.01316 -1.04363 D39 0.58691 -0.00002 0.00000 -0.00568 -0.00564 0.58127 D40 -2.96415 -0.00001 0.00000 -0.01033 -0.01017 -2.97432 D41 1.92913 -0.00003 0.00000 -0.01348 -0.01336 1.91577 D42 -2.73668 -0.00001 0.00000 -0.00576 -0.00583 -2.74251 D43 -0.00455 0.00001 0.00000 -0.01041 -0.01036 -0.01492 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.104543 0.001800 NO RMS Displacement 0.030430 0.001200 NO Predicted change in Energy=-7.404692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500741 1.167852 0.123034 2 1 0 -0.135305 0.708267 0.879154 3 6 0 1.350427 0.388421 -0.634902 4 1 0 1.711985 0.715046 -1.604973 5 1 0 1.388947 -0.684457 -0.500952 6 6 0 3.209123 1.000366 0.161204 7 1 0 3.717835 0.393053 -0.576902 8 1 0 2.984362 0.481168 1.085112 9 6 0 3.302521 2.378561 0.133365 10 1 0 3.885338 2.882699 -0.627007 11 1 0 3.150782 2.959866 1.034792 12 6 0 0.594307 2.575247 0.094110 13 1 0 0.027914 3.147403 0.828229 14 6 0 1.537532 3.200210 -0.695384 15 1 0 1.850669 2.786591 -1.649039 16 1 0 1.720068 4.263198 -0.609719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089720 0.000000 3 C 1.379836 2.145243 0.000000 4 H 2.158275 3.095708 1.085562 0.000000 5 H 2.146932 2.483489 1.081893 1.811580 0.000000 6 C 2.713824 3.433070 2.112584 2.332854 2.567122 7 H 3.382295 4.131120 2.368124 2.276850 2.567200 8 H 2.750546 3.134695 2.374194 2.984996 2.533698 9 C 3.052194 3.894191 2.891637 2.884251 3.666906 10 H 3.867655 4.812717 3.556299 3.221583 4.355738 11 H 3.326459 3.986513 3.555487 3.752027 4.329394 12 C 1.410798 2.152729 2.425981 2.756163 3.407524 13 H 2.153947 2.445121 3.391427 3.830526 4.278117 14 C 2.423885 3.389296 2.818656 2.652136 3.892366 15 H 2.753700 3.828222 2.651403 2.076650 3.685033 16 H 3.406589 4.277462 3.892450 3.685102 4.959915 6 7 8 9 10 6 C 0.000000 7 H 1.082782 0.000000 8 H 1.083370 1.818802 0.000000 9 C 1.381637 2.149234 2.146427 0.000000 10 H 2.149819 2.495777 3.083904 1.082588 0.000000 11 H 2.146206 3.083445 2.484788 1.083287 1.818544 12 C 3.053197 3.868935 3.328606 2.715630 3.383108 13 H 3.895482 4.814183 3.989410 3.434677 4.131284 14 C 2.892623 3.556387 3.557622 2.115919 2.370165 15 H 2.883223 3.219443 3.751776 2.334808 2.278961 16 H 3.668471 4.355476 4.332972 2.570640 2.567971 11 12 13 14 15 11 H 0.000000 12 C 2.751068 0.000000 13 H 3.135306 1.089539 0.000000 14 C 2.377781 1.379693 2.145492 0.000000 15 H 2.987183 2.159093 3.096689 1.085630 0.000000 16 H 2.539691 2.147531 2.485172 1.081944 1.810417 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 -1.253069 0.714398 -0.285577 2 1 0 -1.833376 1.235890 -1.046354 3 6 0 -0.368088 1.412222 0.510536 4 1 0 -0.057165 1.039285 1.481458 5 1 0 -0.246748 2.481807 0.402101 6 6 0 1.460349 0.680138 -0.253585 7 1 0 1.993184 1.232212 0.510430 8 1 0 1.298855 1.233897 -1.170624 9 6 0 1.450685 -0.701464 -0.254943 10 1 0 1.974517 -1.263493 0.507763 11 1 0 1.279913 -1.250818 -1.172852 12 6 0 -1.264757 -0.696351 -0.286513 13 1 0 -1.852595 -1.209156 -1.047154 14 6 0 -0.391337 -1.406338 0.511364 15 1 0 -0.073446 -1.037301 1.481596 16 1 0 -0.285836 -2.477953 0.405946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998706 3.8695798 2.4588554 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 144.0730379976 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001127 0.000210 -0.007082 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112863224675 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 -0.000321641 -0.000231872 0.000336382 2 1 -0.000023215 -0.000109944 -0.000046990 3 6 -0.000020940 0.000052803 0.000011071 4 1 0.000012883 -0.000048091 -0.000045214 5 1 0.000014795 -0.000032112 -0.000033522 6 6 0.000018356 -0.000238629 -0.000039879 7 1 0.000050828 0.000020092 -0.000013303 8 1 0.000120947 -0.000034940 0.000065497 9 6 -0.000190594 0.000227382 -0.000022802 10 1 0.000044584 -0.000057571 -0.000056320 11 1 0.000072367 0.000074737 0.000034344 12 6 0.000115771 0.000086445 -0.000283870 13 1 -0.000035815 0.000025823 -0.000043466 14 6 0.000176790 0.000337077 -0.000022391 15 1 -0.000044331 -0.000051072 0.000059974 16 1 0.000009214 -0.000020129 0.000100489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337077 RMS 0.000125506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361038 RMS 0.000078880 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 22 23 24 25 26 29 30 31 32 33 34 35 38 39 40 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11638 0.00171 0.00538 0.00880 0.01007 Eigenvalues --- 0.01542 0.01876 0.02497 0.02766 0.02830 Eigenvalues --- 0.02921 0.03133 0.03277 0.03661 0.03920 Eigenvalues --- 0.04464 0.05205 0.05290 0.05370 0.06068 Eigenvalues --- 0.06307 0.06687 0.07705 0.09543 0.10317 Eigenvalues --- 0.11236 0.11930 0.12444 0.23764 0.23827 Eigenvalues --- 0.23986 0.24151 0.24414 0.24855 0.25505 Eigenvalues --- 0.25919 0.26044 0.26281 0.40549 0.54563 Eigenvalues --- 0.56165 0.59511 Eigenvectors required to have negative eigenvalues: R6 R12 R9 R3 D26 1 -0.61982 -0.60609 0.16158 -0.15855 -0.14515 D39 D24 R2 R14 D42 1 0.13471 0.13298 0.12934 0.11956 0.11948 RFO step: Lambda0=3.998886638D-10 Lambda=-6.12639395D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240975 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00003 0.00000 -0.00010 -0.00010 2.05918 R2 2.60751 0.00016 0.00000 -0.00013 -0.00013 2.60738 R3 2.66602 0.00036 0.00000 0.00059 0.00059 2.66661 R4 2.05142 0.00003 0.00000 -0.00001 -0.00001 2.05141 R5 2.04448 0.00003 0.00000 0.00005 0.00005 2.04453 R6 3.99221 0.00016 0.00000 0.00416 0.00416 3.99637 R7 2.04616 0.00002 0.00000 0.00003 0.00003 2.04619 R8 2.04727 0.00005 0.00000 -0.00007 -0.00007 2.04720 R9 2.61091 0.00027 0.00000 0.00024 0.00024 2.61115 R10 2.04580 0.00004 0.00000 0.00040 0.00040 2.04619 R11 2.04712 0.00006 0.00000 0.00009 0.00009 2.04720 R12 3.99851 -0.00005 0.00000 -0.00231 -0.00232 3.99619 R13 2.05893 0.00000 0.00000 0.00024 0.00024 2.05917 R14 2.60724 0.00010 0.00000 0.00015 0.00015 2.60739 R15 2.05154 -0.00005 0.00000 -0.00014 -0.00014 2.05140 R16 2.04458 -0.00001 0.00000 -0.00003 -0.00003 2.04454 A1 2.09708 0.00000 0.00000 -0.00022 -0.00022 2.09686 A2 2.06424 0.00020 0.00000 0.00117 0.00117 2.06541 A3 2.10762 -0.00021 0.00000 -0.00073 -0.00073 2.10689 A4 2.12468 0.00001 0.00000 0.00052 0.00052 2.12520 A5 2.11073 -0.00001 0.00000 0.00040 0.00040 2.11114 A6 1.74281 0.00014 0.00000 0.00115 0.00115 1.74395 A7 1.97921 -0.00002 0.00000 -0.00057 -0.00057 1.97864 A8 1.52734 -0.00008 0.00000 -0.00196 -0.00196 1.52538 A9 1.78162 -0.00002 0.00000 -0.00028 -0.00028 1.78134 A10 1.56480 0.00006 0.00000 -0.00085 -0.00085 1.56395 A11 1.57082 0.00006 0.00000 0.00129 0.00129 1.57211 A12 1.91859 -0.00005 0.00000 -0.00070 -0.00070 1.91789 A13 1.99326 0.00000 0.00000 -0.00002 -0.00002 1.99324 A14 2.11063 -0.00003 0.00000 -0.00047 -0.00047 2.11015 A15 2.10512 0.00000 0.00000 0.00061 0.00061 2.10573 A16 2.11188 -0.00003 0.00000 -0.00176 -0.00176 2.11012 A17 2.10487 0.00001 0.00000 0.00088 0.00088 2.10575 A18 1.91650 0.00007 0.00000 0.00143 0.00142 1.91792 A19 1.99322 0.00001 0.00000 0.00002 0.00002 1.99324 A20 1.56394 -0.00004 0.00000 0.00012 0.00012 1.56405 A21 1.57150 0.00002 0.00000 0.00053 0.00053 1.57203 A22 2.06642 -0.00006 0.00000 -0.00097 -0.00097 2.06545 A23 2.10476 0.00016 0.00000 0.00206 0.00206 2.10682 A24 2.09795 -0.00010 0.00000 -0.00108 -0.00108 2.09688 A25 1.74187 0.00006 0.00000 0.00221 0.00221 1.74408 A26 1.52629 -0.00007 0.00000 -0.00090 -0.00090 1.52540 A27 1.78214 -0.00001 0.00000 -0.00083 -0.00083 1.78131 A28 2.12618 -0.00008 0.00000 -0.00094 -0.00094 2.12524 A29 2.11188 0.00003 0.00000 -0.00080 -0.00080 2.11108 A30 1.97709 0.00006 0.00000 0.00151 0.00151 1.97860 D1 2.74081 -0.00006 0.00000 -0.00125 -0.00124 2.73956 D2 0.01429 0.00000 0.00000 -0.00213 -0.00213 0.01216 D3 -1.91595 -0.00007 0.00000 -0.00276 -0.00276 -1.91871 D4 -0.58442 -0.00005 0.00000 0.00021 0.00021 -0.58420 D5 2.97225 0.00001 0.00000 -0.00067 -0.00067 2.97158 D6 1.04201 -0.00006 0.00000 -0.00130 -0.00130 1.04071 D7 0.00034 -0.00001 0.00000 -0.00039 -0.00039 -0.00005 D8 2.96297 -0.00004 0.00000 -0.00039 -0.00039 2.96258 D9 -2.96101 0.00000 0.00000 -0.00168 -0.00168 -2.96269 D10 0.00163 -0.00003 0.00000 -0.00168 -0.00168 -0.00005 D11 -3.05581 0.00002 0.00000 0.00124 0.00124 -3.05457 D12 1.23411 0.00002 0.00000 0.00126 0.00126 1.23537 D13 -0.90915 0.00000 0.00000 0.00020 0.00020 -0.90894 D14 -0.93016 0.00003 0.00000 0.00148 0.00148 -0.92868 D15 -2.92343 0.00003 0.00000 0.00151 0.00151 -2.92192 D16 1.21650 0.00001 0.00000 0.00045 0.00045 1.21695 D17 1.04913 -0.00001 0.00000 0.00046 0.00046 1.04959 D18 -0.94414 -0.00001 0.00000 0.00049 0.00049 -0.94365 D19 -3.08739 -0.00003 0.00000 -0.00057 -0.00057 -3.08797 D20 -1.78122 -0.00003 0.00000 0.00090 0.00091 -1.78032 D21 1.78534 0.00003 0.00000 0.00325 0.00325 1.78859 D22 -0.00099 -0.00005 0.00000 0.00117 0.00117 0.00018 D23 0.00094 0.00000 0.00000 -0.00089 -0.00089 0.00005 D24 -2.71568 0.00005 0.00000 0.00146 0.00146 -2.71423 D25 1.78118 -0.00003 0.00000 -0.00063 -0.00063 1.78055 D26 2.71493 -0.00007 0.00000 -0.00055 -0.00055 2.71438 D27 -0.00169 -0.00001 0.00000 0.00179 0.00179 0.00010 D28 -1.78801 -0.00009 0.00000 -0.00029 -0.00029 -1.78831 D29 0.91236 -0.00006 0.00000 -0.00371 -0.00371 0.90865 D30 -1.21458 0.00003 0.00000 -0.00272 -0.00272 -1.21730 D31 3.09169 -0.00001 0.00000 -0.00404 -0.00404 3.08765 D32 3.05954 -0.00010 0.00000 -0.00525 -0.00525 3.05429 D33 0.93259 -0.00001 0.00000 -0.00425 -0.00425 0.92834 D34 -1.04432 -0.00005 0.00000 -0.00557 -0.00557 -1.04990 D35 -1.23042 -0.00009 0.00000 -0.00523 -0.00523 -1.23565 D36 2.92582 0.00000 0.00000 -0.00424 -0.00424 2.92158 D37 0.94890 -0.00005 0.00000 -0.00556 -0.00556 0.94335 D38 -1.04363 0.00009 0.00000 0.00300 0.00300 -1.04063 D39 0.58127 0.00003 0.00000 0.00312 0.00312 0.58439 D40 -2.97432 0.00005 0.00000 0.00279 0.00279 -2.97153 D41 1.91577 0.00007 0.00000 0.00302 0.00302 1.91880 D42 -2.74251 0.00001 0.00000 0.00315 0.00315 -2.73937 D43 -0.01492 0.00003 0.00000 0.00281 0.00281 -0.01211 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.009853 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-3.062986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498829 1.167175 0.122686 2 1 0 -0.139010 0.707461 0.877142 3 6 0 1.349305 0.387528 -0.634017 4 1 0 1.712476 0.713487 -1.603704 5 1 0 1.388338 -0.685305 -0.499634 6 6 0 3.210342 1.000618 0.161585 7 1 0 3.717889 0.393270 -0.577315 8 1 0 2.987691 0.481658 1.086092 9 6 0 3.302950 2.378962 0.132188 10 1 0 3.885012 2.881048 -0.630417 11 1 0 3.154424 2.961810 1.033207 12 6 0 0.593344 2.574799 0.092842 13 1 0 0.024773 3.147083 0.825365 14 6 0 1.538296 3.201104 -0.693652 15 1 0 1.851839 2.788990 -1.647741 16 1 0 1.720748 4.263802 -0.604505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379767 2.145004 0.000000 4 H 2.158517 3.095584 1.085558 0.000000 5 H 2.147136 2.483567 1.081921 1.811259 0.000000 6 C 2.716902 3.437459 2.114786 2.332872 2.568900 7 H 3.383973 4.133985 2.369269 2.275454 2.568300 8 H 2.755452 3.141800 2.377381 2.985787 2.536585 9 C 3.054768 3.898200 2.893027 2.883875 3.668061 10 H 3.869206 4.815597 3.556327 3.219552 4.355383 11 H 3.331958 3.994140 3.558794 3.753328 4.332449 12 C 1.411109 2.153699 2.425686 2.755940 3.407539 13 H 2.153723 2.445661 3.391065 3.830288 4.278099 14 C 2.425647 3.391018 2.820546 2.654575 3.894137 15 H 2.755962 3.830310 2.654655 2.080642 3.688320 16 H 3.407491 4.278030 3.894142 3.688252 4.961367 6 7 8 9 10 6 C 0.000000 7 H 1.082797 0.000000 8 H 1.083331 1.818770 0.000000 9 C 1.381764 2.149079 2.146877 0.000000 10 H 2.149061 2.493950 3.083612 1.082799 0.000000 11 H 2.146887 3.083614 2.486313 1.083332 1.818771 12 C 3.054742 3.869232 3.331768 2.716959 3.384077 13 H 3.898175 4.815610 3.993914 3.437579 4.134190 14 C 2.892975 3.556415 3.558597 2.114694 2.369285 15 H 2.884001 3.219849 3.753369 2.332808 2.275350 16 H 3.667990 4.355494 4.332191 2.568794 2.568408 11 12 13 14 15 11 H 0.000000 12 C 2.755575 0.000000 13 H 3.142012 1.089666 0.000000 14 C 2.377219 1.379770 2.145013 0.000000 15 H 2.985645 2.158545 3.095586 1.085557 0.000000 16 H 2.536279 2.147107 2.483531 1.081926 1.811242 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 -1.260326 0.705370 -0.285062 2 1 0 -1.846591 1.222561 -1.044133 3 6 0 -0.379863 1.410229 0.509743 4 1 0 -0.064262 1.040267 1.480291 5 1 0 -0.266339 2.480658 0.400893 6 6 0 1.456361 0.691090 -0.254089 7 1 0 1.983802 1.247374 0.510635 8 1 0 1.292552 1.243228 -1.171649 9 6 0 1.456602 -0.690674 -0.253938 10 1 0 1.984211 -1.246576 0.510951 11 1 0 1.293083 -1.243085 -1.171386 12 6 0 -1.260136 -0.705739 -0.285087 13 1 0 -1.846287 -1.223100 -1.044123 14 6 0 -0.379408 -1.410317 0.509679 15 1 0 -0.063979 -1.040375 1.480287 16 1 0 -0.265564 -2.480709 0.400751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991068 3.8661608 2.4556146 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 144.0465524014 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000004 -0.000065 -0.003884 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860181741 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000002972 -0.000002226 -0.000000759 2 1 0.000000072 -0.000003001 0.000000017 3 6 -0.000000079 0.000009041 0.000004653 4 1 0.000000621 -0.000001372 0.000001267 5 1 -0.000000503 0.000001416 -0.000000325 6 6 -0.000000977 0.000007160 -0.000000668 7 1 -0.000000452 0.000002081 0.000000025 8 1 -0.000000036 0.000000167 -0.000001219 9 6 -0.000002020 -0.000007719 0.000000104 10 1 -0.000000226 -0.000000854 0.000000648 11 1 0.000000986 -0.000001834 0.000000635 12 6 0.000006357 -0.000007411 -0.000007136 13 1 0.000002406 0.000001027 0.000001801 14 6 -0.000003826 0.000007007 0.000000428 15 1 0.000000278 -0.000003662 0.000002635 16 1 0.000000373 0.000000179 -0.000002106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009041 RMS 0.000003249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010529 RMS 0.000001998 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 22 23 24 25 26 29 30 31 32 33 34 35 38 39 40 41 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11495 0.00151 0.00739 0.00844 0.01021 Eigenvalues --- 0.01541 0.01903 0.02489 0.02769 0.02835 Eigenvalues --- 0.02905 0.03129 0.03324 0.03659 0.03982 Eigenvalues --- 0.04454 0.05206 0.05294 0.05372 0.06065 Eigenvalues --- 0.06294 0.06663 0.07703 0.09549 0.10413 Eigenvalues --- 0.11219 0.12003 0.12468 0.23765 0.23827 Eigenvalues --- 0.23989 0.24155 0.24428 0.24860 0.25514 Eigenvalues --- 0.25922 0.26046 0.26280 0.40743 0.54642 Eigenvalues --- 0.56258 0.59755 Eigenvectors required to have negative eigenvalues: R6 R12 R9 R3 D26 1 -0.62487 -0.60120 0.16100 -0.15622 -0.14591 D24 R2 D39 R14 D42 1 0.13639 0.13062 0.13042 0.11916 0.11360 RFO step: Lambda0=4.741915194D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011688 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60738 -0.00001 0.00000 -0.00001 -0.00001 2.60738 R3 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R4 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R5 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R6 3.99637 0.00000 0.00000 -0.00012 -0.00012 3.99625 R7 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 2.61115 -0.00001 0.00000 -0.00002 -0.00002 2.61114 R10 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R11 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R12 3.99619 0.00000 0.00000 0.00006 0.00006 3.99626 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R15 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R16 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A1 2.09686 0.00000 0.00000 0.00000 0.00000 2.09685 A2 2.06541 0.00001 0.00000 0.00006 0.00006 2.06547 A3 2.10689 -0.00001 0.00000 -0.00006 -0.00006 2.10683 A4 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A5 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A6 1.74395 0.00000 0.00000 0.00007 0.00007 1.74402 A7 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97861 A8 1.52538 0.00000 0.00000 -0.00002 -0.00002 1.52536 A9 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A10 1.56395 0.00000 0.00000 0.00007 0.00007 1.56402 A11 1.57211 0.00000 0.00000 -0.00003 -0.00003 1.57208 A12 1.91789 0.00000 0.00000 0.00002 0.00002 1.91790 A13 1.99324 0.00000 0.00000 0.00000 0.00000 1.99324 A14 2.11015 0.00000 0.00000 -0.00003 -0.00003 2.11012 A15 2.10573 0.00000 0.00000 0.00001 0.00001 2.10575 A16 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A17 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A18 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A19 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A20 1.56405 0.00000 0.00000 -0.00006 -0.00006 1.56399 A21 1.57203 0.00000 0.00000 0.00008 0.00008 1.57210 A22 2.06545 0.00000 0.00000 -0.00001 -0.00001 2.06544 A23 2.10682 0.00000 0.00000 0.00003 0.00003 2.10685 A24 2.09688 0.00000 0.00000 -0.00003 -0.00003 2.09685 A25 1.74408 0.00000 0.00000 -0.00008 -0.00008 1.74400 A26 1.52540 0.00000 0.00000 -0.00004 -0.00004 1.52536 A27 1.78131 0.00000 0.00000 0.00005 0.00005 1.78137 A28 2.12524 0.00000 0.00000 -0.00005 -0.00005 2.12520 A29 2.11108 0.00000 0.00000 0.00006 0.00006 2.11114 A30 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 D1 2.73956 0.00000 0.00000 -0.00001 -0.00001 2.73955 D2 0.01216 0.00000 0.00000 0.00005 0.00005 0.01221 D3 -1.91871 0.00000 0.00000 0.00001 0.00001 -1.91870 D4 -0.58420 0.00000 0.00000 -0.00004 -0.00004 -0.58424 D5 2.97158 0.00000 0.00000 0.00003 0.00003 2.97160 D6 1.04071 0.00000 0.00000 -0.00001 -0.00001 1.04069 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D8 2.96258 0.00000 0.00000 0.00000 0.00000 2.96258 D9 -2.96269 0.00000 0.00000 0.00008 0.00008 -2.96260 D10 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00002 D11 -3.05457 0.00000 0.00000 0.00017 0.00017 -3.05440 D12 1.23537 0.00000 0.00000 0.00017 0.00017 1.23554 D13 -0.90894 0.00000 0.00000 0.00017 0.00017 -0.90878 D14 -0.92868 0.00000 0.00000 0.00018 0.00018 -0.92849 D15 -2.92192 0.00000 0.00000 0.00018 0.00018 -2.92174 D16 1.21695 0.00000 0.00000 0.00018 0.00018 1.21713 D17 1.04959 0.00000 0.00000 0.00016 0.00016 1.04975 D18 -0.94365 0.00000 0.00000 0.00016 0.00016 -0.94350 D19 -3.08797 0.00000 0.00000 0.00015 0.00015 -3.08781 D20 -1.78032 0.00000 0.00000 -0.00015 -0.00015 -1.78047 D21 1.78859 0.00000 0.00000 -0.00017 -0.00017 1.78842 D22 0.00018 0.00000 0.00000 -0.00024 -0.00024 -0.00006 D23 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D24 -2.71423 0.00000 0.00000 -0.00009 -0.00009 -2.71432 D25 1.78055 0.00000 0.00000 -0.00017 -0.00017 1.78038 D26 2.71438 0.00000 0.00000 -0.00013 -0.00013 2.71425 D27 0.00010 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D28 -1.78831 0.00000 0.00000 -0.00022 -0.00022 -1.78853 D29 0.90865 0.00000 0.00000 0.00022 0.00022 0.90887 D30 -1.21730 0.00000 0.00000 0.00027 0.00027 -1.21702 D31 3.08765 0.00000 0.00000 0.00027 0.00027 3.08792 D32 3.05429 0.00000 0.00000 0.00019 0.00019 3.05449 D33 0.92834 0.00000 0.00000 0.00025 0.00025 0.92859 D34 -1.04990 0.00000 0.00000 0.00024 0.00024 -1.04965 D35 -1.23565 0.00000 0.00000 0.00020 0.00020 -1.23545 D36 2.92158 0.00000 0.00000 0.00026 0.00026 2.92184 D37 0.94335 0.00000 0.00000 0.00025 0.00025 0.94360 D38 -1.04063 0.00000 0.00000 -0.00006 -0.00006 -1.04069 D39 0.58439 0.00000 0.00000 -0.00016 -0.00016 0.58423 D40 -2.97153 0.00000 0.00000 -0.00009 -0.00009 -2.97162 D41 1.91880 0.00000 0.00000 -0.00011 -0.00011 1.91869 D42 -2.73937 0.00000 0.00000 -0.00021 -0.00021 -2.73958 D43 -0.01211 0.00000 0.00000 -0.00013 -0.00013 -0.01224 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.627119D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0819 -DE/DX = 0.0 ! ! R6 R(3,6) 2.1148 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0828 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0833 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3818 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0833 -DE/DX = 0.0 ! ! R12 R(9,14) 2.1147 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1412 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.3392 -DE/DX = 0.0 ! ! A3 A(3,1,12) 120.7156 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7647 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.9593 -DE/DX = 0.0 ! ! A6 A(1,3,6) 99.9212 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3675 -DE/DX = 0.0 ! ! A8 A(4,3,6) 87.3977 -DE/DX = 0.0 ! ! A9 A(5,3,6) 102.0635 -DE/DX = 0.0 ! ! A10 A(3,6,7) 89.608 -DE/DX = 0.0 ! ! A11 A(3,6,8) 90.0752 -DE/DX = 0.0 ! ! A12 A(3,6,9) 109.8869 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.2045 -DE/DX = 0.0 ! ! A14 A(7,6,9) 120.9029 -DE/DX = 0.0 ! ! A15 A(8,6,9) 120.6496 -DE/DX = 0.0 ! ! A16 A(6,9,10) 120.901 -DE/DX = 0.0 ! ! A17 A(6,9,11) 120.6505 -DE/DX = 0.0 ! ! A18 A(6,9,14) 109.8887 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.2043 -DE/DX = 0.0 ! ! A20 A(10,9,14) 89.6137 -DE/DX = 0.0 ! ! A21 A(11,9,14) 90.0704 -DE/DX = 0.0 ! ! A22 A(1,12,13) 118.3417 -DE/DX = 0.0 ! ! A23 A(1,12,14) 120.7122 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1422 -DE/DX = 0.0 ! ! A25 A(9,14,12) 99.9285 -DE/DX = 0.0 ! ! A26 A(9,14,15) 87.3988 -DE/DX = 0.0 ! ! A27 A(9,14,16) 102.0618 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7674 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9559 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3656 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 156.9654 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.6966 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -109.9341 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) -33.4724 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) 170.2588 -DE/DX = 0.0 ! ! D6 D(12,1,3,6) 59.6281 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -0.0031 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 169.7434 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) -169.7495 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -0.003 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -175.0139 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 70.7815 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -52.0786 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -53.2092 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -167.4137 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 69.7262 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 60.1372 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -54.0673 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -176.9274 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -102.0048 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) 102.4787 -DE/DX = 0.0 ! ! D22 D(3,6,9,14) 0.0103 -DE/DX = 0.0 ! ! D23 D(7,6,9,10) 0.0028 -DE/DX = 0.0 ! ! D24 D(7,6,9,11) -155.5137 -DE/DX = 0.0 ! ! D25 D(7,6,9,14) 102.0179 -DE/DX = 0.0 ! ! D26 D(8,6,9,10) 155.5225 -DE/DX = 0.0 ! ! D27 D(8,6,9,11) 0.006 -DE/DX = 0.0 ! ! D28 D(8,6,9,14) -102.4624 -DE/DX = 0.0 ! ! D29 D(6,9,14,12) 52.062 -DE/DX = 0.0 ! ! D30 D(6,9,14,15) -69.7461 -DE/DX = 0.0 ! ! D31 D(6,9,14,16) 176.9093 -DE/DX = 0.0 ! ! D32 D(10,9,14,12) 174.9981 -DE/DX = 0.0 ! ! D33 D(10,9,14,15) 53.1901 -DE/DX = 0.0 ! ! D34 D(10,9,14,16) -60.1546 -DE/DX = 0.0 ! ! D35 D(11,9,14,12) -70.7975 -DE/DX = 0.0 ! ! D36 D(11,9,14,15) 167.3945 -DE/DX = 0.0 ! ! D37 D(11,9,14,16) 54.0499 -DE/DX = 0.0 ! ! D38 D(1,12,14,9) -59.6237 -DE/DX = 0.0 ! ! D39 D(1,12,14,15) 33.4832 -DE/DX = 0.0 ! ! D40 D(1,12,14,16) -170.2561 -DE/DX = 0.0 ! ! D41 D(13,12,14,9) 109.9389 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -156.9543 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -0.6936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498829 1.167175 0.122686 2 1 0 -0.139010 0.707461 0.877142 3 6 0 1.349305 0.387528 -0.634017 4 1 0 1.712476 0.713487 -1.603704 5 1 0 1.388338 -0.685305 -0.499634 6 6 0 3.210342 1.000618 0.161585 7 1 0 3.717889 0.393270 -0.577315 8 1 0 2.987691 0.481658 1.086092 9 6 0 3.302950 2.378962 0.132188 10 1 0 3.885012 2.881048 -0.630417 11 1 0 3.154424 2.961810 1.033207 12 6 0 0.593344 2.574799 0.092842 13 1 0 0.024773 3.147083 0.825365 14 6 0 1.538296 3.201104 -0.693652 15 1 0 1.851839 2.788990 -1.647741 16 1 0 1.720748 4.263802 -0.604505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379767 2.145004 0.000000 4 H 2.158517 3.095584 1.085558 0.000000 5 H 2.147136 2.483567 1.081921 1.811259 0.000000 6 C 2.716902 3.437459 2.114786 2.332872 2.568900 7 H 3.383973 4.133985 2.369269 2.275454 2.568300 8 H 2.755452 3.141800 2.377381 2.985787 2.536585 9 C 3.054768 3.898200 2.893027 2.883875 3.668061 10 H 3.869206 4.815597 3.556327 3.219552 4.355383 11 H 3.331958 3.994140 3.558794 3.753328 4.332449 12 C 1.411109 2.153699 2.425686 2.755940 3.407539 13 H 2.153723 2.445661 3.391065 3.830288 4.278099 14 C 2.425647 3.391018 2.820546 2.654575 3.894137 15 H 2.755962 3.830310 2.654655 2.080642 3.688320 16 H 3.407491 4.278030 3.894142 3.688252 4.961367 6 7 8 9 10 6 C 0.000000 7 H 1.082797 0.000000 8 H 1.083331 1.818770 0.000000 9 C 1.381764 2.149079 2.146877 0.000000 10 H 2.149061 2.493950 3.083612 1.082799 0.000000 11 H 2.146887 3.083614 2.486313 1.083332 1.818771 12 C 3.054742 3.869232 3.331768 2.716959 3.384077 13 H 3.898175 4.815610 3.993914 3.437579 4.134190 14 C 2.892975 3.556415 3.558597 2.114694 2.369285 15 H 2.884001 3.219849 3.753369 2.332808 2.275350 16 H 3.667990 4.355494 4.332191 2.568794 2.568408 11 12 13 14 15 11 H 0.000000 12 C 2.755575 0.000000 13 H 3.142012 1.089666 0.000000 14 C 2.377219 1.379770 2.145013 0.000000 15 H 2.985645 2.158545 3.095586 1.085557 0.000000 16 H 2.536279 2.147107 2.483531 1.081926 1.811242 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 -1.260326 0.705370 -0.285062 2 1 0 -1.846591 1.222561 -1.044133 3 6 0 -0.379863 1.410229 0.509743 4 1 0 -0.064262 1.040267 1.480291 5 1 0 -0.266339 2.480658 0.400893 6 6 0 1.456361 0.691090 -0.254089 7 1 0 1.983802 1.247374 0.510635 8 1 0 1.292552 1.243228 -1.171649 9 6 0 1.456602 -0.690674 -0.253938 10 1 0 1.984211 -1.246576 0.510951 11 1 0 1.293083 -1.243085 -1.171386 12 6 0 -1.260136 -0.705739 -0.285087 13 1 0 -1.846287 -1.223100 -1.044123 14 6 0 -0.379408 -1.410317 0.509679 15 1 0 -0.063979 -1.040375 1.480287 16 1 0 -0.265564 -2.480709 0.400751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991068 3.8661608 2.4556146 ********************************************************************** 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 -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268452 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280317 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.280335 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862553 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856141 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153922 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862495 0.000000 0.000000 0.000000 14 C 0.000000 4.268429 0.000000 0.000000 15 H 0.000000 0.000000 0.850794 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken charges: 1 1 C -0.153888 2 H 0.137499 3 C -0.268452 4 H 0.149206 5 H 0.134662 6 C -0.280317 7 H 0.137450 8 H 0.143854 9 C -0.280335 10 H 0.137447 11 H 0.143859 12 C -0.153922 13 H 0.137505 14 C -0.268429 15 H 0.149206 16 H 0.134656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016389 3 C 0.015416 6 C 0.000987 9 C 0.000971 12 C -0.016417 14 C 0.015432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440465524014D+02 E-N=-2.461431474315D+02 KE=-2.102704394284D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C6H10|SJ1815|13-Dec-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.4988294773,1.1671751218,0.12268 60264|H,-0.1390103191,0.7074611365,0.8771422521|C,1.3493052416,0.38752 79703,-0.6340166086|H,1.7124764767,0.7134873956,-1.603704325|H,1.38833 78231,-0.6853053335,-0.4996341798|C,3.2103421294,1.000618483,0.1615848 073|H,3.7178886263,0.3932702507,-0.5773151743|H,2.9876909563,0.4816584 273,1.086092024|C,3.3029499335,2.3789618868,0.1321878791|H,3.885012066 9,2.8810481577,-0.6304173891|H,3.1544237386,2.9618103233,1.0332069712| C,0.5933437007,2.574798577,0.0928422438|H,0.0247725325,3.1470826788,0. 8253649751|C,1.5382957435,3.2011035137,-0.6936516883|H,1.8518386094,2. 7889896015,-1.6477407846|H,1.7207479833,4.2638023696,-0.6045052695||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=6.364e-009|RMSF=3.2 49e-006|Dipole=0.2100348,-0.0152064,-0.052698|PG=C01 [X(C6H10)]||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 12:39:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4988294773,1.1671751218,0.1226860264 H,0,-0.1390103191,0.7074611365,0.8771422521 C,0,1.3493052416,0.3875279703,-0.6340166086 H,0,1.7124764767,0.7134873956,-1.603704325 H,0,1.3883378231,-0.6853053335,-0.4996341798 C,0,3.2103421294,1.000618483,0.1615848073 H,0,3.7178886263,0.3932702507,-0.5773151743 H,0,2.9876909563,0.4816584273,1.086092024 C,0,3.3029499335,2.3789618868,0.1321878791 H,0,3.8850120669,2.8810481577,-0.6304173891 H,0,3.1544237386,2.9618103233,1.0332069712 C,0,0.5933437007,2.574798577,0.0928422438 H,0,0.0247725325,3.1470826788,0.8253649751 C,0,1.5382957435,3.2011035137,-0.6936516883 H,0,1.8518386094,2.7889896015,-1.6477407846 H,0,1.7207479833,4.2638023696,-0.6045052695 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(3,6) 2.1148 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(9,14) 2.1147 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1412 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.3392 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 120.7156 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.7647 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.9593 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 99.9212 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.3675 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 87.3977 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 102.0635 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 89.608 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 90.0752 calculate D2E/DX2 analytically ! ! A12 A(3,6,9) 109.8869 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.2045 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 120.9029 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 120.6496 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 120.901 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 120.6505 calculate D2E/DX2 analytically ! ! A18 A(6,9,14) 109.8887 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.2043 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 89.6137 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 90.0704 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 118.3417 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 120.7122 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1422 calculate D2E/DX2 analytically ! ! A25 A(9,14,12) 99.9285 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 87.3988 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 102.0618 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.7674 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.9559 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3656 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 156.9654 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.6966 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -109.9341 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) -33.4724 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) 170.2588 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,6) 59.6281 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) -0.0031 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 169.7434 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) -169.7495 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) -0.003 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,7) -175.0139 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,8) 70.7815 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,9) -52.0786 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,7) -53.2092 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,8) -167.4137 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,9) 69.7262 calculate D2E/DX2 analytically ! ! D17 D(5,3,6,7) 60.1372 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,8) -54.0673 calculate D2E/DX2 analytically ! ! D19 D(5,3,6,9) -176.9274 calculate D2E/DX2 analytically ! ! D20 D(3,6,9,10) -102.0048 calculate D2E/DX2 analytically ! ! D21 D(3,6,9,11) 102.4787 calculate D2E/DX2 analytically ! ! D22 D(3,6,9,14) 0.0103 calculate D2E/DX2 analytically ! ! D23 D(7,6,9,10) 0.0028 calculate D2E/DX2 analytically ! ! D24 D(7,6,9,11) -155.5137 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,14) 102.0179 calculate D2E/DX2 analytically ! ! D26 D(8,6,9,10) 155.5225 calculate D2E/DX2 analytically ! ! D27 D(8,6,9,11) 0.006 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,14) -102.4624 calculate D2E/DX2 analytically ! ! D29 D(6,9,14,12) 52.062 calculate D2E/DX2 analytically ! ! D30 D(6,9,14,15) -69.7461 calculate D2E/DX2 analytically ! ! D31 D(6,9,14,16) 176.9093 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,12) 174.9981 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,15) 53.1901 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,16) -60.1546 calculate D2E/DX2 analytically ! ! D35 D(11,9,14,12) -70.7975 calculate D2E/DX2 analytically ! ! D36 D(11,9,14,15) 167.3945 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,16) 54.0499 calculate D2E/DX2 analytically ! ! D38 D(1,12,14,9) -59.6237 calculate D2E/DX2 analytically ! ! D39 D(1,12,14,15) 33.4832 calculate D2E/DX2 analytically ! ! D40 D(1,12,14,16) -170.2561 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,9) 109.9389 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -156.9543 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -0.6936 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498829 1.167175 0.122686 2 1 0 -0.139010 0.707461 0.877142 3 6 0 1.349305 0.387528 -0.634017 4 1 0 1.712476 0.713487 -1.603704 5 1 0 1.388338 -0.685305 -0.499634 6 6 0 3.210342 1.000618 0.161585 7 1 0 3.717889 0.393270 -0.577315 8 1 0 2.987691 0.481658 1.086092 9 6 0 3.302950 2.378962 0.132188 10 1 0 3.885012 2.881048 -0.630417 11 1 0 3.154424 2.961810 1.033207 12 6 0 0.593344 2.574799 0.092842 13 1 0 0.024773 3.147083 0.825365 14 6 0 1.538296 3.201104 -0.693652 15 1 0 1.851839 2.788990 -1.647741 16 1 0 1.720748 4.263802 -0.604505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379767 2.145004 0.000000 4 H 2.158517 3.095584 1.085558 0.000000 5 H 2.147136 2.483567 1.081921 1.811259 0.000000 6 C 2.716902 3.437459 2.114786 2.332872 2.568900 7 H 3.383973 4.133985 2.369269 2.275454 2.568300 8 H 2.755452 3.141800 2.377381 2.985787 2.536585 9 C 3.054768 3.898200 2.893027 2.883875 3.668061 10 H 3.869206 4.815597 3.556327 3.219552 4.355383 11 H 3.331958 3.994140 3.558794 3.753328 4.332449 12 C 1.411109 2.153699 2.425686 2.755940 3.407539 13 H 2.153723 2.445661 3.391065 3.830288 4.278099 14 C 2.425647 3.391018 2.820546 2.654575 3.894137 15 H 2.755962 3.830310 2.654655 2.080642 3.688320 16 H 3.407491 4.278030 3.894142 3.688252 4.961367 6 7 8 9 10 6 C 0.000000 7 H 1.082797 0.000000 8 H 1.083331 1.818770 0.000000 9 C 1.381764 2.149079 2.146877 0.000000 10 H 2.149061 2.493950 3.083612 1.082799 0.000000 11 H 2.146887 3.083614 2.486313 1.083332 1.818771 12 C 3.054742 3.869232 3.331768 2.716959 3.384077 13 H 3.898175 4.815610 3.993914 3.437579 4.134190 14 C 2.892975 3.556415 3.558597 2.114694 2.369285 15 H 2.884001 3.219849 3.753369 2.332808 2.275350 16 H 3.667990 4.355494 4.332191 2.568794 2.568408 11 12 13 14 15 11 H 0.000000 12 C 2.755575 0.000000 13 H 3.142012 1.089666 0.000000 14 C 2.377219 1.379770 2.145013 0.000000 15 H 2.985645 2.158545 3.095586 1.085557 0.000000 16 H 2.536279 2.147107 2.483531 1.081926 1.811242 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 -1.260326 0.705370 -0.285062 2 1 0 -1.846591 1.222561 -1.044133 3 6 0 -0.379863 1.410229 0.509743 4 1 0 -0.064262 1.040267 1.480291 5 1 0 -0.266339 2.480658 0.400893 6 6 0 1.456361 0.691090 -0.254089 7 1 0 1.983802 1.247374 0.510635 8 1 0 1.292552 1.243228 -1.171649 9 6 0 1.456602 -0.690674 -0.253938 10 1 0 1.984211 -1.246576 0.510951 11 1 0 1.293083 -1.243085 -1.171386 12 6 0 -1.260136 -0.705739 -0.285087 13 1 0 -1.846287 -1.223100 -1.044123 14 6 0 -0.379408 -1.410317 0.509679 15 1 0 -0.063979 -1.040375 1.480287 16 1 0 -0.265564 -2.480709 0.400751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991068 3.8661608 2.4556146 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 144.0465524014 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: "H:\Exercise 1 TS comp\Diels-Alder TS10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860181741 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.70D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268452 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280317 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.280335 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862553 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856141 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153922 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862495 0.000000 0.000000 0.000000 14 C 0.000000 4.268429 0.000000 0.000000 15 H 0.000000 0.000000 0.850794 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken charges: 1 1 C -0.153888 2 H 0.137499 3 C -0.268452 4 H 0.149206 5 H 0.134662 6 C -0.280317 7 H 0.137450 8 H 0.143854 9 C -0.280335 10 H 0.137447 11 H 0.143859 12 C -0.153922 13 H 0.137505 14 C -0.268429 15 H 0.149206 16 H 0.134656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016389 3 C 0.015416 6 C 0.000987 9 C 0.000971 12 C -0.016417 14 C 0.015432 APT charges: 1 1 C -0.194336 2 H 0.154264 3 C -0.219773 4 H 0.122232 5 H 0.154928 6 C -0.303722 7 H 0.150699 8 H 0.135695 9 C -0.303788 10 H 0.150695 11 H 0.135711 12 C -0.194402 13 H 0.154282 14 C -0.219709 15 H 0.122228 16 H 0.154922 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040072 3 C 0.057387 6 C -0.017329 9 C -0.017382 12 C -0.040120 14 C 0.057441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440465524014D+02 E-N=-2.461431474306D+02 KE=-2.102704394284D+01 Exact polarizability: 62.762 -0.001 67.157 6.715 0.002 33.559 Approx polarizability: 52.479 -0.001 60.151 7.643 0.001 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7159 -1.8409 -0.9316 -0.1531 -0.0063 3.0917 Low frequencies --- 4.5121 145.0954 200.5293 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133337 4.9019053 3.6313419 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.7159 145.0953 200.5293 Red. masses -- 6.8313 2.0455 4.7263 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7315 0.5781 2.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 2 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 3 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 4 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 5 1 -0.10 0.06 0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 6 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 7 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 8 1 -0.19 0.05 0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 9 6 0.31 0.14 -0.12 0.07 0.04 0.16 0.02 0.21 -0.09 10 1 -0.19 -0.05 0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 11 1 -0.19 -0.05 0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 12 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 13 1 0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 14 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 15 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 16 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3168 355.0640 406.8690 Red. masses -- 2.6565 2.7485 2.0295 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4119 0.6347 1.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 3 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 4 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 5 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 6 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 7 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 8 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 9 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 10 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 11 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 12 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 13 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 14 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 15 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 16 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.4510 592.4161 662.0100 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5583 3.2331 5.9954 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.07 0.12 -0.13 0.13 0.00 0.00 0.02 2 1 0.25 -0.07 -0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 3 6 -0.09 -0.02 0.08 0.03 0.09 0.07 0.01 -0.01 0.01 4 1 -0.01 -0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 5 1 -0.09 -0.02 0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 6 6 0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 7 1 0.30 0.06 -0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 8 1 0.29 0.05 -0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 9 6 -0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 10 1 -0.30 0.06 0.14 0.00 0.00 0.01 -0.41 0.08 0.29 11 1 -0.29 0.05 0.11 0.04 -0.01 0.00 0.47 -0.07 -0.08 12 6 -0.08 -0.04 0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 13 1 -0.25 -0.07 0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 14 6 0.09 -0.02 -0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 15 1 0.01 -0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 16 1 0.09 -0.02 -0.17 0.14 0.08 0.30 0.02 0.01 0.02 10 11 12 A A A Frequencies -- 712.9381 796.7832 863.1666 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7725 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 2 1 -0.28 0.02 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 3 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 4 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 5 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 6 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 7 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 8 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 9 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 10 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 11 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 12 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 13 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 14 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 16 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9583 924.2066 927.0346 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9133 26.7630 0.8793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 2 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 -0.02 -0.03 3 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 4 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 5 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 6 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 7 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 8 1 -0.24 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 9 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 10 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 11 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 12 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 13 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 14 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 15 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 16 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.6986 973.5303 1035.6156 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4576 2.0761 0.7638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 2 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 3 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 4 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 5 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 6 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 7 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 8 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 9 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 10 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 11 1 0.20 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 12 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 13 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 14 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 15 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 16 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 19 20 21 A A A Frequencies -- 1047.8450 1092.2930 1092.6725 Red. masses -- 1.4826 1.2134 1.3314 Frc consts -- 0.9591 0.8530 0.9366 IR Inten -- 10.1484 111.3910 2.0675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 -0.02 0.00 2 1 -0.04 0.20 0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 3 6 -0.01 -0.10 0.04 0.06 -0.02 -0.05 -0.06 0.03 0.04 4 1 0.15 0.31 0.10 -0.34 0.05 0.11 0.32 -0.13 -0.15 5 1 -0.39 -0.05 -0.28 -0.26 0.04 0.15 0.31 -0.03 -0.09 6 6 -0.03 0.00 0.01 0.05 -0.01 -0.02 -0.09 0.01 0.02 7 1 0.13 -0.02 -0.08 -0.31 0.08 0.16 0.26 -0.09 -0.13 8 1 0.20 -0.04 -0.05 -0.37 0.08 0.11 0.34 -0.01 -0.07 9 6 0.03 0.00 -0.01 0.04 0.01 -0.02 0.09 0.01 -0.02 10 1 -0.13 -0.02 0.08 -0.30 -0.07 0.15 -0.27 -0.09 0.14 11 1 -0.20 -0.04 0.05 -0.36 -0.08 0.11 -0.35 -0.01 0.07 12 6 0.01 0.06 0.07 0.00 0.02 0.02 -0.01 -0.02 0.00 13 1 0.04 0.20 -0.06 0.00 0.06 0.00 0.00 -0.08 0.04 14 6 0.01 -0.10 -0.04 0.06 0.02 -0.05 0.06 0.03 -0.04 15 1 -0.15 0.31 -0.10 -0.32 -0.05 0.11 -0.33 -0.14 0.15 16 1 0.39 -0.05 0.28 -0.25 -0.04 0.15 -0.33 -0.03 0.10 22 23 24 A A A Frequencies -- 1132.4217 1176.4456 1247.8475 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3244 3.2345 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 3 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 4 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 5 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 6 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 8 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 9 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 11 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 13 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 14 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 15 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 16 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0782 1306.1340 1324.1659 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1883 0.3239 23.8832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 5 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 6 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 7 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 8 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 9 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 10 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 11 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 12 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 14 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 16 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2338 1388.7058 1443.9693 Red. masses -- 1.1035 2.1696 3.9004 Frc consts -- 1.1471 2.4652 4.7915 IR Inten -- 9.6737 15.5381 1.3764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 2 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 3 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 4 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 5 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 6 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 7 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 8 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.06 -0.12 9 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 10 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 11 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 12 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 13 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 14 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 15 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 16 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 31 32 33 A A A Frequencies -- 1605.8913 1609.7229 2704.6675 Red. masses -- 8.9513 7.0482 1.0872 Frc consts -- 13.6009 10.7605 4.6858 IR Inten -- 1.6010 0.1671 0.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 0.12 -0.25 -0.21 -0.23 0.00 0.00 0.00 2 1 -0.01 0.03 0.07 0.08 0.37 0.00 0.02 -0.02 0.03 3 6 -0.12 -0.15 -0.13 0.20 0.18 0.20 0.00 -0.01 0.01 4 1 -0.11 0.14 -0.01 0.09 -0.16 0.09 -0.05 0.05 -0.14 5 1 -0.05 -0.09 -0.04 -0.02 0.16 -0.09 0.01 0.08 0.00 6 6 -0.01 0.39 0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.05 7 1 0.11 0.00 0.18 -0.06 0.03 0.02 0.24 0.27 0.33 8 1 -0.08 0.00 -0.19 0.00 0.02 0.02 0.06 -0.26 0.39 9 6 -0.01 -0.39 0.01 -0.01 -0.01 0.01 0.02 0.00 0.05 10 1 0.11 0.00 0.18 0.05 0.03 -0.02 -0.24 0.27 -0.33 11 1 -0.08 0.00 -0.19 0.00 0.02 -0.02 -0.06 -0.26 -0.39 12 6 0.14 -0.35 0.12 0.25 -0.21 0.23 0.00 0.00 0.00 13 1 -0.01 -0.03 0.07 -0.08 0.37 0.00 -0.02 -0.02 -0.03 14 6 -0.12 0.15 -0.13 -0.20 0.18 -0.20 0.00 -0.01 -0.01 15 1 -0.11 -0.14 -0.01 -0.09 -0.16 -0.09 0.05 0.05 0.14 16 1 -0.05 0.09 -0.04 0.02 0.16 0.09 -0.01 0.08 0.00 34 35 36 A A A Frequencies -- 2708.7085 2711.7422 2735.7921 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4449 10.0170 86.9657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 1 0.09 -0.08 0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 3 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 4 1 -0.18 0.16 -0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 5 1 0.05 0.36 -0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 7 1 0.03 0.03 0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 8 1 0.00 -0.02 0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 10 1 0.03 -0.03 0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 11 1 0.00 0.02 0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 12 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.09 0.08 0.11 0.11 0.10 0.14 0.02 0.02 0.02 14 6 0.01 0.04 0.04 0.01 0.04 0.04 0.00 0.00 0.00 15 1 -0.18 -0.16 -0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 16 1 0.05 -0.36 -0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0799 2758.4304 2762.5855 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8941 90.7395 28.1691 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 2 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 -0.02 0.01 -0.02 3 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 0.03 0.02 4 1 -0.04 0.03 -0.11 -0.02 0.04 -0.07 -0.10 0.13 -0.32 5 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 -0.06 -0.50 0.05 6 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.02 0.00 7 1 0.01 0.01 0.02 0.19 0.20 0.28 0.11 0.12 0.16 8 1 -0.01 0.02 -0.04 -0.07 0.21 -0.36 -0.04 0.13 -0.21 9 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.02 0.00 10 1 -0.01 0.01 -0.02 0.19 -0.20 0.28 -0.11 0.12 -0.16 11 1 0.01 0.02 0.04 -0.07 -0.21 -0.36 0.04 0.13 0.21 12 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 13 1 0.37 0.32 0.47 0.16 0.14 0.20 0.02 0.01 0.02 14 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.03 -0.02 15 1 0.04 0.03 0.11 -0.02 -0.04 -0.07 0.10 0.13 0.32 16 1 -0.02 0.16 0.01 -0.04 0.28 0.03 0.06 -0.50 -0.05 40 41 42 A A A Frequencies -- 2763.7520 2771.6661 2774.1299 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.1119 24.7742 140.8958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 3 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 4 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 5 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 6 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 7 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 8 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 9 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 10 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 11 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 12 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 14 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 15 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 16 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25173 466.80449 734.94480 X 0.99964 -0.00006 0.02685 Y 0.00006 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39911 3.86616 2.45561 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.8 (Joules/Mol) 81.09341 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.76 288.52 391.80 510.86 585.39 (Kelvin) 672.56 852.35 952.48 1025.76 1146.39 1241.90 1291.96 1329.73 1333.79 1373.60 1400.69 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.37 1867.64 1879.23 1905.18 1911.03 1998.04 2077.55 2310.52 2316.03 3891.41 3897.22 3901.59 3936.19 3959.62 3968.76 3974.74 3976.42 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129076D-45 -45.889155 -105.663684 Total V=0 0.356989D+14 13.552654 31.206140 Vib (Bot) 0.328837D-58 -58.483019 -134.662127 Vib (Bot) 1 0.139944D+01 0.145953 0.336069 Vib (Bot) 2 0.994144D+00 -0.002551 -0.005873 Vib (Bot) 3 0.708853D+00 -0.149444 -0.344107 Vib (Bot) 4 0.517907D+00 -0.285748 -0.657959 Vib (Bot) 5 0.435855D+00 -0.360658 -0.830447 Vib (Bot) 6 0.361612D+00 -0.441757 -1.017183 Vib (Bot) 7 0.254016D+00 -0.595139 -1.370357 Vib (V=0) 0.909474D+01 0.958790 2.207696 Vib (V=0) 1 0.198608D+01 0.297996 0.686160 Vib (V=0) 2 0.161280D+01 0.207580 0.477971 Vib (V=0) 3 0.136745D+01 0.135912 0.312949 Vib (V=0) 4 0.121988D+01 0.086317 0.198753 Vib (V=0) 5 0.116330D+01 0.065692 0.151262 Vib (V=0) 6 0.111706D+01 0.048077 0.110700 Vib (V=0) 7 0.106082D+01 0.025644 0.059047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128066 11.807809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002972 -0.000002226 -0.000000758 2 1 0.000000072 -0.000003001 0.000000017 3 6 -0.000000078 0.000009041 0.000004653 4 1 0.000000621 -0.000001372 0.000001267 5 1 -0.000000503 0.000001416 -0.000000325 6 6 -0.000000977 0.000007160 -0.000000668 7 1 -0.000000452 0.000002082 0.000000025 8 1 -0.000000036 0.000000167 -0.000001219 9 6 -0.000002021 -0.000007718 0.000000104 10 1 -0.000000226 -0.000000854 0.000000648 11 1 0.000000986 -0.000001834 0.000000635 12 6 0.000006356 -0.000007411 -0.000007136 13 1 0.000002406 0.000001027 0.000001801 14 6 -0.000003825 0.000007006 0.000000428 15 1 0.000000278 -0.000003662 0.000002635 16 1 0.000000373 0.000000179 -0.000002106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009041 RMS 0.000003249 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010528 RMS 0.000001998 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56160 Eigenvalues --- 0.56701 0.64384 Eigenvectors required to have negative eigenvalues: R12 R6 R9 R3 D24 1 -0.59266 -0.59265 0.16022 -0.15735 0.15621 D26 D39 D4 R14 R2 1 -0.15617 0.13974 -0.13972 0.13640 0.13639 Angle between quadratic step and forces= 74.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60738 -0.00001 0.00000 0.00000 0.00000 2.60738 R3 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R4 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R5 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R6 3.99637 0.00000 0.00000 -0.00010 -0.00010 3.99626 R7 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 2.61115 -0.00001 0.00000 -0.00001 -0.00001 2.61114 R10 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R11 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R12 3.99619 0.00000 0.00000 0.00007 0.00007 3.99626 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R15 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R16 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 A1 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A2 2.06541 0.00001 0.00000 0.00004 0.00004 2.06545 A3 2.10689 -0.00001 0.00000 -0.00004 -0.00004 2.10684 A4 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A5 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A6 1.74395 0.00000 0.00000 0.00005 0.00005 1.74401 A7 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A8 1.52538 0.00000 0.00000 -0.00001 -0.00001 1.52537 A9 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A10 1.56395 0.00000 0.00000 0.00005 0.00005 1.56401 A11 1.57211 0.00000 0.00000 -0.00002 -0.00002 1.57209 A12 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A13 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A14 2.11015 0.00000 0.00000 -0.00003 -0.00003 2.11013 A15 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A16 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A17 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A18 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A19 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A20 1.56405 0.00000 0.00000 -0.00005 -0.00005 1.56401 A21 1.57203 0.00000 0.00000 0.00006 0.00006 1.57209 A22 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A23 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A24 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A25 1.74408 0.00000 0.00000 -0.00007 -0.00007 1.74401 A26 1.52540 0.00000 0.00000 -0.00002 -0.00002 1.52537 A27 1.78131 0.00000 0.00000 0.00003 0.00003 1.78134 A28 2.12524 0.00000 0.00000 -0.00004 -0.00004 2.12521 A29 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A30 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 D1 2.73956 0.00000 0.00000 -0.00003 -0.00003 2.73953 D2 0.01216 0.00000 0.00000 0.00003 0.00003 0.01219 D3 -1.91871 0.00000 0.00000 0.00000 0.00000 -1.91871 D4 -0.58420 0.00000 0.00000 -0.00005 -0.00005 -0.58425 D5 2.97158 0.00000 0.00000 0.00002 0.00002 2.97159 D6 1.04071 0.00000 0.00000 -0.00002 -0.00002 1.04069 D7 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 D8 2.96258 0.00000 0.00000 0.00003 0.00003 2.96261 D9 -2.96269 0.00000 0.00000 0.00007 0.00007 -2.96261 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 -3.05457 0.00000 0.00000 0.00012 0.00012 -3.05445 D12 1.23537 0.00000 0.00000 0.00012 0.00012 1.23549 D13 -0.90894 0.00000 0.00000 0.00012 0.00012 -0.90882 D14 -0.92868 0.00000 0.00000 0.00014 0.00014 -0.92854 D15 -2.92192 0.00000 0.00000 0.00013 0.00013 -2.92179 D16 1.21695 0.00000 0.00000 0.00013 0.00013 1.21709 D17 1.04959 0.00000 0.00000 0.00012 0.00012 1.04971 D18 -0.94365 0.00000 0.00000 0.00011 0.00011 -0.94354 D19 -3.08797 0.00000 0.00000 0.00011 0.00011 -3.08785 D20 -1.78032 0.00000 0.00000 -0.00011 -0.00011 -1.78043 D21 1.78859 0.00000 0.00000 -0.00012 -0.00012 1.78847 D22 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D23 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D24 -2.71423 0.00000 0.00000 -0.00006 -0.00006 -2.71429 D25 1.78055 0.00000 0.00000 -0.00012 -0.00012 1.78043 D26 2.71438 0.00000 0.00000 -0.00009 -0.00009 2.71429 D27 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D28 -1.78831 0.00000 0.00000 -0.00016 -0.00016 -1.78847 D29 0.90865 0.00000 0.00000 0.00017 0.00017 0.90882 D30 -1.21730 0.00000 0.00000 0.00021 0.00021 -1.21709 D31 3.08765 0.00000 0.00000 0.00020 0.00020 3.08785 D32 3.05429 0.00000 0.00000 0.00015 0.00015 3.05445 D33 0.92834 0.00000 0.00000 0.00020 0.00020 0.92854 D34 -1.04990 0.00000 0.00000 0.00019 0.00019 -1.04971 D35 -1.23565 0.00000 0.00000 0.00016 0.00016 -1.23549 D36 2.92158 0.00000 0.00000 0.00020 0.00020 2.92179 D37 0.94335 0.00000 0.00000 0.00019 0.00019 0.94354 D38 -1.04063 0.00000 0.00000 -0.00006 -0.00006 -1.04069 D39 0.58439 0.00000 0.00000 -0.00014 -0.00014 0.58425 D40 -2.97153 0.00000 0.00000 -0.00006 -0.00006 -2.97159 D41 1.91880 0.00000 0.00000 -0.00008 -0.00008 1.91871 D42 -2.73937 0.00000 0.00000 -0.00016 -0.00016 -2.73953 D43 -0.01211 0.00000 0.00000 -0.00009 -0.00009 -0.01219 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.060372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0819 -DE/DX = 0.0 ! ! R6 R(3,6) 2.1148 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0828 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0833 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3818 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0833 -DE/DX = 0.0 ! ! R12 R(9,14) 2.1147 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1412 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.3392 -DE/DX = 0.0 ! ! A3 A(3,1,12) 120.7156 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7647 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.9593 -DE/DX = 0.0 ! ! A6 A(1,3,6) 99.9212 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3675 -DE/DX = 0.0 ! ! A8 A(4,3,6) 87.3977 -DE/DX = 0.0 ! ! A9 A(5,3,6) 102.0635 -DE/DX = 0.0 ! ! A10 A(3,6,7) 89.608 -DE/DX = 0.0 ! ! A11 A(3,6,8) 90.0752 -DE/DX = 0.0 ! ! A12 A(3,6,9) 109.8869 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.2045 -DE/DX = 0.0 ! ! A14 A(7,6,9) 120.9029 -DE/DX = 0.0 ! ! A15 A(8,6,9) 120.6496 -DE/DX = 0.0 ! ! A16 A(6,9,10) 120.901 -DE/DX = 0.0 ! ! A17 A(6,9,11) 120.6505 -DE/DX = 0.0 ! ! A18 A(6,9,14) 109.8887 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.2043 -DE/DX = 0.0 ! ! A20 A(10,9,14) 89.6137 -DE/DX = 0.0 ! ! A21 A(11,9,14) 90.0704 -DE/DX = 0.0 ! ! A22 A(1,12,13) 118.3417 -DE/DX = 0.0 ! ! A23 A(1,12,14) 120.7122 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1422 -DE/DX = 0.0 ! ! A25 A(9,14,12) 99.9285 -DE/DX = 0.0 ! ! A26 A(9,14,15) 87.3988 -DE/DX = 0.0 ! ! A27 A(9,14,16) 102.0618 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7674 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9559 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3656 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 156.9654 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.6966 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -109.9341 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) -33.4724 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) 170.2588 -DE/DX = 0.0 ! ! D6 D(12,1,3,6) 59.6281 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -0.0031 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 169.7434 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) -169.7495 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -0.003 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -175.0139 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 70.7815 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -52.0786 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -53.2092 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -167.4137 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 69.7262 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 60.1372 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -54.0673 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -176.9274 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -102.0048 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) 102.4787 -DE/DX = 0.0 ! ! D22 D(3,6,9,14) 0.0103 -DE/DX = 0.0 ! ! D23 D(7,6,9,10) 0.0028 -DE/DX = 0.0 ! ! D24 D(7,6,9,11) -155.5137 -DE/DX = 0.0 ! ! D25 D(7,6,9,14) 102.0179 -DE/DX = 0.0 ! ! D26 D(8,6,9,10) 155.5225 -DE/DX = 0.0 ! ! D27 D(8,6,9,11) 0.006 -DE/DX = 0.0 ! ! D28 D(8,6,9,14) -102.4624 -DE/DX = 0.0 ! ! D29 D(6,9,14,12) 52.062 -DE/DX = 0.0 ! ! D30 D(6,9,14,15) -69.7461 -DE/DX = 0.0 ! ! D31 D(6,9,14,16) 176.9093 -DE/DX = 0.0 ! ! D32 D(10,9,14,12) 174.9981 -DE/DX = 0.0 ! ! D33 D(10,9,14,15) 53.1901 -DE/DX = 0.0 ! ! D34 D(10,9,14,16) -60.1546 -DE/DX = 0.0 ! ! D35 D(11,9,14,12) -70.7975 -DE/DX = 0.0 ! ! D36 D(11,9,14,15) 167.3945 -DE/DX = 0.0 ! ! D37 D(11,9,14,16) 54.0499 -DE/DX = 0.0 ! ! D38 D(1,12,14,9) -59.6237 -DE/DX = 0.0 ! ! D39 D(1,12,14,15) 33.4832 -DE/DX = 0.0 ! ! D40 D(1,12,14,16) -170.2561 -DE/DX = 0.0 ! ! D41 D(13,12,14,9) 109.9389 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -156.9543 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -0.6936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C6H10|SJ1815|13-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.4988294773,1.1671751218,0.1226860264|H,-0.139 0103191,0.7074611365,0.8771422521|C,1.3493052416,0.3875279703,-0.63401 66086|H,1.7124764767,0.7134873956,-1.603704325|H,1.3883378231,-0.68530 53335,-0.4996341798|C,3.2103421294,1.000618483,0.1615848073|H,3.717888 6263,0.3932702507,-0.5773151743|H,2.9876909563,0.4816584273,1.08609202 4|C,3.3029499335,2.3789618868,0.1321878791|H,3.8850120669,2.8810481577 ,-0.6304173891|H,3.1544237386,2.9618103233,1.0332069712|C,0.5933437007 ,2.574798577,0.0928422438|H,0.0247725325,3.1470826788,0.8253649751|C,1 .5382957435,3.2011035137,-0.6936516883|H,1.8518386094,2.7889896015,-1. 6477407846|H,1.7207479833,4.2638023696,-0.6045052695||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.1128602|RMSD=4.090e-010|RMSF=3.249e-006|ZeroPo int=0.1292306|Thermal=0.1356487|Dipole=0.2100348,-0.0152064,-0.052698| DipoleDeriv=-0.2924038,-0.1281828,-0.0526386,0.0938385,-0.1128673,0.07 83261,0.068271,-0.04924,-0.1777366,0.1946516,0.0543795,-0.0198361,0.06 75539,0.1017377,-0.0363126,-0.063182,-0.0401238,0.1664028,-0.0208312,- 0.0490635,0.0453697,-0.0064126,-0.3473067,0.0147907,0.0281412,-0.02409 68,-0.2911818,0.1035709,-0.0270191,-0.0166996,-0.0024006,0.0654203,-0. 0260054,0.0099941,0.0772057,0.1977038,0.1004786,-0.0158042,0.0103551,0 .0206102,0.2535028,0.0229349,0.0048267,-0.0294072,0.1108039,-0.3682919 ,0.1942673,0.0436201,0.0203293,-0.2377591,0.0097913,-0.0716023,0.01219 08,-0.3051142,0.1866296,-0.0279071,0.0063709,-0.061454,0.1385408,0.019 1569,-0.0686193,0.0672105,0.1269253,0.1040485,0.0100349,-0.0138316,-0. 0255496,0.1304153,-0.0387953,0.0855909,-0.0799823,0.1726199,-0.394505, -0.1711353,0.0494421,-0.0022293,-0.2126987,-0.0194223,-0.0723755,-0.00 59256,-0.3041611,0.1973898,0.0199043,0.0027037,0.0500839,0.1242653,-0. 0198734,-0.0793659,-0.0573701,0.1304292,0.1068528,-0.0069952,-0.008023 6,0.0329047,0.1325674,0.0418973,0.0943894,0.0695236,0.1677139,-0.28474 92,0.1486861,-0.0687345,-0.0676538,-0.1220743,-0.0727285,0.0774985,0.0 368632,-0.1763816,0.1766669,-0.064951,-0.0120977,-0.079937,0.123329,0. 0406847,-0.0539619,0.0502207,0.1628493,-0.0189852,0.0066107,0.0419803, -0.0366213,-0.3486961,-0.0182127,0.0319299,0.0225422,-0.291446,0.10674 32,0.0206712,-0.0136997,-0.0031107,0.0603448,0.0337998,-0.0000477,-0.0 720957,0.1995962,0.1026253,0.0365122,0.0056956,0.0000619,0.2513051,-0. 0300333,0.0087595,0.0224646,0.1108359|Polar=63.0908407,0.1459996,67.14 02879,-5.984828,-0.3170802,33.2467204|HyperPolar=-59.5888958,2.5852862 ,-7.3532482,0.6682696,-21.7640151,0.6338055,-12.2273523,-7.3717694,1.0 329303,1.1430519|PG=C01 [X(C6H10)]|NImag=1||0.39886291,-0.04125643,0.6 3188378,-0.24108771,0.03598828,0.38590021,-0.10284627,-0.04044975,0.07 253899,0.11412470,-0.04452880,-0.06632118,0.05481865,0.05314193,0.0934 3431,0.06927981,0.05891805,-0.12357663,-0.10445075,-0.06404254,0.14290 834,-0.16625782,0.01753218,0.10134241,-0.01224314,0.00889744,0.0273781 7,0.18231013,0.14654540,-0.18165475,-0.12481556,-0.00169383,0.00590215 ,-0.00091942,-0.14473099,0.53492898,0.14821475,-0.11577353,-0.19082323 ,0.02449853,-0.01086753,-0.01921338,-0.22409966,0.07132848,0.44213599, -0.01563700,0.01437978,0.02909711,0.00193676,0.00124240,0.00404855,-0. 03438540,-0.02020563,0.05191392,0.06151846,0.00613984,0.01031912,-0.01 246250,0.00196600,-0.00092263,0.00014642,-0.01478025,-0.05272560,0.049 60576,0.01723590,0.05932291,0.01458549,0.00642048,-0.02048417,0.002658 64,-0.00067497,0.00078200,0.06946055,0.05091922,-0.18502000,-0.0745773 1,-0.05385670,0.22189807,-0.00100311,0.02395467,0.00239479,-0.00151047 ,0.00040500,-0.00123485,-0.03439204,0.00437531,-0.00127234,0.00476782, -0.00714045,0.00428173,0.03675884,0.01107468,-0.02987659,-0.00592998,0 .00009277,0.00040099,-0.00067518,0.00741808,-0.22108598,0.02429348,-0. 00141018,-0.01200632,0.00804556,-0.01435436,0.26740334,0.00506744,-0.0 1694813,0.00194927,-0.00077977,-0.00079741,-0.00071265,-0.00044805,0.0 2612325,-0.03897695,0.00318312,0.02059607,-0.00438656,-0.00699199,-0.0 2386999,0.04098072,-0.04873802,0.08196107,0.02988304,-0.00241800,0.000 06265,-0.00248449,0.11203325,0.00365761,0.00637189,-0.01608666,-0.0033 8280,-0.01566749,-0.00460346,-0.00384643,-0.00203534,0.11677682,-0.031 81292,0.08257472,0.03115561,-0.00261995,-0.00022775,-0.00287516,0.1150 9722,-0.01275084,0.00521352,-0.01086269,-0.00135659,-0.00872113,-0.007 26294,-0.00416560,-0.00355213,-0.09650454,0.63359853,-0.01282018,0.028 97818,0.01279556,-0.00088139,0.00005975,-0.00129115,0.04237314,0.00164 398,-0.00796745,-0.01171413,-0.00218730,-0.01145390,-0.00100602,-0.001 03743,-0.00003153,-0.13092549,-0.04808634,0.37521139,0.00297917,-0.008 58989,-0.00341313,0.00026506,-0.00003597,0.00042806,-0.02628749,0.0005 0210,-0.00004833,-0.00059153,0.00039131,-0.00038614,-0.00079793,-0.000 55207,0.00002841,-0.06426531,0.06428499,0.06720046,0.08241586,0.000344 53,-0.00043771,-0.00022776,0.00003156,0.00001640,0.00000701,0.00027571 ,0.00063147,-0.00025885,0.00007193,0.00035896,0.00027924,-0.00068749,0 .00011996,-0.00010114,0.04985407,-0.09096786,-0.06946500,-0.06002063,0 .12193664,0.00141559,-0.00304044,-0.00144383,0.00015180,-0.00000199,0. 00016100,-0.00520281,-0.00002879,0.00101530,-0.00077998,0.00005534,0.0 0046576,-0.00014257,0.00019524,0.00003215,0.06517821,-0.06615293,-0.12 369958,-0.07573962,0.08767283,0.14035489,0.00102677,-0.00746439,-0.004 28618,0.00008596,0.00001790,0.00013745,-0.01802503,-0.00017581,-0.0088 1410,0.00051208,0.00007379,0.00038951,-0.00027359,-0.00023947,-0.00057 903,-0.03133814,-0.00393752,0.03774082,0.00065468,-0.00260627,0.012580 42,0.04102840,0.00066028,-0.00037524,-0.00012799,0.00001964,0.00006749 ,-0.00003163,-0.00053961,0.00072102,0.00047807,0.00000536,-0.00001131, 0.00016966,-0.00056059,0.00006242,-0.00056426,-0.01577364,-0.07520818, 0.07508267,0.00266375,0.00601767,-0.00797554,0.02300703,0.10283843,0.0 0049215,-0.00415961,-0.00182495,0.00010013,-0.00007190,0.00027478,-0.0 1349621,-0.00008196,-0.00696400,0.00037711,0.00016000,-0.00010456,-0.0 0033055,-0.00054069,-0.00011323,0.04127957,0.08341187,-0.17315726,0.00 900586,0.00470390,-0.01901804,-0.04103316,-0.09483153,0.20260496,-0.02 537275,0.05835532,0.01936339,-0.00136588,0.00010512,-0.00189309,0.0622 7937,-0.01076059,-0.00160629,-0.00666060,-0.00215162,-0.00424656,-0.00 156486,-0.00019431,-0.00084295,-0.11036654,-0.09701387,-0.01180793,0.0 0903422,0.01348943,0.00503269,0.00990579,-0.00856861,0.00502503,0.1508 6021,0.02624404,-0.08810766,-0.02982032,0.00302563,0.00038233,0.002371 35,-0.11413209,-0.00066198,-0.00459735,0.00925237,0.00201906,0.0060375 9,0.00158852,0.00022322,0.00117250,0.06020024,-0.37785559,0.04040106,- 0.00644187,-0.03429023,-0.01422857,-0.01606197,-0.03072127,0.00759332, 0.15639411,0.60385573,-0.00802120,0.03035751,0.01057436,-0.00099715,-0 .00008663,-0.00091962,0.03184402,-0.00510537,0.00005495,-0.00378040,-0 .00128213,-0.00260038,-0.00083355,-0.00007330,-0.00058433,-0.01957009, -0.02539178,-0.07711796,0.00543468,-0.02248943,0.00208668,0.00538546,0 .02747035,-0.00163443,-0.12941261,0.05500284,0.37085254,0.00244946,-0. 00829977,-0.00270825,0.00022407,0.00000045,0.00029881,-0.00935300,0.00 057125,-0.00005939,0.00078248,0.00010410,0.00048229,0.00013816,-0.0000 4782,0.00008494,0.00736605,0.00121610,0.00833385,-0.00241143,-0.000182 64,-0.00155670,0.00381901,0.00008125,0.00132766,-0.07943749,-0.0623369 9,0.07847233,0.09852942,0.00000882,0.00150521,0.00034644,-0.00013629,- 0.00005759,0.00002153,0.00169754,-0.00053735,0.00007550,-0.00019500,-0 .00009321,-0.00008064,-0.00013954,-0.00001451,-0.00011915,-0.01873327, -0.03103343,0.02302192,0.00038675,-0.00039384,0.00046252,-0.00086470,- 0.00296939,-0.00014211,-0.04801791,-0.07048662,0.05772308,0.05915063,0 .09885790,0.00014829,-0.00344506,-0.00090195,0.00026609,0.00008934,-0. 00002958,-0.00428340,0.00029630,-0.00037393,0.00023997,-0.00000862,0.0 0032759,0.00017457,0.00001074,0.00018172,0.00767563,0.01482991,0.00049 368,-0.00161431,-0.00021633,0.00038559,0.00210853,0.00026886,0.0005796 7,0.07541663,0.05475418,-0.12901210,-0.08925476,-0.07515437,0.14732315 ,0.00233503,-0.00748638,-0.00238760,0.00019619,0.00002130,0.00012832,- 0.00923600,0.00037487,-0.00022072,0.00083207,0.00013022,0.00047786,0.0 0017238,-0.00001949,0.00012163,0.01246120,0.01027866,0.00119032,0.0038 1031,0.00003791,0.00204458,-0.00255203,-0.00037721,-0.00139896,-0.0293 3588,-0.00135091,0.02701890,0.00080618,0.00387007,0.01332385,0.0358728 9,0.00001911,0.00134506,0.00039696,-0.00014532,-0.00005258,0.00002510, 0.00168785,-0.00050344,0.00009741,-0.00012231,-0.00005093,-0.00010556, -0.00013174,-0.00003290,-0.00012571,0.00282585,-0.03473667,-0.02654624 ,-0.00093915,-0.00296999,-0.00039514,0.00060394,-0.00042301,0.00009459 ,0.01060759,-0.08431780,-0.08326452,-0.00158212,0.00589917,0.00516568, -0.01485424,0.11644064,0.00191601,-0.00389073,-0.00159067,-0.00001893, -0.00006672,0.00029618,-0.00419408,0.00021959,0.00012385,0.00042330,0. 00006431,0.00021395,-0.00002235,-0.00003504,-0.00003814,0.00380703,-0. 00681913,-0.00017227,0.00136591,0.00011389,0.00058808,-0.00141690,0.00 013399,0.00050369,0.02891038,-0.09196154,-0.16603920,0.00831215,-0.006 93694,-0.01905143,-0.02688376,0.10317519,0.19415782,-0.07356362,0.0336 8584,0.01630160,-0.00125508,-0.01879001,0.00528409,0.04729958,0.014347 24,0.00008761,-0.00640041,-0.00137683,-0.00307287,0.00123723,0.0021019 8,0.00246051,-0.03766546,-0.03343784,-0.01046364,0.00352590,-0.0002566 6,0.00060691,0.00330449,-0.00018197,0.00241445,-0.05301333,0.04926563, -0.01849033,0.00400465,-0.00086532,0.00183114,0.00189595,-0.00092109,0 .00107472,0.41259579,-0.06169237,-0.28562903,0.04919996,-0.01314544,-0 .02870618,0.00718619,0.12236932,-0.05841297,-0.02497633,-0.00971260,-0 .00325876,-0.00678357,0.00022406,-0.00106537,-0.00128706,-0.06418769,- 0.07570236,-0.02517654,0.00791558,0.00056500,0.00331114,0.00711934,0.0 0051796,0.00348900,-0.06261263,0.08413024,-0.02984615,0.00784642,-0.00 132125,0.00279499,0.00698641,-0.00105304,0.00400508,0.06027230,0.61607 282,0.01217634,-0.04233206,-0.07959010,0.00630688,0.02161765,-0.000067 90,-0.03600909,-0.01647565,0.00730988,0.00279073,0.00008439,0.00096399 ,0.00551690,-0.00015710,0.00189986,0.02604176,0.03070129,0.01045917,-0 .00308066,-0.00004231,-0.00103700,-0.00273437,-0.00016259,-0.00173460, 0.02830768,-0.03802684,0.01551341,-0.00370133,0.00067945,-0.00158580,- 0.00454089,0.00067028,-0.00201493,-0.24657685,-0.01329843,0.38797855,0 .00250535,0.00904972,0.00297396,-0.00014086,-0.00019031,-0.00096958,0. 00525506,-0.00093499,0.00168409,-0.00039909,0.00012603,-0.00002160,0.0 0002724,-0.00005483,-0.00005960,-0.00175782,-0.00278254,-0.00085706,0. 00023860,0.00010696,0.00024676,0.00020836,0.00010952,-0.00001435,-0.00 204872,0.00283359,-0.00100007,0.00026274,-0.00005835,0.00015297,0.0000 8157,-0.00001675,0.00011023,-0.09058919,0.04626597,0.06257327,0.099148 80,0.01468851,-0.03365826,-0.02088867,0.00007080,-0.00072329,-0.000143 39,-0.00100528,-0.00294025,0.00034532,-0.00009638,0.00004216,0.0000613 3,0.00053364,-0.00022815,-0.00014547,0.00009014,0.00068380,0.00015115, -0.00002814,-0.00007835,-0.00012201,-0.00005095,-0.00006278,0.00008403 ,0.00009400,-0.00047040,0.00002374,0.00002078,0.00001702,-0.00001232,- 0.00001359,0.00007616,0.00006631,0.05019101,-0.08387823,-0.06584814,-0 .05772519,0.11449032,0.00365188,-0.00643393,0.00112529,-0.00094540,0.0 0030070,-0.00005261,0.00456009,-0.00034014,0.00169890,-0.00037509,0.00 008071,-0.00013051,-0.00015540,-0.00009769,-0.00013187,-0.00219652,-0. 00215682,-0.00082845,0.00029405,-0.00005959,-0.00002332,0.00012616,-0. 00002715,0.00029411,-0.00208233,0.00313960,-0.00141853,0.00042254,-0.0 0005799,0.00016260,0.00014185,0.00002143,0.00027076,0.05862604,-0.0694 6433,-0.11827770,-0.09247758,0.07880243,0.13682791,0.02721860,-0.13516 632,-0.02786506,0.00538411,0.00007592,0.00455514,-0.11001060,0.0087552 8,0.00356443,0.01044278,0.00301319,0.00650514,0.00109151,0.00028638,0. 00075001,0.07778866,0.10484993,0.02760927,-0.00951255,-0.00066949,-0.0 0423635,-0.00936191,-0.00066947,-0.00413358,0.09422646,-0.12767002,0.0 4693043,-0.02592303,0.00308858,-0.00520779,-0.01766924,0.00244584,-0.0 1345580,-0.18748511,-0.01140637,0.11768992,-0.01272445,-0.00518809,0.0 2748129,0.22562551,-0.02568446,-0.03637793,0.02306463,-0.00011790,-0.0 0307784,-0.00007079,0.00501058,-0.00908950,0.00291520,-0.00029520,-0.0 0276790,-0.00089613,-0.00089975,0.00031694,-0.00037273,0.00014235,-0.0 1583446,0.00147061,0.00063617,-0.00038552,0.00027856,0.00080989,-0.000 37355,0.00036242,-0.01785097,0.00464375,-0.00778163,0.00308064,0.00029 588,0.00074599,0.00227937,0.00038775,0.00156956,-0.13835957,-0.1510270 6,0.10883973,0.00530029,0.00668643,-0.00386082,0.17624846,0.48669891,0 .00445571,0.02697532,0.00536297,0.00161891,-0.00036592,0.00170819,0.00 324376,-0.00312022,-0.00267391,-0.00027942,-0.00182340,-0.00024155,-0. 00020103,-0.00016898,0.00003780,-0.00121012,0.00514043,-0.00028703,-0. 00006960,-0.00006452,-0.00037051,-0.00023846,-0.00004395,0.00012398,0. 00608321,-0.00618205,-0.00753624,-0.00006339,0.00028431,0.00098819,-0. 00887435,0.00038608,-0.00699761,0.16833603,0.09324131,-0.20021333,0.02 551167,0.00641273,-0.01951535,-0.23864673,-0.04308287,0.44701745,-0.00 487404,0.01006134,0.00234941,-0.00039647,0.00013892,-0.00038804,0.0098 6661,-0.00140771,-0.00000222,-0.00068659,-0.00042810,-0.00070195,0.000 03103,-0.00006913,0.00004871,-0.00747168,-0.00813692,-0.00322026,0.000 78139,0.00008736,0.00023442,0.00081770,0.00002288,0.00040865,-0.014014 34,0.01210508,-0.01183428,-0.00063964,0.00002893,-0.00077896,0.0004950 5,-0.00005923,0.00035374,-0.01776767,-0.00930515,0.03091420,0.00147926 ,-0.00139297,0.00405292,-0.02976447,0.01883064,0.04361507,0.05653012,0 .00150319,-0.00449527,-0.00023142,-0.00006827,0.00003420,-0.00003658,- 0.00443068,-0.00208837,0.00193461,0.00062933,0.00101674,-0.00058629,-0 .00007414,0.00013643,-0.00021637,0.00322015,0.00264420,0.00154561,-0.0 0020130,-0.00008916,-0.00000552,-0.00022678,-0.00003702,-0.00010917,0. 00448251,-0.00291486,0.00336313,-0.00027416,0.00039625,0.00005331,-0.0 0012732,-0.00000966,-0.00021284,-0.00173429,0.01252354,0.00706876,-0.0 0217242,-0.00045968,-0.00062836,0.01414440,-0.06213613,-0.06132558,-0. 01950334,0.06954153,-0.00218752,0.00733679,0.00067248,-0.00002606,-0.0 0006526,-0.00012536,0.00673112,0.00009915,-0.00034230,-0.00064264,0.00 063008,-0.00007573,-0.00013412,0.00023582,-0.00015568,-0.00514228,-0.0 0561500,-0.00241290,0.00049672,0.00003278,0.00032521,0.00049569,0.0000 5120,0.00021428,-0.01455962,0.01034556,-0.01197740,-0.00040548,-0.0002 2204,0.00047680,0.00036763,-0.00022420,-0.00008820,0.01367089,-0.00968 185,-0.02055601,0.00281662,0.00036970,0.00077585,0.06104751,-0.0649888 4,-0.18022263,-0.06546765,0.06983108,0.21666542,0.00091067,-0.00025329 ,0.00550670,-0.00004124,-0.00056401,-0.00011745,0.00116020,0.00077869, -0.00021268,0.00005172,0.00007918,-0.00016850,-0.00007773,-0.00018566, -0.00000737,-0.00172274,-0.00136293,-0.00075577,0.00016105,0.00012350, 0.00016660,0.00018908,0.00010125,-0.00002247,-0.00313240,0.00709314,-0 .00115046,-0.00061757,0.00077932,-0.00019848,-0.00016398,0.00058175,-0 .00028037,-0.00612996,-0.02695009,0.00432957,-0.00154735,-0.00018812,- 0.00112422,-0.03931271,-0.02913044,-0.00328171,0.00561076,0.00483403,0 .00293789,0.04466319,-0.00225487,-0.00069586,-0.00046656,0.00002821,-0 .00014865,0.00011827,-0.00036561,0.00026857,0.00018552,0.00008304,0.00 011472,-0.00022739,0.00016963,-0.00018843,0.00020834,0.00041451,0.0003 3785,0.00014403,0.00002830,-0.00003318,-0.00002500,-0.00000446,-0.0000 4307,0.00003794,0.00364280,-0.00542899,0.00138069,0.00065205,-0.000064 02,-0.00017230,0.00025056,0.00000143,0.00057473,-0.01393859,-0.0237558 4,0.00668147,0.00014355,0.00050367,0.00078261,-0.03214081,-0.21795848, -0.01626191,-0.00097235,-0.01406241,-0.00813556,0.04426368,0.26115208, 0.00271060,0.00105632,0.00185641,-0.00004112,0.00015438,-0.00014284,0. 00080563,0.00025713,0.00001709,0.00007325,0.00019634,-0.00015457,-0.00 004200,-0.00019489,0.00005015,-0.00100712,-0.00108419,-0.00054078,0.00 009906,0.00011552,0.00017752,0.00013702,0.00010820,-0.00004469,-0.0016 8916,0.00400087,-0.00024230,0.00001612,0.00009805,0.00003571,-0.000509 59,0.00063037,-0.00016225,0.00790609,0.01727968,0.00095384,-0.00067029 ,0.00084368,-0.00077836,-0.00258221,-0.01819364,-0.03717964,0.00041450 ,-0.02044295,-0.00317442,-0.00562015,0.01517446,0.03932992||0.00000297 ,0.00000223,0.00000076,-0.00000007,0.00000300,-0.00000002,0.00000008,- 0.00000904,-0.00000465,-0.00000062,0.00000137,-0.00000127,0.00000050,- 0.00000142,0.00000032,0.00000098,-0.00000716,0.00000067,0.00000045,-0. 00000208,-0.00000002,0.00000004,-0.00000017,0.00000122,0.00000202,0.00 000772,-0.00000010,0.00000023,0.00000085,-0.00000065,-0.00000099,0.000 00183,-0.00000063,-0.00000636,0.00000741,0.00000714,-0.00000241,-0.000 00103,-0.00000180,0.00000383,-0.00000701,-0.00000043,-0.00000028,0.000 00366,-0.00000263,-0.00000037,-0.00000018,0.00000211|||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 12:39:30 2017.