Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6920. 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 16-Dec-2015 ****************************************** %chk=H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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 -1.01737 0.26055 0. O -1.591 -0.34473 -1.13664 C -1.01737 0.26055 -2.27328 C -0.02116 1.27716 -1.8118 C -0.02116 1.27716 -0.46149 H 0.55365 1.8757 -2.51867 H 0.55365 1.8757 0.24539 O -1.40558 -0.12479 -3.36082 O -1.40558 -0.12479 1.08754 C -2.76188 2.74045 -1.86086 C -1.85178 3.45376 -2.54514 H -3.51309 2.116 -2.36915 H -1.81852 3.43265 -3.64617 C -2.76188 2.74045 -0.41243 C -1.85178 3.45376 0.27186 H -3.51309 2.116 0.09587 H -1.81852 3.43265 1.37289 C -0.86063 4.34639 -0.3756 H 0.16621 4.07414 -0.0051 H -1.05793 5.39372 -0.01181 C -0.86063 4.34639 -1.89769 H 0.16621 4.07414 -2.26818 H -1.05793 5.39372 -2.26147 Add virtual bond connecting atoms H19 and H7 Dist= 4.24D+00. Add virtual bond connecting atoms H22 and H6 Dist= 4.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4097 estimate D2E/DX2 ! ! R2 R(1,5) 1.4963 estimate D2E/DX2 ! ! R3 R(1,9) 1.2174 estimate D2E/DX2 ! ! R4 R(2,3) 1.4097 estimate D2E/DX2 ! ! R5 R(3,4) 1.4963 estimate D2E/DX2 ! ! R6 R(3,8) 1.2174 estimate D2E/DX2 ! ! R7 R(4,5) 1.3503 estimate D2E/DX2 ! ! R8 R(4,6) 1.0901 estimate D2E/DX2 ! ! R9 R(5,7) 1.0901 estimate D2E/DX2 ! ! R10 R(6,22) 2.2463 estimate D2E/DX2 ! ! R11 R(7,19) 2.2463 estimate D2E/DX2 ! ! R12 R(10,11) 1.3436 estimate D2E/DX2 ! ! R13 R(10,12) 1.1012 estimate D2E/DX2 ! ! R14 R(10,14) 1.4484 estimate D2E/DX2 ! ! R15 R(11,13) 1.1017 estimate D2E/DX2 ! ! R16 R(11,21) 1.4827 estimate D2E/DX2 ! ! R17 R(14,15) 1.3436 estimate D2E/DX2 ! ! R18 R(14,16) 1.1012 estimate D2E/DX2 ! ! R19 R(15,17) 1.1017 estimate D2E/DX2 ! ! R20 R(15,18) 1.4827 estimate D2E/DX2 ! ! R21 R(18,19) 1.1251 estimate D2E/DX2 ! ! R22 R(18,20) 1.1261 estimate D2E/DX2 ! ! R23 R(18,21) 1.5221 estimate D2E/DX2 ! ! R24 R(21,22) 1.1251 estimate D2E/DX2 ! ! R25 R(21,23) 1.1261 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.2973 estimate D2E/DX2 ! ! A2 A(2,1,9) 117.0415 estimate D2E/DX2 ! ! A3 A(5,1,9) 134.6612 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.468 estimate D2E/DX2 ! ! A5 A(2,3,4) 108.2973 estimate D2E/DX2 ! ! A6 A(2,3,8) 117.0415 estimate D2E/DX2 ! ! A7 A(4,3,8) 134.6612 estimate D2E/DX2 ! ! A8 A(3,4,5) 107.964 estimate D2E/DX2 ! ! A9 A(3,4,6) 121.6089 estimate D2E/DX2 ! ! A10 A(5,4,6) 130.4246 estimate D2E/DX2 ! ! A11 A(1,5,4) 107.964 estimate D2E/DX2 ! ! A12 A(1,5,7) 121.6089 estimate D2E/DX2 ! ! A13 A(4,5,7) 130.4246 estimate D2E/DX2 ! ! A14 A(4,6,22) 111.969 estimate D2E/DX2 ! ! A15 A(5,7,19) 111.969 estimate D2E/DX2 ! ! A16 A(11,10,12) 121.8735 estimate D2E/DX2 ! ! A17 A(11,10,14) 120.616 estimate D2E/DX2 ! ! A18 A(12,10,14) 117.4892 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.281 estimate D2E/DX2 ! ! A20 A(10,11,21) 123.368 estimate D2E/DX2 ! ! A21 A(13,11,21) 115.3245 estimate D2E/DX2 ! ! A22 A(10,14,15) 120.616 estimate D2E/DX2 ! ! A23 A(10,14,16) 117.4892 estimate D2E/DX2 ! ! A24 A(15,14,16) 121.8735 estimate D2E/DX2 ! ! A25 A(14,15,17) 121.281 estimate D2E/DX2 ! ! A26 A(14,15,18) 123.368 estimate D2E/DX2 ! ! A27 A(17,15,18) 115.3245 estimate D2E/DX2 ! ! A28 A(15,18,19) 108.701 estimate D2E/DX2 ! ! A29 A(15,18,20) 107.5611 estimate D2E/DX2 ! ! A30 A(15,18,21) 115.8918 estimate D2E/DX2 ! ! A31 A(19,18,20) 106.1756 estimate D2E/DX2 ! ! A32 A(19,18,21) 109.2269 estimate D2E/DX2 ! ! A33 A(20,18,21) 108.8469 estimate D2E/DX2 ! ! A34 A(7,19,18) 115.5289 estimate D2E/DX2 ! ! A35 A(11,21,18) 115.8918 estimate D2E/DX2 ! ! A36 A(11,21,22) 108.701 estimate D2E/DX2 ! ! A37 A(11,21,23) 107.5611 estimate D2E/DX2 ! ! A38 A(18,21,22) 109.2269 estimate D2E/DX2 ! ! A39 A(18,21,23) 108.8469 estimate D2E/DX2 ! ! A40 A(22,21,23) 106.1756 estimate D2E/DX2 ! ! A41 A(6,22,21) 115.5289 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.9586 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 179.1171 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 0.5961 estimate D2E/DX2 ! ! D4 D(2,1,5,7) -179.9203 estimate D2E/DX2 ! ! D5 D(9,1,5,4) -179.4986 estimate D2E/DX2 ! ! D6 D(9,1,5,7) -0.015 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.9586 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -179.1171 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -0.5961 estimate D2E/DX2 ! ! D10 D(2,3,4,6) 179.9203 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 179.4986 estimate D2E/DX2 ! ! D12 D(8,3,4,6) 0.015 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,7) -179.4223 estimate D2E/DX2 ! ! D15 D(6,4,5,1) 179.4223 estimate D2E/DX2 ! ! D16 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,6,22) 119.4584 estimate D2E/DX2 ! ! D18 D(5,4,6,22) -59.8963 estimate D2E/DX2 ! ! D19 D(1,5,7,19) -119.4584 estimate D2E/DX2 ! ! D20 D(4,5,7,19) 59.8963 estimate D2E/DX2 ! ! D21 D(4,6,22,21) -30.2141 estimate D2E/DX2 ! ! D22 D(5,7,19,18) 30.2141 estimate D2E/DX2 ! ! D23 D(12,10,11,13) -0.539 estimate D2E/DX2 ! ! D24 D(12,10,11,21) 177.5 estimate D2E/DX2 ! ! D25 D(14,10,11,13) 177.7401 estimate D2E/DX2 ! ! D26 D(14,10,11,21) -4.2209 estimate D2E/DX2 ! ! D27 D(11,10,14,15) 0.0 estimate D2E/DX2 ! ! D28 D(11,10,14,16) -178.3526 estimate D2E/DX2 ! ! D29 D(12,10,14,15) 178.3526 estimate D2E/DX2 ! ! D30 D(12,10,14,16) 0.0 estimate D2E/DX2 ! ! D31 D(10,11,21,18) 4.0375 estimate D2E/DX2 ! ! D32 D(10,11,21,22) 127.4571 estimate D2E/DX2 ! ! D33 D(10,11,21,23) -117.985 estimate D2E/DX2 ! ! D34 D(13,11,21,18) -177.8166 estimate D2E/DX2 ! ! D35 D(13,11,21,22) -54.397 estimate D2E/DX2 ! ! D36 D(13,11,21,23) 60.1609 estimate D2E/DX2 ! ! D37 D(10,14,15,17) -177.7401 estimate D2E/DX2 ! ! D38 D(10,14,15,18) 4.2209 estimate D2E/DX2 ! ! D39 D(16,14,15,17) 0.539 estimate D2E/DX2 ! ! D40 D(16,14,15,18) -177.5 estimate D2E/DX2 ! ! D41 D(14,15,18,19) -127.4571 estimate D2E/DX2 ! ! D42 D(14,15,18,20) 117.985 estimate D2E/DX2 ! ! D43 D(14,15,18,21) -4.0375 estimate D2E/DX2 ! ! D44 D(17,15,18,19) 54.397 estimate D2E/DX2 ! ! D45 D(17,15,18,20) -60.1609 estimate D2E/DX2 ! ! D46 D(17,15,18,21) 177.8166 estimate D2E/DX2 ! ! D47 D(15,18,19,7) 39.3682 estimate D2E/DX2 ! ! D48 D(20,18,19,7) 154.8267 estimate D2E/DX2 ! ! D49 D(21,18,19,7) -87.9545 estimate D2E/DX2 ! ! D50 D(15,18,21,11) 0.0 estimate D2E/DX2 ! ! D51 D(15,18,21,22) -123.1443 estimate D2E/DX2 ! ! D52 D(15,18,21,23) 121.3373 estimate D2E/DX2 ! ! D53 D(19,18,21,11) 123.1443 estimate D2E/DX2 ! ! D54 D(19,18,21,22) 0.0 estimate D2E/DX2 ! ! D55 D(19,18,21,23) -115.5184 estimate D2E/DX2 ! ! D56 D(20,18,21,11) -121.3373 estimate D2E/DX2 ! ! D57 D(20,18,21,22) 115.5184 estimate D2E/DX2 ! ! D58 D(20,18,21,23) 0.0 estimate D2E/DX2 ! ! D59 D(11,21,22,6) -39.3682 estimate D2E/DX2 ! ! D60 D(18,21,22,6) 87.9545 estimate D2E/DX2 ! ! D61 D(23,21,22,6) -154.8267 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 137 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017370 0.260546 0.000000 2 8 0 -1.590998 -0.344725 -1.136641 3 6 0 -1.017370 0.260546 -2.273282 4 6 0 -0.021161 1.277159 -1.811795 5 6 0 -0.021161 1.277159 -0.461487 6 1 0 0.553652 1.875700 -2.518672 7 1 0 0.553652 1.875700 0.245390 8 8 0 -1.405583 -0.124793 -3.360824 9 8 0 -1.405583 -0.124793 1.087542 10 6 0 -2.761880 2.740453 -1.860857 11 6 0 -1.851784 3.453757 -2.545138 12 1 0 -3.513093 2.115996 -2.369148 13 1 0 -1.818523 3.432653 -3.646168 14 6 0 -2.761880 2.740453 -0.412425 15 6 0 -1.851784 3.453757 0.271856 16 1 0 -3.513093 2.115996 0.095866 17 1 0 -1.818523 3.432653 1.372886 18 6 0 -0.860626 4.346392 -0.375597 19 1 0 0.166214 4.074138 -0.005098 20 1 0 -1.057931 5.393722 -0.011812 21 6 0 -0.860626 4.346392 -1.897685 22 1 0 0.166214 4.074138 -2.268184 23 1 0 -1.057931 5.393722 -2.261470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409736 0.000000 3 C 2.273282 1.409736 0.000000 4 C 2.304026 2.355998 1.496297 0.000000 5 C 1.496297 2.355998 2.304026 1.350308 0.000000 6 H 3.379429 3.382280 2.266506 1.090108 2.218259 7 H 2.266506 3.382280 3.379429 2.218259 1.090108 8 O 3.405045 2.242708 1.217351 2.506309 3.505460 9 O 1.217351 2.242708 3.405045 3.505460 2.506309 10 C 3.557533 3.378428 3.059959 3.107278 3.407493 11 C 4.167802 4.059598 3.311608 2.937099 3.525672 12 H 3.909500 3.356884 3.111353 3.634265 4.066498 13 H 4.898842 4.540713 3.548088 3.352848 4.244862 14 C 3.059959 3.378428 3.557533 3.407493 3.107278 15 C 3.311608 4.059598 4.167802 3.525672 2.937099 16 H 3.111353 3.356884 3.909500 4.066498 3.634265 17 H 3.548088 4.540713 4.898842 4.244862 3.352848 18 C 4.106066 4.808244 4.507762 3.491068 3.183123 19 H 3.993042 4.888204 4.592278 3.335019 2.840157 20 H 5.133350 5.871897 5.609402 4.610957 4.268863 21 C 4.507762 4.808244 4.106066 3.183123 3.491068 22 H 4.592278 4.888204 3.993042 2.840157 3.335019 23 H 5.609402 5.871897 5.133350 4.268863 4.610957 6 7 8 9 10 6 H 0.000000 7 H 2.764062 0.000000 8 O 2.924003 4.565671 0.000000 9 O 4.565671 2.924003 4.448366 0.000000 10 C 3.489021 4.022043 3.507004 4.329230 0.000000 11 C 2.876993 4.007921 3.697358 5.118738 1.343621 12 H 4.076581 4.840658 3.232051 4.627250 1.101194 13 H 3.053287 4.816175 3.592682 5.935819 2.134572 14 C 4.022043 3.489021 4.329230 3.507004 1.448432 15 C 4.007921 2.876993 5.118738 3.697358 2.426014 16 H 4.840658 4.076581 4.627250 3.232051 2.187014 17 H 4.816175 3.053287 5.935819 3.592682 3.438918 18 C 3.563323 2.913782 5.403707 4.735953 2.898242 19 H 3.361739 2.246326 5.600220 4.614697 3.714336 20 H 4.610643 3.878122 6.464577 5.637681 3.655441 21 C 2.913782 3.563323 4.735953 5.403707 2.489008 22 H 2.246326 3.361739 4.614697 5.600220 3.243203 23 H 3.878122 4.610643 5.637681 6.464577 3.178643 11 12 13 14 15 11 C 0.000000 12 H 2.140216 0.000000 13 H 1.101734 2.497185 0.000000 14 C 2.426014 2.187014 3.438918 0.000000 15 C 2.816994 3.394769 3.918222 1.343621 0.000000 16 H 3.394769 2.465014 4.313696 1.101194 2.140216 17 H 3.918222 4.313696 5.019054 2.134572 1.101734 18 C 2.546782 3.998061 3.528331 2.489008 1.482696 19 H 3.302876 4.791696 4.196198 3.243203 2.129294 20 H 3.288070 4.725287 4.199147 3.178643 2.115215 21 C 1.482696 3.497503 2.193098 2.898242 2.546782 22 H 2.129294 4.169150 2.499905 3.714336 3.302876 23 H 2.115215 4.096694 2.518269 3.655441 3.288070 16 17 18 19 20 16 H 0.000000 17 H 2.497185 0.000000 18 C 3.497503 2.193098 0.000000 19 H 4.169150 2.499905 1.125074 0.000000 20 H 4.096694 2.518269 1.126130 1.799966 0.000000 21 C 3.998061 3.528331 1.522088 2.170347 2.166182 22 H 4.791696 4.196198 2.170347 2.263086 2.886355 23 H 4.725287 4.199147 2.166182 2.886355 2.249658 21 22 23 21 C 0.000000 22 H 1.125074 0.000000 23 H 1.126130 1.799966 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211366 -1.606155 1.136641 2 8 0 -0.398255 -2.175158 0.000000 3 6 0 0.211366 -1.606155 -1.136641 4 6 0 1.267967 -0.652463 -0.675154 5 6 0 1.267967 -0.652463 0.675154 6 1 0 1.878359 -0.090250 -1.382031 7 1 0 1.878359 -0.090250 1.382031 8 8 0 -0.199718 -1.966994 -2.224183 9 8 0 -0.199718 -1.966994 2.224183 10 6 0 -1.377988 0.975939 -0.724216 11 6 0 -0.425914 1.632165 -1.408497 12 1 0 -2.166035 0.398662 -1.232507 13 1 0 -0.394008 1.609064 -2.509527 14 6 0 -1.377988 0.975939 0.724216 15 6 0 -0.425914 1.632165 1.408497 16 1 0 -2.166035 0.398662 1.232507 17 1 0 -0.394008 1.609064 2.509527 18 6 0 0.618052 2.462421 0.761044 19 1 0 1.626291 2.127790 1.131543 20 1 0 0.485261 3.519869 1.124829 21 6 0 0.618052 2.462421 -0.761044 22 1 0 1.626291 2.127790 -1.131543 23 1 0 0.485261 3.519869 -1.124829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1915922 0.7571251 0.6006029 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8905824433 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 28 Cut=1.00D-07 Err=7.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.836623856870E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55558 -1.45635 -1.43638 -1.38586 -1.26981 Alpha occ. eigenvalues -- -1.17598 -1.17573 -0.98244 -0.89563 -0.84666 Alpha occ. eigenvalues -- -0.84280 -0.83328 -0.68849 -0.65548 -0.64666 Alpha occ. eigenvalues -- -0.64665 -0.62248 -0.60545 -0.59490 -0.56701 Alpha occ. eigenvalues -- -0.56231 -0.56086 -0.55686 -0.52719 -0.50614 Alpha occ. eigenvalues -- -0.47385 -0.46985 -0.44685 -0.44567 -0.44240 Alpha occ. eigenvalues -- -0.43583 -0.43428 -0.41948 -0.33753 Alpha virt. eigenvalues -- -0.04971 -0.00086 0.04266 0.04302 0.05300 Alpha virt. eigenvalues -- 0.06633 0.07223 0.08950 0.12536 0.12563 Alpha virt. eigenvalues -- 0.12733 0.12860 0.13481 0.14074 0.14304 Alpha virt. eigenvalues -- 0.14682 0.14869 0.15719 0.16059 0.16387 Alpha virt. eigenvalues -- 0.17669 0.17797 0.18451 0.19813 0.19936 Alpha virt. eigenvalues -- 0.21024 0.21542 0.21780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.680151 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.254320 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.680151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151138 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.812007 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.812007 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.236588 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.236588 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.146837 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.162065 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856682 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.868784 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.146837 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.162065 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856682 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868784 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132077 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.922218 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.904293 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.132077 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.922218 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.904293 Mulliken charges: 1 1 C 0.319849 2 O -0.254320 3 C 0.319849 4 C -0.151138 5 C -0.151138 6 H 0.187993 7 H 0.187993 8 O -0.236588 9 O -0.236588 10 C -0.146837 11 C -0.162065 12 H 0.143318 13 H 0.131216 14 C -0.146837 15 C -0.162065 16 H 0.143318 17 H 0.131216 18 C -0.132077 19 H 0.077782 20 H 0.095707 21 C -0.132077 22 H 0.077782 23 H 0.095707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.319849 2 O -0.254320 3 C 0.319849 4 C 0.036855 5 C 0.036855 8 O -0.236588 9 O -0.236588 10 C -0.003519 11 C -0.030849 14 C -0.003519 15 C -0.030849 18 C 0.041412 21 C 0.041412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3734 Y= 3.6861 Z= 0.0000 Tot= 4.9967 N-N= 4.578905824433D+02 E-N=-8.180252536637D+02 KE=-4.691780465505D+01 Symmetry A' KE=-2.837902890069D+01 Symmetry A" KE=-1.853877575436D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713142 -0.001292767 0.000002876 2 8 -0.000032961 -0.000759116 0.000000000 3 6 0.000713142 -0.001292767 -0.000002876 4 6 0.002088288 -0.002643398 0.000002057 5 6 0.002088288 -0.002643398 -0.000002057 6 1 0.000227143 -0.000273925 0.000006393 7 1 0.000227143 -0.000273925 -0.000006393 8 8 -0.000015096 -0.000795910 0.000049274 9 8 -0.000015096 -0.000795910 -0.000049274 10 6 -0.000663933 0.001367342 -0.000006678 11 6 -0.001413131 0.002214400 -0.000051019 12 1 -0.000049602 0.000105534 0.000002159 13 1 -0.000184334 0.000265199 0.000006948 14 6 -0.000663933 0.001367342 0.000006678 15 6 -0.001413131 0.002214400 0.000051019 16 1 -0.000049602 0.000105534 -0.000002159 17 1 -0.000184334 0.000265199 -0.000006948 18 6 -0.000649876 0.001320453 0.000008796 19 1 -0.000095950 -0.000000494 -0.000012240 20 1 0.000059829 0.000113126 0.000002621 21 6 -0.000649876 0.001320453 -0.000008796 22 1 -0.000095950 -0.000000494 0.000012240 23 1 0.000059829 0.000113126 -0.000002621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643398 RMS 0.000869834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019902302 RMS 0.003472349 Search for a local minimum. Step number 1 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00633 0.00951 0.00992 0.01017 Eigenvalues --- 0.01288 0.01387 0.01419 0.01568 0.01646 Eigenvalues --- 0.01678 0.01785 0.01942 0.02100 0.02108 Eigenvalues --- 0.02412 0.02428 0.03365 0.03548 0.04904 Eigenvalues --- 0.05407 0.07195 0.07440 0.08209 0.08492 Eigenvalues --- 0.09813 0.14420 0.15043 0.15974 0.15989 Eigenvalues --- 0.15991 0.15995 0.15996 0.18679 0.21182 Eigenvalues --- 0.21973 0.22602 0.24613 0.25000 0.25000 Eigenvalues --- 0.28419 0.29347 0.30868 0.30950 0.30950 Eigenvalues --- 0.31209 0.32554 0.32864 0.33491 0.33491 Eigenvalues --- 0.33550 0.33550 0.33699 0.33946 0.34090 Eigenvalues --- 0.37381 0.41336 0.42920 0.51104 0.53547 Eigenvalues --- 0.55308 0.96567 0.96567 RFO step: Lambda=-1.64295453D-02 EMin= 3.60960110D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.29495933 RMS(Int)= 0.00964515 Iteration 2 RMS(Cart)= 0.02086521 RMS(Int)= 0.00066069 Iteration 3 RMS(Cart)= 0.00023680 RMS(Int)= 0.00065713 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00065713 ClnCor: largest displacement from symmetrization is 3.23D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66401 0.00041 0.00000 -0.00082 -0.00059 2.66343 R2 2.82759 0.00112 0.00000 0.00366 0.00357 2.83116 R3 2.30046 0.00021 0.00000 0.00019 0.00019 2.30065 R4 2.66401 0.00041 0.00000 -0.00082 -0.00059 2.66343 R5 2.82759 0.00112 0.00000 0.00366 0.00357 2.83116 R6 2.30046 0.00021 0.00000 0.00019 0.00019 2.30065 R7 2.55171 0.00001 0.00000 0.00138 0.00080 2.55251 R8 2.06001 0.00158 0.00000 0.00355 0.00336 2.06337 R9 2.06001 0.00158 0.00000 0.00355 0.00336 2.06337 R10 4.24494 0.00575 0.00000 0.14198 0.14202 4.38696 R11 4.24494 0.00575 0.00000 0.14198 0.14202 4.38696 R12 2.53908 -0.00060 0.00000 -0.00010 -0.00022 2.53886 R13 2.08095 -0.00003 0.00000 -0.00007 -0.00007 2.08089 R14 2.73714 -0.00059 0.00000 0.00100 0.00077 2.73791 R15 2.08198 -0.00002 0.00000 -0.00004 -0.00004 2.08193 R16 2.80189 -0.00056 0.00000 -0.00248 -0.00238 2.79951 R17 2.53908 -0.00060 0.00000 -0.00010 -0.00022 2.53886 R18 2.08095 -0.00003 0.00000 -0.00007 -0.00007 2.08089 R19 2.08198 -0.00002 0.00000 -0.00004 -0.00004 2.08193 R20 2.80189 -0.00056 0.00000 -0.00248 -0.00238 2.79951 R21 2.12608 0.00383 0.00000 0.01040 0.01050 2.13658 R22 2.12808 0.00010 0.00000 0.00026 0.00026 2.12833 R23 2.87633 0.00027 0.00000 -0.00170 -0.00118 2.87515 R24 2.12608 0.00383 0.00000 0.01040 0.01050 2.13658 R25 2.12808 0.00010 0.00000 0.00026 0.00026 2.12833 A1 1.89014 -0.00018 0.00000 0.00176 0.00146 1.89161 A2 2.04276 -0.00054 0.00000 -0.00295 -0.00292 2.03984 A3 2.35028 0.00071 0.00000 0.00116 0.00118 2.35146 A4 1.87567 0.00023 0.00000 -0.00108 -0.00095 1.87472 A5 1.89014 -0.00018 0.00000 0.00176 0.00146 1.89161 A6 2.04276 -0.00054 0.00000 -0.00295 -0.00292 2.03984 A7 2.35028 0.00071 0.00000 0.00116 0.00118 2.35146 A8 1.88433 0.00006 0.00000 -0.00124 -0.00101 1.88332 A9 2.12248 0.00307 0.00000 -0.00633 -0.00500 2.11748 A10 2.27634 -0.00313 0.00000 0.00792 0.00566 2.28200 A11 1.88433 0.00006 0.00000 -0.00124 -0.00101 1.88332 A12 2.12248 0.00307 0.00000 -0.00633 -0.00500 2.11748 A13 2.27634 -0.00313 0.00000 0.00792 0.00566 2.28200 A14 1.95423 0.00684 0.00000 0.08019 0.07678 2.03101 A15 1.95423 0.00684 0.00000 0.08019 0.07678 2.03101 A16 2.12709 0.00005 0.00000 -0.00053 -0.00051 2.12659 A17 2.10515 -0.00011 0.00000 0.00104 0.00100 2.10614 A18 2.05057 0.00005 0.00000 -0.00042 -0.00040 2.05017 A19 2.11675 -0.00014 0.00000 0.00146 0.00126 2.11801 A20 2.15318 0.00033 0.00000 -0.00336 -0.00312 2.15006 A21 2.01279 -0.00021 0.00000 0.00132 0.00110 2.01389 A22 2.10515 -0.00011 0.00000 0.00104 0.00100 2.10614 A23 2.05057 0.00005 0.00000 -0.00042 -0.00040 2.05017 A24 2.12709 0.00005 0.00000 -0.00053 -0.00051 2.12659 A25 2.11675 -0.00014 0.00000 0.00146 0.00126 2.11801 A26 2.15318 0.00033 0.00000 -0.00336 -0.00312 2.15006 A27 2.01279 -0.00021 0.00000 0.00132 0.00110 2.01389 A28 1.89719 0.00519 0.00000 0.04669 0.04666 1.94385 A29 1.87730 -0.00284 0.00000 -0.01924 -0.01934 1.85795 A30 2.02269 -0.00028 0.00000 0.00185 0.00162 2.02431 A31 1.85311 -0.00082 0.00000 -0.01957 -0.01923 1.83389 A32 1.90637 -0.00358 0.00000 -0.00343 -0.00448 1.90189 A33 1.89974 0.00230 0.00000 -0.00878 -0.00861 1.89113 A34 2.01636 0.01990 0.00000 0.12030 0.11932 2.13568 A35 2.02269 -0.00028 0.00000 0.00185 0.00162 2.02431 A36 1.89719 0.00519 0.00000 0.04669 0.04666 1.94385 A37 1.87730 -0.00284 0.00000 -0.01924 -0.01934 1.85795 A38 1.90637 -0.00358 0.00000 -0.00343 -0.00448 1.90189 A39 1.89974 0.00230 0.00000 -0.00878 -0.00861 1.89113 A40 1.85311 -0.00082 0.00000 -0.01957 -0.01923 1.83389 A41 2.01636 0.01990 0.00000 0.12030 0.11932 2.13568 D1 -0.01673 -0.00024 0.00000 -0.00189 -0.00201 -0.01874 D2 3.12618 0.00022 0.00000 0.01858 0.01833 -3.13867 D3 0.01040 0.00015 0.00000 0.00118 0.00125 0.01165 D4 -3.14020 0.00028 0.00000 0.03773 0.03727 -3.10294 D5 -3.13284 -0.00042 0.00000 -0.02446 -0.02429 3.12605 D6 -0.00026 -0.00029 0.00000 0.01209 0.01172 0.01146 D7 0.01673 0.00024 0.00000 0.00189 0.00201 0.01874 D8 -3.12618 -0.00022 0.00000 -0.01858 -0.01833 3.13867 D9 -0.01040 -0.00015 0.00000 -0.00118 -0.00125 -0.01165 D10 3.14020 -0.00028 0.00000 -0.03773 -0.03727 3.10294 D11 3.13284 0.00042 0.00000 0.02446 0.02429 -3.12605 D12 0.00026 0.00029 0.00000 -0.01209 -0.01172 -0.01146 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13151 -0.00019 0.00000 -0.04078 -0.04053 3.11114 D15 3.13151 0.00019 0.00000 0.04078 0.04053 -3.11114 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.08494 0.00601 0.00000 0.15240 0.15332 2.23826 D18 -1.04539 0.00582 0.00000 0.10681 0.10814 -0.93725 D19 -2.08494 -0.00601 0.00000 -0.15240 -0.15332 -2.23826 D20 1.04539 -0.00582 0.00000 -0.10681 -0.10814 0.93725 D21 -0.52734 -0.00392 0.00000 -0.06016 -0.06039 -0.58772 D22 0.52734 0.00392 0.00000 0.06016 0.06039 0.58772 D23 -0.00941 0.00015 0.00000 0.00987 0.00984 0.00043 D24 3.09796 -0.00071 0.00000 -0.01155 -0.01158 3.08638 D25 3.10215 -0.00024 0.00000 0.01346 0.01338 3.11553 D26 -0.07367 -0.00110 0.00000 -0.00795 -0.00804 -0.08171 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.11284 0.00037 0.00000 -0.00344 -0.00338 -3.11622 D29 3.11284 -0.00037 0.00000 0.00344 0.00338 3.11622 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.07047 0.00104 0.00000 0.00763 0.00771 0.07818 D32 2.22455 0.00026 0.00000 0.04199 0.04206 2.26660 D33 -2.05923 0.00044 0.00000 0.03263 0.03237 -2.02686 D34 -3.10349 0.00023 0.00000 -0.01261 -0.01253 -3.11602 D35 -0.94941 -0.00055 0.00000 0.02175 0.02182 -0.92759 D36 1.05001 -0.00037 0.00000 0.01239 0.01213 1.06214 D37 -3.10215 0.00024 0.00000 -0.01346 -0.01338 -3.11553 D38 0.07367 0.00110 0.00000 0.00795 0.00804 0.08171 D39 0.00941 -0.00015 0.00000 -0.00987 -0.00984 -0.00043 D40 -3.09796 0.00071 0.00000 0.01155 0.01158 -3.08638 D41 -2.22455 -0.00026 0.00000 -0.04199 -0.04206 -2.26660 D42 2.05923 -0.00044 0.00000 -0.03263 -0.03237 2.02686 D43 -0.07047 -0.00104 0.00000 -0.00763 -0.00771 -0.07818 D44 0.94941 0.00055 0.00000 -0.02175 -0.02182 0.92759 D45 -1.05001 0.00037 0.00000 -0.01239 -0.01213 -1.06214 D46 3.10349 -0.00023 0.00000 0.01261 0.01253 3.11602 D47 0.68710 0.00596 0.00000 0.07376 0.07491 0.76202 D48 2.70224 0.00473 0.00000 0.06391 0.06446 2.76670 D49 -1.53510 0.00518 0.00000 0.04127 0.04212 -1.49297 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.14927 -0.00381 0.00000 -0.06076 -0.06037 -2.20965 D52 2.11774 -0.00214 0.00000 -0.03076 -0.03064 2.08709 D53 2.14927 0.00381 0.00000 0.06076 0.06037 2.20965 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01618 0.00167 0.00000 0.03000 0.02973 -1.98645 D56 -2.11774 0.00214 0.00000 0.03076 0.03064 -2.08709 D57 2.01618 -0.00167 0.00000 -0.03000 -0.02973 1.98645 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.68710 -0.00596 0.00000 -0.07376 -0.07491 -0.76202 D60 1.53510 -0.00518 0.00000 -0.04127 -0.04212 1.49297 D61 -2.70224 -0.00473 0.00000 -0.06391 -0.06446 -2.76670 Item Value Threshold Converged? Maximum Force 0.019902 0.000450 NO RMS Force 0.003472 0.000300 NO Maximum Displacement 0.998236 0.001800 NO RMS Displacement 0.308568 0.001200 NO Predicted change in Energy=-9.990975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718451 -0.114911 -0.000645 2 8 0 -1.167612 -0.817940 -1.136641 3 6 0 -0.718451 -0.114911 -2.272637 4 6 0 0.071405 1.071898 -1.812007 5 6 0 0.071405 1.071898 -0.461275 6 1 0 0.550455 1.746249 -2.524734 7 1 0 0.550455 1.746249 0.251452 8 8 0 -1.011643 -0.579715 -3.358999 9 8 0 -1.011643 -0.579715 1.085717 10 6 0 -3.038534 3.127444 -1.861062 11 6 0 -2.020031 3.673266 -2.546435 12 1 0 -3.887723 2.644240 -2.368941 13 1 0 -1.996782 3.657907 -3.647794 14 6 0 -3.038534 3.127444 -0.412220 15 6 0 -2.020031 3.673266 0.273153 16 1 0 -3.887723 2.644240 0.095659 17 1 0 -1.996782 3.657907 1.374512 18 6 0 -0.897465 4.389664 -0.375910 19 1 0 0.101728 4.009080 -0.008364 20 1 0 -0.952733 5.457208 -0.021270 21 6 0 -0.897465 4.389664 -1.897372 22 1 0 0.101728 4.009080 -2.264918 23 1 0 -0.952733 5.457208 -2.252012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409426 0.000000 3 C 2.271992 1.409426 0.000000 4 C 2.305085 2.358552 1.498188 0.000000 5 C 1.498188 2.358552 2.305085 1.350732 0.000000 6 H 3.383055 3.384319 2.266625 1.091887 2.223084 7 H 2.266625 3.384319 3.383055 2.223084 1.091887 8 O 3.403020 2.240525 1.217451 2.508785 3.506797 9 O 1.217451 2.240525 3.403020 3.506797 2.508785 10 C 4.399637 4.426194 4.008123 3.728189 3.982009 11 C 4.746097 4.783834 4.014893 3.417690 3.935621 12 H 4.823487 4.572117 4.203150 4.296176 4.667562 13 H 5.400924 5.198713 4.214183 3.786153 4.595513 14 C 4.008123 4.426194 4.399637 3.982009 3.728189 15 C 4.014893 4.783834 4.746097 3.935621 3.417690 16 H 4.203150 4.572117 4.823487 4.667562 4.296176 17 H 4.214183 5.198713 5.400924 4.595513 3.786153 18 C 4.523722 5.269803 4.890891 3.742814 3.457393 19 H 4.204765 5.117064 4.775659 3.446895 2.972051 20 H 5.577080 6.377124 6.014321 4.846292 4.524755 21 C 4.890891 5.269803 4.523722 3.457393 3.742814 22 H 4.775659 5.117064 4.204765 2.972051 3.446895 23 H 6.014321 6.377124 5.577080 4.524755 4.846292 6 7 8 9 10 6 H 0.000000 7 H 2.776186 0.000000 8 O 2.923398 4.570078 0.000000 9 O 4.570078 2.923398 4.444716 0.000000 10 C 3.902435 4.387625 4.482760 5.151196 0.000000 11 C 3.212672 4.260160 4.445780 5.683065 1.343505 12 H 4.530792 5.231660 4.432374 5.531761 1.101158 13 H 3.376998 5.034577 4.360200 6.429157 2.135193 14 C 4.387625 3.902435 5.151196 4.482760 1.448841 15 C 4.260160 3.212672 5.683065 4.445780 2.426962 16 H 5.231660 4.530792 5.531761 4.432374 2.187090 17 H 5.034577 3.376998 6.429157 4.360200 3.440287 18 C 3.701562 3.078587 5.797119 5.181131 2.895350 19 H 3.413777 2.321478 5.789939 4.847024 3.751135 20 H 4.722089 4.013125 6.898431 6.137861 3.628113 21 C 3.078587 3.701562 5.181131 5.797119 2.485698 22 H 2.321478 3.413777 4.847024 5.789939 3.286583 23 H 4.013125 4.722089 6.137861 6.898431 3.151382 11 12 13 14 15 11 C 0.000000 12 H 2.139783 0.000000 13 H 1.101711 2.497727 0.000000 14 C 2.426962 2.187090 3.440287 0.000000 15 C 2.819588 3.395265 3.921045 1.343505 0.000000 16 H 3.395265 2.464600 4.314698 1.101158 2.139783 17 H 3.921045 4.314698 5.022305 2.135193 1.101711 18 C 2.546480 3.995037 3.528341 2.485698 1.481439 19 H 3.325122 4.832270 4.215746 3.286583 2.166537 20 H 3.270784 4.694520 4.180813 3.151382 2.099586 21 C 1.481439 3.494356 2.192702 2.895350 2.546480 22 H 2.166537 4.217739 2.537599 3.751135 3.325122 23 H 2.099586 4.067017 2.505141 3.628113 3.270784 16 17 18 19 20 16 H 0.000000 17 H 2.497727 0.000000 18 C 3.494356 2.192702 0.000000 19 H 4.217739 2.537599 1.130629 0.000000 20 H 4.067017 2.505141 1.126266 1.791405 0.000000 21 C 3.995037 3.528341 1.521462 2.170618 2.159274 22 H 4.832270 4.215746 2.170618 2.256555 2.871049 23 H 4.694520 4.180813 2.159274 2.871049 2.230741 21 22 23 21 C 0.000000 22 H 1.130629 0.000000 23 H 1.126266 1.791405 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100139 -1.940441 1.135996 2 8 0 -0.493649 -2.526454 0.000000 3 6 0 0.100139 -1.940441 -1.135996 4 6 0 1.133357 -0.958175 -0.675366 5 6 0 1.133357 -0.958175 0.675366 6 1 0 1.749935 -0.406749 -1.388093 7 1 0 1.749935 -0.406749 1.388093 8 8 0 -0.288766 -2.328716 -2.222358 9 8 0 -0.288766 -2.328716 2.222358 10 6 0 -1.443742 1.735438 -0.724421 11 6 0 -0.329606 2.041985 -1.409794 12 1 0 -2.378897 1.452432 -1.232300 13 1 0 -0.310339 2.021856 -2.511153 14 6 0 -1.443742 1.735438 0.724421 15 6 0 -0.329606 2.041985 1.409794 16 1 0 -2.378897 1.452432 1.232300 17 1 0 -0.310339 2.021856 2.511153 18 6 0 0.923806 2.491806 0.760731 19 1 0 1.813817 1.899260 1.128277 20 1 0 1.106484 3.545056 1.115371 21 6 0 0.923806 2.491806 -0.760731 22 1 0 1.813817 1.899260 -1.128277 23 1 0 1.106484 3.545056 -1.115371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1582998 0.5673855 0.4803732 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.3513881967 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998360 0.000000 0.000000 0.057246 Ang= 6.56 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 30 Cut=1.00D-07 Err=9.85D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.909920086438E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001153923 -0.001152043 0.000658579 2 8 -0.000661622 0.001617544 0.000000000 3 6 0.001153923 -0.001152043 -0.000658579 4 6 0.001689677 -0.002795302 0.001728427 5 6 0.001689677 -0.002795302 -0.001728427 6 1 -0.001418503 0.000373387 0.001244354 7 1 -0.001418503 0.000373387 -0.001244354 8 8 -0.000189243 0.000992553 0.000928717 9 8 -0.000189243 0.000992553 -0.000928717 10 6 0.001431657 -0.000652725 -0.000147020 11 6 -0.000178551 0.000329263 0.000220466 12 1 0.000389660 0.000239196 0.000213862 13 1 0.000253773 -0.000361700 0.000325012 14 6 0.001431657 -0.000652725 0.000147020 15 6 -0.000178551 0.000329263 -0.000220466 16 1 0.000389660 0.000239196 -0.000213862 17 1 0.000253773 -0.000361700 -0.000325012 18 6 0.002558452 0.002902871 0.000419309 19 1 -0.005791100 -0.002194717 0.000098064 20 1 0.000431066 0.001510448 0.000348046 21 6 0.002558452 0.002902871 -0.000419309 22 1 -0.005791100 -0.002194717 -0.000098064 23 1 0.000431066 0.001510448 -0.000348046 ------------------------------------------------------------------- Cartesian Forces: Max 0.005791100 RMS 0.001552939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004506667 RMS 0.001128851 Search for a local minimum. Step number 2 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.33D-03 DEPred=-9.99D-03 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D-01 1.3920D+00 Trust test= 7.34D-01 RLast= 4.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00625 0.00943 0.00993 0.01034 Eigenvalues --- 0.01249 0.01386 0.01487 0.01561 0.01565 Eigenvalues --- 0.01641 0.01780 0.02003 0.02099 0.02109 Eigenvalues --- 0.02402 0.02439 0.03532 0.04069 0.04908 Eigenvalues --- 0.05394 0.06392 0.07401 0.08017 0.08121 Eigenvalues --- 0.10246 0.13048 0.15071 0.15966 0.15976 Eigenvalues --- 0.15978 0.15995 0.15997 0.18873 0.21230 Eigenvalues --- 0.21966 0.22574 0.24613 0.24991 0.25006 Eigenvalues --- 0.28487 0.29193 0.30934 0.30950 0.31206 Eigenvalues --- 0.31460 0.32655 0.32868 0.33491 0.33493 Eigenvalues --- 0.33550 0.33556 0.33854 0.33905 0.34148 Eigenvalues --- 0.37391 0.41333 0.42917 0.51371 0.53548 Eigenvalues --- 0.55324 0.96567 0.96599 RFO step: Lambda=-2.66193403D-03 EMin= 3.61318764D-03 Quartic linear search produced a step of 0.26529. Iteration 1 RMS(Cart)= 0.10339289 RMS(Int)= 0.00141768 Iteration 2 RMS(Cart)= 0.00301118 RMS(Int)= 0.00057618 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00057617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057617 ClnCor: largest displacement from symmetrization is 2.90D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66343 -0.00041 -0.00016 -0.00138 -0.00134 2.66209 R2 2.83116 -0.00089 0.00095 -0.00364 -0.00277 2.82840 R3 2.30065 -0.00116 0.00005 -0.00154 -0.00149 2.29916 R4 2.66343 -0.00041 -0.00016 -0.00138 -0.00134 2.66209 R5 2.83116 -0.00089 0.00095 -0.00364 -0.00277 2.82840 R6 2.30065 -0.00116 0.00005 -0.00154 -0.00149 2.29916 R7 2.55251 -0.00247 0.00021 -0.00628 -0.00642 2.54609 R8 2.06337 -0.00009 0.00089 -0.00150 -0.00068 2.06269 R9 2.06337 -0.00009 0.00089 -0.00150 -0.00068 2.06269 R10 4.38696 0.00183 0.03768 0.10552 0.14321 4.53016 R11 4.38696 0.00183 0.03768 0.10552 0.14321 4.53016 R12 2.53886 -0.00143 -0.00006 -0.00327 -0.00340 2.53546 R13 2.08089 -0.00050 -0.00002 -0.00187 -0.00189 2.07899 R14 2.73791 -0.00049 0.00021 -0.00197 -0.00190 2.73601 R15 2.08193 -0.00031 -0.00001 -0.00117 -0.00118 2.08075 R16 2.79951 -0.00128 -0.00063 -0.00426 -0.00483 2.79468 R17 2.53886 -0.00143 -0.00006 -0.00327 -0.00340 2.53546 R18 2.08089 -0.00050 -0.00002 -0.00187 -0.00189 2.07899 R19 2.08193 -0.00031 -0.00001 -0.00117 -0.00118 2.08075 R20 2.79951 -0.00128 -0.00063 -0.00426 -0.00483 2.79468 R21 2.13658 -0.00316 0.00278 -0.01344 -0.01062 2.12596 R22 2.12833 0.00152 0.00007 0.00612 0.00619 2.13452 R23 2.87515 0.00011 -0.00031 0.00232 0.00225 2.87740 R24 2.13658 -0.00316 0.00278 -0.01344 -0.01062 2.12596 R25 2.12833 0.00152 0.00007 0.00612 0.00619 2.13452 A1 1.89161 -0.00040 0.00039 -0.00070 -0.00147 1.89014 A2 2.03984 0.00047 -0.00078 0.00287 0.00106 2.04089 A3 2.35146 -0.00005 0.00031 -0.00015 -0.00086 2.35060 A4 1.87472 -0.00004 -0.00025 0.00015 0.00017 1.87489 A5 1.89161 -0.00040 0.00039 -0.00070 -0.00147 1.89014 A6 2.03984 0.00047 -0.00078 0.00287 0.00106 2.04089 A7 2.35146 -0.00005 0.00031 -0.00015 -0.00086 2.35060 A8 1.88332 0.00043 -0.00027 0.00121 0.00116 1.88448 A9 2.11748 0.00035 -0.00133 -0.00330 -0.00363 2.11385 A10 2.28200 -0.00075 0.00150 0.00308 0.00286 2.28486 A11 1.88332 0.00043 -0.00027 0.00121 0.00116 1.88448 A12 2.11748 0.00035 -0.00133 -0.00330 -0.00363 2.11385 A13 2.28200 -0.00075 0.00150 0.00308 0.00286 2.28486 A14 2.03101 0.00233 0.02037 0.03411 0.05173 2.08274 A15 2.03101 0.00233 0.02037 0.03411 0.05173 2.08274 A16 2.12659 -0.00012 -0.00013 -0.00070 -0.00081 2.12577 A17 2.10614 0.00019 0.00026 0.00117 0.00137 2.10752 A18 2.05017 -0.00008 -0.00011 -0.00036 -0.00045 2.04972 A19 2.11801 0.00016 0.00033 0.00122 0.00128 2.11929 A20 2.15006 -0.00017 -0.00083 0.00035 -0.00053 2.14953 A21 2.01389 0.00004 0.00029 0.00033 0.00034 2.01423 A22 2.10614 0.00019 0.00026 0.00117 0.00137 2.10752 A23 2.05017 -0.00008 -0.00011 -0.00036 -0.00045 2.04972 A24 2.12659 -0.00012 -0.00013 -0.00070 -0.00081 2.12577 A25 2.11801 0.00016 0.00033 0.00122 0.00128 2.11929 A26 2.15006 -0.00017 -0.00083 0.00035 -0.00053 2.14953 A27 2.01389 0.00004 0.00029 0.00033 0.00034 2.01423 A28 1.94385 -0.00145 0.01238 -0.03758 -0.02500 1.91885 A29 1.85795 0.00053 -0.00513 0.01862 0.01330 1.87125 A30 2.02431 -0.00002 0.00043 0.00024 0.00052 2.02483 A31 1.83389 0.00074 -0.00510 0.01120 0.00642 1.84031 A32 1.90189 -0.00009 -0.00119 0.00278 0.00066 1.90256 A33 1.89113 0.00046 -0.00228 0.00777 0.00572 1.89685 A34 2.13568 0.00451 0.03165 0.03595 0.06666 2.20234 A35 2.02431 -0.00002 0.00043 0.00024 0.00052 2.02483 A36 1.94385 -0.00145 0.01238 -0.03758 -0.02500 1.91885 A37 1.85795 0.00053 -0.00513 0.01862 0.01330 1.87125 A38 1.90189 -0.00009 -0.00119 0.00278 0.00066 1.90256 A39 1.89113 0.00046 -0.00228 0.00777 0.00572 1.89685 A40 1.83389 0.00074 -0.00510 0.01120 0.00642 1.84031 A41 2.13568 0.00451 0.03165 0.03595 0.06666 2.20234 D1 -0.01874 0.00045 -0.00053 0.05252 0.05193 0.03319 D2 -3.13867 -0.00043 0.00486 -0.02546 -0.02075 3.12376 D3 0.01165 -0.00028 0.00033 -0.03266 -0.03230 -0.02065 D4 -3.10294 -0.00116 0.00989 -0.06692 -0.05723 3.12302 D5 3.12605 0.00083 -0.00644 0.06530 0.05888 -3.09826 D6 0.01146 -0.00005 0.00311 0.03104 0.03395 0.04541 D7 0.01874 -0.00045 0.00053 -0.05252 -0.05193 -0.03319 D8 3.13867 0.00043 -0.00486 0.02546 0.02075 -3.12376 D9 -0.01165 0.00028 -0.00033 0.03266 0.03230 0.02065 D10 3.10294 0.00116 -0.00989 0.06692 0.05723 -3.12302 D11 -3.12605 -0.00083 0.00644 -0.06530 -0.05888 3.09826 D12 -0.01146 0.00005 -0.00311 -0.03104 -0.03395 -0.04541 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.11114 0.00102 -0.01075 0.03849 0.02810 3.13925 D15 -3.11114 -0.00102 0.01075 -0.03849 -0.02810 -3.13925 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.23826 0.00063 0.04068 0.00414 0.04546 2.28372 D18 -0.93725 0.00176 0.02869 0.04710 0.07677 -0.86048 D19 -2.23826 -0.00063 -0.04068 -0.00414 -0.04546 -2.28372 D20 0.93725 -0.00176 -0.02869 -0.04710 -0.07677 0.86048 D21 -0.58772 0.00000 -0.01602 -0.02071 -0.03683 -0.62455 D22 0.58772 0.00000 0.01602 0.02071 0.03683 0.62455 D23 0.00043 -0.00047 0.00261 -0.02083 -0.01827 -0.01784 D24 3.08638 0.00022 -0.00307 0.02209 0.01898 3.10535 D25 3.11553 -0.00070 0.00355 -0.01610 -0.01272 3.10281 D26 -0.08171 -0.00001 -0.00213 0.02682 0.02453 -0.05718 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.11622 0.00023 -0.00090 -0.00452 -0.00531 -3.12153 D29 3.11622 -0.00023 0.00090 0.00452 0.00531 3.12153 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.07818 0.00000 0.00205 -0.02570 -0.02350 0.05468 D32 2.26660 -0.00141 0.01116 -0.05457 -0.04358 2.22303 D33 -2.02686 -0.00096 0.00859 -0.04959 -0.04121 -2.06806 D34 -3.11602 0.00066 -0.00332 0.01489 0.01172 -3.10429 D35 -0.92759 -0.00075 0.00579 -0.01397 -0.00836 -0.93595 D36 1.06214 -0.00031 0.00322 -0.00899 -0.00599 1.05615 D37 -3.11553 0.00070 -0.00355 0.01610 0.01272 -3.10281 D38 0.08171 0.00001 0.00213 -0.02682 -0.02453 0.05718 D39 -0.00043 0.00047 -0.00261 0.02083 0.01827 0.01784 D40 -3.08638 -0.00022 0.00307 -0.02209 -0.01898 -3.10535 D41 -2.26660 0.00141 -0.01116 0.05457 0.04358 -2.22303 D42 2.02686 0.00096 -0.00859 0.04959 0.04121 2.06806 D43 -0.07818 0.00000 -0.00205 0.02570 0.02350 -0.05468 D44 0.92759 0.00075 -0.00579 0.01397 0.00836 0.93595 D45 -1.06214 0.00031 -0.00322 0.00899 0.00599 -1.05615 D46 3.11602 -0.00066 0.00332 -0.01489 -0.01172 3.10429 D47 0.76202 0.00095 0.01987 -0.00629 0.01444 0.77646 D48 2.76670 0.00129 0.01710 0.00386 0.02156 2.78826 D49 -1.49297 0.00215 0.01118 0.01988 0.03184 -1.46113 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.20965 0.00208 -0.01602 0.04870 0.03291 -2.17673 D52 2.08709 0.00102 -0.00813 0.03004 0.02198 2.10907 D53 2.20965 -0.00208 0.01602 -0.04870 -0.03291 2.17673 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -1.98645 -0.00106 0.00789 -0.01866 -0.01094 -1.99738 D56 -2.08709 -0.00102 0.00813 -0.03004 -0.02198 -2.10907 D57 1.98645 0.00106 -0.00789 0.01866 0.01094 1.99738 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.76202 -0.00095 -0.01987 0.00629 -0.01444 -0.77646 D60 1.49297 -0.00215 -0.01118 -0.01988 -0.03184 1.46113 D61 -2.76670 -0.00129 -0.01710 -0.00386 -0.02156 -2.78826 Item Value Threshold Converged? Maximum Force 0.004507 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.305300 0.001800 NO RMS Displacement 0.100807 0.001200 NO Predicted change in Energy=-1.380740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606792 -0.271390 -0.001144 2 8 0 -1.046924 -0.979497 -1.136641 3 6 0 -0.606792 -0.271390 -2.272138 4 6 0 0.104310 0.961991 -1.810307 5 6 0 0.104310 0.961991 -0.462975 6 1 0 0.517993 1.675635 -2.525158 7 1 0 0.517993 1.675635 0.251876 8 8 0 -0.912502 -0.726600 -3.358231 9 8 0 -0.912502 -0.726600 1.084949 10 6 0 -3.092034 3.240933 -1.860558 11 6 0 -2.070330 3.775395 -2.546599 12 1 0 -3.947940 2.771100 -2.367536 13 1 0 -2.041638 3.749289 -3.647000 14 6 0 -3.092034 3.240933 -0.412724 15 6 0 -2.070330 3.775395 0.273317 16 1 0 -3.947940 2.771100 0.094254 17 1 0 -2.041638 3.749289 1.373718 18 6 0 -0.927147 4.453261 -0.375315 19 1 0 0.039851 4.010209 -0.008890 20 1 0 -0.923891 5.523285 -0.013513 21 6 0 -0.927147 4.453261 -1.897967 22 1 0 0.039851 4.010209 -2.264392 23 1 0 -0.923891 5.523285 -2.259769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408718 0.000000 3 C 2.270995 1.408718 0.000000 4 C 2.302165 2.355534 1.496723 0.000000 5 C 1.496723 2.355534 2.302165 1.347332 0.000000 6 H 3.380340 3.380337 2.262757 1.091529 2.221041 7 H 2.262757 3.380337 3.380340 2.221041 1.091529 8 O 3.401575 2.239975 1.216665 2.506255 3.502535 9 O 1.216665 2.239975 3.401575 3.502535 2.506255 10 C 4.687244 4.745372 4.322295 3.925903 4.166945 11 C 4.999776 5.064024 4.312046 3.631313 4.121383 12 H 5.100963 4.898772 4.519857 4.472595 4.829177 13 H 5.613993 5.445437 4.484962 3.968321 4.744696 14 C 4.322295 4.745372 4.687244 4.166945 3.925903 15 C 4.312046 5.064024 4.999776 4.121383 3.631313 16 H 4.519857 4.898772 5.100963 4.829177 4.472595 17 H 4.484962 5.445437 5.613993 4.744696 3.968321 18 C 4.750259 5.487151 5.101264 3.913065 3.641505 19 H 4.330161 5.229730 4.885952 3.541313 3.082529 20 H 5.803358 6.600207 6.227375 5.009099 4.697299 21 C 5.101264 5.487151 4.750259 3.641505 3.913065 22 H 4.885952 5.229730 4.330161 3.082529 3.541313 23 H 6.227375 6.600207 5.803358 4.697299 5.009099 6 7 8 9 10 6 H 0.000000 7 H 2.777034 0.000000 8 O 2.917373 4.566172 0.000000 9 O 4.566172 2.917373 4.443181 0.000000 10 C 3.990507 4.465963 4.768092 5.400712 0.000000 11 C 3.332997 4.351996 4.718821 5.898870 1.341708 12 H 4.601026 5.292062 4.735954 5.776455 1.100157 13 H 3.479983 5.104213 4.625140 6.610588 2.133807 14 C 4.465963 3.990507 5.400712 4.768092 1.447835 15 C 4.351996 3.332997 5.898870 4.718821 2.425479 16 H 5.292062 4.601026 5.776455 4.735954 2.185088 17 H 5.104213 3.479983 6.610588 4.625140 3.438358 18 C 3.798086 3.193274 5.977371 5.381779 2.891786 19 H 3.465611 2.397260 5.878981 4.953869 3.718758 20 H 4.815786 4.117508 7.088606 6.345692 3.649870 21 C 3.193274 3.798086 5.381779 5.977371 2.481506 22 H 2.397260 3.465611 4.953869 5.878981 3.250164 23 H 4.117508 4.815786 6.345692 7.088606 3.173223 11 12 13 14 15 11 C 0.000000 12 H 2.136841 0.000000 13 H 1.101085 2.495570 0.000000 14 C 2.425479 2.185088 3.438358 0.000000 15 C 2.819915 3.392363 3.920509 1.341708 0.000000 16 H 3.392363 2.461789 4.311360 1.100157 2.136841 17 H 3.920509 4.311360 5.020719 2.133807 1.101085 18 C 2.545750 3.990464 3.527264 2.481506 1.478882 19 H 3.308771 4.795944 4.199586 3.250164 2.141878 20 H 3.284199 4.718137 4.195074 3.173223 2.109908 21 C 1.478882 3.489320 2.190156 2.891786 2.545750 22 H 2.141878 4.177141 2.512426 3.718758 3.308771 23 H 2.109908 4.090355 2.514126 3.649870 3.284199 16 17 18 19 20 16 H 0.000000 17 H 2.495570 0.000000 18 C 3.489320 2.190156 0.000000 19 H 4.177141 2.512426 1.125009 0.000000 20 H 4.090355 2.514126 1.129541 1.793939 0.000000 21 C 3.990464 3.527264 1.522653 2.167946 2.167056 22 H 4.795944 4.199586 2.167946 2.255501 2.878307 23 H 4.718137 4.195074 2.167056 2.878307 2.246256 21 22 23 21 C 0.000000 22 H 1.125009 0.000000 23 H 1.129541 1.793939 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095511 -2.084261 1.135497 2 8 0 -0.507915 -2.659595 0.000000 3 6 0 0.095511 -2.084261 -1.135497 4 6 0 1.092806 -1.068242 -0.673666 5 6 0 1.092806 -1.068242 0.673666 6 1 0 1.672012 -0.480923 -1.388517 7 1 0 1.672012 -0.480923 1.388517 8 8 0 -0.314448 -2.448416 -2.221590 9 8 0 -0.314448 -2.448416 2.221590 10 6 0 -1.431036 1.938486 -0.723917 11 6 0 -0.308050 2.200077 -1.409958 12 1 0 -2.377323 1.697947 -1.230895 13 1 0 -0.286809 2.167618 -2.510359 14 6 0 -1.431036 1.938486 0.723917 15 6 0 -0.308050 2.200077 1.409958 16 1 0 -2.377323 1.697947 1.230895 17 1 0 -0.286809 2.167618 2.510359 18 6 0 0.968455 2.570083 0.761326 19 1 0 1.793701 1.899002 1.127751 20 1 0 1.239550 3.605201 1.123128 21 6 0 0.968455 2.570083 -0.761326 22 1 0 1.793701 1.899002 -1.127751 23 1 0 1.239550 3.605201 -1.123128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1606706 0.5127096 0.4403710 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.7480414407 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000000 0.000000 0.010115 Ang= 1.16 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=2.99D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.926793036098E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005838300 0.002815902 0.000356770 2 8 0.003030904 -0.002703654 0.000000000 3 6 -0.005838300 0.002815902 -0.000356770 4 6 0.003520485 -0.001600715 -0.002468344 5 6 0.003520485 -0.001600715 0.002468344 6 1 -0.000535513 0.000478449 0.001157548 7 1 -0.000535513 0.000478449 -0.001157548 8 8 0.001802717 -0.001285810 -0.000638053 9 8 0.001802717 -0.001285810 0.000638053 10 6 -0.000606831 -0.000937363 -0.000074368 11 6 0.000026511 -0.000778161 -0.000854567 12 1 -0.000241051 -0.000180389 -0.000080840 13 1 -0.000283151 0.000448681 -0.000210824 14 6 -0.000606831 -0.000937363 0.000074368 15 6 0.000026511 -0.000778161 0.000854567 16 1 -0.000241051 -0.000180389 0.000080840 17 1 -0.000283151 0.000448681 0.000210824 18 6 0.001962627 0.005341823 -0.000889379 19 1 -0.001357653 -0.001939303 0.000609172 20 1 0.000034707 -0.001011287 -0.000699383 21 6 0.001962627 0.005341823 0.000889379 22 1 -0.001357653 -0.001939303 -0.000609172 23 1 0.000034707 -0.001011287 0.000699383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005838300 RMS 0.001882670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002282657 RMS 0.000783631 Search for a local minimum. Step number 3 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.69D-03 DEPred=-1.38D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 8.4853D-01 1.0408D+00 Trust test= 1.22D+00 RLast= 3.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00619 0.00708 0.00960 0.01000 Eigenvalues --- 0.01189 0.01388 0.01534 0.01555 0.01569 Eigenvalues --- 0.01637 0.01878 0.02097 0.02108 0.02410 Eigenvalues --- 0.02437 0.02599 0.03142 0.03584 0.04802 Eigenvalues --- 0.05087 0.05900 0.07413 0.07950 0.07986 Eigenvalues --- 0.10404 0.12133 0.15224 0.15944 0.15995 Eigenvalues --- 0.15997 0.15998 0.16000 0.18764 0.21221 Eigenvalues --- 0.21983 0.22572 0.24601 0.24949 0.24970 Eigenvalues --- 0.28572 0.29123 0.30950 0.30974 0.31205 Eigenvalues --- 0.31750 0.32881 0.32909 0.33491 0.33496 Eigenvalues --- 0.33550 0.33565 0.33894 0.34193 0.35024 Eigenvalues --- 0.37593 0.41367 0.42913 0.52110 0.53569 Eigenvalues --- 0.55995 0.96567 0.96780 RFO step: Lambda=-3.06474591D-03 EMin= 3.57672878D-03 Quartic linear search produced a step of 0.19630. Iteration 1 RMS(Cart)= 0.13835361 RMS(Int)= 0.00332053 Iteration 2 RMS(Cart)= 0.00573802 RMS(Int)= 0.00088639 Iteration 3 RMS(Cart)= 0.00001674 RMS(Int)= 0.00088633 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088633 ClnCor: largest displacement from symmetrization is 6.33D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66209 0.00097 -0.00026 0.00113 0.00104 2.66313 R2 2.82840 0.00107 -0.00054 0.00088 0.00027 2.82867 R3 2.29916 0.00060 -0.00029 -0.00074 -0.00103 2.29814 R4 2.66209 0.00097 -0.00026 0.00113 0.00104 2.66313 R5 2.82840 0.00107 -0.00054 0.00088 0.00027 2.82867 R6 2.29916 0.00060 -0.00029 -0.00074 -0.00103 2.29814 R7 2.54609 0.00172 -0.00126 -0.00328 -0.00465 2.54144 R8 2.06269 0.00003 -0.00013 -0.00134 -0.00140 2.06129 R9 2.06269 0.00003 -0.00013 -0.00134 -0.00140 2.06129 R10 4.53016 0.00097 0.02811 0.15880 0.18690 4.71706 R11 4.53016 0.00097 0.02811 0.15880 0.18690 4.71706 R12 2.53546 0.00127 -0.00067 -0.00083 -0.00159 2.53387 R13 2.07899 0.00030 -0.00037 -0.00080 -0.00117 2.07782 R14 2.73601 0.00051 -0.00037 -0.00066 -0.00122 2.73479 R15 2.08075 0.00019 -0.00023 -0.00048 -0.00072 2.08003 R16 2.79468 0.00183 -0.00095 0.00154 0.00068 2.79536 R17 2.53546 0.00127 -0.00067 -0.00083 -0.00159 2.53387 R18 2.07899 0.00030 -0.00037 -0.00080 -0.00117 2.07782 R19 2.08075 0.00019 -0.00023 -0.00048 -0.00072 2.08003 R20 2.79468 0.00183 -0.00095 0.00154 0.00068 2.79536 R21 2.12596 0.00045 -0.00208 -0.00845 -0.01057 2.11539 R22 2.13452 -0.00118 0.00121 0.00164 0.00285 2.13738 R23 2.87740 -0.00063 0.00044 0.00142 0.00194 2.87933 R24 2.12596 0.00045 -0.00208 -0.00845 -0.01057 2.11539 R25 2.13452 -0.00118 0.00121 0.00164 0.00285 2.13738 A1 1.89014 -0.00011 -0.00029 0.00046 -0.00281 1.88733 A2 2.04089 0.00016 0.00021 0.00498 0.00236 2.04325 A3 2.35060 0.00008 -0.00017 0.00248 -0.00051 2.35010 A4 1.87489 0.00037 0.00003 0.00093 0.00113 1.87602 A5 1.89014 -0.00011 -0.00029 0.00046 -0.00281 1.88733 A6 2.04089 0.00016 0.00021 0.00498 0.00236 2.04325 A7 2.35060 0.00008 -0.00017 0.00248 -0.00051 2.35010 A8 1.88448 -0.00004 0.00023 0.00112 0.00148 1.88595 A9 2.11385 0.00087 -0.00071 0.00353 0.00370 2.11755 A10 2.28486 -0.00083 0.00056 -0.00458 -0.00586 2.27900 A11 1.88448 -0.00004 0.00023 0.00112 0.00148 1.88595 A12 2.11385 0.00087 -0.00071 0.00353 0.00370 2.11755 A13 2.28486 -0.00083 0.00056 -0.00458 -0.00586 2.27900 A14 2.08274 0.00131 0.01016 0.05812 0.06526 2.14801 A15 2.08274 0.00131 0.01016 0.05812 0.06526 2.14801 A16 2.12577 0.00020 -0.00016 0.00026 0.00016 2.12593 A17 2.10752 -0.00026 0.00027 0.00028 0.00033 2.10784 A18 2.04972 0.00006 -0.00009 -0.00030 -0.00033 2.04939 A19 2.11929 -0.00019 0.00025 -0.00050 -0.00058 2.11871 A20 2.14953 0.00032 -0.00010 0.00197 0.00166 2.15119 A21 2.01423 -0.00013 0.00007 -0.00095 -0.00120 2.01304 A22 2.10752 -0.00026 0.00027 0.00028 0.00033 2.10784 A23 2.04972 0.00006 -0.00009 -0.00030 -0.00033 2.04939 A24 2.12577 0.00020 -0.00016 0.00026 0.00016 2.12593 A25 2.11929 -0.00019 0.00025 -0.00050 -0.00058 2.11871 A26 2.14953 0.00032 -0.00010 0.00197 0.00166 2.15119 A27 2.01423 -0.00013 0.00007 -0.00095 -0.00120 2.01304 A28 1.91885 -0.00065 -0.00491 -0.04033 -0.04472 1.87413 A29 1.87125 0.00031 0.00261 0.01952 0.02187 1.89312 A30 2.02483 -0.00006 0.00010 -0.00061 -0.00079 2.02405 A31 1.84031 0.00058 0.00126 0.01466 0.01651 1.85683 A32 1.90256 -0.00009 0.00013 0.00292 0.00126 1.90382 A33 1.89685 -0.00001 0.00112 0.00640 0.00788 1.90473 A34 2.20234 0.00228 0.01309 0.07822 0.08989 2.29223 A35 2.02483 -0.00006 0.00010 -0.00061 -0.00079 2.02405 A36 1.91885 -0.00065 -0.00491 -0.04033 -0.04472 1.87413 A37 1.87125 0.00031 0.00261 0.01952 0.02187 1.89312 A38 1.90256 -0.00009 0.00013 0.00292 0.00126 1.90382 A39 1.89685 -0.00001 0.00112 0.00640 0.00788 1.90473 A40 1.84031 0.00058 0.00126 0.01466 0.01651 1.85683 A41 2.20234 0.00228 0.01309 0.07822 0.08989 2.29223 D1 0.03319 -0.00195 0.01019 -0.10433 -0.09421 -0.06102 D2 3.12376 0.00027 -0.00407 0.02589 0.02172 -3.13770 D3 -0.02065 0.00122 -0.00634 0.06490 0.05859 0.03794 D4 3.12302 0.00092 -0.01124 0.03233 0.02069 -3.13948 D5 -3.09826 -0.00156 0.01156 -0.09850 -0.08668 3.09825 D6 0.04541 -0.00186 0.00666 -0.13107 -0.12457 -0.07917 D7 -0.03319 0.00195 -0.01019 0.10433 0.09421 0.06102 D8 -3.12376 -0.00027 0.00407 -0.02589 -0.02172 3.13770 D9 0.02065 -0.00122 0.00634 -0.06490 -0.05859 -0.03794 D10 -3.12302 -0.00092 0.01124 -0.03233 -0.02069 3.13948 D11 3.09826 0.00156 -0.01156 0.09850 0.08668 -3.09825 D12 -0.04541 0.00186 -0.00666 0.13107 0.12457 0.07917 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13925 0.00034 0.00552 0.03691 0.04264 -3.10130 D15 -3.13925 -0.00034 -0.00552 -0.03691 -0.04264 3.10130 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.28372 0.00045 0.00892 0.03313 0.04268 2.32640 D18 -0.86048 0.00082 0.01507 0.07413 0.09013 -0.77035 D19 -2.28372 -0.00045 -0.00892 -0.03313 -0.04268 -2.32640 D20 0.86048 -0.00082 -0.01507 -0.07413 -0.09013 0.77035 D21 -0.62455 0.00024 -0.00723 -0.02336 -0.03063 -0.65518 D22 0.62455 -0.00024 0.00723 0.02336 0.03063 0.65518 D23 -0.01784 0.00001 -0.00359 -0.01395 -0.01763 -0.03547 D24 3.10535 0.00008 0.00372 0.02234 0.02597 3.13133 D25 3.10281 0.00003 -0.00250 -0.00022 -0.00299 3.09982 D26 -0.05718 0.00010 0.00481 0.03607 0.04061 -0.01657 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.12153 -0.00002 -0.00104 -0.01316 -0.01402 -3.13555 D29 3.12153 0.00002 0.00104 0.01316 0.01402 3.13555 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.05468 -0.00008 -0.00461 -0.03452 -0.03884 0.01584 D32 2.22303 -0.00079 -0.00855 -0.06480 -0.07370 2.14932 D33 -2.06806 -0.00027 -0.00809 -0.05733 -0.06572 -2.13378 D34 -3.10429 -0.00002 0.00230 -0.00023 0.00234 -3.10195 D35 -0.93595 -0.00073 -0.00164 -0.03051 -0.03252 -0.96847 D36 1.05615 -0.00021 -0.00118 -0.02305 -0.02453 1.03162 D37 -3.10281 -0.00003 0.00250 0.00022 0.00299 -3.09982 D38 0.05718 -0.00010 -0.00481 -0.03607 -0.04061 0.01657 D39 0.01784 -0.00001 0.00359 0.01395 0.01763 0.03547 D40 -3.10535 -0.00008 -0.00372 -0.02234 -0.02597 -3.13133 D41 -2.22303 0.00079 0.00855 0.06480 0.07370 -2.14932 D42 2.06806 0.00027 0.00809 0.05733 0.06572 2.13378 D43 -0.05468 0.00008 0.00461 0.03452 0.03884 -0.01584 D44 0.93595 0.00073 0.00164 0.03051 0.03252 0.96847 D45 -1.05615 0.00021 0.00118 0.02305 0.02453 -1.03162 D46 3.10429 0.00002 -0.00230 0.00023 -0.00234 3.10195 D47 0.77646 0.00035 0.00283 0.01678 0.02075 0.79721 D48 2.78826 0.00072 0.00423 0.02811 0.03315 2.82141 D49 -1.46113 0.00096 0.00625 0.04461 0.05180 -1.40933 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.17673 0.00099 0.00646 0.05231 0.05903 -2.11770 D52 2.10907 0.00036 0.00431 0.03003 0.03446 2.14353 D53 2.17673 -0.00099 -0.00646 -0.05231 -0.05903 2.11770 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -1.99738 -0.00063 -0.00215 -0.02228 -0.02457 -2.02196 D56 -2.10907 -0.00036 -0.00431 -0.03003 -0.03446 -2.14353 D57 1.99738 0.00063 0.00215 0.02228 0.02457 2.02196 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.77646 -0.00035 -0.00283 -0.01678 -0.02075 -0.79721 D60 1.46113 -0.00096 -0.00625 -0.04461 -0.05180 1.40933 D61 -2.78826 -0.00072 -0.00423 -0.02811 -0.03315 -2.82141 Item Value Threshold Converged? Maximum Force 0.002283 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.441100 0.001800 NO RMS Displacement 0.133714 0.001200 NO Predicted change in Energy=-1.882278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522629 -0.446325 -0.000230 2 8 0 -0.849656 -1.212918 -1.136641 3 6 0 -0.522629 -0.446325 -2.273052 4 6 0 0.114542 0.826211 -1.809076 5 6 0 0.114542 0.826211 -0.464206 6 1 0 0.455330 1.581363 -2.518600 7 1 0 0.455330 1.581363 0.245318 8 8 0 -0.732966 -0.950127 -3.359740 9 8 0 -0.732966 -0.950127 1.086458 10 6 0 -3.149956 3.379319 -1.860236 11 6 0 -2.128637 3.912472 -2.546223 12 1 0 -4.012415 2.922447 -2.366611 13 1 0 -2.099502 3.883416 -3.646159 14 6 0 -3.149956 3.379319 -0.413046 15 6 0 -2.128637 3.912472 0.272941 16 1 0 -4.012415 2.922447 0.093329 17 1 0 -2.099502 3.883416 1.372877 18 6 0 -0.959350 4.545992 -0.374802 19 1 0 -0.045170 4.013589 -0.008862 20 1 0 -0.877999 5.611461 -0.004083 21 6 0 -0.959350 4.545992 -1.898480 22 1 0 -0.045170 4.013589 -2.264420 23 1 0 -0.877999 5.611461 -2.269199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409269 0.000000 3 C 2.272821 1.409269 0.000000 4 C 2.301577 2.353697 1.496866 0.000000 5 C 1.496866 2.353697 2.301577 1.344870 0.000000 6 H 3.377885 3.379468 2.264557 1.090787 2.215158 7 H 2.264557 3.379468 3.377885 2.215158 1.090787 8 O 3.403581 2.241617 1.216121 2.505635 3.501109 9 O 1.216121 2.241617 3.403581 3.501109 2.505635 10 C 4.999802 5.186869 4.659272 4.144626 4.373123 11 C 5.297212 5.467388 4.653278 3.885903 4.346453 12 H 5.396942 5.349496 4.851390 4.662276 5.004510 13 H 5.875881 5.816564 4.808182 4.198020 4.936934 14 C 4.659272 5.186869 4.999802 4.373123 4.144626 15 C 4.653278 5.467388 5.297212 4.346453 3.885903 16 H 4.851390 5.349496 5.396942 5.004510 4.662276 17 H 4.808182 5.816564 5.875881 4.936934 4.198020 18 C 5.025361 5.810118 5.358853 4.128820 3.872726 19 H 4.485407 5.406982 5.024476 3.664104 3.223697 20 H 6.068202 6.917777 6.478524 5.209775 4.908713 21 C 5.358853 5.810118 5.025361 3.872726 4.128820 22 H 5.024476 5.406982 4.485407 3.223697 3.664104 23 H 6.478524 6.917777 6.068202 4.908713 5.209775 6 7 8 9 10 6 H 0.000000 7 H 2.763917 0.000000 8 O 2.920276 4.562558 0.000000 9 O 4.562558 2.920276 4.446199 0.000000 10 C 4.082178 4.545777 5.180199 5.767925 0.000000 11 C 3.480190 4.461351 5.123923 6.228093 1.340865 12 H 4.667157 5.346160 5.170872 6.138021 1.099538 13 H 3.619117 5.193285 5.031163 6.901321 2.132390 14 C 4.545777 4.082178 5.767925 5.180199 1.447191 15 C 4.461351 3.480190 6.228093 5.123923 2.424415 16 H 5.346160 4.667157 6.138021 5.170872 2.183801 17 H 5.193285 3.619117 6.901321 5.031163 3.436654 18 C 3.922526 3.342887 6.258469 5.691560 2.892472 19 H 3.530581 2.496163 6.028261 5.129451 3.670092 20 H 4.933786 4.252253 7.371290 6.653177 3.686400 21 C 3.342887 3.922526 5.691560 6.258469 2.482205 22 H 2.496163 3.530581 5.129451 6.028261 3.194582 23 H 4.252253 4.933786 6.653177 7.371290 3.211151 11 12 13 14 15 11 C 0.000000 12 H 2.135656 0.000000 13 H 1.100706 2.493981 0.000000 14 C 2.424415 2.183801 3.436654 0.000000 15 C 2.819163 3.390575 3.919316 1.340865 0.000000 16 H 3.390575 2.459940 4.308882 1.099538 2.135656 17 H 3.919316 4.308882 5.019036 2.132390 1.100706 18 C 2.546300 3.990539 3.527141 2.482205 1.479240 19 H 3.284701 4.742215 4.179372 3.194582 2.104869 20 H 3.303503 4.757824 4.212235 3.211151 2.127769 21 C 1.479240 3.489448 2.189369 2.892472 2.546300 22 H 2.104869 4.115831 2.479199 3.670092 3.284701 23 H 2.127769 4.130961 2.524723 3.686400 3.303503 16 17 18 19 20 16 H 0.000000 17 H 2.493981 0.000000 18 C 3.489448 2.189369 0.000000 19 H 4.115831 2.479199 1.119415 0.000000 20 H 4.130961 2.524723 1.131050 1.801894 0.000000 21 C 3.990539 3.527141 1.523677 2.165602 2.174990 22 H 4.742215 4.179372 2.165602 2.255558 2.890661 23 H 4.757824 4.212235 2.174990 2.890661 2.265115 21 22 23 21 C 0.000000 22 H 1.119415 0.000000 23 H 1.131050 1.801894 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047260 -2.224832 1.136411 2 8 0 -0.479674 -2.870550 0.000000 3 6 0 0.047260 -2.224832 -1.136411 4 6 0 1.012570 -1.179122 -0.672435 5 6 0 1.012570 -1.179122 0.672435 6 1 0 1.549551 -0.548215 -1.381959 7 1 0 1.549551 -0.548215 1.381959 8 8 0 -0.294636 -2.650468 -2.223099 9 8 0 -0.294636 -2.650468 2.223099 10 6 0 -1.415115 2.179695 -0.723595 11 6 0 -0.285951 2.408454 -1.409582 12 1 0 -2.370490 1.980130 -1.229970 13 1 0 -0.266024 2.372454 -2.509518 14 6 0 -1.415115 2.179695 0.723595 15 6 0 -0.285951 2.408454 1.409582 16 1 0 -2.370490 1.980130 1.229970 17 1 0 -0.266024 2.372454 2.509518 18 6 0 1.013225 2.692572 0.761839 19 1 0 1.743733 1.927369 1.127779 20 1 0 1.387082 3.693608 1.132558 21 6 0 1.013225 2.692572 -0.761839 22 1 0 1.743733 1.927369 -1.127779 23 1 0 1.387082 3.693608 -1.132558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1729974 0.4509007 0.3924617 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 427.0114503105 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 0.007872 Ang= 0.90 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 25 Cut=1.00D-07 Err=3.23D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.932111114531E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008148286 -0.003829830 -0.000906060 2 8 -0.005580509 0.001302703 0.000000000 3 6 0.008148286 -0.003829830 0.000906060 4 6 -0.003770963 0.002545739 -0.005377744 5 6 -0.003770963 0.002545739 0.005377744 6 1 0.001329810 -0.000177213 0.000302526 7 1 0.001329810 -0.000177213 -0.000302526 8 8 -0.002755102 0.000456771 -0.001120032 9 8 -0.002755102 0.000456771 0.001120032 10 6 -0.001701950 -0.000124347 -0.000076884 11 6 -0.000155776 -0.000925338 -0.000911249 12 1 -0.000522849 -0.000486441 -0.000293033 13 1 -0.000721412 0.001343124 -0.000581369 14 6 -0.001701950 -0.000124347 0.000076884 15 6 -0.000155776 -0.000925338 0.000911249 16 1 -0.000522849 -0.000486441 0.000293033 17 1 -0.000721412 0.001343124 0.000581369 18 6 -0.000601260 0.005027676 -0.001720543 19 1 0.004292583 -0.001184406 0.000870391 20 1 -0.000751112 -0.003297087 -0.001347062 21 6 -0.000601260 0.005027676 0.001720543 22 1 0.004292583 -0.001184406 -0.000870391 23 1 -0.000751112 -0.003297087 0.001347062 ------------------------------------------------------------------- Cartesian Forces: Max 0.008148286 RMS 0.002577446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004689200 RMS 0.001248481 Search for a local minimum. Step number 4 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.32D-04 DEPred=-1.88D-03 R= 2.83D-01 Trust test= 2.83D-01 RLast= 4.99D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00611 0.00731 0.00937 0.01006 Eigenvalues --- 0.01166 0.01391 0.01542 0.01545 0.01630 Eigenvalues --- 0.01631 0.01940 0.02094 0.02108 0.02421 Eigenvalues --- 0.02432 0.02761 0.03654 0.04645 0.04659 Eigenvalues --- 0.04959 0.05796 0.07412 0.07894 0.07926 Eigenvalues --- 0.10549 0.11946 0.15329 0.15847 0.15996 Eigenvalues --- 0.15996 0.16000 0.16000 0.18572 0.21171 Eigenvalues --- 0.21999 0.22557 0.24599 0.24917 0.24955 Eigenvalues --- 0.28667 0.29041 0.30935 0.30950 0.31204 Eigenvalues --- 0.32196 0.32889 0.32965 0.33491 0.33498 Eigenvalues --- 0.33550 0.33569 0.33880 0.34256 0.35072 Eigenvalues --- 0.37551 0.41338 0.42905 0.52233 0.53584 Eigenvalues --- 0.55850 0.96567 0.96766 RFO step: Lambda=-7.11819469D-04 EMin= 3.43980270D-03 Quartic linear search produced a step of -0.39755. Iteration 1 RMS(Cart)= 0.01818254 RMS(Int)= 0.00029457 Iteration 2 RMS(Cart)= 0.00019724 RMS(Int)= 0.00022852 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022852 ClnCor: largest displacement from symmetrization is 3.06D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66313 0.00074 -0.00041 0.00227 0.00178 2.66491 R2 2.82867 0.00110 -0.00011 0.00385 0.00378 2.83244 R3 2.29814 0.00129 0.00041 0.00081 0.00122 2.29935 R4 2.66313 0.00074 -0.00041 0.00227 0.00178 2.66491 R5 2.82867 0.00110 -0.00011 0.00385 0.00378 2.83244 R6 2.29814 0.00129 0.00041 0.00081 0.00122 2.29935 R7 2.54144 0.00462 0.00185 0.00518 0.00708 2.54852 R8 2.06129 0.00022 0.00056 -0.00028 0.00025 2.06154 R9 2.06129 0.00022 0.00056 -0.00028 0.00025 2.06154 R10 4.71706 0.00039 -0.07430 0.08088 0.00658 4.72365 R11 4.71706 0.00039 -0.07430 0.08088 0.00658 4.72365 R12 2.53387 0.00223 0.00063 0.00309 0.00376 2.53763 R13 2.07782 0.00075 0.00047 0.00144 0.00191 2.07973 R14 2.73479 0.00095 0.00048 0.00189 0.00244 2.73723 R15 2.08003 0.00053 0.00029 0.00102 0.00130 2.08134 R16 2.79536 0.00294 -0.00027 0.00806 0.00776 2.80312 R17 2.53387 0.00223 0.00063 0.00309 0.00376 2.53763 R18 2.07782 0.00075 0.00047 0.00144 0.00191 2.07973 R19 2.08003 0.00053 0.00029 0.00102 0.00130 2.08134 R20 2.79536 0.00294 -0.00027 0.00806 0.00776 2.80312 R21 2.11539 0.00469 0.00420 0.00655 0.01077 2.12615 R22 2.13738 -0.00360 -0.00113 -0.00805 -0.00918 2.12819 R23 2.87933 -0.00117 -0.00077 -0.00254 -0.00333 2.87600 R24 2.11539 0.00469 0.00420 0.00655 0.01077 2.12615 R25 2.13738 -0.00360 -0.00113 -0.00805 -0.00918 2.12819 A1 1.88733 0.00046 0.00112 0.00018 0.00159 1.88892 A2 2.04325 -0.00047 -0.00094 0.00022 -0.00041 2.04285 A3 2.35010 0.00024 0.00020 0.00080 0.00132 2.35141 A4 1.87602 0.00051 -0.00045 0.00153 0.00091 1.87693 A5 1.88733 0.00046 0.00112 0.00018 0.00159 1.88892 A6 2.04325 -0.00047 -0.00094 0.00022 -0.00041 2.04285 A7 2.35010 0.00024 0.00020 0.00080 0.00132 2.35141 A8 1.88595 -0.00061 -0.00059 -0.00028 -0.00095 1.88500 A9 2.11755 0.00122 -0.00147 0.00780 0.00599 2.12354 A10 2.27900 -0.00058 0.00233 -0.00747 -0.00455 2.27445 A11 1.88595 -0.00061 -0.00059 -0.00028 -0.00095 1.88500 A12 2.11755 0.00122 -0.00147 0.00780 0.00599 2.12354 A13 2.27900 -0.00058 0.00233 -0.00747 -0.00455 2.27445 A14 2.14801 0.00020 -0.02594 0.02554 0.00063 2.14864 A15 2.14801 0.00020 -0.02594 0.02554 0.00063 2.14864 A16 2.12593 0.00030 -0.00006 0.00126 0.00114 2.12707 A17 2.10784 -0.00049 -0.00013 -0.00144 -0.00146 2.10638 A18 2.04939 0.00019 0.00013 0.00026 0.00033 2.04972 A19 2.11871 -0.00027 0.00023 -0.00135 -0.00111 2.11760 A20 2.15119 0.00055 -0.00066 0.00285 0.00222 2.15341 A21 2.01304 -0.00026 0.00048 -0.00134 -0.00086 2.01218 A22 2.10784 -0.00049 -0.00013 -0.00144 -0.00146 2.10638 A23 2.04939 0.00019 0.00013 0.00026 0.00033 2.04972 A24 2.12593 0.00030 -0.00006 0.00126 0.00114 2.12707 A25 2.11871 -0.00027 0.00023 -0.00135 -0.00111 2.11760 A26 2.15119 0.00055 -0.00066 0.00285 0.00222 2.15341 A27 2.01304 -0.00026 0.00048 -0.00134 -0.00086 2.01218 A28 1.87413 0.00126 0.01778 -0.00972 0.00787 1.88200 A29 1.89312 -0.00055 -0.00869 0.00424 -0.00439 1.88873 A30 2.02405 -0.00006 0.00031 -0.00114 -0.00070 2.02334 A31 1.85683 -0.00009 -0.00656 0.00809 0.00132 1.85815 A32 1.90382 -0.00038 -0.00050 0.00127 0.00140 1.90522 A33 1.90473 -0.00016 -0.00313 -0.00191 -0.00519 1.89954 A34 2.29223 0.00110 -0.03573 0.03864 0.00341 2.29564 A35 2.02405 -0.00006 0.00031 -0.00114 -0.00070 2.02334 A36 1.87413 0.00126 0.01778 -0.00972 0.00787 1.88200 A37 1.89312 -0.00055 -0.00869 0.00424 -0.00439 1.88873 A38 1.90382 -0.00038 -0.00050 0.00127 0.00140 1.90522 A39 1.90473 -0.00016 -0.00313 -0.00191 -0.00519 1.89954 A40 1.85683 -0.00009 -0.00656 0.00809 0.00132 1.85815 A41 2.29223 0.00110 -0.03573 0.03864 0.00341 2.29564 D1 -0.06102 0.00271 0.03745 0.01849 0.05601 -0.00501 D2 -3.13770 -0.00020 -0.00864 0.00286 -0.00567 3.13982 D3 0.03794 -0.00170 -0.02329 -0.01153 -0.03483 0.00311 D4 -3.13948 -0.00123 -0.00823 -0.01017 -0.01819 3.12552 D5 3.09825 0.00190 0.03446 0.00800 0.04240 3.14065 D6 -0.07917 0.00238 0.04952 0.00937 0.05904 -0.02013 D7 0.06102 -0.00271 -0.03745 -0.01849 -0.05601 0.00501 D8 3.13770 0.00020 0.00864 -0.00286 0.00567 -3.13982 D9 -0.03794 0.00170 0.02329 0.01153 0.03483 -0.00311 D10 3.13948 0.00123 0.00823 0.01017 0.01819 -3.12552 D11 -3.09825 -0.00190 -0.03446 -0.00800 -0.04240 -3.14065 D12 0.07917 -0.00238 -0.04952 -0.00937 -0.05904 0.02013 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.10130 -0.00059 -0.01695 -0.00198 -0.01888 -3.12018 D15 3.10130 0.00059 0.01695 0.00198 0.01888 3.12018 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.32640 0.00057 -0.01697 0.02696 0.00976 2.33616 D18 -0.77035 -0.00005 -0.03583 0.02497 -0.01116 -0.78151 D19 -2.32640 -0.00057 0.01697 -0.02696 -0.00976 -2.33616 D20 0.77035 0.00005 0.03583 -0.02497 0.01116 0.78151 D21 -0.65518 -0.00016 0.01218 0.00168 0.01389 -0.64130 D22 0.65518 0.00016 -0.01218 -0.00168 -0.01389 0.64130 D23 -0.03547 0.00064 0.00701 0.01242 0.01945 -0.01602 D24 3.13133 -0.00009 -0.01033 0.00436 -0.00593 3.12539 D25 3.09982 0.00087 0.00119 0.02909 0.03037 3.13019 D26 -0.01657 0.00014 -0.01615 0.02103 0.00498 -0.01159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.13555 -0.00022 0.00557 -0.01596 -0.01045 3.13718 D29 3.13555 0.00022 -0.00557 0.01596 0.01045 -3.13718 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.01584 -0.00013 0.01544 -0.02010 -0.00476 0.01108 D32 2.14932 0.00031 0.02930 -0.02673 0.00271 2.15203 D33 -2.13378 0.00057 0.02613 -0.02016 0.00607 -2.12771 D34 -3.10195 -0.00082 -0.00093 -0.02770 -0.02873 -3.13068 D35 -0.96847 -0.00038 0.01293 -0.03433 -0.02127 -0.98974 D36 1.03162 -0.00012 0.00975 -0.02776 -0.01791 1.01371 D37 -3.09982 -0.00087 -0.00119 -0.02909 -0.03037 -3.13019 D38 0.01657 -0.00014 0.01615 -0.02103 -0.00498 0.01159 D39 0.03547 -0.00064 -0.00701 -0.01242 -0.01945 0.01602 D40 -3.13133 0.00009 0.01033 -0.00436 0.00593 -3.12539 D41 -2.14932 -0.00031 -0.02930 0.02673 -0.00271 -2.15203 D42 2.13378 -0.00057 -0.02613 0.02016 -0.00607 2.12771 D43 -0.01584 0.00013 -0.01544 0.02010 0.00476 -0.01108 D44 0.96847 0.00038 -0.01293 0.03433 0.02127 0.98974 D45 -1.03162 0.00012 -0.00975 0.02776 0.01791 -1.01371 D46 3.10195 0.00082 0.00093 0.02770 0.02873 3.13068 D47 0.79721 0.00030 -0.00825 0.01961 0.01097 0.80817 D48 2.82141 0.00023 -0.01318 0.02381 0.01035 2.83176 D49 -1.40933 -0.00021 -0.02059 0.02662 0.00568 -1.40365 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.11770 -0.00132 -0.02347 0.01259 -0.01097 -2.12867 D52 2.14353 -0.00091 -0.01370 0.00328 -0.01045 2.13308 D53 2.11770 0.00132 0.02347 -0.01259 0.01097 2.12867 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02196 0.00041 0.00977 -0.00930 0.00052 -2.02144 D56 -2.14353 0.00091 0.01370 -0.00328 0.01045 -2.13308 D57 2.02196 -0.00041 -0.00977 0.00930 -0.00052 2.02144 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.79721 -0.00030 0.00825 -0.01961 -0.01097 -0.80817 D60 1.40933 0.00021 0.02059 -0.02662 -0.00568 1.40365 D61 -2.82141 -0.00023 0.01318 -0.02381 -0.01035 -2.83176 Item Value Threshold Converged? Maximum Force 0.004689 0.000450 NO RMS Force 0.001248 0.000300 NO Maximum Displacement 0.060245 0.001800 NO RMS Displacement 0.018175 0.001200 NO Predicted change in Energy=-7.594068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491702 -0.468786 0.000906 2 8 0 -0.849636 -1.221488 -1.136641 3 6 0 -0.491702 -0.468786 -2.274188 4 6 0 0.126901 0.815479 -1.810950 5 6 0 0.126901 0.815479 -0.462332 6 1 0 0.471744 1.572441 -2.516782 7 1 0 0.471744 1.572441 0.243500 8 8 0 -0.728415 -0.962096 -3.360985 9 8 0 -0.728415 -0.962096 1.087703 10 6 0 -3.165546 3.391539 -1.860882 11 6 0 -2.138323 3.919183 -2.546201 12 1 0 -4.036317 2.949102 -2.368042 13 1 0 -2.122406 3.915297 -3.647475 14 6 0 -3.165546 3.391539 -0.412400 15 6 0 -2.138323 3.919183 0.272919 16 1 0 -4.036317 2.949102 0.094760 17 1 0 -2.122406 3.915297 1.374193 18 6 0 -0.958312 4.541445 -0.375683 19 1 0 -0.040074 4.006333 -0.006397 20 1 0 -0.876313 5.604167 -0.012083 21 6 0 -0.958312 4.541445 -1.897599 22 1 0 -0.040074 4.006333 -2.266885 23 1 0 -0.876313 5.604167 -2.261199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410210 0.000000 3 C 2.275094 1.410210 0.000000 4 C 2.305391 2.357446 1.498864 0.000000 5 C 1.498864 2.357446 2.305391 1.348618 0.000000 6 H 3.381359 3.384801 2.270174 1.090921 2.216455 7 H 2.270174 3.384801 3.381359 2.216455 1.090921 8 O 3.406127 2.242696 1.216764 2.508774 3.506213 9 O 1.216764 2.242696 3.406127 3.506213 2.508774 10 C 5.051515 5.212292 4.714061 4.180764 4.408201 11 C 5.334172 5.483984 4.694638 3.912137 4.371124 12 H 5.464263 5.391206 4.924943 4.711165 5.051382 13 H 5.932121 5.857541 4.874966 4.247479 4.981303 14 C 4.714061 5.212292 5.051515 4.408201 4.180764 15 C 4.694638 5.483984 5.334172 4.371124 3.912137 16 H 4.924943 5.391206 5.464263 5.051382 4.711165 17 H 4.874966 5.857541 5.932121 4.981303 4.247479 18 C 5.045984 5.813971 5.378146 4.137692 3.881754 19 H 4.497856 5.409524 5.037215 3.669583 3.227585 20 H 6.085134 6.917725 6.491980 5.212859 4.913319 21 C 5.378146 5.813971 5.045984 3.881754 4.137692 22 H 5.037215 5.409524 4.497856 3.227585 3.669583 23 H 6.491980 6.917725 6.085134 4.913319 5.212859 6 7 8 9 10 6 H 0.000000 7 H 2.760282 0.000000 8 O 2.928641 4.566900 0.000000 9 O 4.566900 2.928641 4.448688 0.000000 10 C 4.119369 4.579019 5.209995 5.795507 0.000000 11 C 3.510059 4.483534 5.145736 6.246598 1.342854 12 H 4.715923 5.388688 5.217817 6.179147 1.100547 13 H 3.673833 5.230513 5.080772 6.939314 2.134099 14 C 4.579019 4.119369 5.795507 5.209995 1.448482 15 C 4.483534 3.510059 6.246598 5.145736 2.426252 16 H 5.388688 4.715923 6.179147 5.217817 2.185985 17 H 5.230513 3.673833 6.939314 5.080772 3.439211 18 C 3.929929 3.353122 6.265288 5.699413 2.898272 19 H 3.533811 2.499646 6.034265 5.133824 3.685874 20 H 4.934125 4.258802 7.372437 6.659370 3.681626 21 C 3.353122 3.929929 5.699413 6.265288 2.489079 22 H 2.499646 3.533811 5.133824 6.034265 3.211135 23 H 4.258802 4.934125 6.659370 7.372437 3.208826 11 12 13 14 15 11 C 0.000000 12 H 2.138967 0.000000 13 H 1.101396 2.496705 0.000000 14 C 2.426252 2.185985 3.439211 0.000000 15 C 2.819119 3.393834 3.920427 1.342854 0.000000 16 H 3.393834 2.462803 4.312877 1.100547 2.138967 17 H 3.920427 4.312877 5.021667 2.134099 1.101396 18 C 2.547701 3.997395 3.528710 2.489079 1.483347 19 H 3.295580 4.760784 4.195455 3.211135 2.118552 20 H 3.294479 4.752425 4.197750 3.208826 2.124398 21 C 1.483347 3.497283 2.192998 2.898272 2.547701 22 H 2.118552 4.134964 2.500084 3.685874 3.295580 23 H 2.124398 4.128730 2.515311 3.681626 3.294479 16 17 18 19 20 16 H 0.000000 17 H 2.496705 0.000000 18 C 3.497283 2.192998 0.000000 19 H 4.134964 2.500084 1.125113 0.000000 20 H 4.128730 2.515311 1.126192 1.803443 0.000000 21 C 3.997395 3.528710 1.521916 2.169367 2.165935 22 H 4.760784 4.195455 2.169367 2.260489 2.887301 23 H 4.752425 4.197750 2.165935 2.887301 2.249116 21 22 23 21 C 0.000000 22 H 1.125113 0.000000 23 H 1.126192 1.803443 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058649 -2.250300 1.137547 2 8 0 -0.497088 -2.871455 0.000000 3 6 0 0.058649 -2.250300 -1.137547 4 6 0 1.014424 -1.192709 -0.674309 5 6 0 1.014424 -1.192709 0.674309 6 1 0 1.558804 -0.563773 -1.380141 7 1 0 1.558804 -0.563773 1.380141 8 8 0 -0.307615 -2.656795 -2.224344 9 8 0 -0.307615 -2.656795 2.224344 10 6 0 -1.417576 2.207537 -0.724241 11 6 0 -0.283224 2.423965 -1.409560 12 1 0 -2.377793 2.028719 -1.231401 13 1 0 -0.269050 2.415746 -2.510834 14 6 0 -1.417576 2.207537 0.724241 15 6 0 -0.283224 2.423965 1.409560 16 1 0 -2.377793 2.028719 1.231401 17 1 0 -0.269050 2.415746 2.510834 18 6 0 1.024402 2.688065 0.760958 19 1 0 1.754387 1.915648 1.130244 20 1 0 1.402870 3.684492 1.124558 21 6 0 1.024402 2.688065 -0.760958 22 1 0 1.754387 1.915648 -1.130244 23 1 0 1.402870 3.684492 -1.124558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1678815 0.4465101 0.3895332 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.2402670247 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001816 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 4 Cut=1.00D-07 Err=7.19D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.940272895808E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992030 0.000366067 -0.001264847 2 8 0.000142877 0.000967123 0.000000000 3 6 0.000992030 0.000366067 0.001264847 4 6 -0.001141220 -0.001074651 -0.000373139 5 6 -0.001141220 -0.001074651 0.000373139 6 1 0.000261324 -0.000301170 0.000215142 7 1 0.000261324 -0.000301170 -0.000215142 8 8 -0.000050853 0.000202837 0.000517962 9 8 -0.000050853 0.000202837 -0.000517962 10 6 0.000705263 0.000959521 -0.000128654 11 6 -0.000168186 -0.000015881 0.000949100 12 1 0.000307999 -0.000232245 0.000022016 13 1 -0.000144163 0.000476490 0.000140250 14 6 0.000705263 0.000959521 0.000128654 15 6 -0.000168186 -0.000015881 -0.000949100 16 1 0.000307999 -0.000232245 -0.000022016 17 1 -0.000144163 0.000476490 -0.000140250 18 6 -0.001238312 -0.000283822 0.000237734 19 1 0.000581472 0.000098212 -0.000071824 20 1 -0.000176793 -0.000678921 0.000206445 21 6 -0.001238312 -0.000283822 -0.000237734 22 1 0.000581472 0.000098212 0.000071824 23 1 -0.000176793 -0.000678921 -0.000206445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264847 RMS 0.000581068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540818 RMS 0.000430375 Search for a local minimum. Step number 5 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -8.16D-04 DEPred=-7.59D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.4270D+00 5.1899D-01 Trust test= 1.07D+00 RLast= 1.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00612 0.00663 0.00879 0.00992 Eigenvalues --- 0.01144 0.01383 0.01518 0.01542 0.01628 Eigenvalues --- 0.01628 0.01893 0.02094 0.02108 0.02404 Eigenvalues --- 0.02414 0.02731 0.03651 0.04504 0.04678 Eigenvalues --- 0.04999 0.05849 0.07399 0.07877 0.07943 Eigenvalues --- 0.10556 0.11332 0.15321 0.15879 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.18610 0.21186 Eigenvalues --- 0.21999 0.22559 0.24593 0.25000 0.25009 Eigenvalues --- 0.28686 0.29026 0.30586 0.30950 0.31126 Eigenvalues --- 0.31212 0.32889 0.33026 0.33491 0.33498 Eigenvalues --- 0.33550 0.33565 0.33873 0.34272 0.36220 Eigenvalues --- 0.38658 0.41993 0.42922 0.52708 0.53581 Eigenvalues --- 0.60079 0.96567 0.97315 RFO step: Lambda=-2.21764641D-04 EMin= 3.39150273D-03 Quartic linear search produced a step of 0.08790. Iteration 1 RMS(Cart)= 0.04976474 RMS(Int)= 0.00027725 Iteration 2 RMS(Cart)= 0.00053365 RMS(Int)= 0.00003710 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003710 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66491 -0.00114 0.00016 -0.00271 -0.00255 2.66236 R2 2.83244 -0.00154 0.00033 -0.00516 -0.00483 2.82761 R3 2.29935 -0.00053 0.00011 -0.00074 -0.00063 2.29872 R4 2.66491 -0.00114 0.00016 -0.00271 -0.00255 2.66236 R5 2.83244 -0.00154 0.00033 -0.00516 -0.00483 2.82761 R6 2.29935 -0.00053 0.00011 -0.00074 -0.00063 2.29872 R7 2.54852 -0.00057 0.00062 -0.00130 -0.00066 2.54786 R8 2.06154 -0.00009 0.00002 -0.00073 -0.00069 2.06085 R9 2.06154 -0.00009 0.00002 -0.00073 -0.00069 2.06085 R10 4.72365 0.00034 0.00058 0.05542 0.05599 4.77964 R11 4.72365 0.00034 0.00058 0.05542 0.05599 4.77964 R12 2.53763 -0.00135 0.00033 -0.00270 -0.00237 2.53525 R13 2.07973 -0.00016 0.00017 -0.00057 -0.00041 2.07933 R14 2.73723 -0.00047 0.00021 -0.00133 -0.00111 2.73612 R15 2.08134 -0.00014 0.00011 -0.00050 -0.00038 2.08095 R16 2.80312 -0.00128 0.00068 -0.00325 -0.00257 2.80055 R17 2.53763 -0.00135 0.00033 -0.00270 -0.00237 2.53525 R18 2.07973 -0.00016 0.00017 -0.00057 -0.00041 2.07933 R19 2.08134 -0.00014 0.00011 -0.00050 -0.00038 2.08095 R20 2.80312 -0.00128 0.00068 -0.00325 -0.00257 2.80055 R21 2.12615 0.00067 0.00095 0.00153 0.00247 2.12862 R22 2.12819 -0.00059 -0.00081 -0.00299 -0.00380 2.12440 R23 2.87600 -0.00013 -0.00029 -0.00059 -0.00091 2.87510 R24 2.12615 0.00067 0.00095 0.00153 0.00247 2.12862 R25 2.12819 -0.00059 -0.00081 -0.00299 -0.00380 2.12440 A1 1.88892 0.00023 0.00014 0.00067 0.00073 1.88965 A2 2.04285 -0.00022 -0.00004 -0.00059 -0.00069 2.04216 A3 2.35141 -0.00001 0.00012 -0.00009 -0.00004 2.35138 A4 1.87693 -0.00022 0.00008 -0.00086 -0.00080 1.87612 A5 1.88892 0.00023 0.00014 0.00067 0.00073 1.88965 A6 2.04285 -0.00022 -0.00004 -0.00059 -0.00069 2.04216 A7 2.35141 -0.00001 0.00012 -0.00009 -0.00004 2.35138 A8 1.88500 -0.00012 -0.00008 -0.00023 -0.00032 1.88468 A9 2.12354 0.00035 0.00053 0.00396 0.00449 2.12804 A10 2.27445 -0.00023 -0.00040 -0.00355 -0.00402 2.27043 A11 1.88500 -0.00012 -0.00008 -0.00023 -0.00032 1.88468 A12 2.12354 0.00035 0.00053 0.00396 0.00449 2.12804 A13 2.27445 -0.00023 -0.00040 -0.00355 -0.00402 2.27043 A14 2.14864 0.00032 0.00006 0.01643 0.01635 2.16499 A15 2.14864 0.00032 0.00006 0.01643 0.01635 2.16499 A16 2.12707 -0.00010 0.00010 -0.00039 -0.00027 2.12680 A17 2.10638 0.00009 -0.00013 0.00009 -0.00006 2.10632 A18 2.04972 0.00002 0.00003 0.00029 0.00033 2.05005 A19 2.11760 0.00012 -0.00010 0.00075 0.00066 2.11825 A20 2.15341 -0.00004 0.00020 0.00009 0.00024 2.15365 A21 2.01218 -0.00008 -0.00008 -0.00084 -0.00091 2.01127 A22 2.10638 0.00009 -0.00013 0.00009 -0.00006 2.10632 A23 2.04972 0.00002 0.00003 0.00029 0.00033 2.05005 A24 2.12707 -0.00010 0.00010 -0.00039 -0.00027 2.12680 A25 2.11760 0.00012 -0.00010 0.00075 0.00066 2.11825 A26 2.15341 -0.00004 0.00020 0.00009 0.00024 2.15365 A27 2.01218 -0.00008 -0.00008 -0.00084 -0.00091 2.01127 A28 1.88200 0.00061 0.00069 -0.00201 -0.00126 1.88074 A29 1.88873 -0.00045 -0.00039 -0.00112 -0.00152 1.88721 A30 2.02334 -0.00004 -0.00006 -0.00005 -0.00013 2.02321 A31 1.85815 -0.00013 0.00012 0.00172 0.00185 1.86000 A32 1.90522 -0.00034 0.00012 -0.00152 -0.00149 1.90372 A33 1.89954 0.00034 -0.00046 0.00313 0.00272 1.90226 A34 2.29564 0.00086 0.00030 0.02512 0.02533 2.32097 A35 2.02334 -0.00004 -0.00006 -0.00005 -0.00013 2.02321 A36 1.88200 0.00061 0.00069 -0.00201 -0.00126 1.88074 A37 1.88873 -0.00045 -0.00039 -0.00112 -0.00152 1.88721 A38 1.90522 -0.00034 0.00012 -0.00152 -0.00149 1.90372 A39 1.89954 0.00034 -0.00046 0.00313 0.00272 1.90226 A40 1.85815 -0.00013 0.00012 0.00172 0.00185 1.86000 A41 2.29564 0.00086 0.00030 0.02512 0.02533 2.32097 D1 -0.00501 0.00018 0.00492 0.00364 0.00856 0.00356 D2 3.13982 0.00006 -0.00050 0.00433 0.00384 -3.13952 D3 0.00311 -0.00011 -0.00306 -0.00226 -0.00532 -0.00221 D4 3.12552 0.00008 -0.00160 0.00663 0.00505 3.13057 D5 3.14065 0.00004 0.00373 -0.00312 0.00060 3.14125 D6 -0.02013 0.00023 0.00519 0.00577 0.01097 -0.00915 D7 0.00501 -0.00018 -0.00492 -0.00364 -0.00856 -0.00356 D8 -3.13982 -0.00006 0.00050 -0.00433 -0.00384 3.13952 D9 -0.00311 0.00011 0.00306 0.00226 0.00532 0.00221 D10 -3.12552 -0.00008 0.00160 -0.00663 -0.00505 -3.13057 D11 -3.14065 -0.00004 -0.00373 0.00312 -0.00060 -3.14125 D12 0.02013 -0.00023 -0.00519 -0.00577 -0.01097 0.00915 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.12018 -0.00022 -0.00166 -0.01004 -0.01164 -3.13182 D15 3.12018 0.00022 0.00166 0.01004 0.01164 3.13182 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.33616 0.00033 0.00086 0.03100 0.03189 2.36805 D18 -0.78151 0.00009 -0.00098 0.01984 0.01892 -0.76259 D19 -2.33616 -0.00033 -0.00086 -0.03100 -0.03189 -2.36805 D20 0.78151 -0.00009 0.00098 -0.01984 -0.01892 0.76259 D21 -0.64130 -0.00017 0.00122 -0.00561 -0.00435 -0.64564 D22 0.64130 0.00017 -0.00122 0.00561 0.00435 0.64564 D23 -0.01602 0.00030 0.00171 0.01463 0.01634 0.00032 D24 3.12539 0.00016 -0.00052 0.01339 0.01286 3.13825 D25 3.13019 0.00014 0.00267 0.01501 0.01766 -3.13534 D26 -0.01159 0.00000 0.00044 0.01377 0.01418 0.00259 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13718 0.00016 -0.00092 -0.00036 -0.00127 3.13591 D29 -3.13718 -0.00016 0.00092 0.00036 0.00127 -3.13591 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.01108 0.00000 -0.00042 -0.01317 -0.01356 -0.00248 D32 2.15203 0.00000 0.00024 -0.01678 -0.01660 2.13543 D33 -2.12771 -0.00007 0.00053 -0.01637 -0.01584 -2.14355 D34 -3.13068 -0.00013 -0.00253 -0.01434 -0.01684 3.13566 D35 -0.98974 -0.00013 -0.00187 -0.01795 -0.01988 -1.00961 D36 1.01371 -0.00020 -0.00157 -0.01755 -0.01912 0.99458 D37 -3.13019 -0.00014 -0.00267 -0.01501 -0.01766 3.13534 D38 0.01159 0.00000 -0.00044 -0.01377 -0.01418 -0.00259 D39 0.01602 -0.00030 -0.00171 -0.01463 -0.01634 -0.00032 D40 -3.12539 -0.00016 0.00052 -0.01339 -0.01286 -3.13825 D41 -2.15203 0.00000 -0.00024 0.01678 0.01660 -2.13543 D42 2.12771 0.00007 -0.00053 0.01637 0.01584 2.14355 D43 -0.01108 0.00000 0.00042 0.01317 0.01356 0.00248 D44 0.98974 0.00013 0.00187 0.01795 0.01988 1.00961 D45 -1.01371 0.00020 0.00157 0.01755 0.01912 -0.99458 D46 3.13068 0.00013 0.00253 0.01434 0.01684 -3.13566 D47 0.80817 0.00030 0.00096 0.01157 0.01256 0.82074 D48 2.83176 0.00001 0.00091 0.01016 0.01112 2.84288 D49 -1.40365 0.00017 0.00050 0.01400 0.01456 -1.38910 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.12867 -0.00051 -0.00096 0.00390 0.00294 -2.12573 D52 2.13308 -0.00035 -0.00092 0.00096 0.00005 2.13313 D53 2.12867 0.00051 0.00096 -0.00390 -0.00294 2.12573 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02144 0.00016 0.00005 -0.00294 -0.00289 -2.02433 D56 -2.13308 0.00035 0.00092 -0.00096 -0.00005 -2.13313 D57 2.02144 -0.00016 -0.00005 0.00294 0.00289 2.02433 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.80817 -0.00030 -0.00096 -0.01157 -0.01256 -0.82074 D60 1.40365 -0.00017 -0.00050 -0.01400 -0.01456 1.38910 D61 -2.83176 -0.00001 -0.00091 -0.01016 -0.01112 -2.84288 Item Value Threshold Converged? Maximum Force 0.001541 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.139082 0.001800 NO RMS Displacement 0.049404 0.001200 NO Predicted change in Energy=-1.174768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443225 -0.533542 -0.000518 2 8 0 -0.781095 -1.295088 -1.136641 3 6 0 -0.443225 -0.533542 -2.272764 4 6 0 0.129318 0.769416 -1.810776 5 6 0 0.129318 0.769416 -0.462506 6 1 0 0.457494 1.536525 -2.513025 7 1 0 0.457494 1.536525 0.239743 8 8 0 -0.663137 -1.034741 -3.359105 9 8 0 -0.663137 -1.034741 1.085823 10 6 0 -3.193939 3.448975 -1.860588 11 6 0 -2.162227 3.965477 -2.545192 12 1 0 -4.069476 3.016858 -2.367974 13 1 0 -2.153098 3.976622 -3.646292 14 6 0 -3.193939 3.448975 -0.412694 15 6 0 -2.162227 3.965477 0.271910 16 1 0 -4.069476 3.016858 0.094692 17 1 0 -2.153098 3.976622 1.373010 18 6 0 -0.968919 4.559289 -0.375922 19 1 0 -0.063650 3.999120 -0.007799 20 1 0 -0.862174 5.616904 -0.010082 21 6 0 -0.968919 4.559289 -1.897360 22 1 0 -0.063650 3.999120 -2.265483 23 1 0 -0.862174 5.616904 -2.263200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408858 0.000000 3 C 2.272245 1.408858 0.000000 4 C 2.302724 2.354885 1.496308 0.000000 5 C 1.496308 2.354885 2.302724 1.348269 0.000000 6 H 3.377745 3.383277 2.270285 1.090554 2.213771 7 H 2.270285 3.383277 3.377745 2.213771 1.090554 8 O 3.402891 2.240768 1.216429 2.506051 3.503320 9 O 1.216429 2.240768 3.402891 3.503320 2.506051 10 C 5.185241 5.371410 4.857649 4.269257 4.492072 11 C 5.447156 5.618281 4.823936 4.000669 4.450120 12 H 5.599990 5.560801 5.075835 4.794929 5.129491 13 H 6.046231 5.997638 5.015159 4.343353 5.062814 14 C 4.857649 5.371410 5.185241 4.492072 4.269257 15 C 4.823936 5.618281 5.447156 4.450120 4.000669 16 H 5.075835 5.560801 5.599990 5.129491 4.794929 17 H 5.015159 5.997638 6.046231 5.062814 4.343353 18 C 5.133635 5.906580 5.459971 4.198579 3.946740 19 H 4.548534 5.460554 5.081257 3.703911 3.267260 20 H 6.164706 7.003666 6.566828 5.265330 4.968490 21 C 5.459971 5.906580 5.133635 3.946740 4.198579 22 H 5.081257 5.460554 4.548534 3.267260 3.703911 23 H 6.566828 7.003666 6.164706 4.968490 5.265330 6 7 8 9 10 6 H 0.000000 7 H 2.752768 0.000000 8 O 2.929688 4.562776 0.000000 9 O 4.562776 2.929688 4.444928 0.000000 10 C 4.173260 4.626210 5.362296 5.932117 0.000000 11 C 3.572643 4.529747 5.283172 6.358752 1.341599 12 H 4.765069 5.430012 5.385252 6.320389 1.100332 13 H 3.748807 5.279254 5.236050 7.051713 2.133190 14 C 4.626210 4.173260 5.932117 5.362296 1.447895 15 C 4.529747 3.572643 6.358752 5.283172 2.424614 16 H 5.430012 4.765069 6.320389 5.385252 2.185501 17 H 5.279254 3.748807 7.051713 5.236050 3.437720 18 C 3.967236 3.398647 6.347129 5.789937 2.896160 19 H 3.551355 2.529278 6.077039 5.186054 3.678885 20 H 4.965455 4.295746 7.449829 6.744258 3.682583 21 C 3.398647 3.967236 5.789937 6.347129 2.486938 22 H 2.529278 3.551355 5.186054 6.077039 3.203952 23 H 4.295746 4.965455 6.744258 7.449829 3.209227 11 12 13 14 15 11 C 0.000000 12 H 2.137495 0.000000 13 H 1.101194 2.495546 0.000000 14 C 2.424614 2.185501 3.437720 0.000000 15 C 2.817103 3.392119 3.918229 1.341599 0.000000 16 H 3.392119 2.462667 4.311452 1.100332 2.137495 17 H 3.918229 4.311452 5.019302 2.133190 1.101194 18 C 2.546041 3.995099 3.526627 2.486938 1.481986 19 H 3.292950 4.752043 4.195823 3.203952 2.117403 20 H 3.293043 4.754648 4.192735 3.209227 2.120582 21 C 1.481986 3.494857 2.191014 2.896160 2.546041 22 H 2.117403 4.125771 2.504582 3.678885 3.292950 23 H 2.120582 4.130134 2.503988 3.682583 3.293043 16 17 18 19 20 16 H 0.000000 17 H 2.495546 0.000000 18 C 3.494857 2.191014 0.000000 19 H 4.125771 2.504582 1.126417 0.000000 20 H 4.130134 2.503988 1.124182 1.804126 0.000000 21 C 3.995099 3.526627 1.521437 2.168811 2.166047 22 H 4.752043 4.195823 2.168811 2.257684 2.888200 23 H 4.754648 4.192735 2.166047 2.888200 2.253117 21 22 23 21 C 0.000000 22 H 1.126417 0.000000 23 H 1.124182 1.804126 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050858 -2.308502 1.136123 2 8 0 -0.495602 -2.937381 0.000000 3 6 0 0.050858 -2.308502 -1.136123 4 6 0 0.980532 -1.230907 -0.674135 5 6 0 0.980532 -1.230907 0.674135 6 1 0 1.519357 -0.593865 -1.376384 7 1 0 1.519357 -0.593865 1.376384 8 8 0 -0.306442 -2.723108 -2.222464 9 8 0 -0.306442 -2.723108 2.222464 10 6 0 -1.410154 2.305857 -0.723947 11 6 0 -0.272299 2.496881 -1.408551 12 1 0 -2.373948 2.149676 -1.231333 13 1 0 -0.260301 2.504857 -2.509651 14 6 0 -1.410154 2.305857 0.723947 15 6 0 -0.272299 2.496881 1.408551 16 1 0 -2.373948 2.149676 1.231333 17 1 0 -0.260301 2.504857 2.509651 18 6 0 1.042723 2.714394 0.760719 19 1 0 1.743768 1.913247 1.128842 20 1 0 1.455111 3.694129 1.126559 21 6 0 1.042723 2.714394 -0.760719 22 1 0 1.743768 1.913247 -1.128842 23 1 0 1.455111 3.694129 -1.126559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1731980 0.4278640 0.3749810 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.1914993510 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003529 Ang= 0.40 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.31D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.941682072205E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213531 0.000222330 0.000358193 2 8 -0.000008794 -0.000820291 0.000000000 3 6 -0.000213531 0.000222330 -0.000358193 4 6 0.000448718 0.000386911 -0.000555410 5 6 0.000448718 0.000386911 0.000555410 6 1 -0.000088113 -0.000059256 -0.000262568 7 1 -0.000088113 -0.000059256 0.000262568 8 8 -0.000073588 -0.000353688 -0.000649625 9 8 -0.000073588 -0.000353688 0.000649625 10 6 -0.000534002 -0.000044220 0.000012670 11 6 0.000208213 0.000236326 -0.000399707 12 1 -0.000019169 -0.000079253 -0.000016471 13 1 -0.000023706 0.000061746 -0.000110157 14 6 -0.000534002 -0.000044220 -0.000012670 15 6 0.000208213 0.000236326 0.000399707 16 1 -0.000019169 -0.000079253 0.000016471 17 1 -0.000023706 0.000061746 0.000110157 18 6 -0.000038647 -0.001014613 0.000085375 19 1 0.000097809 0.000537437 -0.000197118 20 1 0.000240411 0.000516427 0.000358354 21 6 -0.000038647 -0.001014613 -0.000085375 22 1 0.000097809 0.000537437 0.000197118 23 1 0.000240411 0.000516427 -0.000358354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014613 RMS 0.000350988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002079 RMS 0.000264797 Search for a local minimum. Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.41D-04 DEPred=-1.17D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.4270D+00 4.0628D-01 Trust test= 1.20D+00 RLast= 1.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00334 0.00424 0.00610 0.00835 0.00992 Eigenvalues --- 0.01138 0.01380 0.01538 0.01546 0.01626 Eigenvalues --- 0.01672 0.01890 0.02093 0.02108 0.02359 Eigenvalues --- 0.02412 0.02650 0.03659 0.04615 0.04645 Eigenvalues --- 0.04990 0.06074 0.07382 0.07848 0.07955 Eigenvalues --- 0.10102 0.10606 0.15446 0.15888 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.18592 0.21177 Eigenvalues --- 0.22000 0.22550 0.24704 0.25000 0.25004 Eigenvalues --- 0.28759 0.28990 0.30950 0.31001 0.31209 Eigenvalues --- 0.32889 0.32896 0.33478 0.33491 0.33550 Eigenvalues --- 0.33563 0.33868 0.34143 0.34585 0.36453 Eigenvalues --- 0.38843 0.42920 0.43609 0.52816 0.53580 Eigenvalues --- 0.65248 0.96567 0.99104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.94599995D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28379 -0.28379 Iteration 1 RMS(Cart)= 0.05211744 RMS(Int)= 0.00028571 Iteration 2 RMS(Cart)= 0.00052473 RMS(Int)= 0.00005148 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005148 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66236 0.00081 -0.00072 0.00217 0.00146 2.66382 R2 2.82761 0.00067 -0.00137 0.00218 0.00081 2.82842 R3 2.29872 0.00074 -0.00018 0.00086 0.00068 2.29940 R4 2.66236 0.00081 -0.00072 0.00217 0.00146 2.66382 R5 2.82761 0.00067 -0.00137 0.00218 0.00081 2.82842 R6 2.29872 0.00074 -0.00018 0.00086 0.00068 2.29940 R7 2.54786 0.00100 -0.00019 0.00262 0.00241 2.55027 R8 2.06085 0.00017 -0.00020 0.00050 0.00031 2.06116 R9 2.06085 0.00017 -0.00020 0.00050 0.00031 2.06116 R10 4.77964 0.00023 0.01589 0.04317 0.05906 4.83870 R11 4.77964 0.00023 0.01589 0.04317 0.05906 4.83870 R12 2.53525 0.00064 -0.00067 0.00133 0.00065 2.53591 R13 2.07933 0.00005 -0.00012 0.00015 0.00003 2.07936 R14 2.73612 0.00032 -0.00031 0.00134 0.00102 2.73714 R15 2.08095 0.00011 -0.00011 0.00040 0.00029 2.08124 R16 2.80055 0.00031 -0.00073 0.00139 0.00066 2.80120 R17 2.53525 0.00064 -0.00067 0.00133 0.00065 2.53591 R18 2.07933 0.00005 -0.00012 0.00015 0.00003 2.07936 R19 2.08095 0.00011 -0.00011 0.00040 0.00029 2.08124 R20 2.80055 0.00031 -0.00073 0.00139 0.00066 2.80120 R21 2.12862 -0.00006 0.00070 -0.00060 0.00010 2.12872 R22 2.12440 0.00063 -0.00108 0.00159 0.00051 2.12490 R23 2.87510 0.00053 -0.00026 0.00134 0.00108 2.87618 R24 2.12862 -0.00006 0.00070 -0.00060 0.00010 2.12872 R25 2.12440 0.00063 -0.00108 0.00159 0.00051 2.12490 A1 1.88965 -0.00013 0.00021 -0.00064 -0.00046 1.88919 A2 2.04216 0.00004 -0.00019 0.00027 0.00009 2.04225 A3 2.35138 0.00009 -0.00001 0.00037 0.00037 2.35175 A4 1.87612 0.00018 -0.00023 0.00093 0.00071 1.87684 A5 1.88965 -0.00013 0.00021 -0.00064 -0.00046 1.88919 A6 2.04216 0.00004 -0.00019 0.00027 0.00009 2.04225 A7 2.35138 0.00009 -0.00001 0.00037 0.00037 2.35175 A8 1.88468 0.00003 -0.00009 0.00018 0.00011 1.88478 A9 2.12804 0.00005 0.00128 0.00053 0.00191 2.12995 A10 2.27043 -0.00009 -0.00114 -0.00073 -0.00200 2.26843 A11 1.88468 0.00003 -0.00009 0.00018 0.00011 1.88478 A12 2.12804 0.00005 0.00128 0.00053 0.00191 2.12995 A13 2.27043 -0.00009 -0.00114 -0.00073 -0.00200 2.26843 A14 2.16499 0.00005 0.00464 0.01282 0.01721 2.18220 A15 2.16499 0.00005 0.00464 0.01282 0.01721 2.18220 A16 2.12680 0.00002 -0.00008 0.00005 -0.00002 2.12678 A17 2.10632 -0.00001 -0.00002 0.00008 0.00004 2.10636 A18 2.05005 0.00000 0.00009 -0.00014 -0.00003 2.05002 A19 2.11825 0.00001 0.00019 0.00031 0.00051 2.11876 A20 2.15365 -0.00001 0.00007 -0.00020 -0.00015 2.15351 A21 2.01127 0.00000 -0.00026 -0.00012 -0.00037 2.01091 A22 2.10632 -0.00001 -0.00002 0.00008 0.00004 2.10636 A23 2.05005 0.00000 0.00009 -0.00014 -0.00003 2.05002 A24 2.12680 0.00002 -0.00008 0.00005 -0.00002 2.12678 A25 2.11825 0.00001 0.00019 0.00031 0.00051 2.11876 A26 2.15365 -0.00001 0.00007 -0.00020 -0.00015 2.15351 A27 2.01127 0.00000 -0.00026 -0.00012 -0.00037 2.01091 A28 1.88074 0.00035 -0.00036 0.00093 0.00063 1.88137 A29 1.88721 -0.00015 -0.00043 0.00124 0.00078 1.88800 A30 2.02321 0.00002 -0.00004 0.00010 0.00004 2.02325 A31 1.86000 -0.00023 0.00053 -0.00184 -0.00128 1.85872 A32 1.90372 -0.00015 -0.00042 -0.00213 -0.00265 1.90107 A33 1.90226 0.00012 0.00077 0.00152 0.00233 1.90460 A34 2.32097 0.00060 0.00719 0.01923 0.02630 2.34727 A35 2.02321 0.00002 -0.00004 0.00010 0.00004 2.02325 A36 1.88074 0.00035 -0.00036 0.00093 0.00063 1.88137 A37 1.88721 -0.00015 -0.00043 0.00124 0.00078 1.88800 A38 1.90372 -0.00015 -0.00042 -0.00213 -0.00265 1.90107 A39 1.90226 0.00012 0.00077 0.00152 0.00233 1.90460 A40 1.86000 -0.00023 0.00053 -0.00184 -0.00128 1.85872 A41 2.32097 0.00060 0.00719 0.01923 0.02630 2.34727 D1 0.00356 -0.00014 0.00243 -0.00336 -0.00093 0.00263 D2 -3.13952 -0.00002 0.00109 -0.00298 -0.00190 -3.14142 D3 -0.00221 0.00009 -0.00151 0.00209 0.00058 -0.00163 D4 3.13057 0.00008 0.00143 0.00008 0.00150 3.13207 D5 3.14125 -0.00007 0.00017 0.00162 0.00179 -3.14014 D6 -0.00915 -0.00007 0.00311 -0.00039 0.00272 -0.00644 D7 -0.00356 0.00014 -0.00243 0.00336 0.00093 -0.00263 D8 3.13952 0.00002 -0.00109 0.00298 0.00190 3.14142 D9 0.00221 -0.00009 0.00151 -0.00209 -0.00058 0.00163 D10 -3.13057 -0.00008 -0.00143 -0.00008 -0.00150 -3.13207 D11 -3.14125 0.00007 -0.00017 -0.00162 -0.00179 3.14014 D12 0.00915 0.00007 -0.00311 0.00039 -0.00272 0.00644 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13182 0.00000 -0.00330 0.00222 -0.00105 -3.13287 D15 3.13182 0.00000 0.00330 -0.00222 0.00105 3.13287 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.36805 0.00017 0.00905 0.02088 0.02998 2.39803 D18 -0.76259 0.00018 0.00537 0.02337 0.02882 -0.73377 D19 -2.36805 -0.00017 -0.00905 -0.02088 -0.02998 -2.39803 D20 0.76259 -0.00018 -0.00537 -0.02337 -0.02882 0.73377 D21 -0.64564 -0.00022 -0.00123 -0.01309 -0.01431 -0.65996 D22 0.64564 0.00022 0.00123 0.01309 0.01431 0.65996 D23 0.00032 0.00007 0.00464 0.00585 0.01048 0.01080 D24 3.13825 0.00001 0.00365 0.00561 0.00925 -3.13568 D25 -3.13534 0.00002 0.00501 0.00654 0.01152 -3.12382 D26 0.00259 -0.00004 0.00402 0.00630 0.01029 0.01289 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13591 0.00004 -0.00036 -0.00066 -0.00100 3.13492 D29 -3.13591 -0.00004 0.00036 0.00066 0.00100 -3.13492 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00248 0.00003 -0.00385 -0.00602 -0.00984 -0.01232 D32 2.13543 0.00014 -0.00471 -0.00801 -0.01278 2.12265 D33 -2.14355 -0.00003 -0.00450 -0.00906 -0.01356 -2.15712 D34 3.13566 -0.00002 -0.00478 -0.00625 -0.01100 3.12466 D35 -1.00961 0.00008 -0.00564 -0.00824 -0.01394 -1.02355 D36 0.99458 -0.00008 -0.00543 -0.00928 -0.01472 0.97987 D37 3.13534 -0.00002 -0.00501 -0.00654 -0.01152 3.12382 D38 -0.00259 0.00004 -0.00402 -0.00630 -0.01029 -0.01289 D39 -0.00032 -0.00007 -0.00464 -0.00585 -0.01048 -0.01080 D40 -3.13825 -0.00001 -0.00365 -0.00561 -0.00925 3.13568 D41 -2.13543 -0.00014 0.00471 0.00801 0.01278 -2.12265 D42 2.14355 0.00003 0.00450 0.00906 0.01356 2.15712 D43 0.00248 -0.00003 0.00385 0.00602 0.00984 0.01232 D44 1.00961 -0.00008 0.00564 0.00824 0.01394 1.02355 D45 -0.99458 0.00008 0.00543 0.00928 0.01472 -0.97987 D46 -3.13566 0.00002 0.00478 0.00625 0.01100 -3.12466 D47 0.82074 0.00018 0.00356 0.00723 0.01085 0.83158 D48 2.84288 0.00007 0.00316 0.00820 0.01142 2.85430 D49 -1.38910 0.00001 0.00413 0.00788 0.01211 -1.37699 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.12573 -0.00037 0.00083 0.00038 0.00121 -2.12452 D52 2.13313 -0.00008 0.00001 0.00291 0.00292 2.13605 D53 2.12573 0.00037 -0.00083 -0.00038 -0.00121 2.12452 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02433 0.00029 -0.00082 0.00253 0.00171 -2.02262 D56 -2.13313 0.00008 -0.00001 -0.00291 -0.00292 -2.13605 D57 2.02433 -0.00029 0.00082 -0.00253 -0.00171 2.02262 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.82074 -0.00018 -0.00356 -0.00723 -0.01085 -0.83158 D60 1.38910 -0.00001 -0.00413 -0.00788 -0.01211 1.37699 D61 -2.84288 -0.00007 -0.00316 -0.00820 -0.01142 -2.85430 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.145876 0.001800 NO RMS Displacement 0.051786 0.001200 NO Predicted change in Energy=-5.192676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392159 -0.599938 0.000401 2 8 0 -0.704694 -1.372282 -1.136641 3 6 0 -0.392159 -0.599938 -2.273683 4 6 0 0.138369 0.721070 -1.811414 5 6 0 0.138369 0.721070 -0.461868 6 1 0 0.443106 1.499432 -2.512093 7 1 0 0.443106 1.499432 0.238811 8 8 0 -0.597464 -1.107781 -3.360201 9 8 0 -0.597464 -1.107781 1.086919 10 6 0 -3.227997 3.511273 -1.860858 11 6 0 -2.188203 4.011924 -2.545687 12 1 0 -4.110538 3.093574 -2.368221 13 1 0 -2.183074 4.032935 -3.646820 14 6 0 -3.227997 3.511273 -0.412424 15 6 0 -2.188203 4.011924 0.272405 16 1 0 -4.110538 3.093574 0.094939 17 1 0 -2.183074 4.032935 1.373538 18 6 0 -0.980181 4.575874 -0.375637 19 1 0 -0.089036 3.991633 -0.010316 20 1 0 -0.844057 5.629503 -0.007228 21 6 0 -0.980181 4.575874 -1.897645 22 1 0 -0.089036 3.991633 -2.262966 23 1 0 -0.844057 5.629503 -2.266054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409631 0.000000 3 C 2.274084 1.409631 0.000000 4 C 2.304169 2.355461 1.496735 0.000000 5 C 1.496735 2.355461 2.304169 1.349545 0.000000 6 H 3.379001 3.384679 2.271973 1.090717 2.214076 7 H 2.271973 3.384679 3.379001 2.214076 1.090717 8 O 3.404952 2.241802 1.216789 2.506968 3.505207 9 O 1.216789 2.241802 3.404952 3.505207 2.506968 10 C 5.329946 5.544426 5.011433 4.372654 4.590733 11 C 5.565753 5.759851 4.956716 4.096561 4.537065 12 H 5.751412 5.749820 5.241880 4.898165 5.226487 13 H 6.162232 6.140275 5.153289 4.441426 5.147958 14 C 5.011433 5.544426 5.329946 4.590733 4.372654 15 C 4.956716 5.759851 5.565753 4.537065 4.096561 16 H 5.241880 5.749820 5.751412 5.226487 4.898165 17 H 5.153289 6.140275 6.162232 5.147958 4.441426 18 C 5.222662 6.002964 5.544129 4.262877 4.014736 19 H 4.601578 5.515363 5.128083 3.740621 3.309410 20 H 6.245815 7.093659 6.644318 5.320993 5.026388 21 C 5.544129 6.002964 5.222662 4.014736 4.262877 22 H 5.128083 5.515363 4.601578 3.309410 3.740621 23 H 6.644318 7.093659 6.245815 5.026388 5.320993 6 7 8 9 10 6 H 0.000000 7 H 2.750904 0.000000 8 O 2.932513 4.564343 0.000000 9 O 4.564343 2.932513 4.447119 0.000000 10 C 4.236580 4.683280 5.522988 6.078220 0.000000 11 C 3.638342 4.581466 5.422662 6.475929 1.341944 12 H 4.826765 5.483938 5.565707 6.475420 1.100349 13 H 3.821396 5.330440 5.387325 7.165850 2.133930 14 C 4.683280 4.236580 6.078220 5.522988 1.448434 15 C 4.581466 3.638342 6.475929 5.422662 2.425414 16 H 5.483938 4.826765 6.475420 5.565707 2.185977 17 H 5.330440 3.821396 7.165850 5.387325 3.438795 18 C 4.006830 3.444966 6.431021 5.881282 2.896883 19 H 3.571152 2.560528 6.122439 5.240844 3.675368 20 H 4.998862 4.332991 7.529557 6.830005 3.688633 21 C 3.444966 4.006830 5.881282 6.431021 2.487449 22 H 2.560528 3.571152 5.240844 6.122439 3.200861 23 H 4.332991 4.998862 6.830005 7.529557 3.214693 11 12 13 14 15 11 C 0.000000 12 H 2.137810 0.000000 13 H 1.101346 2.496463 0.000000 14 C 2.425414 2.185977 3.438795 0.000000 15 C 2.818091 3.392881 3.919284 1.341944 0.000000 16 H 3.392881 2.463161 4.312572 1.100349 2.137810 17 H 3.919284 4.312572 5.020358 2.133930 1.101346 18 C 2.546855 3.995840 3.527374 2.487449 1.482334 19 H 3.291659 4.747494 4.196530 3.200861 2.118217 20 H 3.296522 4.761840 4.193880 3.214693 2.121670 21 C 1.482334 3.495395 2.191198 2.896883 2.546855 22 H 2.118217 4.121900 2.510329 3.675368 3.291659 23 H 2.121670 4.136577 2.499703 3.688633 3.296522 16 17 18 19 20 16 H 0.000000 17 H 2.496463 0.000000 18 C 3.495395 2.191198 0.000000 19 H 4.121900 2.510329 1.126471 0.000000 20 H 4.136577 2.499703 1.124451 1.803520 0.000000 21 C 3.995840 3.527374 1.522007 2.167369 2.168488 22 H 4.747494 4.196530 2.167369 2.252650 2.888084 23 H 4.761840 4.193880 2.168488 2.888084 2.258825 21 22 23 21 C 0.000000 22 H 1.126471 0.000000 23 H 1.124451 1.803520 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041734 -2.368650 1.137042 2 8 0 -0.491651 -3.008724 0.000000 3 6 0 0.041734 -2.368650 -1.137042 4 6 0 0.950193 -1.272647 -0.674773 5 6 0 0.950193 -1.272647 0.674773 6 1 0 1.477988 -0.624462 -1.375452 7 1 0 1.477988 -0.624462 1.375452 8 8 0 -0.308798 -2.789582 -2.223560 9 8 0 -0.308798 -2.789582 2.223560 10 6 0 -1.403748 2.412000 -0.724217 11 6 0 -0.260755 2.571344 -1.409046 12 1 0 -2.371671 2.283644 -1.231580 13 1 0 -0.249458 2.589786 -2.510179 14 6 0 -1.403748 2.412000 0.724217 15 6 0 -0.260755 2.571344 1.409046 16 1 0 -2.371671 2.283644 1.231580 17 1 0 -0.249458 2.589786 2.510179 18 6 0 1.061758 2.739612 0.761004 19 1 0 1.732021 1.911225 1.126325 20 1 0 1.513018 3.701397 1.129413 21 6 0 1.061758 2.739612 -0.761004 22 1 0 1.732021 1.911225 -1.126325 23 1 0 1.513018 3.701397 -1.129413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1753677 0.4094178 0.3603869 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.8918742913 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003674 Ang= 0.42 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=1.27D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.942338879734E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355781 0.000106155 0.000041021 2 8 0.000305480 -0.000096636 0.000000000 3 6 -0.000355781 0.000106155 -0.000041021 4 6 0.000265903 0.000043186 0.001047936 5 6 0.000265903 0.000043186 -0.001047936 6 1 -0.000195213 -0.000249190 -0.000263107 7 1 -0.000195213 -0.000249190 0.000263107 8 8 0.000146550 0.000027913 0.000305491 9 8 0.000146550 0.000027913 -0.000305491 10 6 -0.000007592 -0.000000711 0.000256018 11 6 0.000148965 0.000239314 0.000008176 12 1 -0.000053155 0.000116333 0.000021490 13 1 0.000042063 -0.000190648 0.000037992 14 6 -0.000007592 -0.000000711 -0.000256018 15 6 0.000148965 0.000239314 -0.000008176 16 1 -0.000053155 0.000116333 -0.000021490 17 1 0.000042063 -0.000190648 -0.000037992 18 6 -0.000256773 -0.000844204 -0.000165026 19 1 -0.000006694 0.000456697 -0.000002359 20 1 0.000118988 0.000343474 0.000068686 21 6 -0.000256773 -0.000844204 0.000165026 22 1 -0.000006694 0.000456697 0.000002359 23 1 0.000118988 0.000343474 -0.000068686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047936 RMS 0.000294856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792743 RMS 0.000140573 Search for a local minimum. Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.57D-05 DEPred=-5.19D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4270D+00 3.8604D-01 Trust test= 1.26D+00 RLast= 1.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00290 0.00332 0.00607 0.00806 0.00991 Eigenvalues --- 0.01136 0.01379 0.01533 0.01539 0.01624 Eigenvalues --- 0.01692 0.01876 0.02093 0.02108 0.02327 Eigenvalues --- 0.02413 0.02791 0.03665 0.04604 0.04642 Eigenvalues --- 0.05000 0.05861 0.07357 0.07812 0.07931 Eigenvalues --- 0.09627 0.10671 0.15590 0.15883 0.16000 Eigenvalues --- 0.16000 0.16001 0.16050 0.18572 0.21165 Eigenvalues --- 0.21999 0.22544 0.24763 0.25000 0.25007 Eigenvalues --- 0.28851 0.28967 0.30919 0.30950 0.31212 Eigenvalues --- 0.32890 0.32922 0.33491 0.33495 0.33550 Eigenvalues --- 0.33562 0.33870 0.34076 0.34341 0.36347 Eigenvalues --- 0.38901 0.42922 0.43708 0.53581 0.54521 Eigenvalues --- 0.68908 0.96567 1.01691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.32216322D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29328 -0.15192 -0.14136 Iteration 1 RMS(Cart)= 0.03910483 RMS(Int)= 0.00018054 Iteration 2 RMS(Cart)= 0.00031156 RMS(Int)= 0.00005775 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005775 ClnCor: largest displacement from symmetrization is 9.27D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66382 -0.00024 0.00007 -0.00048 -0.00039 2.66343 R2 2.82842 -0.00005 -0.00045 -0.00001 -0.00047 2.82795 R3 2.29940 -0.00031 0.00011 -0.00035 -0.00024 2.29916 R4 2.66382 -0.00024 0.00007 -0.00048 -0.00039 2.66343 R5 2.82842 -0.00005 -0.00045 -0.00001 -0.00047 2.82795 R6 2.29940 -0.00031 0.00011 -0.00035 -0.00024 2.29916 R7 2.55027 -0.00079 0.00061 -0.00131 -0.00072 2.54955 R8 2.06116 0.00000 -0.00001 -0.00004 -0.00004 2.06111 R9 2.06116 0.00000 -0.00001 -0.00004 -0.00004 2.06111 R10 4.83870 0.00012 0.02524 0.01569 0.04093 4.87963 R11 4.83870 0.00012 0.02524 0.01569 0.04093 4.87963 R12 2.53591 0.00000 -0.00014 0.00019 0.00005 2.53595 R13 2.07936 -0.00001 -0.00005 0.00000 -0.00005 2.07931 R14 2.73714 -0.00029 0.00014 -0.00063 -0.00049 2.73666 R15 2.08124 -0.00004 0.00003 -0.00009 -0.00006 2.08118 R16 2.80120 -0.00018 -0.00017 -0.00017 -0.00034 2.80087 R17 2.53591 0.00000 -0.00014 0.00019 0.00005 2.53595 R18 2.07936 -0.00001 -0.00005 0.00000 -0.00005 2.07931 R19 2.08124 -0.00004 0.00003 -0.00009 -0.00006 2.08118 R20 2.80120 -0.00018 -0.00017 -0.00017 -0.00034 2.80087 R21 2.12872 -0.00016 0.00038 -0.00082 -0.00044 2.12828 R22 2.12490 0.00036 -0.00039 0.00101 0.00062 2.12552 R23 2.87618 -0.00010 0.00019 -0.00076 -0.00057 2.87560 R24 2.12872 -0.00016 0.00038 -0.00082 -0.00044 2.12828 R25 2.12490 0.00036 -0.00039 0.00101 0.00062 2.12552 A1 1.88919 0.00009 -0.00003 0.00048 0.00043 1.88962 A2 2.04225 -0.00012 -0.00007 -0.00053 -0.00060 2.04165 A3 2.35175 0.00003 0.00010 0.00006 0.00017 2.35192 A4 1.87684 -0.00022 0.00010 -0.00073 -0.00063 1.87621 A5 1.88919 0.00009 -0.00003 0.00048 0.00043 1.88962 A6 2.04225 -0.00012 -0.00007 -0.00053 -0.00060 2.04165 A7 2.35175 0.00003 0.00010 0.00006 0.00017 2.35192 A8 1.88478 0.00002 -0.00001 -0.00011 -0.00011 1.88467 A9 2.12995 -0.00016 0.00119 -0.00179 -0.00047 2.12947 A10 2.26843 0.00014 -0.00116 0.00190 0.00059 2.26902 A11 1.88478 0.00002 -0.00001 -0.00011 -0.00011 1.88467 A12 2.12995 -0.00016 0.00119 -0.00179 -0.00047 2.12947 A13 2.26843 0.00014 -0.00116 0.00190 0.00059 2.26902 A14 2.18220 -0.00007 0.00736 0.00459 0.01165 2.19385 A15 2.18220 -0.00007 0.00736 0.00459 0.01165 2.19385 A16 2.12678 0.00001 -0.00004 0.00015 0.00011 2.12689 A17 2.10636 0.00001 0.00000 0.00003 0.00002 2.10638 A18 2.05002 -0.00002 0.00004 -0.00018 -0.00014 2.04989 A19 2.11876 -0.00004 0.00024 -0.00023 0.00002 2.11878 A20 2.15351 0.00000 -0.00001 -0.00013 -0.00015 2.15336 A21 2.01091 0.00005 -0.00024 0.00036 0.00013 2.01103 A22 2.10636 0.00001 0.00000 0.00003 0.00002 2.10638 A23 2.05002 -0.00002 0.00004 -0.00018 -0.00014 2.04989 A24 2.12678 0.00001 -0.00004 0.00015 0.00011 2.12689 A25 2.11876 -0.00004 0.00024 -0.00023 0.00002 2.11878 A26 2.15351 0.00000 -0.00001 -0.00013 -0.00015 2.15336 A27 2.01091 0.00005 -0.00024 0.00036 0.00013 2.01103 A28 1.88137 0.00019 0.00001 0.00102 0.00109 1.88246 A29 1.88800 -0.00005 0.00002 0.00063 0.00062 1.88861 A30 2.02325 0.00000 -0.00001 0.00012 0.00010 2.02335 A31 1.85872 -0.00012 -0.00011 -0.00119 -0.00128 1.85744 A32 1.90107 -0.00005 -0.00099 0.00029 -0.00080 1.90027 A33 1.90460 0.00003 0.00107 -0.00098 0.00014 1.90474 A34 2.34727 0.00022 0.01129 0.00602 0.01718 2.36445 A35 2.02325 0.00000 -0.00001 0.00012 0.00010 2.02335 A36 1.88137 0.00019 0.00001 0.00102 0.00109 1.88246 A37 1.88800 -0.00005 0.00002 0.00063 0.00062 1.88861 A38 1.90107 -0.00005 -0.00099 0.00029 -0.00080 1.90027 A39 1.90460 0.00003 0.00107 -0.00098 0.00014 1.90474 A40 1.85872 -0.00012 -0.00011 -0.00119 -0.00128 1.85744 A41 2.34727 0.00022 0.01129 0.00602 0.01718 2.36445 D1 0.00263 -0.00014 0.00094 -0.00314 -0.00220 0.00042 D2 -3.14142 0.00001 -0.00001 -0.00065 -0.00067 3.14109 D3 -0.00163 0.00009 -0.00058 0.00195 0.00137 -0.00026 D4 3.13207 0.00009 0.00115 0.00125 0.00239 3.13446 D5 -3.14014 -0.00010 0.00061 -0.00117 -0.00055 -3.14069 D6 -0.00644 -0.00010 0.00235 -0.00187 0.00047 -0.00597 D7 -0.00263 0.00014 -0.00094 0.00314 0.00220 -0.00042 D8 3.14142 -0.00001 0.00001 0.00065 0.00067 -3.14109 D9 0.00163 -0.00009 0.00058 -0.00195 -0.00137 0.00026 D10 -3.13207 -0.00009 -0.00115 -0.00125 -0.00239 -3.13446 D11 3.14014 0.00010 -0.00061 0.00117 0.00055 3.14069 D12 0.00644 0.00010 -0.00235 0.00187 -0.00047 0.00597 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13287 0.00000 -0.00195 0.00080 -0.00112 -3.13399 D15 3.13287 0.00000 0.00195 -0.00080 0.00112 3.13399 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.39803 0.00014 0.01330 0.01260 0.02596 2.42399 D18 -0.73377 0.00014 0.01113 0.01349 0.02470 -0.70907 D19 -2.39803 -0.00014 -0.01330 -0.01260 -0.02596 -2.42399 D20 0.73377 -0.00014 -0.01113 -0.01349 -0.02470 0.70907 D21 -0.65996 -0.00018 -0.00481 -0.00806 -0.01286 -0.67282 D22 0.65996 0.00018 0.00481 0.00806 0.01286 0.67282 D23 0.01080 -0.00008 0.00538 -0.00348 0.00189 0.01269 D24 -3.13568 -0.00011 0.00453 -0.00359 0.00093 -3.13476 D25 -3.12382 -0.00005 0.00587 -0.00206 0.00378 -3.12004 D26 0.01289 -0.00008 0.00502 -0.00217 0.00282 0.01570 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13492 -0.00003 -0.00047 -0.00136 -0.00181 3.13311 D29 -3.13492 0.00003 0.00047 0.00136 0.00181 -3.13311 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.01232 0.00007 -0.00480 0.00208 -0.00270 -0.01502 D32 2.12265 0.00015 -0.00609 0.00334 -0.00282 2.11983 D33 -2.15712 0.00008 -0.00622 0.00279 -0.00344 -2.16056 D34 3.12466 0.00004 -0.00561 0.00197 -0.00361 3.12105 D35 -1.02355 0.00012 -0.00690 0.00323 -0.00373 -1.02728 D36 0.97987 0.00005 -0.00702 0.00268 -0.00435 0.97551 D37 3.12382 0.00005 -0.00587 0.00206 -0.00378 3.12004 D38 -0.01289 0.00008 -0.00502 0.00217 -0.00282 -0.01570 D39 -0.01080 0.00008 -0.00538 0.00348 -0.00189 -0.01269 D40 3.13568 0.00011 -0.00453 0.00359 -0.00093 3.13476 D41 -2.12265 -0.00015 0.00609 -0.00334 0.00282 -2.11983 D42 2.15712 -0.00008 0.00622 -0.00279 0.00344 2.16056 D43 0.01232 -0.00007 0.00480 -0.00208 0.00270 0.01502 D44 1.02355 -0.00012 0.00690 -0.00323 0.00373 1.02728 D45 -0.97987 -0.00005 0.00702 -0.00268 0.00435 -0.97551 D46 -3.12466 -0.00004 0.00561 -0.00197 0.00361 -3.12105 D47 0.83158 0.00015 0.00496 0.00433 0.00934 0.84093 D48 2.85430 0.00012 0.00492 0.00495 0.00995 2.86425 D49 -1.37699 0.00006 0.00561 0.00331 0.00902 -1.36797 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.12452 -0.00021 0.00077 -0.00166 -0.00088 -2.12540 D52 2.13605 -0.00005 0.00086 0.00014 0.00100 2.13705 D53 2.12452 0.00021 -0.00077 0.00166 0.00088 2.12540 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02262 0.00016 0.00009 0.00180 0.00189 -2.02073 D56 -2.13605 0.00005 -0.00086 -0.00014 -0.00100 -2.13705 D57 2.02262 -0.00016 -0.00009 -0.00180 -0.00189 2.02073 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.83158 -0.00015 -0.00496 -0.00433 -0.00934 -0.84093 D60 1.37699 -0.00006 -0.00561 -0.00331 -0.00902 1.36797 D61 -2.85430 -0.00012 -0.00492 -0.00495 -0.00995 -2.86425 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.122709 0.001800 NO RMS Displacement 0.038926 0.001200 NO Predicted change in Energy=-2.341159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353215 -0.647068 -0.000026 2 8 0 -0.644695 -1.427854 -1.136641 3 6 0 -0.353215 -0.647068 -2.273256 4 6 0 0.144032 0.686629 -1.811222 5 6 0 0.144032 0.686629 -0.462060 6 1 0 0.429930 1.471646 -2.512381 7 1 0 0.429930 1.471646 0.239099 8 8 0 -0.545393 -1.160291 -3.359507 9 8 0 -0.545393 -1.160291 1.086225 10 6 0 -3.254558 3.560235 -1.860729 11 6 0 -2.206764 4.043945 -2.545590 12 1 0 -4.144533 3.158509 -2.367946 13 1 0 -2.202753 4.068114 -3.646629 14 6 0 -3.254558 3.560235 -0.412553 15 6 0 -2.206764 4.043945 0.272308 16 1 0 -4.144533 3.158509 0.094664 17 1 0 -2.202753 4.068114 1.373347 18 6 0 -0.988532 4.584931 -0.375789 19 1 0 -0.107971 3.984732 -0.011396 20 1 0 -0.831478 5.635904 -0.007122 21 6 0 -0.988532 4.584931 -1.897493 22 1 0 -0.107971 3.984732 -2.261886 23 1 0 -0.831478 5.635904 -2.266160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409425 0.000000 3 C 2.273230 1.409425 0.000000 4 C 2.303570 2.355459 1.496489 0.000000 5 C 1.496489 2.355459 2.303570 1.349163 0.000000 6 H 3.378490 3.384462 2.271442 1.090694 2.214002 7 H 2.271442 3.384462 3.378490 2.214002 1.090694 8 O 3.403886 2.241112 1.216664 2.506712 3.504515 9 O 1.216664 2.241112 3.403886 3.504515 2.506712 10 C 5.438879 5.675978 5.127316 4.450896 4.665223 11 C 5.649880 5.862234 5.051279 4.163786 4.597708 12 H 5.870567 5.899127 5.372660 4.981157 5.304185 13 H 6.241110 6.239652 5.247846 4.506724 5.204164 14 C 5.127316 5.675978 5.438879 4.665223 4.450896 15 C 5.051279 5.862234 5.649880 4.597708 4.163786 16 H 5.372660 5.899127 5.870567 5.304185 4.981157 17 H 5.247846 6.239652 6.241110 5.204164 4.506724 18 C 5.283809 6.070478 5.601591 4.305802 4.060407 19 H 4.638303 5.554308 5.160400 3.765683 3.338277 20 H 6.301153 7.155933 6.696256 5.357399 5.064969 21 C 5.601591 6.070478 5.283809 4.060407 4.305802 22 H 5.160400 5.554308 4.638303 3.338277 3.765683 23 H 6.696256 7.155933 6.301153 5.064969 5.357399 6 7 8 9 10 6 H 0.000000 7 H 2.751479 0.000000 8 O 2.931889 4.563805 0.000000 9 O 4.563805 2.931889 4.445732 0.000000 10 C 4.285126 4.727254 5.645288 6.189304 0.000000 11 C 3.683746 4.617723 5.523286 6.560054 1.341969 12 H 4.877713 5.528824 5.708680 6.598268 1.100322 13 H 3.867711 5.363912 5.492313 7.244513 2.133934 14 C 4.727254 4.285126 6.189304 5.645288 1.448176 15 C 4.617723 3.683746 6.560054 5.523286 2.425221 16 H 5.528824 4.877713 6.598268 5.708680 2.185635 17 H 5.363912 3.867711 7.244513 5.492313 3.438530 18 C 4.033559 3.476012 6.488954 5.944866 2.896536 19 H 3.586065 2.582187 6.154060 5.278956 3.674403 20 H 5.020808 4.358075 7.583442 6.889523 3.689929 21 C 3.476012 4.033559 5.944866 6.488954 2.487212 22 H 2.582187 3.586065 5.278956 6.154060 3.200333 23 H 4.358075 5.020808 6.889523 7.583442 3.216223 11 12 13 14 15 11 C 0.000000 12 H 2.137874 0.000000 13 H 1.101312 2.496583 0.000000 14 C 2.425221 2.185635 3.438530 0.000000 15 C 2.817898 3.392623 3.919014 1.341969 0.000000 16 H 3.392623 2.462609 4.312211 1.100322 2.137874 17 H 3.919014 4.312211 5.019977 2.133934 1.101312 18 C 2.546525 3.995461 3.527014 2.487212 1.482155 19 H 3.290984 4.746557 4.196425 3.200333 2.118708 20 H 3.296902 4.763120 4.193372 3.216223 2.122222 21 C 1.482155 3.495189 2.191097 2.896536 2.546525 22 H 2.118708 4.121617 2.512484 3.674403 3.290984 23 H 2.122222 4.138138 2.498811 3.689929 3.296902 16 17 18 19 20 16 H 0.000000 17 H 2.496583 0.000000 18 C 3.495189 2.191097 0.000000 19 H 4.121617 2.512484 1.126236 0.000000 20 H 4.138138 2.498811 1.124779 1.802734 0.000000 21 C 3.995461 3.527014 1.521704 2.166331 2.168574 22 H 4.746557 4.196425 2.166331 2.250490 2.886830 23 H 4.763120 4.193372 2.168574 2.886830 2.259037 21 22 23 21 C 0.000000 22 H 1.126236 0.000000 23 H 1.124779 1.802734 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034110 -2.411880 1.136615 2 8 0 -0.488007 -3.061479 0.000000 3 6 0 0.034110 -2.411880 -1.136615 4 6 0 0.925354 -1.302065 -0.674581 5 6 0 0.925354 -1.302065 0.674581 6 1 0 1.443503 -0.646694 -1.375740 7 1 0 1.443503 -0.646694 1.375740 8 8 0 -0.309640 -2.838688 -2.222866 9 8 0 -0.309640 -2.838688 2.222866 10 6 0 -1.397785 2.494124 -0.724088 11 6 0 -0.251057 2.623985 -1.408949 12 1 0 -2.368923 2.392487 -1.231305 13 1 0 -0.239653 2.645668 -2.509988 14 6 0 -1.397785 2.494124 0.724088 15 6 0 -0.251057 2.623985 1.408949 16 1 0 -2.368923 2.392487 1.231305 17 1 0 -0.239653 2.645668 2.509988 18 6 0 1.075472 2.754648 0.760852 19 1 0 1.722756 1.908097 1.125245 20 1 0 1.554901 3.702994 1.129519 21 6 0 1.075472 2.754648 -0.760852 22 1 0 1.722756 1.908097 -1.125245 23 1 0 1.554901 3.702994 -1.129519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1786097 0.3967123 0.3502915 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 420.3553913444 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002778 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=1.20D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.942659029424E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226467 -0.000114956 0.000239075 2 8 0.000139571 -0.000053444 0.000000000 3 6 -0.000226467 -0.000114956 -0.000239075 4 6 0.000268271 0.000287698 0.000571187 5 6 0.000268271 0.000287698 -0.000571187 6 1 -0.000191906 -0.000185293 -0.000257400 7 1 -0.000191906 -0.000185293 0.000257400 8 8 0.000064136 -0.000029445 -0.000074562 9 8 0.000064136 -0.000029445 0.000074562 10 6 -0.000012669 0.000023798 0.000046374 11 6 0.000103572 0.000228130 -0.000054082 12 1 -0.000049173 0.000104967 -0.000010533 13 1 0.000076199 -0.000271441 0.000018576 14 6 -0.000012669 0.000023798 -0.000046374 15 6 0.000103572 0.000228130 0.000054082 16 1 -0.000049173 0.000104967 0.000010533 17 1 0.000076199 -0.000271441 -0.000018576 18 6 -0.000148686 -0.000500619 -0.000019687 19 1 0.000043480 0.000281240 0.000142563 20 1 0.000003457 0.000202642 0.000010651 21 6 -0.000148686 -0.000500619 0.000019687 22 1 0.000043480 0.000281240 -0.000142563 23 1 0.000003457 0.000202642 -0.000010651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571187 RMS 0.000197032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239535 RMS 0.000086392 Search for a local minimum. Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.20D-05 DEPred=-2.34D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 1.4270D+00 2.6674D-01 Trust test= 1.37D+00 RLast= 8.89D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00187 0.00331 0.00604 0.00788 0.00991 Eigenvalues --- 0.01134 0.01378 0.01530 0.01530 0.01623 Eigenvalues --- 0.01675 0.01886 0.02093 0.02108 0.02234 Eigenvalues --- 0.02415 0.02630 0.03668 0.04557 0.04580 Eigenvalues --- 0.04891 0.05644 0.07332 0.07793 0.08045 Eigenvalues --- 0.09629 0.10723 0.15457 0.15883 0.15999 Eigenvalues --- 0.16000 0.16017 0.16032 0.18565 0.21173 Eigenvalues --- 0.21999 0.22540 0.24883 0.25000 0.25427 Eigenvalues --- 0.28963 0.29002 0.30875 0.30950 0.31211 Eigenvalues --- 0.32862 0.32890 0.33479 0.33491 0.33550 Eigenvalues --- 0.33574 0.33743 0.33874 0.34373 0.36564 Eigenvalues --- 0.38880 0.42921 0.43831 0.53581 0.54823 Eigenvalues --- 0.69937 0.96567 1.03100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.87943308D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08011 -0.94397 -0.22982 0.09369 Iteration 1 RMS(Cart)= 0.05755869 RMS(Int)= 0.00041343 Iteration 2 RMS(Cart)= 0.00070437 RMS(Int)= 0.00011575 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011575 ClnCor: largest displacement from symmetrization is 2.62D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66343 0.00011 0.00002 0.00020 0.00027 2.66370 R2 2.82795 0.00024 0.00006 0.00045 0.00048 2.82844 R3 2.29916 0.00007 -0.00010 0.00018 0.00007 2.29923 R4 2.66343 0.00011 0.00002 0.00020 0.00027 2.66370 R5 2.82795 0.00024 0.00006 0.00045 0.00048 2.82844 R6 2.29916 0.00007 -0.00010 0.00018 0.00007 2.29923 R7 2.54955 -0.00015 -0.00039 0.00028 -0.00019 2.54936 R8 2.06111 0.00002 0.00006 0.00002 0.00007 2.06118 R9 2.06111 0.00002 0.00006 0.00002 0.00007 2.06118 R10 4.87963 0.00007 0.04700 0.01048 0.05748 4.93710 R11 4.87963 0.00007 0.04700 0.01048 0.05748 4.93710 R12 2.53595 0.00001 0.00036 -0.00043 -0.00007 2.53588 R13 2.07931 0.00001 -0.00001 -0.00005 -0.00006 2.07925 R14 2.73666 -0.00002 -0.00028 0.00017 -0.00012 2.73654 R15 2.08118 -0.00002 0.00001 -0.00015 -0.00015 2.08103 R16 2.80087 -0.00012 -0.00003 -0.00090 -0.00093 2.79993 R17 2.53595 0.00001 0.00036 -0.00043 -0.00007 2.53588 R18 2.07931 0.00001 -0.00001 -0.00005 -0.00006 2.07925 R19 2.08118 -0.00002 0.00001 -0.00015 -0.00015 2.08103 R20 2.80087 -0.00012 -0.00003 -0.00090 -0.00093 2.79993 R21 2.12828 -0.00004 -0.00070 0.00009 -0.00060 2.12768 R22 2.12552 0.00019 0.00109 -0.00015 0.00095 2.12647 R23 2.87560 0.00017 -0.00039 0.00086 0.00049 2.87609 R24 2.12828 -0.00004 -0.00070 0.00009 -0.00060 2.12768 R25 2.12552 0.00019 0.00109 -0.00015 0.00095 2.12647 A1 1.88962 -0.00008 0.00033 -0.00054 -0.00027 1.88935 A2 2.04165 0.00007 -0.00057 0.00069 0.00015 2.04180 A3 2.35192 0.00001 0.00024 -0.00015 0.00012 2.35203 A4 1.87621 0.00006 -0.00051 0.00074 0.00026 1.87647 A5 1.88962 -0.00008 0.00033 -0.00054 -0.00027 1.88935 A6 2.04165 0.00007 -0.00057 0.00069 0.00015 2.04180 A7 2.35192 0.00001 0.00024 -0.00015 0.00012 2.35203 A8 1.88467 0.00005 -0.00008 0.00017 0.00014 1.88481 A9 2.12947 -0.00019 -0.00067 -0.00213 -0.00250 2.12698 A10 2.26902 0.00014 0.00074 0.00197 0.00238 2.27139 A11 1.88467 0.00005 -0.00008 0.00017 0.00014 1.88481 A12 2.12947 -0.00019 -0.00067 -0.00213 -0.00250 2.12698 A13 2.26902 0.00014 0.00074 0.00197 0.00238 2.27139 A14 2.19385 -0.00008 0.01339 0.00377 0.01654 2.21039 A15 2.19385 -0.00008 0.01339 0.00377 0.01654 2.21039 A16 2.12689 -0.00002 0.00014 -0.00033 -0.00019 2.12670 A17 2.10638 0.00002 0.00003 0.00019 0.00022 2.10660 A18 2.04989 0.00000 -0.00018 0.00016 -0.00002 2.04986 A19 2.11878 -0.00003 0.00003 -0.00008 -0.00006 2.11873 A20 2.15336 -0.00002 -0.00020 -0.00023 -0.00042 2.15293 A21 2.01103 0.00005 0.00017 0.00032 0.00048 2.01152 A22 2.10638 0.00002 0.00003 0.00019 0.00022 2.10660 A23 2.04989 0.00000 -0.00018 0.00016 -0.00002 2.04986 A24 2.12689 -0.00002 0.00014 -0.00033 -0.00019 2.12670 A25 2.11878 -0.00003 0.00003 -0.00008 -0.00006 2.11873 A26 2.15336 -0.00002 -0.00020 -0.00023 -0.00042 2.15293 A27 2.01103 0.00005 0.00017 0.00032 0.00048 2.01152 A28 1.88246 0.00006 0.00139 -0.00025 0.00123 1.88369 A29 1.88861 -0.00005 0.00092 -0.00114 -0.00027 1.88835 A30 2.02335 0.00000 0.00013 0.00009 0.00022 2.02357 A31 1.85744 -0.00007 -0.00173 -0.00002 -0.00170 1.85574 A32 1.90027 0.00003 -0.00108 0.00145 0.00019 1.90047 A33 1.90474 0.00002 0.00022 -0.00015 0.00015 1.90489 A34 2.36445 0.00008 0.01976 0.00345 0.02298 2.38743 A35 2.02335 0.00000 0.00013 0.00009 0.00022 2.02357 A36 1.88246 0.00006 0.00139 -0.00025 0.00123 1.88369 A37 1.88861 -0.00005 0.00092 -0.00114 -0.00027 1.88835 A38 1.90027 0.00003 -0.00108 0.00145 0.00019 1.90047 A39 1.90474 0.00002 0.00022 -0.00015 0.00015 1.90489 A40 1.85744 -0.00007 -0.00173 -0.00002 -0.00170 1.85574 A41 2.36445 0.00008 0.01976 0.00345 0.02298 2.38743 D1 0.00042 -0.00007 -0.00331 0.00097 -0.00235 -0.00193 D2 3.14109 0.00001 -0.00135 0.00123 -0.00014 3.14095 D3 -0.00026 0.00004 0.00206 -0.00060 0.00146 0.00120 D4 3.13446 0.00004 0.00231 0.00126 0.00352 3.13798 D5 -3.14069 -0.00005 -0.00040 -0.00093 -0.00132 3.14117 D6 -0.00597 -0.00006 -0.00015 0.00093 0.00074 -0.00523 D7 -0.00042 0.00007 0.00331 -0.00097 0.00235 0.00193 D8 -3.14109 -0.00001 0.00135 -0.00123 0.00014 -3.14095 D9 0.00026 -0.00004 -0.00206 0.00060 -0.00146 -0.00120 D10 -3.13446 -0.00004 -0.00231 -0.00126 -0.00352 -3.13798 D11 3.14069 0.00005 0.00040 0.00093 0.00132 -3.14117 D12 0.00597 0.00006 0.00015 -0.00093 -0.00074 0.00523 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13399 0.00001 -0.00026 -0.00204 -0.00226 -3.13625 D15 3.13399 -0.00001 0.00026 0.00204 0.00226 3.13625 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.42399 0.00013 0.02913 0.01387 0.04310 2.46709 D18 -0.70907 0.00014 0.02883 0.01157 0.04055 -0.66852 D19 -2.42399 -0.00013 -0.02913 -0.01387 -0.04310 -2.46709 D20 0.70907 -0.00014 -0.02883 -0.01157 -0.04055 0.66852 D21 -0.67282 -0.00011 -0.01544 -0.00542 -0.02088 -0.69370 D22 0.67282 0.00011 0.01544 0.00542 0.02088 0.69370 D23 0.01269 -0.00010 0.00194 -0.00327 -0.00134 0.01135 D24 -3.13476 -0.00009 0.00105 -0.00135 -0.00031 -3.13507 D25 -3.12004 -0.00008 0.00400 -0.00618 -0.00223 -3.12227 D26 0.01570 -0.00008 0.00312 -0.00426 -0.00120 0.01450 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13311 -0.00001 -0.00197 0.00279 0.00085 3.13395 D29 -3.13311 0.00001 0.00197 -0.00279 -0.00085 -3.13395 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.01502 0.00008 -0.00298 0.00408 0.00115 -0.01387 D32 2.11983 0.00016 -0.00323 0.00584 0.00251 2.12234 D33 -2.16056 0.00009 -0.00408 0.00511 0.00101 -2.15955 D34 3.12105 0.00008 -0.00382 0.00588 0.00212 3.12317 D35 -1.02728 0.00016 -0.00407 0.00764 0.00347 -1.02381 D36 0.97551 0.00009 -0.00491 0.00691 0.00198 0.97749 D37 3.12004 0.00008 -0.00400 0.00618 0.00223 3.12227 D38 -0.01570 0.00008 -0.00312 0.00426 0.00120 -0.01450 D39 -0.01269 0.00010 -0.00194 0.00327 0.00134 -0.01135 D40 3.13476 0.00009 -0.00105 0.00135 0.00031 3.13507 D41 -2.11983 -0.00016 0.00323 -0.00584 -0.00251 -2.12234 D42 2.16056 -0.00009 0.00408 -0.00511 -0.00101 2.15955 D43 0.01502 -0.00008 0.00298 -0.00408 -0.00115 0.01387 D44 1.02728 -0.00016 0.00407 -0.00764 -0.00347 1.02381 D45 -0.97551 -0.00009 0.00491 -0.00691 -0.00198 -0.97749 D46 -3.12105 -0.00008 0.00382 -0.00588 -0.00212 -3.12317 D47 0.84093 0.00012 0.01039 0.00478 0.01529 0.85621 D48 2.86425 0.00006 0.01126 0.00333 0.01472 2.87897 D49 -1.36797 0.00006 0.01002 0.00388 0.01407 -1.35390 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.12540 -0.00011 -0.00106 -0.00087 -0.00192 -2.12732 D52 2.13705 -0.00005 0.00148 -0.00156 -0.00008 2.13698 D53 2.12540 0.00011 0.00106 0.00087 0.00192 2.12732 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02073 0.00006 0.00254 -0.00069 0.00184 -2.01889 D56 -2.13705 0.00005 -0.00148 0.00156 0.00008 -2.13698 D57 2.02073 -0.00006 -0.00254 0.00069 -0.00184 2.01889 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.84093 -0.00012 -0.01039 -0.00478 -0.01529 -0.85621 D60 1.36797 -0.00006 -0.01002 -0.00388 -0.01407 1.35390 D61 -2.86425 -0.00006 -0.01126 -0.00333 -0.01472 -2.87897 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.189595 0.001800 NO RMS Displacement 0.057194 0.001200 NO Predicted change in Energy=-2.520227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295263 -0.714578 0.000197 2 8 0 -0.554451 -1.506602 -1.136641 3 6 0 -0.295263 -0.714578 -2.273479 4 6 0 0.150095 0.637521 -1.811172 5 6 0 0.150095 0.637521 -0.462110 6 1 0 0.406715 1.430868 -2.514336 7 1 0 0.406715 1.430868 0.241054 8 8 0 -0.466366 -1.235202 -3.359776 9 8 0 -0.466366 -1.235202 1.086494 10 6 0 -3.293992 3.635708 -1.860698 11 6 0 -2.232964 4.089184 -2.545793 12 1 0 -4.194757 3.258838 -2.367876 13 1 0 -2.227739 4.111172 -3.646795 14 6 0 -3.293992 3.635708 -0.412584 15 6 0 -2.232964 4.089184 0.272511 16 1 0 -4.194757 3.258838 0.094594 17 1 0 -2.227739 4.111172 1.373513 18 6 0 -1.000863 4.596256 -0.375659 19 1 0 -0.136237 3.973953 -0.011165 20 1 0 -0.814985 5.642941 -0.006669 21 6 0 -1.000863 4.596256 -1.897623 22 1 0 -0.136237 3.973953 -2.262117 23 1 0 -0.814985 5.642941 -2.266613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409567 0.000000 3 C 2.273676 1.409567 0.000000 4 C 2.303817 2.355556 1.496745 0.000000 5 C 1.496745 2.355556 2.303817 1.349062 0.000000 6 H 3.379141 3.383876 2.270182 1.090731 2.215149 7 H 2.270182 3.383876 3.379141 2.215149 1.090731 8 O 3.404371 2.241371 1.216703 2.507048 3.504794 9 O 1.216703 2.241371 3.404371 3.504794 2.507048 10 C 5.601811 5.871345 5.299788 4.566542 4.775657 11 C 5.771731 6.009653 5.187000 4.258240 4.683447 12 H 6.049947 6.121861 5.568034 5.104797 5.420423 13 H 6.350030 6.376532 5.376647 4.592370 5.278500 14 C 5.299788 5.871345 5.601811 4.775657 4.566542 15 C 5.187000 6.009653 5.771731 4.683447 4.258240 16 H 5.568034 6.121861 6.049947 5.420423 5.104797 17 H 5.376647 6.376532 6.350030 5.278500 4.592370 18 C 5.370670 6.166300 5.683709 4.365430 4.123561 19 H 4.691241 5.610533 5.208232 3.801813 3.378922 20 H 6.378731 7.242975 6.769534 5.407572 5.117913 21 C 5.683709 6.166300 5.370670 4.123561 4.365430 22 H 5.208232 5.610533 4.691241 3.378922 3.801813 23 H 6.769534 7.242975 6.378731 5.117913 5.407572 6 7 8 9 10 6 H 0.000000 7 H 2.755391 0.000000 8 O 2.930012 4.564666 0.000000 9 O 4.564666 2.930012 4.446269 0.000000 10 C 4.357039 4.793111 5.828247 6.356663 0.000000 11 C 3.746403 4.669161 5.668555 6.683072 1.341930 12 H 4.953430 5.596565 5.922935 6.784539 1.100290 13 H 3.925155 5.407379 5.636358 7.354602 2.133800 14 C 4.793111 4.357039 6.356663 5.828247 1.448114 15 C 4.669161 3.746403 6.683072 5.668555 2.425283 16 H 5.596565 4.953430 6.784539 5.922935 2.185538 17 H 5.407379 3.925155 7.354602 5.636358 3.438471 18 C 4.071227 3.518706 6.572407 6.035683 2.895934 19 H 3.609424 2.612602 6.201409 5.333773 3.675132 20 H 5.051980 4.392661 7.659877 6.973191 3.689429 21 C 3.518706 4.071227 6.035683 6.572407 2.486454 22 H 2.612602 3.609424 5.333773 6.201409 3.201088 23 H 4.392661 5.051980 6.973191 7.659877 3.215467 11 12 13 14 15 11 C 0.000000 12 H 2.137700 0.000000 13 H 1.101234 2.496250 0.000000 14 C 2.425283 2.185538 3.438471 0.000000 15 C 2.818303 3.392602 3.919371 1.341930 0.000000 16 H 3.392602 2.462471 4.312033 1.100290 2.137700 17 H 3.919371 4.312033 5.020308 2.133800 1.101234 18 C 2.546502 3.994818 3.527160 2.486454 1.481661 19 H 3.291485 4.747321 4.196548 3.201088 2.118965 20 H 3.297268 4.762574 4.194367 3.215467 2.121972 21 C 1.481661 3.494393 2.190921 2.895934 2.546502 22 H 2.118965 4.122397 2.512080 3.675132 3.291485 23 H 2.121972 4.137277 2.499418 3.689429 3.297268 16 17 18 19 20 16 H 0.000000 17 H 2.496250 0.000000 18 C 3.494393 2.190921 0.000000 19 H 4.122397 2.512080 1.125919 0.000000 20 H 4.137277 2.499418 1.125280 1.801733 0.000000 21 C 3.994818 3.527160 1.521963 2.166462 2.169288 22 H 4.747321 4.196548 2.166462 2.250951 2.886740 23 H 4.762574 4.194367 2.169288 2.886740 2.259945 21 22 23 21 C 0.000000 22 H 1.125919 0.000000 23 H 1.125280 1.801733 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022829 -2.474778 1.136838 2 8 0 -0.481268 -3.138379 0.000000 3 6 0 0.022829 -2.474778 -1.136838 4 6 0 0.886123 -1.342860 -0.674531 5 6 0 0.886123 -1.342860 0.674531 6 1 0 1.388227 -0.677168 -1.377695 7 1 0 1.388227 -0.677168 1.377695 8 8 0 -0.309220 -2.910747 -2.223135 9 8 0 -0.309220 -2.910747 2.223135 10 6 0 -1.387224 2.617285 -0.724057 11 6 0 -0.236219 2.698587 -1.409152 12 1 0 -2.361720 2.555929 -1.231235 13 1 0 -0.224087 2.717655 -2.510154 14 6 0 -1.387224 2.617285 0.724057 15 6 0 -0.236219 2.698587 1.409152 16 1 0 -2.361720 2.555929 1.231235 17 1 0 -0.224087 2.717655 2.510154 18 6 0 1.093978 2.774552 0.760982 19 1 0 1.707359 1.903575 1.125476 20 1 0 1.612135 3.702783 1.129972 21 6 0 1.093978 2.774552 -0.760982 22 1 0 1.707359 1.903575 -1.125476 23 1 0 1.612135 3.702783 -1.129972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1835939 0.3792668 0.3361788 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 418.1736359543 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.003929 Ang= 0.45 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=2.18D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.943009192517E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007609 -0.000262327 -0.000006062 2 8 -0.000034844 0.000078665 0.000000000 3 6 -0.000007609 -0.000262327 0.000006062 4 6 0.000160657 0.000178662 0.000362123 5 6 0.000160657 0.000178662 -0.000362123 6 1 -0.000198210 -0.000048002 -0.000070109 7 1 -0.000198210 -0.000048002 0.000070109 8 8 0.000013977 0.000080932 0.000097071 9 8 0.000013977 0.000080932 -0.000097071 10 6 -0.000120225 -0.000033738 0.000024721 11 6 -0.000042444 0.000016954 -0.000092271 12 1 -0.000069482 0.000099484 -0.000008779 13 1 0.000064641 -0.000218630 -0.000029847 14 6 -0.000120225 -0.000033738 -0.000024721 15 6 -0.000042444 0.000016954 0.000092271 16 1 -0.000069482 0.000099484 0.000008779 17 1 0.000064641 -0.000218630 0.000029847 18 6 0.000181043 0.000057199 -0.000219730 19 1 0.000125183 0.000067012 0.000164687 20 1 -0.000090108 0.000023123 -0.000150436 21 6 0.000181043 0.000057199 0.000219730 22 1 0.000125183 0.000067012 -0.000164687 23 1 -0.000090108 0.000023123 0.000150436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362123 RMS 0.000129830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271871 RMS 0.000071060 Search for a local minimum. Step number 9 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.50D-05 DEPred=-2.52D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.4270D+00 3.9763D-01 Trust test= 1.39D+00 RLast= 1.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00133 0.00331 0.00601 0.00758 0.00991 Eigenvalues --- 0.01135 0.01241 0.01378 0.01528 0.01564 Eigenvalues --- 0.01623 0.01871 0.02093 0.02108 0.02115 Eigenvalues --- 0.02418 0.02423 0.03669 0.04546 0.04835 Eigenvalues --- 0.04895 0.05855 0.07291 0.07781 0.07959 Eigenvalues --- 0.09612 0.10803 0.15416 0.15888 0.15999 Eigenvalues --- 0.16000 0.16004 0.16029 0.18560 0.21171 Eigenvalues --- 0.21999 0.22536 0.24962 0.25000 0.25347 Eigenvalues --- 0.28976 0.29064 0.30878 0.30950 0.31212 Eigenvalues --- 0.32891 0.33377 0.33444 0.33491 0.33550 Eigenvalues --- 0.33609 0.33755 0.33884 0.34439 0.36874 Eigenvalues --- 0.39632 0.42921 0.43579 0.53582 0.55398 Eigenvalues --- 0.70397 0.96567 1.03709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.83270925D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81178 -0.48986 -0.54248 0.14789 0.07267 Iteration 1 RMS(Cart)= 0.05112790 RMS(Int)= 0.00035596 Iteration 2 RMS(Cart)= 0.00059345 RMS(Int)= 0.00011491 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011491 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66370 -0.00011 -0.00004 -0.00033 -0.00032 2.66338 R2 2.82844 0.00014 0.00042 0.00018 0.00057 2.82901 R3 2.29923 -0.00012 -0.00012 -0.00005 -0.00017 2.29906 R4 2.66370 -0.00011 -0.00004 -0.00033 -0.00032 2.66338 R5 2.82844 0.00014 0.00042 0.00018 0.00057 2.82901 R6 2.29923 -0.00012 -0.00012 -0.00005 -0.00017 2.29906 R7 2.54936 -0.00027 -0.00087 0.00012 -0.00086 2.54850 R8 2.06118 -0.00001 0.00003 0.00001 0.00001 2.06120 R9 2.06118 -0.00001 0.00003 0.00001 0.00001 2.06120 R10 4.93710 0.00000 0.04274 0.00459 0.04733 4.98443 R11 4.93710 0.00000 0.04274 0.00459 0.04733 4.98443 R12 2.53588 0.00014 -0.00002 0.00028 0.00026 2.53614 R13 2.07925 0.00003 -0.00004 0.00006 0.00002 2.07926 R14 2.73654 0.00001 -0.00040 0.00035 -0.00005 2.73649 R15 2.08103 0.00003 -0.00018 0.00020 0.00002 2.08105 R16 2.79993 0.00023 -0.00082 0.00106 0.00024 2.80017 R17 2.53588 0.00014 -0.00002 0.00028 0.00026 2.53614 R18 2.07925 0.00003 -0.00004 0.00006 0.00002 2.07926 R19 2.08103 0.00003 -0.00018 0.00020 0.00002 2.08105 R20 2.79993 0.00023 -0.00082 0.00106 0.00024 2.80017 R21 2.12768 0.00008 -0.00083 0.00039 -0.00043 2.12725 R22 2.12647 -0.00004 0.00113 -0.00053 0.00060 2.12707 R23 2.87609 -0.00012 0.00004 -0.00052 -0.00044 2.87566 R24 2.12768 0.00008 -0.00083 0.00039 -0.00043 2.12725 R25 2.12647 -0.00004 0.00113 -0.00053 0.00060 2.12707 A1 1.88935 0.00005 -0.00003 0.00040 0.00031 1.88966 A2 2.04180 0.00001 -0.00004 0.00005 0.00004 2.04184 A3 2.35203 -0.00006 0.00007 -0.00045 -0.00035 2.35168 A4 1.87647 -0.00007 -0.00009 -0.00032 -0.00039 1.87608 A5 1.88935 0.00005 -0.00003 0.00040 0.00031 1.88966 A6 2.04180 0.00001 -0.00004 0.00005 0.00004 2.04184 A7 2.35203 -0.00006 0.00007 -0.00045 -0.00035 2.35168 A8 1.88481 -0.00002 0.00007 -0.00024 -0.00012 1.88469 A9 2.12698 -0.00005 -0.00293 -0.00017 -0.00278 2.12420 A10 2.27139 0.00006 0.00285 0.00040 0.00289 2.27428 A11 1.88481 -0.00002 0.00007 -0.00024 -0.00012 1.88469 A12 2.12698 -0.00005 -0.00293 -0.00017 -0.00278 2.12420 A13 2.27139 0.00006 0.00285 0.00040 0.00289 2.27428 A14 2.21039 0.00000 0.01220 0.00338 0.01494 2.22533 A15 2.21039 0.00000 0.01220 0.00338 0.01494 2.22533 A16 2.12670 0.00002 -0.00010 0.00008 -0.00002 2.12668 A17 2.10660 -0.00003 0.00018 -0.00018 0.00000 2.10660 A18 2.04986 0.00001 -0.00008 0.00012 0.00003 2.04990 A19 2.11873 -0.00005 -0.00020 -0.00011 -0.00031 2.11841 A20 2.15293 0.00004 -0.00038 0.00034 -0.00002 2.15291 A21 2.01152 0.00001 0.00058 -0.00024 0.00034 2.01185 A22 2.10660 -0.00003 0.00018 -0.00018 0.00000 2.10660 A23 2.04986 0.00001 -0.00008 0.00012 0.00003 2.04990 A24 2.12670 0.00002 -0.00010 0.00008 -0.00002 2.12668 A25 2.11873 -0.00005 -0.00020 -0.00011 -0.00031 2.11841 A26 2.15293 0.00004 -0.00038 0.00034 -0.00002 2.15291 A27 2.01152 0.00001 0.00058 -0.00024 0.00034 2.01185 A28 1.88369 0.00000 0.00130 -0.00006 0.00132 1.88500 A29 1.88835 0.00000 -0.00008 -0.00038 -0.00050 1.88785 A30 2.02357 -0.00001 0.00021 -0.00011 0.00009 2.02366 A31 1.85574 0.00001 -0.00165 0.00103 -0.00058 1.85516 A32 1.90047 0.00004 0.00059 0.00021 0.00066 1.90112 A33 1.90489 -0.00004 -0.00054 -0.00056 -0.00103 1.90385 A34 2.38743 -0.00007 0.01654 0.00160 0.01793 2.40535 A35 2.02357 -0.00001 0.00021 -0.00011 0.00009 2.02366 A36 1.88369 0.00000 0.00130 -0.00006 0.00132 1.88500 A37 1.88835 0.00000 -0.00008 -0.00038 -0.00050 1.88785 A38 1.90047 0.00004 0.00059 0.00021 0.00066 1.90112 A39 1.90489 -0.00004 -0.00054 -0.00056 -0.00103 1.90385 A40 1.85574 0.00001 -0.00165 0.00103 -0.00058 1.85516 A41 2.38743 -0.00007 0.01654 0.00160 0.01793 2.40535 D1 -0.00193 0.00002 -0.00304 0.00217 -0.00088 -0.00281 D2 3.14095 0.00000 -0.00019 -0.00002 -0.00023 3.14073 D3 0.00120 -0.00001 0.00189 -0.00135 0.00055 0.00175 D4 3.13798 -0.00003 0.00293 -0.00212 0.00077 3.13875 D5 3.14117 0.00002 -0.00169 0.00140 -0.00027 3.14090 D6 -0.00523 0.00000 -0.00065 0.00063 -0.00005 -0.00528 D7 0.00193 -0.00002 0.00304 -0.00217 0.00088 0.00281 D8 -3.14095 0.00000 0.00019 0.00002 0.00023 -3.14073 D9 -0.00120 0.00001 -0.00189 0.00135 -0.00055 -0.00175 D10 -3.13798 0.00003 -0.00293 0.00212 -0.00077 -3.13875 D11 -3.14117 -0.00002 0.00169 -0.00140 0.00027 -3.14090 D12 0.00523 0.00000 0.00065 -0.00063 0.00005 0.00528 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13625 0.00002 -0.00112 0.00086 -0.00022 -3.13647 D15 3.13625 -0.00002 0.00112 -0.00086 0.00022 3.13647 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.46709 0.00008 0.03441 0.00773 0.04223 2.50932 D18 -0.66852 0.00011 0.03314 0.00869 0.04197 -0.62655 D19 -2.46709 -0.00008 -0.03441 -0.00773 -0.04223 -2.50932 D20 0.66852 -0.00011 -0.03314 -0.00869 -0.04197 0.62655 D21 -0.69370 -0.00005 -0.01762 -0.00531 -0.02295 -0.71665 D22 0.69370 0.00005 0.01762 0.00531 0.02295 0.71665 D23 0.01135 -0.00009 -0.00398 -0.00075 -0.00474 0.00661 D24 -3.13507 -0.00010 -0.00293 -0.00175 -0.00469 -3.13976 D25 -3.12227 -0.00006 -0.00442 -0.00280 -0.00726 -3.12952 D26 0.01450 -0.00007 -0.00337 -0.00380 -0.00721 0.00729 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13395 -0.00002 0.00042 0.00196 0.00241 3.13636 D29 -3.13395 0.00002 -0.00042 -0.00196 -0.00241 -3.13636 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.01387 0.00007 0.00322 0.00363 0.00689 -0.00697 D32 2.12234 0.00011 0.00515 0.00378 0.00884 2.13118 D33 -2.15955 0.00013 0.00385 0.00475 0.00859 -2.15096 D34 3.12317 0.00006 0.00421 0.00269 0.00694 3.13011 D35 -1.02381 0.00010 0.00614 0.00283 0.00889 -1.01492 D36 0.97749 0.00012 0.00484 0.00381 0.00863 0.98612 D37 3.12227 0.00006 0.00442 0.00280 0.00726 3.12952 D38 -0.01450 0.00007 0.00337 0.00380 0.00721 -0.00729 D39 -0.01135 0.00009 0.00398 0.00075 0.00474 -0.00661 D40 3.13507 0.00010 0.00293 0.00175 0.00469 3.13976 D41 -2.12234 -0.00011 -0.00515 -0.00378 -0.00884 -2.13118 D42 2.15955 -0.00013 -0.00385 -0.00475 -0.00859 2.15096 D43 0.01387 -0.00007 -0.00322 -0.00363 -0.00689 0.00697 D44 1.02381 -0.00010 -0.00614 -0.00283 -0.00889 1.01492 D45 -0.97749 -0.00012 -0.00484 -0.00381 -0.00863 -0.98612 D46 -3.12317 -0.00006 -0.00421 -0.00269 -0.00694 -3.13011 D47 0.85621 0.00005 0.01211 0.00114 0.01335 0.86957 D48 2.87897 0.00005 0.01182 0.00118 0.01312 2.89209 D49 -1.35390 0.00003 0.01060 0.00118 0.01193 -1.34197 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.12732 -0.00002 -0.00232 0.00000 -0.00231 -2.12963 D52 2.13698 -0.00004 -0.00039 -0.00103 -0.00142 2.13556 D53 2.12732 0.00002 0.00232 0.00000 0.00231 2.12963 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01889 -0.00001 0.00194 -0.00103 0.00089 -2.01800 D56 -2.13698 0.00004 0.00039 0.00103 0.00142 -2.13556 D57 2.01889 0.00001 -0.00194 0.00103 -0.00089 2.01800 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.85621 -0.00005 -0.01211 -0.00114 -0.01335 -0.86957 D60 1.35390 -0.00003 -0.01060 -0.00118 -0.01193 1.34197 D61 -2.87897 -0.00005 -0.01182 -0.00118 -0.01312 -2.89209 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.179526 0.001800 NO RMS Displacement 0.050851 0.001200 NO Predicted change in Energy=-1.407980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242570 -0.772340 -0.000102 2 8 0 -0.472936 -1.573348 -1.136641 3 6 0 -0.242570 -0.772340 -2.273180 4 6 0 0.154819 0.594985 -1.810945 5 6 0 0.154819 0.594985 -0.462337 6 1 0 0.382863 1.394900 -2.516524 7 1 0 0.382863 1.394900 0.243242 8 8 0 -0.394859 -1.298467 -3.359524 9 8 0 -0.394859 -1.298467 1.086242 10 6 0 -3.329778 3.705266 -1.860685 11 6 0 -2.255306 4.126229 -2.545849 12 1 0 -4.240760 3.353839 -2.367901 13 1 0 -2.247297 4.141555 -3.646959 14 6 0 -3.329778 3.705266 -0.412597 15 6 0 -2.255306 4.126229 0.272567 16 1 0 -4.240760 3.353839 0.094619 17 1 0 -2.247297 4.141555 1.373677 18 6 0 -1.011435 4.603864 -0.375775 19 1 0 -0.160739 3.963406 -0.010655 20 1 0 -0.802051 5.646796 -0.007781 21 6 0 -1.011435 4.603864 -1.897507 22 1 0 -0.160739 3.963406 -2.262627 23 1 0 -0.802051 5.646796 -2.265501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409399 0.000000 3 C 2.273079 1.409399 0.000000 4 C 2.303616 2.355935 1.497049 0.000000 5 C 1.497049 2.355935 2.303616 1.348608 0.000000 6 H 3.379419 3.383336 2.268768 1.090738 2.216202 7 H 2.268768 3.383336 3.379419 2.216202 1.090738 8 O 3.403780 2.241175 1.216612 2.507070 3.504425 9 O 1.216612 2.241175 3.403780 3.504425 2.507070 10 C 5.748181 6.045623 5.454353 4.671054 4.875617 11 C 5.876046 6.135788 5.302965 4.338027 4.755987 12 H 6.214286 6.323739 5.746290 5.219444 5.528433 13 H 6.439321 6.489235 5.482021 4.660394 5.337615 14 C 5.454353 6.045623 5.748181 4.875617 4.671054 15 C 5.302965 6.135788 5.876046 4.755987 4.338027 16 H 5.746290 6.323739 6.214286 5.528433 5.219444 17 H 5.482021 6.489235 6.439321 5.337615 4.660394 18 C 5.443882 6.247147 5.752814 4.414859 4.175974 19 H 4.736465 5.658707 5.249096 3.832347 3.413189 20 H 6.443476 7.315266 6.830106 5.448651 5.161688 21 C 5.752814 6.247147 5.443882 4.175974 4.414859 22 H 5.249096 5.658707 4.736465 3.413189 3.832347 23 H 6.830106 7.315266 6.443476 5.161688 5.448651 6 7 8 9 10 6 H 0.000000 7 H 2.759766 0.000000 8 O 2.927409 4.564975 0.000000 9 O 4.564975 2.927409 4.445766 0.000000 10 C 4.421721 4.852628 5.991461 6.506571 0.000000 11 C 3.797493 4.711594 5.792293 6.788274 1.342069 12 H 5.023686 5.659806 6.117043 6.954567 1.100299 13 H 3.967334 5.440176 5.753953 7.445035 2.133749 14 C 4.852628 4.421721 6.506571 5.991461 1.448088 15 C 4.711594 3.797493 6.788274 5.792293 2.425379 16 H 5.659806 5.023686 6.954567 6.117043 2.185544 17 H 5.440176 3.967334 7.445035 5.753953 3.438489 18 C 4.101746 3.553126 6.642321 6.111887 2.896057 19 H 3.629340 2.637649 6.241557 5.380084 3.678594 20 H 5.077050 4.421047 7.722477 7.042681 3.686759 21 C 3.553126 4.101746 6.111887 6.642321 2.486673 22 H 2.637649 3.629340 5.380084 6.241557 3.204840 23 H 4.421047 5.077050 7.042681 7.722477 3.212913 11 12 13 14 15 11 C 0.000000 12 H 2.137821 0.000000 13 H 1.101246 2.496073 0.000000 14 C 2.425379 2.185544 3.438489 0.000000 15 C 2.818415 3.392740 3.919564 1.342069 0.000000 16 H 3.392740 2.462520 4.312052 1.100299 2.137821 17 H 3.919564 4.312052 5.020636 2.133749 1.101246 18 C 2.546481 3.994955 3.527283 2.486673 1.481788 19 H 3.292556 4.751290 4.196209 3.204840 2.119891 20 H 3.296340 4.759468 4.195009 3.212913 2.121949 21 C 1.481788 3.494620 2.191271 2.896057 2.546481 22 H 2.119891 4.126648 2.510346 3.678594 3.292556 23 H 2.121949 4.134350 2.502581 3.686759 3.296340 16 17 18 19 20 16 H 0.000000 17 H 2.496073 0.000000 18 C 3.494620 2.191271 0.000000 19 H 4.126648 2.510346 1.125692 0.000000 20 H 4.134350 2.502581 1.125597 1.801414 0.000000 21 C 3.994955 3.527283 1.521731 2.166582 2.168551 22 H 4.751290 4.196209 2.166582 2.251972 2.886072 23 H 4.759468 4.195009 2.168551 2.886072 2.257720 21 22 23 21 C 0.000000 22 H 1.125692 0.000000 23 H 1.125597 1.801414 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013205 -2.529658 1.136539 2 8 0 -0.474666 -3.205428 0.000000 3 6 0 0.013205 -2.529658 -1.136539 4 6 0 0.849910 -1.377522 -0.674304 5 6 0 0.849910 -1.377522 0.674304 6 1 0 1.335226 -0.701995 -1.379883 7 1 0 1.335226 -0.701995 1.379883 8 8 0 -0.308164 -2.973194 -2.222883 9 8 0 -0.308164 -2.973194 2.222883 10 6 0 -1.376374 2.728562 -0.724044 11 6 0 -0.222838 2.761029 -1.409208 12 1 0 -2.352535 2.706195 -1.231260 13 1 0 -0.210115 2.772739 -2.510318 14 6 0 -1.376374 2.728562 0.724044 15 6 0 -0.222838 2.761029 1.409208 16 1 0 -2.352535 2.706195 1.231260 17 1 0 -0.210115 2.772739 2.510318 18 6 0 1.109280 2.789490 0.760866 19 1 0 1.693011 1.898912 1.125986 20 1 0 1.659286 3.700008 1.128860 21 6 0 1.109280 2.789490 -0.760866 22 1 0 1.693011 1.898912 -1.125986 23 1 0 1.659286 3.700008 -1.128860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1889442 0.3649939 0.3245361 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.3661229315 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003382 Ang= 0.39 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=1.60D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.943227260220E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128838 -0.000186112 -0.000028118 2 8 -0.000111236 0.000092122 0.000000000 3 6 0.000128838 -0.000186112 0.000028118 4 6 0.000035479 0.000052123 -0.000244793 5 6 0.000035479 0.000052123 0.000244793 6 1 -0.000143330 0.000097004 0.000109380 7 1 -0.000143330 0.000097004 -0.000109380 8 8 -0.000034161 0.000016919 -0.000096428 9 8 -0.000034161 0.000016919 0.000096428 10 6 0.000048228 0.000019023 -0.000048926 11 6 -0.000087031 -0.000029213 0.000034448 12 1 -0.000023778 0.000056593 -0.000003160 13 1 0.000051347 -0.000090682 0.000000931 14 6 0.000048228 0.000019023 0.000048926 15 6 -0.000087031 -0.000029213 -0.000034448 16 1 -0.000023778 0.000056593 0.000003160 17 1 0.000051347 -0.000090682 -0.000000931 18 6 0.000090294 0.000178335 -0.000021782 19 1 0.000132086 -0.000054321 0.000179926 20 1 -0.000142354 -0.000105731 -0.000115635 21 6 0.000090294 0.000178335 0.000021782 22 1 0.000132086 -0.000054321 -0.000179926 23 1 -0.000142354 -0.000105731 0.000115635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244793 RMS 0.000100199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170185 RMS 0.000054539 Search for a local minimum. Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.18D-05 DEPred=-1.41D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.4270D+00 3.7799D-01 Trust test= 1.55D+00 RLast= 1.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00097 0.00331 0.00598 0.00725 0.00871 Eigenvalues --- 0.00991 0.01136 0.01377 0.01526 0.01569 Eigenvalues --- 0.01623 0.01878 0.02029 0.02092 0.02108 Eigenvalues --- 0.02362 0.02423 0.03671 0.04520 0.04801 Eigenvalues --- 0.04925 0.06071 0.07249 0.07770 0.07951 Eigenvalues --- 0.09441 0.10873 0.15892 0.15958 0.16000 Eigenvalues --- 0.16000 0.16018 0.16128 0.18560 0.21160 Eigenvalues --- 0.22000 0.22534 0.24957 0.25000 0.25457 Eigenvalues --- 0.29003 0.29081 0.30912 0.30950 0.31212 Eigenvalues --- 0.32892 0.33429 0.33491 0.33519 0.33550 Eigenvalues --- 0.33649 0.33895 0.34424 0.34658 0.36737 Eigenvalues --- 0.39286 0.42920 0.43603 0.53582 0.56107 Eigenvalues --- 0.70135 0.96567 1.04363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.27012003D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57863 -0.44524 -0.48022 0.35816 -0.01133 Iteration 1 RMS(Cart)= 0.02817258 RMS(Int)= 0.00012383 Iteration 2 RMS(Cart)= 0.00021309 RMS(Int)= 0.00003295 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003295 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66338 0.00004 0.00000 -0.00007 -0.00005 2.66333 R2 2.82901 0.00010 0.00057 -0.00003 0.00053 2.82955 R3 2.29906 0.00008 0.00000 0.00004 0.00004 2.29910 R4 2.66338 0.00004 0.00000 -0.00007 -0.00005 2.66333 R5 2.82901 0.00010 0.00057 -0.00003 0.00053 2.82955 R6 2.29906 0.00008 0.00000 0.00004 0.00004 2.29910 R7 2.54850 0.00017 -0.00024 0.00034 0.00006 2.54856 R8 2.06120 -0.00001 0.00004 -0.00003 0.00000 2.06119 R9 2.06120 -0.00001 0.00004 -0.00003 0.00000 2.06119 R10 4.98443 -0.00004 0.02153 0.00039 0.02192 5.00636 R11 4.98443 -0.00004 0.02153 0.00039 0.02192 5.00636 R12 2.53614 -0.00006 0.00013 -0.00025 -0.00012 2.53602 R13 2.07926 0.00000 0.00002 -0.00005 -0.00003 2.07924 R14 2.73649 0.00002 0.00014 -0.00026 -0.00012 2.73637 R15 2.08105 0.00000 0.00002 -0.00005 -0.00003 2.08102 R16 2.80017 0.00002 0.00014 -0.00017 -0.00003 2.80015 R17 2.53614 -0.00006 0.00013 -0.00025 -0.00012 2.53602 R18 2.07926 0.00000 0.00002 -0.00005 -0.00003 2.07924 R19 2.08105 0.00000 0.00002 -0.00005 -0.00003 2.08102 R20 2.80017 0.00002 0.00014 -0.00017 -0.00003 2.80015 R21 2.12725 0.00011 -0.00017 0.00006 -0.00010 2.12715 R22 2.12707 -0.00016 0.00026 -0.00042 -0.00015 2.12692 R23 2.87566 0.00001 0.00002 -0.00017 -0.00013 2.87553 R24 2.12725 0.00011 -0.00017 0.00006 -0.00010 2.12715 R25 2.12707 -0.00016 0.00026 -0.00042 -0.00015 2.12692 A1 1.88966 -0.00003 -0.00001 0.00006 0.00003 1.88969 A2 2.04184 0.00007 0.00025 0.00009 0.00035 2.04219 A3 2.35168 -0.00004 -0.00024 -0.00015 -0.00038 2.35130 A4 1.87608 0.00007 0.00003 0.00003 0.00007 1.87615 A5 1.88966 -0.00003 -0.00001 0.00006 0.00003 1.88969 A6 2.04184 0.00007 0.00025 0.00009 0.00035 2.04219 A7 2.35168 -0.00004 -0.00024 -0.00015 -0.00038 2.35130 A8 1.88469 -0.00001 -0.00001 -0.00007 -0.00007 1.88462 A9 2.12420 0.00007 -0.00175 0.00033 -0.00132 2.12288 A10 2.27428 -0.00006 0.00176 -0.00026 0.00139 2.27567 A11 1.88469 -0.00001 -0.00001 -0.00007 -0.00007 1.88462 A12 2.12420 0.00007 -0.00175 0.00033 -0.00132 2.12288 A13 2.27428 -0.00006 0.00176 -0.00026 0.00139 2.27567 A14 2.22533 0.00012 0.00701 0.00290 0.00973 2.23506 A15 2.22533 0.00012 0.00701 0.00290 0.00973 2.23506 A16 2.12668 0.00000 -0.00007 0.00007 0.00000 2.12669 A17 2.10660 0.00000 0.00002 -0.00005 -0.00004 2.10656 A18 2.04990 0.00000 0.00006 -0.00003 0.00004 2.04994 A19 2.11841 0.00001 -0.00019 0.00017 -0.00002 2.11839 A20 2.15291 0.00002 -0.00002 0.00014 0.00011 2.15302 A21 2.01185 -0.00002 0.00021 -0.00030 -0.00009 2.01176 A22 2.10660 0.00000 0.00002 -0.00005 -0.00004 2.10656 A23 2.04990 0.00000 0.00006 -0.00003 0.00004 2.04994 A24 2.12668 0.00000 -0.00007 0.00007 0.00000 2.12669 A25 2.11841 0.00001 -0.00019 0.00017 -0.00002 2.11839 A26 2.15291 0.00002 -0.00002 0.00014 0.00011 2.15302 A27 2.01185 -0.00002 0.00021 -0.00030 -0.00009 2.01176 A28 1.88500 -0.00004 0.00055 -0.00043 0.00013 1.88513 A29 1.88785 -0.00001 -0.00053 -0.00037 -0.00090 1.88695 A30 2.02366 -0.00002 0.00005 -0.00008 -0.00005 2.02361 A31 1.85516 0.00004 -0.00013 0.00077 0.00064 1.85579 A32 1.90112 0.00005 0.00065 0.00038 0.00102 1.90215 A33 1.90385 -0.00002 -0.00060 -0.00018 -0.00077 1.90309 A34 2.40535 -0.00015 0.00778 0.00010 0.00783 2.41319 A35 2.02366 -0.00002 0.00005 -0.00008 -0.00005 2.02361 A36 1.88500 -0.00004 0.00055 -0.00043 0.00013 1.88513 A37 1.88785 -0.00001 -0.00053 -0.00037 -0.00090 1.88695 A38 1.90112 0.00005 0.00065 0.00038 0.00102 1.90215 A39 1.90385 -0.00002 -0.00060 -0.00018 -0.00077 1.90309 A40 1.85516 0.00004 -0.00013 0.00077 0.00064 1.85579 A41 2.40535 -0.00015 0.00778 0.00010 0.00783 2.41319 D1 -0.00281 0.00006 -0.00007 0.00135 0.00127 -0.00153 D2 3.14073 0.00000 0.00006 0.00056 0.00062 3.14134 D3 0.00175 -0.00003 0.00004 -0.00084 -0.00079 0.00095 D4 3.13875 -0.00004 0.00010 -0.00029 -0.00019 3.13855 D5 3.14090 0.00004 -0.00012 0.00015 0.00003 3.14094 D6 -0.00528 0.00003 -0.00006 0.00070 0.00063 -0.00465 D7 0.00281 -0.00006 0.00007 -0.00135 -0.00127 0.00153 D8 -3.14073 0.00000 -0.00006 -0.00056 -0.00062 -3.14134 D9 -0.00175 0.00003 -0.00004 0.00084 0.00079 -0.00095 D10 -3.13875 0.00004 -0.00010 0.00029 0.00019 -3.13855 D11 -3.14090 -0.00004 0.00012 -0.00015 -0.00003 -3.14094 D12 0.00528 -0.00003 0.00006 -0.00070 -0.00063 0.00465 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13647 0.00001 -0.00005 -0.00062 -0.00066 -3.13713 D15 3.13647 -0.00001 0.00005 0.00062 0.00066 3.13713 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.50932 0.00007 0.02152 0.00676 0.02831 2.53762 D18 -0.62655 0.00008 0.02145 0.00608 0.02757 -0.59898 D19 -2.50932 -0.00007 -0.02152 -0.00676 -0.02831 -2.53762 D20 0.62655 -0.00008 -0.02145 -0.00608 -0.02757 0.59898 D21 -0.71665 0.00003 -0.01177 -0.00327 -0.01505 -0.73170 D22 0.71665 -0.00003 0.01177 0.00327 0.01505 0.73170 D23 0.00661 -0.00004 -0.00346 -0.00050 -0.00396 0.00265 D24 -3.13976 -0.00005 -0.00297 -0.00133 -0.00431 3.13912 D25 -3.12952 -0.00002 -0.00568 0.00024 -0.00544 -3.13496 D26 0.00729 -0.00003 -0.00519 -0.00059 -0.00579 0.00151 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13636 -0.00002 0.00212 -0.00071 0.00142 3.13778 D29 -3.13636 0.00002 -0.00212 0.00071 -0.00142 -3.13778 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00697 0.00003 0.00497 0.00056 0.00553 -0.00144 D32 2.13118 0.00005 0.00629 0.00067 0.00694 2.13812 D33 -2.15096 0.00007 0.00614 0.00115 0.00729 -2.14367 D34 3.13011 0.00002 0.00542 -0.00022 0.00521 3.13532 D35 -1.01492 0.00005 0.00674 -0.00012 0.00661 -1.00830 D36 0.98612 0.00007 0.00660 0.00037 0.00697 0.99309 D37 3.12952 0.00002 0.00568 -0.00024 0.00544 3.13496 D38 -0.00729 0.00003 0.00519 0.00059 0.00579 -0.00151 D39 -0.00661 0.00004 0.00346 0.00050 0.00396 -0.00265 D40 3.13976 0.00005 0.00297 0.00133 0.00431 -3.13912 D41 -2.13118 -0.00005 -0.00629 -0.00067 -0.00694 -2.13812 D42 2.15096 -0.00007 -0.00614 -0.00115 -0.00729 2.14367 D43 0.00697 -0.00003 -0.00497 -0.00056 -0.00553 0.00144 D44 1.01492 -0.00005 -0.00674 0.00012 -0.00661 1.00830 D45 -0.98612 -0.00007 -0.00660 -0.00037 -0.00697 -0.99309 D46 -3.13011 -0.00002 -0.00542 0.00022 -0.00521 -3.13532 D47 0.86957 0.00001 0.00665 0.00071 0.00738 0.87694 D48 2.89209 -0.00001 0.00623 0.00046 0.00672 2.89881 D49 -1.34197 0.00002 0.00579 0.00085 0.00668 -1.33529 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.12963 0.00002 -0.00127 0.00033 -0.00094 -2.13057 D52 2.13556 -0.00004 -0.00115 -0.00069 -0.00184 2.13372 D53 2.12963 -0.00002 0.00127 -0.00033 0.00094 2.13057 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01800 -0.00006 0.00013 -0.00102 -0.00090 -2.01890 D56 -2.13556 0.00004 0.00115 0.00069 0.00184 -2.13372 D57 2.01800 0.00006 -0.00013 0.00102 0.00090 2.01890 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.86957 -0.00001 -0.00665 -0.00071 -0.00738 -0.87694 D60 1.34197 -0.00002 -0.00579 -0.00085 -0.00668 1.33529 D61 -2.89209 0.00001 -0.00623 -0.00046 -0.00672 -2.89881 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.101470 0.001800 NO RMS Displacement 0.028073 0.001200 NO Predicted change in Energy=-4.830894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212903 -0.803624 -0.000093 2 8 0 -0.426626 -1.609177 -1.136641 3 6 0 -0.212903 -0.803624 -2.273189 4 6 0 0.154426 0.572391 -1.810961 5 6 0 0.154426 0.572391 -0.462321 6 1 0 0.365122 1.376035 -2.517694 7 1 0 0.365122 1.376035 0.244412 8 8 0 -0.353539 -1.332643 -3.359723 9 8 0 -0.353539 -1.332643 1.086441 10 6 0 -3.348391 3.743850 -1.860652 11 6 0 -2.266569 4.145460 -2.545739 12 1 0 -4.265025 3.407535 -2.367901 13 1 0 -2.256512 4.155843 -3.646875 14 6 0 -3.348391 3.743850 -0.412630 15 6 0 -2.266569 4.145460 0.272457 16 1 0 -4.265025 3.407535 0.094619 17 1 0 -2.256512 4.155843 1.373593 18 6 0 -1.016777 4.607439 -0.375809 19 1 0 -0.173919 3.957397 -0.009618 20 1 0 -0.796181 5.648266 -0.008657 21 6 0 -1.016777 4.607439 -1.897473 22 1 0 -0.173919 3.957397 -2.263664 23 1 0 -0.796181 5.648266 -2.264625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409374 0.000000 3 C 2.273096 1.409374 0.000000 4 C 2.303821 2.356177 1.497332 0.000000 5 C 1.497332 2.356177 2.303821 1.348641 0.000000 6 H 3.379843 3.383144 2.268217 1.090737 2.216934 7 H 2.268217 3.383144 3.379843 2.216934 1.090737 8 O 3.403932 2.241408 1.216633 2.507158 3.504586 9 O 1.216633 2.241408 3.403932 3.504586 2.507158 10 C 5.828593 6.141320 5.539043 4.725500 4.927800 11 C 5.932226 6.203773 5.365191 4.378121 4.792565 12 H 6.305559 6.435581 5.844872 5.280130 5.585770 13 H 6.486268 6.548680 5.537117 4.693008 5.366110 14 C 5.539043 6.141320 5.828593 4.927800 4.725500 15 C 5.365191 6.203773 5.932226 4.792565 4.378121 16 H 5.844872 6.435581 6.305559 5.585770 5.280130 17 H 5.537117 6.548680 6.486268 5.366110 4.693008 18 C 5.483336 6.290744 5.790153 4.439931 4.202477 19 H 4.761190 5.685138 5.271869 3.848495 3.430892 20 H 6.478208 7.353870 6.862595 5.469594 5.184011 21 C 5.790153 6.290744 5.483336 4.202477 4.439931 22 H 5.271869 5.685138 4.761190 3.430892 3.848495 23 H 6.862595 7.353870 6.478208 5.184011 5.469594 6 7 8 9 10 6 H 0.000000 7 H 2.762105 0.000000 8 O 2.926161 4.565435 0.000000 9 O 4.565435 2.926161 4.446164 0.000000 10 C 4.452913 4.881396 6.081705 6.589786 0.000000 11 C 3.820511 4.730799 5.859340 6.845585 1.342004 12 H 5.058428 5.691171 6.225168 7.049928 1.100285 13 H 3.984388 5.453660 5.816118 7.493267 2.133666 14 C 4.881396 4.452913 6.589786 6.081705 1.448023 15 C 4.730799 3.820511 6.845585 5.859340 2.425240 16 H 5.691171 5.058428 7.049928 6.225168 2.185501 17 H 5.453660 3.984388 7.493267 5.816118 3.438354 18 C 4.115736 3.568794 6.680434 6.153261 2.896027 19 H 3.639291 2.649250 6.264183 5.405379 3.680925 20 H 5.088796 4.434482 7.756201 7.080131 3.683811 21 C 3.568794 4.115736 6.153261 6.680434 2.486678 22 H 2.649250 3.639291 5.405379 6.264183 3.207070 23 H 4.434482 5.088796 7.080131 7.756201 3.209949 11 12 13 14 15 11 C 0.000000 12 H 2.137753 0.000000 13 H 1.101230 2.495969 0.000000 14 C 2.425240 2.185501 3.438354 0.000000 15 C 2.818197 3.392618 3.919359 1.342004 0.000000 16 H 3.392618 2.462520 4.311945 1.100285 2.137753 17 H 3.919359 4.311945 5.020467 2.133666 1.101230 18 C 2.546370 3.994911 3.527145 2.486678 1.481774 19 H 3.293398 4.754051 4.195976 3.207070 2.119934 20 H 3.295034 4.756027 4.194821 3.209949 2.121201 21 C 1.481774 3.494594 2.191184 2.896027 2.546370 22 H 2.119934 4.129209 2.507957 3.680925 3.293398 23 H 2.121201 4.130911 2.504099 3.683811 3.295034 16 17 18 19 20 16 H 0.000000 17 H 2.495969 0.000000 18 C 3.494594 2.191184 0.000000 19 H 4.129209 2.507957 1.125638 0.000000 20 H 4.130911 2.504099 1.125515 1.801735 0.000000 21 C 3.994911 3.527145 1.521664 2.167248 2.167858 22 H 4.754051 4.195976 2.167248 2.254047 2.886400 23 H 4.756027 4.194821 2.167858 2.886400 2.255967 21 22 23 21 C 0.000000 22 H 1.125638 0.000000 23 H 1.125515 1.801735 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008363 -2.559656 1.136548 2 8 0 -0.469686 -3.242345 0.000000 3 6 0 0.008363 -2.559656 -1.136548 4 6 0 0.827063 -1.394290 -0.674320 5 6 0 0.827063 -1.394290 0.674320 6 1 0 1.301611 -0.712351 -1.381053 7 1 0 1.301611 -0.712351 1.381053 8 8 0 -0.305842 -3.007891 -2.223082 9 8 0 -0.305842 -3.007891 2.223082 10 6 0 -1.369414 2.789413 -0.724011 11 6 0 -0.215460 2.793931 -1.409098 12 1 0 -2.345798 2.789314 -1.231260 13 1 0 -0.202443 2.800215 -2.510234 14 6 0 -1.369414 2.789413 0.724011 15 6 0 -0.215460 2.793931 1.409098 16 1 0 -2.345798 2.789314 1.231260 17 1 0 -0.202443 2.800215 2.510234 18 6 0 1.116978 2.797282 0.760832 19 1 0 1.684442 1.896755 1.127023 20 1 0 1.682497 3.698489 1.127984 21 6 0 1.116978 2.797282 -0.760832 22 1 0 1.684442 1.896755 -1.127023 23 1 0 1.682497 3.698489 -1.127984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1925662 0.3576143 0.3184191 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.4248514873 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001727 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 32 Cut=1.00D-07 Err=4.90D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.943298780647E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060994 -0.000023100 -0.000076178 2 8 -0.000033312 0.000064407 0.000000000 3 6 0.000060994 -0.000023100 0.000076178 4 6 0.000031284 -0.000150685 -0.000204440 5 6 0.000031284 -0.000150685 0.000204440 6 1 -0.000143073 0.000168935 0.000206441 7 1 -0.000143073 0.000168935 -0.000206441 8 8 -0.000009162 0.000014471 0.000004494 9 8 -0.000009162 0.000014471 -0.000004494 10 6 -0.000020743 0.000005565 -0.000066060 11 6 -0.000072417 -0.000006770 -0.000031941 12 1 -0.000008066 -0.000007581 -0.000006057 13 1 0.000018001 -0.000007690 -0.000014313 14 6 -0.000020743 0.000005565 0.000066060 15 6 -0.000072417 -0.000006770 0.000031941 16 1 -0.000008066 -0.000007581 0.000006057 17 1 0.000018001 -0.000007690 0.000014313 18 6 0.000058447 0.000056822 -0.000000944 19 1 0.000155383 -0.000030191 0.000105613 20 1 -0.000053992 -0.000051980 -0.000036198 21 6 0.000058447 0.000056822 0.000000944 22 1 0.000155383 -0.000030191 -0.000105613 23 1 -0.000053992 -0.000051980 0.000036198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206441 RMS 0.000081964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203272 RMS 0.000047297 Search for a local minimum. Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.15D-06 DEPred=-4.83D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 1.4270D+00 2.2984D-01 Trust test= 1.48D+00 RLast= 7.66D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00076 0.00333 0.00596 0.00598 0.00849 Eigenvalues --- 0.00992 0.01135 0.01377 0.01525 0.01557 Eigenvalues --- 0.01623 0.01879 0.01958 0.02092 0.02108 Eigenvalues --- 0.02409 0.02426 0.03672 0.04508 0.04750 Eigenvalues --- 0.04888 0.05760 0.07225 0.07766 0.07918 Eigenvalues --- 0.09401 0.10911 0.15897 0.16000 0.16000 Eigenvalues --- 0.16003 0.16030 0.16838 0.18560 0.21164 Eigenvalues --- 0.22000 0.22533 0.24947 0.25000 0.25454 Eigenvalues --- 0.29027 0.29173 0.30902 0.30950 0.31212 Eigenvalues --- 0.32892 0.33439 0.33491 0.33507 0.33550 Eigenvalues --- 0.33736 0.33900 0.33955 0.34589 0.36659 Eigenvalues --- 0.39306 0.42920 0.43521 0.53582 0.56633 Eigenvalues --- 0.69803 0.96567 1.04634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.12209338D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31940 -0.19043 -0.22162 0.08057 0.01208 Iteration 1 RMS(Cart)= 0.01216151 RMS(Int)= 0.00003152 Iteration 2 RMS(Cart)= 0.00005384 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 ClnCor: largest displacement from symmetrization is 6.65D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66333 -0.00003 -0.00008 -0.00009 -0.00016 2.66317 R2 2.82955 -0.00005 0.00021 -0.00019 0.00001 2.82956 R3 2.29910 -0.00001 -0.00001 -0.00001 -0.00002 2.29908 R4 2.66333 -0.00003 -0.00008 -0.00009 -0.00016 2.66317 R5 2.82955 -0.00005 0.00021 -0.00019 0.00001 2.82956 R6 2.29910 -0.00001 -0.00001 -0.00001 -0.00002 2.29908 R7 2.54856 -0.00001 -0.00006 0.00001 -0.00007 2.54850 R8 2.06119 -0.00002 -0.00001 -0.00003 -0.00004 2.06115 R9 2.06119 -0.00002 -0.00001 -0.00003 -0.00004 2.06115 R10 5.00636 -0.00006 0.00729 -0.00203 0.00526 5.01161 R11 5.00636 -0.00006 0.00729 -0.00203 0.00526 5.01161 R12 2.53602 0.00003 0.00000 0.00004 0.00004 2.53606 R13 2.07924 0.00001 0.00000 0.00003 0.00003 2.07926 R14 2.73637 0.00009 -0.00003 0.00023 0.00020 2.73656 R15 2.08102 0.00001 0.00001 0.00003 0.00004 2.08106 R16 2.80015 0.00009 0.00011 0.00016 0.00028 2.80042 R17 2.53602 0.00003 0.00000 0.00004 0.00004 2.53606 R18 2.07924 0.00001 0.00000 0.00003 0.00003 2.07926 R19 2.08102 0.00001 0.00001 0.00003 0.00004 2.08106 R20 2.80015 0.00009 0.00011 0.00016 0.00028 2.80042 R21 2.12715 0.00007 -0.00003 0.00006 0.00004 2.12719 R22 2.12692 -0.00007 -0.00007 -0.00010 -0.00017 2.12675 R23 2.87553 0.00005 -0.00014 0.00021 0.00009 2.87562 R24 2.12715 0.00007 -0.00003 0.00006 0.00004 2.12719 R25 2.12692 -0.00007 -0.00007 -0.00010 -0.00017 2.12675 A1 1.88969 0.00000 0.00007 -0.00001 0.00006 1.88975 A2 2.04219 0.00001 0.00011 0.00003 0.00015 2.04234 A3 2.35130 -0.00001 -0.00018 -0.00003 -0.00021 2.35110 A4 1.87615 0.00001 -0.00004 0.00002 -0.00003 1.87612 A5 1.88969 0.00000 0.00007 -0.00001 0.00006 1.88975 A6 2.04219 0.00001 0.00011 0.00003 0.00015 2.04234 A7 2.35130 -0.00001 -0.00018 -0.00003 -0.00021 2.35110 A8 1.88462 0.00000 -0.00005 0.00000 -0.00005 1.88458 A9 2.12288 0.00012 -0.00054 0.00026 -0.00025 2.12263 A10 2.27567 -0.00012 0.00059 -0.00026 0.00030 2.27597 A11 1.88462 0.00000 -0.00005 0.00000 -0.00005 1.88458 A12 2.12288 0.00012 -0.00054 0.00026 -0.00025 2.12263 A13 2.27567 -0.00012 0.00059 -0.00026 0.00030 2.27597 A14 2.23506 0.00020 0.00336 0.00269 0.00600 2.24106 A15 2.23506 0.00020 0.00336 0.00269 0.00600 2.24106 A16 2.12669 0.00000 0.00001 -0.00001 0.00001 2.12669 A17 2.10656 0.00000 -0.00003 0.00000 -0.00003 2.10652 A18 2.04994 0.00000 0.00002 0.00001 0.00003 2.04996 A19 2.11839 0.00001 -0.00004 0.00009 0.00005 2.11844 A20 2.15302 0.00001 0.00007 0.00001 0.00008 2.15310 A21 2.01176 -0.00002 -0.00003 -0.00010 -0.00013 2.01163 A22 2.10656 0.00000 -0.00003 0.00000 -0.00003 2.10652 A23 2.04994 0.00000 0.00002 0.00001 0.00003 2.04996 A24 2.12669 0.00000 0.00001 -0.00001 0.00001 2.12669 A25 2.11839 0.00001 -0.00004 0.00009 0.00005 2.11844 A26 2.15302 0.00001 0.00007 0.00001 0.00008 2.15310 A27 2.01176 -0.00002 -0.00003 -0.00010 -0.00013 2.01163 A28 1.88513 -0.00001 0.00008 -0.00012 -0.00004 1.88510 A29 1.88695 -0.00001 -0.00034 -0.00017 -0.00050 1.88645 A30 2.02361 0.00000 -0.00003 -0.00001 -0.00005 2.02356 A31 1.85579 0.00002 0.00030 0.00023 0.00053 1.85632 A32 1.90215 0.00001 0.00040 0.00009 0.00050 1.90265 A33 1.90309 -0.00001 -0.00039 0.00000 -0.00039 1.90270 A34 2.41319 -0.00017 0.00248 -0.00084 0.00163 2.41482 A35 2.02361 0.00000 -0.00003 -0.00001 -0.00005 2.02356 A36 1.88513 -0.00001 0.00008 -0.00012 -0.00004 1.88510 A37 1.88695 -0.00001 -0.00034 -0.00017 -0.00050 1.88645 A38 1.90215 0.00001 0.00040 0.00009 0.00050 1.90265 A39 1.90309 -0.00001 -0.00039 0.00000 -0.00039 1.90270 A40 1.85579 0.00002 0.00030 0.00023 0.00053 1.85632 A41 2.41319 -0.00017 0.00248 -0.00084 0.00163 2.41482 D1 -0.00153 0.00002 0.00054 0.00036 0.00090 -0.00063 D2 3.14134 0.00000 0.00019 0.00023 0.00041 -3.14143 D3 0.00095 -0.00001 -0.00033 -0.00022 -0.00056 0.00039 D4 3.13855 -0.00002 -0.00032 -0.00004 -0.00036 3.13819 D5 3.14094 0.00001 0.00011 -0.00005 0.00005 3.14099 D6 -0.00465 0.00000 0.00012 0.00013 0.00025 -0.00440 D7 0.00153 -0.00002 -0.00054 -0.00036 -0.00090 0.00063 D8 -3.14134 0.00000 -0.00019 -0.00023 -0.00041 3.14143 D9 -0.00095 0.00001 0.00033 0.00022 0.00056 -0.00039 D10 -3.13855 0.00002 0.00032 0.00004 0.00036 -3.13819 D11 -3.14094 -0.00001 -0.00011 0.00005 -0.00005 -3.14099 D12 0.00465 0.00000 -0.00012 -0.00013 -0.00025 0.00440 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13713 0.00001 -0.00002 -0.00020 -0.00022 -3.13735 D15 3.13713 -0.00001 0.00002 0.00020 0.00022 3.13735 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.53762 0.00004 0.01018 0.00637 0.01655 2.55418 D18 -0.59898 0.00005 0.01016 0.00614 0.01631 -0.58267 D19 -2.53762 -0.00004 -0.01018 -0.00637 -0.01655 -2.55418 D20 0.59898 -0.00005 -0.01016 -0.00614 -0.01631 0.58267 D21 -0.73170 0.00003 -0.00568 -0.00425 -0.00995 -0.74165 D22 0.73170 -0.00003 0.00568 0.00425 0.00995 0.74165 D23 0.00265 0.00000 -0.00177 -0.00005 -0.00183 0.00082 D24 3.13912 0.00000 -0.00196 0.00049 -0.00148 3.13764 D25 -3.13496 0.00000 -0.00251 -0.00042 -0.00293 -3.13789 D26 0.00151 0.00000 -0.00270 0.00012 -0.00258 -0.00107 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13778 0.00000 0.00071 0.00035 0.00105 3.13883 D29 -3.13778 0.00000 -0.00071 -0.00035 -0.00105 -3.13883 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00144 0.00000 0.00258 -0.00012 0.00246 0.00102 D32 2.13812 0.00000 0.00316 -0.00011 0.00306 2.14118 D33 -2.14367 0.00002 0.00339 0.00002 0.00340 -2.14027 D34 3.13532 0.00000 0.00240 0.00039 0.00279 3.13811 D35 -1.00830 0.00001 0.00298 0.00040 0.00339 -1.00491 D36 0.99309 0.00002 0.00321 0.00053 0.00374 0.99682 D37 3.13496 0.00000 0.00251 0.00042 0.00293 3.13789 D38 -0.00151 0.00000 0.00270 -0.00012 0.00258 0.00107 D39 -0.00265 0.00000 0.00177 0.00005 0.00183 -0.00082 D40 -3.13912 0.00000 0.00196 -0.00049 0.00148 -3.13764 D41 -2.13812 0.00000 -0.00316 0.00011 -0.00306 -2.14118 D42 2.14367 -0.00002 -0.00339 -0.00002 -0.00340 2.14027 D43 0.00144 0.00000 -0.00258 0.00012 -0.00246 -0.00102 D44 1.00830 -0.00001 -0.00298 -0.00040 -0.00339 1.00491 D45 -0.99309 -0.00002 -0.00321 -0.00053 -0.00374 -0.99682 D46 -3.13532 0.00000 -0.00240 -0.00039 -0.00279 -3.13811 D47 0.87694 0.00000 0.00255 -0.00029 0.00227 0.87921 D48 2.89881 -0.00001 0.00235 -0.00042 0.00193 2.90074 D49 -1.33529 0.00000 0.00226 -0.00025 0.00202 -1.33327 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13057 0.00000 -0.00041 0.00009 -0.00031 -2.13089 D52 2.13372 -0.00002 -0.00078 -0.00023 -0.00101 2.13271 D53 2.13057 0.00000 0.00041 -0.00009 0.00031 2.13089 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01890 -0.00002 -0.00037 -0.00033 -0.00069 -2.01959 D56 -2.13372 0.00002 0.00078 0.00023 0.00101 -2.13271 D57 2.01890 0.00002 0.00037 0.00033 0.00069 2.01959 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.87694 0.00000 -0.00255 0.00029 -0.00227 -0.87921 D60 1.33529 0.00000 -0.00226 0.00025 -0.00202 1.33327 D61 -2.89881 0.00001 -0.00235 0.00042 -0.00193 -2.90074 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.042076 0.001800 NO RMS Displacement 0.012138 0.001200 NO Predicted change in Energy=-2.116350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199889 -0.816796 -0.000172 2 8 0 -0.405038 -1.624540 -1.136641 3 6 0 -0.199889 -0.816796 -2.273110 4 6 0 0.151577 0.563385 -1.810944 5 6 0 0.151577 0.563385 -0.462338 6 1 0 0.353124 1.369138 -2.517908 7 1 0 0.353124 1.369138 0.244626 8 8 0 -0.334422 -1.347215 -3.359723 9 8 0 -0.334422 -1.347215 1.086441 10 6 0 -3.355687 3.760079 -1.860704 11 6 0 -2.270795 4.153438 -2.545764 12 1 0 -4.274512 3.429800 -2.367987 13 1 0 -2.259642 4.161185 -3.646930 14 6 0 -3.355687 3.760079 -0.412578 15 6 0 -2.270795 4.153438 0.272482 16 1 0 -4.274512 3.429800 0.094705 17 1 0 -2.259642 4.161185 1.373648 18 6 0 -1.018448 4.608919 -0.375786 19 1 0 -0.178931 3.954835 -0.009054 20 1 0 -0.793437 5.648862 -0.009077 21 6 0 -1.018448 4.608919 -1.897496 22 1 0 -0.178931 3.954835 -2.264228 23 1 0 -0.793437 5.648862 -2.264205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409290 0.000000 3 C 2.272937 1.409290 0.000000 4 C 2.303763 2.356166 1.497339 0.000000 5 C 1.497339 2.356166 2.303763 1.348606 0.000000 6 H 3.379811 3.383018 2.268051 1.090714 2.217032 7 H 2.268051 3.383018 3.379811 2.217032 1.090714 8 O 3.403825 2.241426 1.216623 2.507051 3.504487 9 O 1.216623 2.241426 3.403825 3.504487 2.507051 10 C 5.862459 6.182614 5.574668 4.745759 4.947240 11 C 5.955830 6.233113 5.391309 4.392758 4.805937 12 H 6.343712 6.483471 5.886012 5.302537 5.606969 13 H 6.505514 6.573866 5.559700 4.704145 5.375850 14 C 5.574668 6.182614 5.862459 4.947240 4.745759 15 C 5.391309 6.233113 5.955830 4.805937 4.392758 16 H 5.886012 6.483471 6.343712 5.606969 5.302537 17 H 5.559700 6.573866 6.505514 5.375850 4.704145 18 C 5.499955 6.309610 5.805882 4.449155 4.212219 19 H 4.771686 5.696666 5.281558 3.854605 3.437533 20 H 6.492851 7.370524 6.876254 5.477394 5.192357 21 C 5.805882 6.309610 5.499955 4.212219 4.449155 22 H 5.281558 5.696666 4.771686 3.437533 3.854605 23 H 6.876254 7.370524 6.492851 5.192357 5.477394 6 7 8 9 10 6 H 0.000000 7 H 2.762535 0.000000 8 O 2.925738 4.565372 0.000000 9 O 4.565372 2.925738 4.446164 0.000000 10 C 4.461367 4.889202 6.120421 6.625569 0.000000 11 C 3.825971 4.735352 5.888060 6.870199 1.342025 12 H 5.067921 5.699745 6.271182 7.090646 1.100299 13 H 3.987074 5.455848 5.842211 7.513571 2.133730 14 C 4.889202 4.461367 6.625569 6.120421 1.448126 15 C 4.735352 3.825971 6.870199 5.888060 2.425327 16 H 5.699745 5.067921 7.090646 6.271182 2.185623 17 H 5.455848 3.987074 7.513571 5.842211 3.438493 18 C 4.118990 3.572437 6.696813 6.171024 2.896239 19 H 3.641877 2.652031 6.273986 5.416274 3.682163 20 H 5.091648 4.437906 7.770625 7.096192 3.682547 21 C 3.572437 4.118990 6.171024 6.696813 2.486880 22 H 2.652031 3.641877 5.416274 6.273986 3.208200 23 H 4.437906 5.091648 7.096192 7.770625 3.208651 11 12 13 14 15 11 C 0.000000 12 H 2.137789 0.000000 13 H 1.101249 2.496061 0.000000 14 C 2.425327 2.185623 3.438493 0.000000 15 C 2.818247 3.392730 3.919436 1.342025 0.000000 16 H 3.392730 2.462692 4.312129 1.100299 2.137789 17 H 3.919436 4.312129 5.020577 2.133730 1.101249 18 C 2.546496 3.995140 3.527238 2.486880 1.481920 19 H 3.293970 4.755419 4.195959 3.208200 2.120047 20 H 3.294489 4.754637 4.194867 3.208651 2.120885 21 C 1.481920 3.494801 2.191242 2.896239 2.546496 22 H 2.120047 4.130401 2.506751 3.682163 3.293970 23 H 2.120885 4.129514 2.504968 3.682547 3.294489 16 17 18 19 20 16 H 0.000000 17 H 2.496061 0.000000 18 C 3.494801 2.191242 0.000000 19 H 4.130401 2.506751 1.125658 0.000000 20 H 4.129514 2.504968 1.125427 1.802039 0.000000 21 C 3.995140 3.527238 1.521711 2.167678 2.167542 22 H 4.755419 4.195959 2.167678 2.255174 2.886702 23 H 4.754637 4.194867 2.167542 2.886702 2.255128 21 22 23 21 C 0.000000 22 H 1.125658 0.000000 23 H 1.125427 1.802039 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006523 -2.572345 1.136469 2 8 0 -0.466007 -3.258822 0.000000 3 6 0 0.006523 -2.572345 -1.136469 4 6 0 0.814801 -1.399692 -0.674303 5 6 0 0.814801 -1.399692 0.674303 6 1 0 1.283262 -0.713833 -1.381267 7 1 0 1.283262 -0.713833 1.381267 8 8 0 -0.303601 -3.023195 -2.223082 9 8 0 -0.303601 -3.023195 2.223082 10 6 0 -1.366266 2.814890 -0.724063 11 6 0 -0.212286 2.807618 -1.409123 12 1 0 -2.342608 2.823739 -1.231346 13 1 0 -0.199138 2.811017 -2.510289 14 6 0 -1.366266 2.814890 0.724063 15 6 0 -0.212286 2.807618 1.409123 16 1 0 -2.342608 2.823739 1.231346 17 1 0 -0.199138 2.811017 2.510289 18 6 0 1.120301 2.800543 0.760855 19 1 0 1.680898 1.895919 1.127587 20 1 0 1.691982 3.697923 1.127564 21 6 0 1.120301 2.800543 -0.760855 22 1 0 1.680898 1.895919 -1.127587 23 1 0 1.691982 3.697923 -1.127564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1946190 0.3545916 0.3158757 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.0478926720 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000663 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 32 Cut=1.00D-07 Err=1.94D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.943332640115E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000616 0.000041276 -0.000009134 2 8 0.000002690 -0.000035621 0.000000000 3 6 -0.000000616 0.000041276 0.000009134 4 6 0.000062606 -0.000155209 -0.000231534 5 6 0.000062606 -0.000155209 0.000231534 6 1 -0.000142410 0.000199755 0.000213217 7 1 -0.000142410 0.000199755 -0.000213217 8 8 0.000000139 -0.000020476 -0.000014157 9 8 0.000000139 -0.000020476 0.000014157 10 6 0.000025584 0.000014378 0.000001793 11 6 -0.000023889 -0.000021516 0.000026072 12 1 0.000010100 -0.000015030 0.000006239 13 1 -0.000006878 0.000044544 0.000003500 14 6 0.000025584 0.000014378 -0.000001793 15 6 -0.000023889 -0.000021516 -0.000026072 16 1 0.000010100 -0.000015030 -0.000006239 17 1 -0.000006878 0.000044544 -0.000003500 18 6 -0.000073077 -0.000066105 -0.000007903 19 1 0.000142317 0.000011549 0.000058208 20 1 0.000004779 -0.000015355 0.000010523 21 6 -0.000073077 -0.000066105 0.000007903 22 1 0.000142317 0.000011549 -0.000058208 23 1 0.000004779 -0.000015355 -0.000010523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231534 RMS 0.000081510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216355 RMS 0.000045678 Search for a local minimum. Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.39D-06 DEPred=-2.12D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 1.4270D+00 1.2035D-01 Trust test= 1.60D+00 RLast= 4.01D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00053 0.00334 0.00343 0.00595 0.00992 Eigenvalues --- 0.01060 0.01137 0.01377 0.01524 0.01532 Eigenvalues --- 0.01623 0.01866 0.01914 0.02092 0.02108 Eigenvalues --- 0.02427 0.02460 0.03673 0.04502 0.04734 Eigenvalues --- 0.04905 0.05691 0.07211 0.07763 0.07857 Eigenvalues --- 0.09300 0.10927 0.14598 0.15900 0.16000 Eigenvalues --- 0.16000 0.16008 0.16059 0.18559 0.21171 Eigenvalues --- 0.22000 0.22534 0.25000 0.25118 0.25507 Eigenvalues --- 0.29042 0.29255 0.30937 0.30950 0.31212 Eigenvalues --- 0.32892 0.33422 0.33491 0.33519 0.33550 Eigenvalues --- 0.33757 0.33901 0.33974 0.34608 0.36700 Eigenvalues --- 0.41149 0.42920 0.43601 0.53582 0.57791 Eigenvalues --- 0.69931 0.96567 1.04753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.00483719D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94321 -0.51851 -0.47564 -0.00797 0.05891 Iteration 1 RMS(Cart)= 0.02067388 RMS(Int)= 0.00011819 Iteration 2 RMS(Cart)= 0.00020243 RMS(Int)= 0.00004491 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004491 ClnCor: largest displacement from symmetrization is 3.15D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66317 0.00004 -0.00017 0.00000 -0.00014 2.66303 R2 2.82956 -0.00001 0.00018 -0.00005 0.00012 2.82969 R3 2.29908 0.00002 0.00000 -0.00001 0.00000 2.29908 R4 2.66317 0.00004 -0.00017 0.00000 -0.00014 2.66303 R5 2.82956 -0.00001 0.00018 -0.00005 0.00012 2.82969 R6 2.29908 0.00002 0.00000 -0.00001 0.00000 2.29908 R7 2.54850 0.00003 0.00002 0.00003 -0.00001 2.54849 R8 2.06115 -0.00001 -0.00005 0.00000 -0.00006 2.06109 R9 2.06115 -0.00001 -0.00005 0.00000 -0.00006 2.06109 R10 5.01161 -0.00007 0.00847 -0.00546 0.00301 5.01462 R11 5.01161 -0.00007 0.00847 -0.00546 0.00301 5.01462 R12 2.53606 -0.00004 -0.00002 -0.00007 -0.00010 2.53596 R13 2.07926 -0.00001 0.00002 -0.00002 0.00000 2.07926 R14 2.73656 -0.00002 0.00014 -0.00006 0.00008 2.73664 R15 2.08106 0.00000 0.00003 -0.00001 0.00002 2.08108 R16 2.80042 -0.00002 0.00029 0.00002 0.00032 2.80074 R17 2.53606 -0.00004 -0.00002 -0.00007 -0.00010 2.53596 R18 2.07926 -0.00001 0.00002 -0.00002 0.00000 2.07926 R19 2.08106 0.00000 0.00003 -0.00001 0.00002 2.08108 R20 2.80042 -0.00002 0.00029 0.00002 0.00032 2.80074 R21 2.12719 0.00002 0.00005 -0.00005 0.00001 2.12719 R22 2.12675 -0.00001 -0.00031 -0.00004 -0.00035 2.12640 R23 2.87562 0.00000 0.00002 -0.00014 -0.00008 2.87554 R24 2.12719 0.00002 0.00005 -0.00005 0.00001 2.12719 R25 2.12675 -0.00001 -0.00031 -0.00004 -0.00035 2.12640 A1 1.88975 -0.00002 0.00007 0.00001 0.00005 1.88980 A2 2.04234 0.00000 0.00028 -0.00002 0.00027 2.04260 A3 2.35110 0.00002 -0.00034 0.00001 -0.00032 2.35078 A4 1.87612 0.00001 0.00001 -0.00001 0.00001 1.87613 A5 1.88975 -0.00002 0.00007 0.00001 0.00005 1.88980 A6 2.04234 0.00000 0.00028 -0.00002 0.00027 2.04260 A7 2.35110 0.00002 -0.00034 0.00001 -0.00032 2.35078 A8 1.88458 0.00001 -0.00007 0.00000 -0.00005 1.88452 A9 2.12263 0.00014 -0.00051 0.00034 -0.00002 2.12261 A10 2.27597 -0.00015 0.00058 -0.00034 0.00007 2.27604 A11 1.88458 0.00001 -0.00007 0.00000 -0.00005 1.88452 A12 2.12263 0.00014 -0.00051 0.00034 -0.00002 2.12261 A13 2.27597 -0.00015 0.00058 -0.00034 0.00007 2.27604 A14 2.24106 0.00022 0.00805 0.00439 0.01220 2.25326 A15 2.24106 0.00022 0.00805 0.00439 0.01220 2.25326 A16 2.12669 0.00000 0.00002 0.00004 0.00006 2.12675 A17 2.10652 0.00001 -0.00006 -0.00001 -0.00007 2.10645 A18 2.04996 -0.00001 0.00004 -0.00003 0.00002 2.04998 A19 2.11844 0.00001 0.00006 0.00006 0.00011 2.11855 A20 2.15310 0.00000 0.00015 0.00002 0.00017 2.15327 A21 2.01163 -0.00001 -0.00021 -0.00008 -0.00028 2.01135 A22 2.10652 0.00001 -0.00006 -0.00001 -0.00007 2.10645 A23 2.04996 -0.00001 0.00004 -0.00003 0.00002 2.04998 A24 2.12669 0.00000 0.00002 0.00004 0.00006 2.12675 A25 2.11844 0.00001 0.00006 0.00006 0.00011 2.11855 A26 2.15310 0.00000 0.00015 0.00002 0.00017 2.15327 A27 2.01163 -0.00001 -0.00021 -0.00008 -0.00028 2.01135 A28 1.88510 0.00001 -0.00012 -0.00004 -0.00017 1.88492 A29 1.88645 0.00000 -0.00082 -0.00002 -0.00084 1.88561 A30 2.02356 0.00000 -0.00008 -0.00001 -0.00011 2.02345 A31 1.85632 -0.00001 0.00090 0.00017 0.00107 1.85739 A32 1.90265 0.00001 0.00086 -0.00001 0.00087 1.90352 A33 1.90270 0.00000 -0.00065 -0.00007 -0.00071 1.90199 A34 2.41482 -0.00016 0.00260 -0.00227 0.00028 2.41510 A35 2.02356 0.00000 -0.00008 -0.00001 -0.00011 2.02345 A36 1.88510 0.00001 -0.00012 -0.00004 -0.00017 1.88492 A37 1.88645 0.00000 -0.00082 -0.00002 -0.00084 1.88561 A38 1.90265 0.00001 0.00086 -0.00001 0.00087 1.90352 A39 1.90270 0.00000 -0.00065 -0.00007 -0.00071 1.90199 A40 1.85632 -0.00001 0.00090 0.00017 0.00107 1.85739 A41 2.41482 -0.00016 0.00260 -0.00227 0.00028 2.41510 D1 -0.00063 -0.00001 0.00157 0.00002 0.00159 0.00096 D2 -3.14143 0.00000 0.00067 0.00002 0.00068 -3.14075 D3 0.00039 0.00000 -0.00098 -0.00001 -0.00099 -0.00059 D4 3.13819 -0.00001 -0.00067 -0.00018 -0.00085 3.13734 D5 3.14099 0.00000 0.00015 -0.00001 0.00015 3.14114 D6 -0.00440 -0.00001 0.00046 -0.00017 0.00028 -0.00412 D7 0.00063 0.00001 -0.00157 -0.00002 -0.00159 -0.00096 D8 3.14143 0.00000 -0.00067 -0.00002 -0.00068 3.14075 D9 -0.00039 0.00000 0.00098 0.00001 0.00099 0.00059 D10 -3.13819 0.00001 0.00067 0.00018 0.00085 -3.13734 D11 -3.14099 0.00000 -0.00015 0.00001 -0.00015 -3.14114 D12 0.00440 0.00001 -0.00046 0.00017 -0.00028 0.00412 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13735 0.00001 -0.00034 0.00018 -0.00015 -3.13750 D15 3.13735 -0.00001 0.00034 -0.00018 0.00015 3.13750 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.55418 0.00004 0.02295 0.01100 0.03396 2.58814 D18 -0.58267 0.00005 0.02256 0.01121 0.03379 -0.54888 D19 -2.55418 -0.00004 -0.02295 -0.01100 -0.03396 -2.58814 D20 0.58267 -0.00005 -0.02256 -0.01121 -0.03379 0.54888 D21 -0.74165 0.00003 -0.01337 -0.00862 -0.02206 -0.76371 D22 0.74165 -0.00003 0.01337 0.00862 0.02206 0.76371 D23 0.00082 0.00002 -0.00309 -0.00004 -0.00313 -0.00231 D24 3.13764 0.00001 -0.00296 -0.00009 -0.00305 3.13459 D25 -3.13789 0.00002 -0.00457 -0.00016 -0.00473 3.14057 D26 -0.00107 0.00002 -0.00445 -0.00020 -0.00465 -0.00572 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13883 0.00000 0.00142 0.00011 0.00153 3.14036 D29 -3.13883 0.00000 -0.00142 -0.00011 -0.00153 -3.14036 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00102 -0.00001 0.00425 0.00019 0.00445 0.00547 D32 2.14118 0.00000 0.00523 0.00014 0.00538 2.14656 D33 -2.14027 -0.00001 0.00581 0.00031 0.00611 -2.13415 D34 3.13811 -0.00002 0.00437 0.00015 0.00452 -3.14055 D35 -1.00491 -0.00001 0.00535 0.00010 0.00545 -0.99946 D36 0.99682 -0.00001 0.00593 0.00027 0.00619 1.00301 D37 3.13789 -0.00002 0.00457 0.00016 0.00473 -3.14057 D38 0.00107 -0.00002 0.00445 0.00020 0.00465 0.00572 D39 -0.00082 -0.00002 0.00309 0.00004 0.00313 0.00231 D40 -3.13764 -0.00001 0.00296 0.00009 0.00305 -3.13459 D41 -2.14118 0.00000 -0.00523 -0.00014 -0.00538 -2.14656 D42 2.14027 0.00001 -0.00581 -0.00031 -0.00611 2.13415 D43 -0.00102 0.00001 -0.00425 -0.00019 -0.00445 -0.00547 D44 1.00491 0.00001 -0.00535 -0.00010 -0.00545 0.99946 D45 -0.99682 0.00001 -0.00593 -0.00027 -0.00619 -1.00301 D46 -3.13811 0.00002 -0.00437 -0.00015 -0.00452 3.14055 D47 0.87921 -0.00001 0.00369 -0.00151 0.00222 0.88143 D48 2.90074 -0.00001 0.00314 -0.00147 0.00170 2.90244 D49 -1.33327 -0.00002 0.00330 -0.00146 0.00189 -1.33138 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13089 -0.00001 -0.00046 0.00007 -0.00038 -2.13127 D52 2.13271 0.00000 -0.00165 -0.00009 -0.00175 2.13096 D53 2.13089 0.00001 0.00046 -0.00007 0.00038 2.13127 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01959 0.00001 -0.00119 -0.00016 -0.00136 -2.02095 D56 -2.13271 0.00000 0.00165 0.00009 0.00175 -2.13096 D57 2.01959 -0.00001 0.00119 0.00016 0.00136 2.02095 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.87921 0.00001 -0.00369 0.00151 -0.00222 -0.88143 D60 1.33327 0.00002 -0.00330 0.00146 -0.00189 1.33138 D61 -2.90074 0.00001 -0.00314 0.00147 -0.00170 -2.90244 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.073058 0.001800 NO RMS Displacement 0.020583 0.001200 NO Predicted change in Energy=-4.484514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177802 -0.838279 -0.000231 2 8 0 -0.366378 -1.650002 -1.136641 3 6 0 -0.177802 -0.838279 -2.273051 4 6 0 0.143181 0.549398 -1.810942 5 6 0 0.143181 0.549398 -0.462340 6 1 0 0.327028 1.359294 -2.517944 7 1 0 0.327028 1.359294 0.244662 8 8 0 -0.300672 -1.371225 -3.359808 9 8 0 -0.300672 -1.371225 1.086526 10 6 0 -3.366642 3.786390 -1.860724 11 6 0 -2.276840 4.165957 -2.545672 12 1 0 -4.289084 3.466383 -2.368025 13 1 0 -2.263935 4.169431 -3.646849 14 6 0 -3.366642 3.786390 -0.412558 15 6 0 -2.276840 4.165957 0.272390 16 1 0 -4.289084 3.466383 0.094743 17 1 0 -2.263935 4.169431 1.373567 18 6 0 -1.020518 4.611021 -0.375806 19 1 0 -0.186495 3.950454 -0.008146 20 1 0 -0.788611 5.649535 -0.009908 21 6 0 -1.020518 4.611021 -1.897476 22 1 0 -0.186495 3.950454 -2.265136 23 1 0 -0.788611 5.649535 -2.263374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409214 0.000000 3 C 2.272820 1.409214 0.000000 4 C 2.303769 2.356203 1.497405 0.000000 5 C 1.497405 2.356203 2.303769 1.348602 0.000000 6 H 3.379802 3.382998 2.268073 1.090680 2.217034 7 H 2.268073 3.382998 3.379802 2.217034 1.090680 8 O 3.403805 2.241541 1.216622 2.506947 3.504443 9 O 1.216622 2.241541 3.403805 3.504443 2.506947 10 C 5.917575 6.251419 5.632608 4.774878 4.975184 11 C 5.993964 6.281768 5.433476 4.413143 4.824549 12 H 6.406184 6.563637 5.953299 5.335177 5.637855 13 H 6.536584 6.615714 5.596109 4.719047 5.388873 14 C 5.632608 6.251419 5.917575 4.975184 4.774878 15 C 5.433476 6.281768 5.993964 4.824549 4.413143 16 H 5.953299 6.563637 6.406184 5.637855 5.335177 17 H 5.596109 6.615714 6.536584 5.388873 4.719047 18 C 5.526852 6.340913 5.831345 4.462129 4.225928 19 H 4.788747 5.715852 5.297342 3.863410 3.447051 20 H 6.516510 7.398043 6.898306 5.488475 5.204260 21 C 5.831345 6.340913 5.526852 4.225928 4.462129 22 H 5.297342 5.715852 4.788747 3.447051 3.863410 23 H 6.898306 7.398043 6.516510 5.204260 5.488475 6 7 8 9 10 6 H 0.000000 7 H 2.762606 0.000000 8 O 2.925488 4.565298 0.000000 9 O 4.565298 2.925488 4.446335 0.000000 10 C 4.468326 4.895574 6.184530 6.684867 0.000000 11 C 3.828610 4.737452 5.935355 6.910751 1.341973 12 H 5.076494 5.707403 6.347717 7.158478 1.100299 13 H 3.985522 5.454706 5.885207 7.547060 2.133758 14 C 4.895574 4.468326 6.684867 6.184530 1.448166 15 C 4.737452 3.828610 6.910751 5.935355 2.425266 16 H 5.707403 5.076494 7.158478 6.347717 2.185670 17 H 5.454706 3.985522 7.547060 5.885207 3.438506 18 C 4.120481 3.574156 6.723817 6.200311 2.896429 19 H 3.643748 2.653625 6.290226 5.434299 3.684060 20 H 5.093236 4.440227 7.794291 7.122592 3.680091 21 C 3.574156 4.120481 6.200311 6.723817 2.487100 22 H 2.653625 3.643748 5.434299 6.290226 3.209954 23 H 4.440227 5.093236 7.122592 7.794291 3.206194 11 12 13 14 15 11 C 0.000000 12 H 2.137776 0.000000 13 H 1.101259 2.496176 0.000000 14 C 2.425266 2.185670 3.438506 0.000000 15 C 2.818061 3.392686 3.919261 1.341973 0.000000 16 H 3.392686 2.462768 4.312194 1.100299 2.137776 17 H 3.919261 4.312194 5.020416 2.133758 1.101259 18 C 2.546517 3.995330 3.527154 2.487100 1.482088 19 H 3.294696 4.757583 4.195697 3.209954 2.120068 20 H 3.293315 4.751860 4.194595 3.206194 2.120264 21 C 1.482088 3.495017 2.191209 2.896429 2.546517 22 H 2.120068 4.132330 2.504564 3.684060 3.294696 23 H 2.120264 4.126792 2.506250 3.680091 3.293315 16 17 18 19 20 16 H 0.000000 17 H 2.496176 0.000000 18 C 3.495017 2.191209 0.000000 19 H 4.132330 2.504564 1.125663 0.000000 20 H 4.126792 2.506250 1.125243 1.802615 0.000000 21 C 3.995330 3.527154 1.521671 2.168297 2.166842 22 H 4.757583 4.195697 2.168297 2.256990 2.887122 23 H 4.751860 4.194595 2.166842 2.887122 2.253466 21 22 23 21 C 0.000000 22 H 1.125663 0.000000 23 H 1.125243 1.802615 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003709 -2.593062 1.136410 2 8 0 -0.457577 -3.287087 0.000000 3 6 0 0.003709 -2.593062 -1.136410 4 6 0 0.790991 -1.406106 -0.674301 5 6 0 0.790991 -1.406106 0.674301 6 1 0 1.247208 -0.712133 -1.381303 7 1 0 1.247208 -0.712133 1.381303 8 8 0 -0.298272 -3.049062 -2.223167 9 8 0 -0.298272 -3.049062 2.223167 10 6 0 -1.360606 2.856242 -0.724083 11 6 0 -0.206907 2.829482 -1.409031 12 1 0 -2.336688 2.880081 -1.231384 13 1 0 -0.193603 2.828209 -2.510208 14 6 0 -1.360606 2.856242 0.724083 15 6 0 -0.206907 2.829482 1.409031 16 1 0 -2.336688 2.880081 1.231384 17 1 0 -0.193603 2.828209 2.510208 18 6 0 1.125708 2.805657 0.760835 19 1 0 1.675079 1.894539 1.128495 20 1 0 1.707112 3.696869 1.126733 21 6 0 1.125708 2.805657 -0.760835 22 1 0 1.675079 1.894539 -1.128495 23 1 0 1.707112 3.696869 -1.126733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1987386 0.3497863 0.3117760 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.4621337238 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001008 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=6.10D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.943389813193E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107707 0.000168594 0.000057783 2 8 0.000090710 -0.000135652 0.000000000 3 6 -0.000107707 0.000168594 -0.000057783 4 6 0.000098432 -0.000207230 -0.000205262 5 6 0.000098432 -0.000207230 0.000205262 6 1 -0.000142585 0.000222664 0.000199131 7 1 -0.000142585 0.000222664 -0.000199131 8 8 0.000024844 -0.000060379 0.000006178 9 8 0.000024844 -0.000060379 -0.000006178 10 6 0.000000659 -0.000000523 0.000054789 11 6 0.000088340 0.000009666 0.000010595 12 1 0.000025495 -0.000048363 0.000008734 13 1 -0.000048269 0.000120906 0.000008207 14 6 0.000000659 -0.000000523 -0.000054789 15 6 0.000088340 0.000009666 -0.000010595 16 1 0.000025495 -0.000048363 -0.000008734 17 1 -0.000048269 0.000120906 -0.000008207 18 6 -0.000255852 -0.000282763 0.000018906 19 1 0.000152575 0.000081885 -0.000011599 20 1 0.000118714 0.000063369 0.000110520 21 6 -0.000255852 -0.000282763 -0.000018906 22 1 0.000152575 0.000081885 0.000011599 23 1 0.000118714 0.000063369 -0.000110520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282763 RMS 0.000120700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220213 RMS 0.000057794 Search for a local minimum. Step number 13 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -5.72D-06 DEPred=-4.48D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 1.4270D+00 2.4020D-01 Trust test= 1.27D+00 RLast= 8.01D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00043 0.00230 0.00338 0.00594 0.00992 Eigenvalues --- 0.01117 0.01178 0.01376 0.01514 0.01522 Eigenvalues --- 0.01623 0.01793 0.01887 0.02092 0.02108 Eigenvalues --- 0.02430 0.02467 0.03676 0.04491 0.04748 Eigenvalues --- 0.04974 0.06288 0.07185 0.07759 0.07848 Eigenvalues --- 0.09161 0.10954 0.12582 0.15907 0.16000 Eigenvalues --- 0.16000 0.16015 0.16091 0.18555 0.21175 Eigenvalues --- 0.22000 0.22534 0.25000 0.25182 0.25669 Eigenvalues --- 0.29075 0.29262 0.30950 0.31028 0.31212 Eigenvalues --- 0.32892 0.33491 0.33500 0.33550 0.33560 Eigenvalues --- 0.33902 0.34015 0.34461 0.34635 0.37090 Eigenvalues --- 0.42470 0.42920 0.43934 0.53581 0.57275 Eigenvalues --- 0.69917 0.96567 1.04324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.42412612D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10999 -0.96277 -0.20680 -0.10617 0.16574 Iteration 1 RMS(Cart)= 0.02050388 RMS(Int)= 0.00021654 Iteration 2 RMS(Cart)= 0.00045402 RMS(Int)= 0.00008107 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008107 ClnCor: largest displacement from symmetrization is 2.62D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66303 0.00009 -0.00013 0.00001 -0.00007 2.66296 R2 2.82969 -0.00003 0.00001 -0.00004 -0.00005 2.82964 R3 2.29908 0.00002 0.00002 0.00000 0.00002 2.29911 R4 2.66303 0.00009 -0.00013 0.00001 -0.00007 2.66296 R5 2.82969 -0.00003 0.00001 -0.00004 -0.00005 2.82964 R6 2.29908 0.00002 0.00002 0.00000 0.00002 2.29911 R7 2.54849 0.00003 0.00012 0.00023 0.00024 2.54873 R8 2.06109 0.00001 -0.00008 0.00005 -0.00007 2.06102 R9 2.06109 0.00001 -0.00008 0.00005 -0.00007 2.06102 R10 5.01462 -0.00007 -0.00503 -0.01088 -0.01591 4.99871 R11 5.01462 -0.00007 -0.00503 -0.01088 -0.01591 4.99871 R12 2.53596 0.00000 -0.00014 0.00005 -0.00009 2.53587 R13 2.07926 -0.00001 0.00000 0.00001 0.00001 2.07928 R14 2.73664 -0.00005 0.00013 0.00009 0.00020 2.73684 R15 2.08108 -0.00001 0.00002 0.00002 0.00004 2.08112 R16 2.80074 -0.00009 0.00036 0.00009 0.00045 2.80119 R17 2.53596 0.00000 -0.00014 0.00005 -0.00009 2.53587 R18 2.07926 -0.00001 0.00000 0.00001 0.00001 2.07928 R19 2.08108 -0.00001 0.00002 0.00002 0.00004 2.08112 R20 2.80074 -0.00009 0.00036 0.00009 0.00045 2.80119 R21 2.12719 -0.00004 0.00009 -0.00003 0.00008 2.12727 R22 2.12640 0.00012 -0.00050 0.00000 -0.00050 2.12590 R23 2.87554 0.00005 0.00001 0.00003 0.00011 2.87565 R24 2.12719 -0.00004 0.00009 -0.00003 0.00008 2.12727 R25 2.12640 0.00012 -0.00050 0.00000 -0.00050 2.12590 A1 1.88980 -0.00003 0.00001 0.00001 -0.00003 1.88977 A2 2.04260 -0.00004 0.00029 -0.00004 0.00027 2.04288 A3 2.35078 0.00007 -0.00030 0.00004 -0.00024 2.35054 A4 1.87613 0.00000 0.00006 0.00003 0.00011 1.87624 A5 1.88980 -0.00003 0.00001 0.00001 -0.00003 1.88977 A6 2.04260 -0.00004 0.00029 -0.00004 0.00027 2.04288 A7 2.35078 0.00007 -0.00030 0.00004 -0.00024 2.35054 A8 1.88452 0.00003 -0.00004 -0.00003 -0.00003 1.88450 A9 2.12261 0.00013 0.00048 0.00029 0.00104 2.12365 A10 2.27604 -0.00016 -0.00044 -0.00027 -0.00101 2.27503 A11 1.88452 0.00003 -0.00004 -0.00003 -0.00003 1.88450 A12 2.12261 0.00013 0.00048 0.00029 0.00104 2.12365 A13 2.27604 -0.00016 -0.00044 -0.00027 -0.00101 2.27503 A14 2.25326 0.00022 0.01137 0.00671 0.01765 2.27091 A15 2.25326 0.00022 0.01137 0.00671 0.01765 2.27091 A16 2.12675 0.00000 0.00007 0.00002 0.00009 2.12684 A17 2.10645 0.00001 -0.00009 -0.00001 -0.00009 2.10636 A18 2.04998 -0.00001 0.00002 -0.00001 0.00000 2.04999 A19 2.11855 0.00000 0.00019 0.00004 0.00022 2.11877 A20 2.15327 -0.00002 0.00020 0.00000 0.00022 2.15350 A21 2.01135 0.00001 -0.00039 -0.00004 -0.00044 2.01091 A22 2.10645 0.00001 -0.00009 -0.00001 -0.00009 2.10636 A23 2.04998 -0.00001 0.00002 -0.00001 0.00000 2.04999 A24 2.12675 0.00000 0.00007 0.00002 0.00009 2.12684 A25 2.11855 0.00000 0.00019 0.00004 0.00022 2.11877 A26 2.15327 -0.00002 0.00020 0.00000 0.00022 2.15350 A27 2.01135 0.00001 -0.00039 -0.00004 -0.00044 2.01091 A28 1.88492 0.00003 -0.00042 -0.00012 -0.00056 1.88436 A29 1.88561 0.00001 -0.00087 -0.00001 -0.00089 1.88471 A30 2.02345 0.00001 -0.00014 0.00000 -0.00016 2.02329 A31 1.85739 -0.00005 0.00132 0.00009 0.00141 1.85881 A32 1.90352 -0.00001 0.00087 0.00006 0.00096 1.90448 A33 1.90199 0.00001 -0.00062 -0.00001 -0.00061 1.90138 A34 2.41510 -0.00016 -0.00289 -0.00465 -0.00762 2.40748 A35 2.02345 0.00001 -0.00014 0.00000 -0.00016 2.02329 A36 1.88492 0.00003 -0.00042 -0.00012 -0.00056 1.88436 A37 1.88561 0.00001 -0.00087 -0.00001 -0.00089 1.88471 A38 1.90352 -0.00001 0.00087 0.00006 0.00096 1.90448 A39 1.90199 0.00001 -0.00062 -0.00001 -0.00061 1.90138 A40 1.85739 -0.00005 0.00132 0.00009 0.00141 1.85881 A41 2.41510 -0.00016 -0.00289 -0.00465 -0.00762 2.40748 D1 0.00096 -0.00005 0.00197 0.00006 0.00203 0.00298 D2 -3.14075 -0.00001 0.00082 -0.00005 0.00077 -3.13998 D3 -0.00059 0.00003 -0.00122 -0.00004 -0.00126 -0.00185 D4 3.13734 0.00002 -0.00111 -0.00027 -0.00139 3.13595 D5 3.14114 -0.00003 0.00021 0.00010 0.00031 3.14145 D6 -0.00412 -0.00004 0.00032 -0.00013 0.00019 -0.00393 D7 -0.00096 0.00005 -0.00197 -0.00006 -0.00203 -0.00298 D8 3.14075 0.00001 -0.00082 0.00005 -0.00077 3.13998 D9 0.00059 -0.00003 0.00122 0.00004 0.00126 0.00185 D10 -3.13734 -0.00002 0.00111 0.00027 0.00139 -3.13595 D11 -3.14114 0.00003 -0.00021 -0.00010 -0.00031 -3.14145 D12 0.00412 0.00004 -0.00032 0.00013 -0.00019 0.00393 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13750 0.00001 -0.00012 0.00025 0.00014 -3.13736 D15 3.13750 -0.00001 0.00012 -0.00025 -0.00014 3.13736 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.58814 0.00003 0.03145 0.01919 0.05064 2.63879 D18 -0.54888 0.00004 0.03131 0.01947 0.05080 -0.49808 D19 -2.58814 -0.00003 -0.03145 -0.01919 -0.05064 -2.63879 D20 0.54888 -0.00004 -0.03131 -0.01947 -0.05080 0.49808 D21 -0.76371 0.00001 -0.02125 -0.01552 -0.03692 -0.80063 D22 0.76371 -0.00001 0.02125 0.01552 0.03692 0.80063 D23 -0.00231 0.00005 -0.00272 -0.00005 -0.00277 -0.00507 D24 3.13459 0.00004 -0.00257 -0.00022 -0.00279 3.13180 D25 3.14057 0.00005 -0.00415 -0.00012 -0.00427 3.13629 D26 -0.00572 0.00004 -0.00400 -0.00029 -0.00429 -0.01002 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14036 0.00000 0.00137 0.00007 0.00144 -3.14138 D29 -3.14036 0.00000 -0.00137 -0.00007 -0.00144 3.14138 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00547 -0.00004 0.00383 0.00027 0.00411 0.00958 D32 2.14656 -0.00002 0.00454 0.00026 0.00481 2.15138 D33 -2.13415 -0.00006 0.00543 0.00030 0.00572 -2.12843 D34 -3.14055 -0.00005 0.00397 0.00011 0.00409 -3.13647 D35 -0.99946 -0.00003 0.00468 0.00010 0.00479 -0.99467 D36 1.00301 -0.00007 0.00557 0.00014 0.00570 1.00871 D37 -3.14057 -0.00005 0.00415 0.00012 0.00427 -3.13629 D38 0.00572 -0.00004 0.00400 0.00029 0.00429 0.01002 D39 0.00231 -0.00005 0.00272 0.00005 0.00277 0.00507 D40 -3.13459 -0.00004 0.00257 0.00022 0.00279 -3.13180 D41 -2.14656 0.00002 -0.00454 -0.00026 -0.00481 -2.15138 D42 2.13415 0.00006 -0.00543 -0.00030 -0.00572 2.12843 D43 -0.00547 0.00004 -0.00383 -0.00027 -0.00411 -0.00958 D44 0.99946 0.00003 -0.00468 -0.00010 -0.00479 0.99467 D45 -1.00301 0.00007 -0.00557 -0.00014 -0.00570 -1.00871 D46 3.14055 0.00005 -0.00397 -0.00011 -0.00409 3.13647 D47 0.88143 -0.00002 0.00014 -0.00310 -0.00289 0.87854 D48 2.90244 -0.00002 -0.00041 -0.00313 -0.00348 2.89895 D49 -1.33138 -0.00004 0.00002 -0.00307 -0.00295 -1.33432 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13127 -0.00004 -0.00003 0.00011 0.00010 -2.13117 D52 2.13096 0.00002 -0.00174 -0.00003 -0.00177 2.12919 D53 2.13127 0.00004 0.00003 -0.00011 -0.00010 2.13117 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02095 0.00006 -0.00171 -0.00013 -0.00187 -2.02283 D56 -2.13096 -0.00002 0.00174 0.00003 0.00177 -2.12919 D57 2.02095 -0.00006 0.00171 0.00013 0.00187 2.02283 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.88143 0.00002 -0.00014 0.00310 0.00289 -0.87854 D60 1.33138 0.00004 -0.00002 0.00307 0.00295 1.33432 D61 -2.90244 0.00002 0.00041 0.00313 0.00348 -2.89895 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.080301 0.001800 NO RMS Displacement 0.020271 0.001200 NO Predicted change in Energy=-6.120693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157389 -0.855557 -0.000215 2 8 0 -0.324356 -1.671913 -1.136641 3 6 0 -0.157389 -0.855557 -2.273067 4 6 0 0.123855 0.540704 -1.811006 5 6 0 0.123855 0.540704 -0.462276 6 1 0 0.284535 1.356215 -2.517145 7 1 0 0.284535 1.356215 0.243863 8 8 0 -0.265219 -1.391516 -3.359953 9 8 0 -0.265219 -1.391516 1.086671 10 6 0 -3.372785 3.806774 -1.860777 11 6 0 -2.279080 4.175008 -2.545594 12 1 0 -4.298055 3.495028 -2.368085 13 1 0 -2.264529 4.174653 -3.646780 14 6 0 -3.372785 3.806774 -0.412505 15 6 0 -2.279080 4.175008 0.272312 16 1 0 -4.298055 3.495028 0.094803 17 1 0 -2.264529 4.174653 1.373498 18 6 0 -1.019635 4.612127 -0.375777 19 1 0 -0.190169 3.946349 -0.007085 20 1 0 -0.782931 5.649531 -0.010617 21 6 0 -1.019635 4.612127 -1.897505 22 1 0 -0.190169 3.946349 -2.266197 23 1 0 -0.782931 5.649531 -2.262665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409176 0.000000 3 C 2.272851 1.409176 0.000000 4 C 2.303824 2.356127 1.497379 0.000000 5 C 1.497379 2.356127 2.303824 1.348730 0.000000 6 H 3.379670 3.383208 2.268657 1.090646 2.216611 7 H 2.268657 3.383208 3.379670 2.216611 1.090646 8 O 3.403926 2.241703 1.216635 2.506809 3.504480 9 O 1.216635 2.241703 3.403926 3.504480 2.506809 10 C 5.961359 6.311363 5.678564 4.784996 4.984928 11 C 6.023879 6.323969 5.466483 4.418358 4.829335 12 H 6.455968 6.633553 6.006808 5.347117 5.649197 13 H 6.560525 6.651872 5.624068 4.720172 5.389900 14 C 5.678564 6.311363 5.961359 4.984928 4.784996 15 C 5.466483 6.323969 6.023879 4.829335 4.418358 16 H 6.006808 6.633553 6.455968 5.649197 5.347117 17 H 5.624068 6.651872 6.560525 5.389900 4.720172 18 C 5.547980 6.368004 5.851389 4.465863 4.229839 19 H 4.802023 5.732256 5.309807 3.866672 3.450250 20 H 6.535104 7.421708 6.915645 5.492155 5.208298 21 C 5.851389 6.368004 5.547980 4.229839 4.465863 22 H 5.309807 5.732256 4.802023 3.450250 3.866672 23 H 6.915645 7.421708 6.535104 5.208298 5.492155 6 7 8 9 10 6 H 0.000000 7 H 2.761009 0.000000 8 O 2.926188 4.565057 0.000000 9 O 4.565057 2.926188 4.446623 0.000000 10 C 4.451073 4.879625 6.239128 6.735476 0.000000 11 C 3.810319 4.722160 5.975367 6.945155 1.341924 12 H 5.059335 5.691830 6.412947 7.216469 1.100305 13 H 3.964517 5.438605 5.921296 7.575291 2.133863 14 C 4.879625 4.451073 6.735476 6.239128 1.448273 15 C 4.722160 3.810319 6.945155 5.975367 2.425254 16 H 5.691830 5.059335 7.216469 6.412947 2.185773 17 H 5.438605 3.964517 7.575291 5.921296 3.438619 18 C 4.109414 3.561710 6.746716 6.225080 2.896745 19 H 3.637931 2.645206 6.303979 5.449287 3.685743 20 H 5.084755 4.431344 7.814244 7.144817 3.677796 21 C 3.561710 4.109414 6.225080 6.746716 2.487419 22 H 2.645206 3.637931 5.449287 6.303979 3.211369 23 H 4.431344 5.084755 7.144817 7.814244 3.203842 11 12 13 14 15 11 C 0.000000 12 H 2.137789 0.000000 13 H 1.101282 2.496433 0.000000 14 C 2.425254 2.185773 3.438619 0.000000 15 C 2.817905 3.392687 3.919119 1.341924 0.000000 16 H 3.392687 2.462888 4.312373 1.100305 2.137789 17 H 3.919119 4.312373 5.020278 2.133863 1.101282 18 C 2.546640 3.995652 3.527124 2.487419 1.482327 19 H 3.295431 4.759490 4.195530 3.211369 2.119882 20 H 3.292231 4.749277 4.194291 3.203842 2.119605 21 C 1.482327 3.495338 2.191143 2.896745 2.546640 22 H 2.119882 4.133860 2.502220 3.685743 3.295431 23 H 2.119605 4.124207 2.507224 3.677796 3.292231 16 17 18 19 20 16 H 0.000000 17 H 2.496433 0.000000 18 C 3.495338 2.191143 0.000000 19 H 4.133860 2.502220 1.125704 0.000000 20 H 4.124207 2.507224 1.124979 1.803388 0.000000 21 C 3.995652 3.527124 1.521728 2.169093 2.166236 22 H 4.759490 4.195530 2.169093 2.259112 2.887878 23 H 4.749277 4.194291 2.166236 2.887878 2.252047 21 22 23 21 C 0.000000 22 H 1.125704 0.000000 23 H 1.124979 1.803388 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001997 -2.609811 1.136426 2 8 0 -0.443108 -3.314223 0.000000 3 6 0 0.001997 -2.609811 -1.136426 4 6 0 0.759237 -1.403481 -0.674365 5 6 0 0.759237 -1.403481 0.674365 6 1 0 1.198161 -0.697634 -1.380504 7 1 0 1.198161 -0.697634 1.380504 8 8 0 -0.288554 -3.072909 -2.223312 9 8 0 -0.288554 -3.072909 2.223312 10 6 0 -1.355037 2.888785 -0.724136 11 6 0 -0.201797 2.846069 -1.408953 12 1 0 -2.330752 2.924716 -1.231444 13 1 0 -0.188314 2.840586 -2.510139 14 6 0 -1.355037 2.888785 0.724136 15 6 0 -0.201797 2.846069 1.408953 16 1 0 -2.330752 2.924716 1.231444 17 1 0 -0.188314 2.840586 2.510139 18 6 0 1.130835 2.809115 0.760864 19 1 0 1.670957 1.892849 1.129556 20 1 0 1.719401 3.695583 1.126024 21 6 0 1.130835 2.809115 -0.760864 22 1 0 1.670957 1.892849 -1.129556 23 1 0 1.719401 3.695583 -1.126024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2042574 0.3461279 0.3084952 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.0626699377 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000618 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=6.35D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.943514299678E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261887 0.000293798 0.000134126 2 8 0.000216362 -0.000243842 0.000000000 3 6 -0.000261887 0.000293798 -0.000134126 4 6 0.000154292 -0.000208031 0.000008262 5 6 0.000154292 -0.000208031 -0.000008262 6 1 -0.000146810 0.000193144 0.000114722 7 1 -0.000146810 0.000193144 -0.000114722 8 8 0.000065051 -0.000096546 0.000057133 9 8 0.000065051 -0.000096546 -0.000057133 10 6 -0.000009801 -0.000014161 0.000154087 11 6 0.000219351 0.000063244 0.000018051 12 1 0.000043668 -0.000074764 0.000014530 13 1 -0.000098714 0.000186977 0.000020690 14 6 -0.000009801 -0.000014161 -0.000154087 15 6 0.000219351 0.000063244 -0.000018051 16 1 0.000043668 -0.000074764 -0.000014530 17 1 -0.000098714 0.000186977 -0.000020690 18 6 -0.000508252 -0.000578011 -0.000008214 19 1 0.000174050 0.000189721 -0.000104793 20 1 0.000260872 0.000166550 0.000214256 21 6 -0.000508252 -0.000578011 0.000008214 22 1 0.000174050 0.000189721 0.000104793 23 1 0.000260872 0.000166550 -0.000214256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578011 RMS 0.000195810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278020 RMS 0.000081731 Search for a local minimum. Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.24D-05 DEPred=-6.12D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.4270D+00 3.6452D-01 Trust test= 2.03D+00 RLast= 1.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00021 0.00156 0.00348 0.00592 0.00992 Eigenvalues --- 0.01122 0.01295 0.01374 0.01472 0.01519 Eigenvalues --- 0.01623 0.01690 0.01886 0.02092 0.02108 Eigenvalues --- 0.02435 0.02451 0.03681 0.04475 0.04756 Eigenvalues --- 0.05005 0.07147 0.07534 0.07756 0.08683 Eigenvalues --- 0.09080 0.10977 0.11122 0.15918 0.16000 Eigenvalues --- 0.16000 0.16022 0.16202 0.18547 0.21175 Eigenvalues --- 0.21999 0.22536 0.25000 0.25208 0.25875 Eigenvalues --- 0.29130 0.29279 0.30950 0.31139 0.31212 Eigenvalues --- 0.32891 0.33491 0.33506 0.33550 0.33567 Eigenvalues --- 0.33900 0.34005 0.34605 0.35286 0.37292 Eigenvalues --- 0.42920 0.43226 0.48628 0.53580 0.57530 Eigenvalues --- 0.70514 0.96567 1.04586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.50295261D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.03770 -7.82208 4.87128 -0.12317 -0.96373 Iteration 1 RMS(Cart)= 0.05227522 RMS(Int)= 0.00205828 Iteration 2 RMS(Cart)= 0.00453830 RMS(Int)= 0.00094382 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00094382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094382 ClnCor: largest displacement from symmetrization is 1.38D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66296 0.00010 0.00003 -0.00018 0.00036 2.66331 R2 2.82964 -0.00005 -0.00013 -0.00020 -0.00053 2.82911 R3 2.29911 -0.00001 0.00012 -0.00006 0.00006 2.29917 R4 2.66296 0.00010 0.00003 -0.00018 0.00036 2.66331 R5 2.82964 -0.00005 -0.00013 -0.00020 -0.00053 2.82911 R6 2.29911 -0.00001 0.00012 -0.00006 0.00006 2.29917 R7 2.54873 -0.00009 0.00100 -0.00034 -0.00038 2.54835 R8 2.06102 0.00002 -0.00008 -0.00002 -0.00036 2.06066 R9 2.06102 0.00002 -0.00008 -0.00002 -0.00036 2.06066 R10 4.99871 -0.00007 -0.04880 -0.02596 -0.07472 4.92399 R11 4.99871 -0.00007 -0.04880 -0.02596 -0.07472 4.92399 R12 2.53587 0.00001 -0.00008 -0.00014 -0.00028 2.53559 R13 2.07928 -0.00002 0.00005 -0.00004 0.00002 2.07929 R14 2.73684 -0.00015 0.00062 -0.00028 0.00022 2.73706 R15 2.08112 -0.00002 0.00012 -0.00001 0.00011 2.08123 R16 2.80119 -0.00020 0.00089 0.00017 0.00111 2.80231 R17 2.53587 0.00001 -0.00008 -0.00014 -0.00028 2.53559 R18 2.07928 -0.00002 0.00005 -0.00004 0.00002 2.07929 R19 2.08112 -0.00002 0.00012 -0.00001 0.00011 2.08123 R20 2.80119 -0.00020 0.00089 0.00017 0.00111 2.80231 R21 2.12727 -0.00012 0.00022 -0.00005 0.00031 2.12758 R22 2.12590 0.00028 -0.00103 -0.00005 -0.00108 2.12482 R23 2.87565 0.00003 0.00070 -0.00087 0.00037 2.87602 R24 2.12727 -0.00012 0.00022 -0.00005 0.00031 2.12758 R25 2.12590 0.00028 -0.00103 -0.00005 -0.00108 2.12482 A1 1.88977 -0.00002 -0.00021 0.00019 -0.00054 1.88923 A2 2.04288 -0.00010 0.00058 -0.00021 0.00063 2.04351 A3 2.35054 0.00012 -0.00037 0.00001 -0.00010 2.35044 A4 1.87624 -0.00004 0.00046 -0.00029 0.00037 1.87661 A5 1.88977 -0.00002 -0.00021 0.00019 -0.00054 1.88923 A6 2.04288 -0.00010 0.00058 -0.00021 0.00063 2.04351 A7 2.35054 0.00012 -0.00037 0.00001 -0.00010 2.35044 A8 1.88450 0.00004 -0.00003 -0.00005 0.00035 1.88484 A9 2.12365 0.00009 0.00272 0.00040 0.00601 2.12967 A10 2.27503 -0.00013 -0.00269 -0.00035 -0.00636 2.26867 A11 1.88450 0.00004 -0.00003 -0.00005 0.00035 1.88484 A12 2.12365 0.00009 0.00272 0.00040 0.00601 2.12967 A13 2.27503 -0.00013 -0.00269 -0.00035 -0.00636 2.26867 A14 2.27091 0.00017 0.04097 0.01196 0.04760 2.31851 A15 2.27091 0.00017 0.04097 0.01196 0.04760 2.31851 A16 2.12684 0.00000 0.00014 0.00009 0.00025 2.12709 A17 2.10636 0.00002 -0.00016 -0.00007 -0.00026 2.10610 A18 2.04999 -0.00001 0.00002 -0.00002 0.00001 2.05000 A19 2.11877 -0.00002 0.00049 -0.00004 0.00037 2.11914 A20 2.15350 -0.00004 0.00044 0.00007 0.00067 2.15417 A21 2.01091 0.00005 -0.00093 -0.00003 -0.00103 2.00987 A22 2.10636 0.00002 -0.00016 -0.00007 -0.00026 2.10610 A23 2.04999 -0.00001 0.00002 -0.00002 0.00001 2.05000 A24 2.12684 0.00000 0.00014 0.00009 0.00025 2.12709 A25 2.11877 -0.00002 0.00049 -0.00004 0.00037 2.11914 A26 2.15350 -0.00004 0.00044 0.00007 0.00067 2.15417 A27 2.01091 0.00005 -0.00093 -0.00003 -0.00103 2.00987 A28 1.88436 0.00007 -0.00154 0.00045 -0.00095 1.88341 A29 1.88471 0.00002 -0.00184 0.00006 -0.00197 1.88274 A30 2.02329 0.00002 -0.00032 0.00000 -0.00051 2.02278 A31 1.85881 -0.00011 0.00285 0.00013 0.00314 1.86194 A32 1.90448 -0.00002 0.00210 -0.00012 0.00163 1.90610 A33 1.90138 0.00002 -0.00097 -0.00050 -0.00101 1.90037 A34 2.40748 -0.00014 -0.02252 -0.01140 -0.03532 2.37216 A35 2.02329 0.00002 -0.00032 0.00000 -0.00051 2.02278 A36 1.88436 0.00007 -0.00154 0.00045 -0.00095 1.88341 A37 1.88471 0.00002 -0.00184 0.00006 -0.00197 1.88274 A38 1.90448 -0.00002 0.00210 -0.00012 0.00163 1.90610 A39 1.90138 0.00002 -0.00097 -0.00050 -0.00101 1.90037 A40 1.85881 -0.00011 0.00285 0.00013 0.00314 1.86194 A41 2.40748 -0.00014 -0.02252 -0.01140 -0.03532 2.37216 D1 0.00298 -0.00012 0.00438 -0.00011 0.00426 0.00724 D2 -3.13998 -0.00001 0.00157 0.00002 0.00156 -3.13841 D3 -0.00185 0.00007 -0.00272 0.00007 -0.00265 -0.00450 D4 3.13595 0.00007 -0.00296 -0.00018 -0.00319 3.13276 D5 3.14145 -0.00007 0.00080 -0.00009 0.00073 -3.14101 D6 -0.00393 -0.00007 0.00056 -0.00034 0.00019 -0.00374 D7 -0.00298 0.00012 -0.00438 0.00011 -0.00426 -0.00724 D8 3.13998 0.00001 -0.00157 -0.00002 -0.00156 3.13841 D9 0.00185 -0.00007 0.00272 -0.00007 0.00265 0.00450 D10 -3.13595 -0.00007 0.00296 0.00018 0.00319 -3.13276 D11 -3.14145 0.00007 -0.00080 0.00009 -0.00073 3.14101 D12 0.00393 0.00007 -0.00056 0.00034 -0.00019 0.00374 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13736 0.00001 0.00025 0.00027 0.00056 -3.13680 D15 3.13736 -0.00001 -0.00025 -0.00027 -0.00056 3.13680 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.63879 0.00003 0.12123 0.04008 0.16140 2.80019 D18 -0.49808 0.00003 0.12151 0.04038 0.16205 -0.33603 D19 -2.63879 -0.00003 -0.12123 -0.04008 -0.16140 -2.80019 D20 0.49808 -0.00003 -0.12151 -0.04038 -0.16205 0.33603 D21 -0.80063 -0.00003 -0.09090 -0.03390 -0.12583 -0.92646 D22 0.80063 0.00003 0.09090 0.03390 0.12583 0.92646 D23 -0.00507 0.00008 -0.00513 -0.00047 -0.00566 -0.01073 D24 3.13180 0.00007 -0.00546 -0.00006 -0.00558 3.12622 D25 3.13629 0.00007 -0.00778 -0.00088 -0.00885 3.12745 D26 -0.01002 0.00007 -0.00811 -0.00047 -0.00877 -0.01878 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14138 0.00000 0.00253 0.00039 0.00305 -3.13833 D29 3.14138 0.00000 -0.00253 -0.00039 -0.00305 3.13833 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00958 -0.00006 0.00775 0.00045 0.00838 0.01796 D32 2.15138 -0.00003 0.00907 0.00064 0.00942 2.16079 D33 -2.12843 -0.00012 0.01069 0.00105 0.01160 -2.11683 D34 -3.13647 -0.00007 0.00745 0.00083 0.00846 -3.12801 D35 -0.99467 -0.00004 0.00877 0.00103 0.00950 -0.98517 D36 1.00871 -0.00012 0.01038 0.00144 0.01168 1.02038 D37 -3.13629 -0.00007 0.00778 0.00088 0.00885 -3.12745 D38 0.01002 -0.00007 0.00811 0.00047 0.00877 0.01878 D39 0.00507 -0.00008 0.00513 0.00047 0.00566 0.01073 D40 -3.13180 -0.00007 0.00546 0.00006 0.00558 -3.12622 D41 -2.15138 0.00003 -0.00907 -0.00064 -0.00942 -2.16079 D42 2.12843 0.00012 -0.01069 -0.00105 -0.01160 2.11683 D43 -0.00958 0.00006 -0.00775 -0.00045 -0.00838 -0.01796 D44 0.99467 0.00004 -0.00877 -0.00103 -0.00950 0.98517 D45 -1.00871 0.00012 -0.01038 -0.00144 -0.01168 -1.02038 D46 3.13647 0.00007 -0.00745 -0.00083 -0.00846 3.12801 D47 0.87854 -0.00001 -0.01047 -0.00783 -0.01741 0.86113 D48 2.89895 -0.00001 -0.01191 -0.00747 -0.01858 2.88037 D49 -1.33432 -0.00006 -0.01042 -0.00805 -0.01722 -1.35154 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13117 -0.00009 0.00061 -0.00050 0.00033 -2.13084 D52 2.12919 0.00005 -0.00342 -0.00031 -0.00375 2.12544 D53 2.13117 0.00009 -0.00061 0.00050 -0.00033 2.13084 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02283 0.00014 -0.00402 0.00018 -0.00408 -2.02690 D56 -2.12919 -0.00005 0.00342 0.00031 0.00375 -2.12544 D57 2.02283 -0.00014 0.00402 -0.00018 0.00408 2.02690 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.87854 0.00001 0.01047 0.00783 0.01741 -0.86113 D60 1.33432 0.00006 0.01042 0.00805 0.01722 1.35154 D61 -2.89895 0.00001 0.01191 0.00747 0.01858 -2.88037 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.254542 0.001800 NO RMS Displacement 0.050394 0.001200 NO Predicted change in Energy=-1.773198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113694 -0.882185 0.000090 2 8 0 -0.218316 -1.708746 -1.136641 3 6 0 -0.113694 -0.882185 -2.273372 4 6 0 0.054888 0.531679 -1.810905 5 6 0 0.054888 0.531679 -0.462377 6 1 0 0.149837 1.361787 -2.511619 7 1 0 0.149837 1.361787 0.238337 8 8 0 -0.178868 -1.424515 -3.360528 9 8 0 -0.178868 -1.424515 1.087246 10 6 0 -3.377322 3.841319 -1.860836 11 6 0 -2.276337 4.187349 -2.545273 12 1 0 -4.307819 3.545531 -2.368159 13 1 0 -2.258602 4.178988 -3.646439 14 6 0 -3.377322 3.841319 -0.412446 15 6 0 -2.276337 4.187349 0.271991 16 1 0 -4.307819 3.545531 0.094877 17 1 0 -2.258602 4.178988 1.373157 18 6 0 -1.010872 4.609443 -0.375680 19 1 0 -0.190101 3.933675 -0.005205 20 1 0 -0.765532 5.644662 -0.011780 21 6 0 -1.010872 4.609443 -1.897602 22 1 0 -0.190101 3.933675 -2.268077 23 1 0 -0.765532 5.644662 -2.261502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409364 0.000000 3 C 2.273463 1.409364 0.000000 4 C 2.303722 2.355584 1.497100 0.000000 5 C 1.497100 2.355584 2.303722 1.348528 0.000000 6 H 3.378393 3.384416 2.271919 1.090456 2.213027 7 H 2.271919 3.384416 3.378393 2.213027 1.090456 8 O 3.404721 2.242324 1.216666 2.506525 3.504371 9 O 1.216666 2.242324 3.404721 3.504371 2.506525 10 C 6.035380 6.427052 5.756123 4.768257 4.968850 11 C 6.070920 6.401846 5.518254 4.397480 4.810092 12 H 6.542473 6.771122 6.099536 5.331702 5.634583 13 H 6.596460 6.717683 5.665811 4.693004 5.365944 14 C 5.756123 6.427052 6.035380 4.968850 4.768257 15 C 5.518254 6.401846 6.070920 4.810092 4.397480 16 H 6.099536 6.771122 6.542473 5.634583 5.331702 17 H 5.665811 6.717683 6.596460 5.365944 4.693004 18 C 5.577105 6.413011 5.879127 4.452400 4.215627 19 H 4.816469 5.754812 5.323808 3.859294 3.441308 20 H 6.559326 7.459045 6.938257 5.482019 5.197953 21 C 5.879127 6.413011 5.577105 4.215627 4.452400 22 H 5.323808 5.754812 4.816469 3.441308 3.859294 23 H 6.938257 7.459045 6.559326 5.197953 5.482019 6 7 8 9 10 6 H 0.000000 7 H 2.749956 0.000000 8 O 2.931240 4.563261 0.000000 9 O 4.563261 2.931240 4.447774 0.000000 10 C 4.360327 4.795358 6.340993 6.830103 0.000000 11 C 3.724413 4.649582 6.046241 7.006253 1.341775 12 H 4.965885 5.606537 6.537154 7.327306 1.100315 13 H 3.876212 5.369236 5.983835 7.624455 2.133995 14 C 4.795358 4.360327 6.830103 6.340993 1.448390 15 C 4.649582 3.724413 7.006253 6.046241 2.425048 16 H 5.606537 4.965885 7.327306 6.537154 2.185893 17 H 5.369236 3.876212 7.624455 5.983835 3.438643 18 C 4.056692 3.503074 6.783081 6.264265 2.897549 19 H 3.607254 2.605663 6.322066 5.468434 3.689210 20 H 5.042828 4.386739 7.844204 7.178111 3.673214 21 C 3.503074 4.056692 6.264265 6.783081 2.488263 22 H 2.605663 3.607254 5.468434 6.322066 3.214460 23 H 4.386739 5.042828 7.178111 7.844204 3.199066 11 12 13 14 15 11 C 0.000000 12 H 2.137808 0.000000 13 H 1.101341 2.496910 0.000000 14 C 2.425048 2.185893 3.438643 0.000000 15 C 2.817264 3.392528 3.918479 1.341775 0.000000 16 H 3.392528 2.463036 4.312541 1.100315 2.137808 17 H 3.918479 4.312541 5.019597 2.133995 1.101341 18 C 2.546900 3.996467 3.527037 2.488263 1.482917 19 H 3.296767 4.763382 4.194933 3.214460 2.119804 20 H 3.290118 4.744120 4.193830 3.199066 2.118210 21 C 1.482917 3.496169 2.191017 2.897549 2.546900 22 H 2.119804 4.137182 2.497751 3.689210 3.296767 23 H 2.118210 4.118923 2.509086 3.673214 3.290118 16 17 18 19 20 16 H 0.000000 17 H 2.496910 0.000000 18 C 3.496169 2.191017 0.000000 19 H 4.137182 2.497751 1.125867 0.000000 20 H 4.118923 2.509086 1.124408 1.805170 0.000000 21 C 3.996467 3.527037 1.521922 2.170597 2.165224 22 H 4.763382 4.194933 2.170597 2.262871 2.889545 23 H 4.744120 4.193830 2.165224 2.889545 2.249722 21 22 23 21 C 0.000000 22 H 1.125867 0.000000 23 H 1.124408 1.805170 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000854 -2.637275 1.136731 2 8 0 -0.396578 -3.370453 0.000000 3 6 0 -0.000854 -2.637275 -1.136731 4 6 0 0.666369 -1.379402 -0.674264 5 6 0 0.666369 -1.379402 0.674264 6 1 0 1.054351 -0.639426 -1.374978 7 1 0 1.054351 -0.639426 1.374978 8 8 0 -0.257263 -3.119586 -2.223887 9 8 0 -0.257263 -3.119586 2.223887 10 6 0 -1.340974 2.945452 -0.724195 11 6 0 -0.189292 2.871055 -1.408632 12 1 0 -2.315522 3.005213 -1.231518 13 1 0 -0.175768 2.856859 -2.509798 14 6 0 -1.340974 2.945452 0.724195 15 6 0 -0.189292 2.871055 1.408632 16 1 0 -2.315522 3.005213 1.231518 17 1 0 -0.175768 2.856859 2.509798 18 6 0 1.143233 2.808271 0.760961 19 1 0 1.664995 1.881939 1.131436 20 1 0 1.745466 3.685303 1.124861 21 6 0 1.143233 2.808271 -0.760961 22 1 0 1.664995 1.881939 -1.131436 23 1 0 1.745466 3.685303 -1.124861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196777 0.3405999 0.3031108 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 413.6103144852 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000905 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=1.53D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.943843171828E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000626801 0.000431705 0.000227782 2 8 0.000526142 -0.000306650 0.000000000 3 6 -0.000626801 0.000431705 -0.000227782 4 6 0.000283058 -0.000059682 -0.000085678 5 6 0.000283058 -0.000059682 0.000085678 6 1 -0.000153573 -0.000001141 -0.000442514 7 1 -0.000153573 -0.000001141 0.000442514 8 8 0.000160945 -0.000155832 0.000240211 9 8 0.000160945 -0.000155832 -0.000240211 10 6 -0.000066241 -0.000055938 0.000310840 11 6 0.000630449 0.000176240 -0.000034540 12 1 0.000071678 -0.000122233 0.000015242 13 1 -0.000200483 0.000336948 0.000039768 14 6 -0.000066241 -0.000055938 -0.000310840 15 6 0.000630449 0.000176240 0.000034540 16 1 0.000071678 -0.000122233 -0.000015242 17 1 -0.000200483 0.000336948 -0.000039768 18 6 -0.001110324 -0.001221516 -0.000105063 19 1 0.000174387 0.000449937 -0.000272749 20 1 0.000573833 0.000374838 0.000413504 21 6 -0.001110324 -0.001221516 0.000105063 22 1 0.000174387 0.000449937 0.000272749 23 1 0.000573833 0.000374838 -0.000413504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221516 RMS 0.000403906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604138 RMS 0.000170710 Search for a local minimum. Step number 15 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -3.29D-05 DEPred=-1.77D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 1.4270D+00 1.1938D+00 Trust test= 1.85D+00 RLast= 3.98D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00019 0.00152 0.00386 0.00585 0.00992 Eigenvalues --- 0.01119 0.01357 0.01366 0.01494 0.01508 Eigenvalues --- 0.01621 0.01668 0.01886 0.02093 0.02108 Eigenvalues --- 0.02445 0.02450 0.03699 0.04423 0.04780 Eigenvalues --- 0.05013 0.07019 0.07569 0.07745 0.08752 Eigenvalues --- 0.10038 0.11001 0.11590 0.15956 0.16000 Eigenvalues --- 0.16000 0.16025 0.16297 0.18510 0.21199 Eigenvalues --- 0.21998 0.22547 0.25000 0.25151 0.26241 Eigenvalues --- 0.29286 0.29311 0.30950 0.31171 0.31213 Eigenvalues --- 0.32889 0.33491 0.33506 0.33550 0.33572 Eigenvalues --- 0.33892 0.34012 0.34600 0.35637 0.37708 Eigenvalues --- 0.42921 0.43528 0.53226 0.53577 0.57518 Eigenvalues --- 0.70238 0.96567 1.04820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.49682131D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47437 -1.33452 0.22703 1.86133 -1.22820 Iteration 1 RMS(Cart)= 0.02209958 RMS(Int)= 0.00045161 Iteration 2 RMS(Cart)= 0.00109562 RMS(Int)= 0.00009651 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00009651 ClnCor: largest displacement from symmetrization is 2.99D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66331 0.00002 0.00013 -0.00036 -0.00019 2.66312 R2 2.82911 -0.00008 -0.00027 -0.00027 -0.00056 2.82855 R3 2.29917 -0.00015 -0.00001 -0.00008 -0.00009 2.29908 R4 2.66331 0.00002 0.00013 -0.00036 -0.00019 2.66312 R5 2.82911 -0.00008 -0.00027 -0.00027 -0.00056 2.82855 R6 2.29917 -0.00015 -0.00001 -0.00008 -0.00009 2.29908 R7 2.54835 0.00045 -0.00046 0.00204 0.00151 2.54985 R8 2.06066 0.00015 -0.00013 0.00033 0.00020 2.06086 R9 2.06066 0.00015 -0.00013 0.00033 0.00020 2.06086 R10 4.92399 -0.00006 -0.01721 -0.03608 -0.05329 4.87070 R11 4.92399 -0.00006 -0.01721 -0.03608 -0.05329 4.87070 R12 2.53559 0.00008 0.00006 -0.00010 -0.00004 2.53554 R13 2.07929 -0.00003 0.00003 -0.00002 0.00001 2.07931 R14 2.73706 -0.00024 0.00012 0.00009 0.00022 2.73728 R15 2.08123 -0.00005 0.00005 -0.00001 0.00004 2.08127 R16 2.80231 -0.00051 0.00028 -0.00030 -0.00002 2.80229 R17 2.53559 0.00008 0.00006 -0.00010 -0.00004 2.53554 R18 2.07929 -0.00003 0.00003 -0.00002 0.00001 2.07931 R19 2.08123 -0.00005 0.00005 -0.00001 0.00004 2.08127 R20 2.80231 -0.00051 0.00028 -0.00030 -0.00002 2.80229 R21 2.12758 -0.00028 0.00012 -0.00023 -0.00011 2.12747 R22 2.12482 0.00060 -0.00007 -0.00027 -0.00034 2.12449 R23 2.87602 0.00007 0.00024 -0.00026 -0.00001 2.87601 R24 2.12758 -0.00028 0.00012 -0.00023 -0.00011 2.12747 R25 2.12482 0.00060 -0.00007 -0.00027 -0.00034 2.12449 A1 1.88923 0.00006 -0.00019 0.00029 0.00005 1.88928 A2 2.04351 -0.00029 0.00008 -0.00036 -0.00026 2.04324 A3 2.35044 0.00023 0.00011 0.00007 0.00021 2.35065 A4 1.87661 0.00001 0.00004 0.00021 0.00028 1.87688 A5 1.88923 0.00006 -0.00019 0.00029 0.00005 1.88928 A6 2.04351 -0.00029 0.00008 -0.00036 -0.00026 2.04324 A7 2.35044 0.00023 0.00011 0.00007 0.00021 2.35065 A8 1.88484 -0.00007 0.00017 -0.00039 -0.00019 1.88465 A9 2.12967 -0.00010 0.00166 0.00030 0.00222 2.13189 A10 2.26867 0.00017 -0.00183 0.00009 -0.00204 2.26663 A11 1.88484 -0.00007 0.00017 -0.00039 -0.00019 1.88465 A12 2.12967 -0.00010 0.00166 0.00030 0.00222 2.13189 A13 2.26867 0.00017 -0.00183 0.00009 -0.00204 2.26663 A14 2.31851 -0.00027 0.00704 0.00947 0.01597 2.33448 A15 2.31851 -0.00027 0.00704 0.00947 0.01597 2.33448 A16 2.12709 -0.00002 0.00001 0.00002 0.00003 2.12712 A17 2.10610 0.00003 -0.00004 -0.00003 -0.00006 2.10603 A18 2.05000 -0.00001 0.00002 0.00001 0.00004 2.05003 A19 2.11914 -0.00004 -0.00002 0.00021 0.00018 2.11932 A20 2.15417 -0.00010 0.00011 -0.00005 0.00006 2.15423 A21 2.00987 0.00014 -0.00009 -0.00016 -0.00025 2.00963 A22 2.10610 0.00003 -0.00004 -0.00003 -0.00006 2.10603 A23 2.05000 -0.00001 0.00002 0.00001 0.00004 2.05003 A24 2.12709 -0.00002 0.00001 0.00002 0.00003 2.12712 A25 2.11914 -0.00004 -0.00002 0.00021 0.00018 2.11932 A26 2.15417 -0.00010 0.00011 -0.00005 0.00006 2.15423 A27 2.00987 0.00014 -0.00009 -0.00016 -0.00025 2.00963 A28 1.88341 0.00006 0.00010 -0.00116 -0.00098 1.88244 A29 1.88274 0.00006 -0.00025 -0.00001 -0.00030 1.88244 A30 2.02278 0.00007 -0.00009 0.00008 -0.00002 2.02277 A31 1.86194 -0.00027 0.00025 0.00040 0.00069 1.86263 A32 1.90610 0.00005 0.00001 0.00111 0.00097 1.90707 A33 1.90037 -0.00001 0.00002 -0.00040 -0.00032 1.90005 A34 2.37216 -0.00005 -0.00837 -0.01730 -0.02585 2.34630 A35 2.02278 0.00007 -0.00009 0.00008 -0.00002 2.02277 A36 1.88341 0.00006 0.00010 -0.00116 -0.00098 1.88244 A37 1.88274 0.00006 -0.00025 -0.00001 -0.00030 1.88244 A38 1.90610 0.00005 0.00001 0.00111 0.00097 1.90707 A39 1.90037 -0.00001 0.00002 -0.00040 -0.00032 1.90005 A40 1.86194 -0.00027 0.00025 0.00040 0.00069 1.86263 A41 2.37216 -0.00005 -0.00837 -0.01730 -0.02585 2.34630 D1 0.00724 -0.00025 0.00037 0.00020 0.00056 0.00781 D2 -3.13841 0.00000 0.00015 -0.00016 -0.00002 -3.13843 D3 -0.00450 0.00015 -0.00023 -0.00012 -0.00035 -0.00485 D4 3.13276 0.00015 -0.00022 -0.00112 -0.00137 3.13140 D5 -3.14101 -0.00015 0.00004 0.00033 0.00038 -3.14063 D6 -0.00374 -0.00015 0.00005 -0.00067 -0.00064 -0.00438 D7 -0.00724 0.00025 -0.00037 -0.00020 -0.00056 -0.00781 D8 3.13841 0.00000 -0.00015 0.00016 0.00002 3.13843 D9 0.00450 -0.00015 0.00023 0.00012 0.00035 0.00485 D10 -3.13276 -0.00015 0.00022 0.00112 0.00137 -3.13140 D11 3.14101 0.00015 -0.00004 -0.00033 -0.00038 3.14063 D12 0.00374 0.00015 -0.00005 0.00067 0.00064 0.00438 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13680 0.00000 -0.00002 0.00111 0.00111 -3.13570 D15 3.13680 0.00000 0.00002 -0.00111 -0.00111 3.13570 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.80019 0.00004 0.03183 0.05146 0.08334 2.88353 D18 -0.33603 0.00004 0.03181 0.05270 0.08459 -0.25144 D19 -2.80019 -0.00004 -0.03183 -0.05146 -0.08334 -2.88353 D20 0.33603 -0.00004 -0.03181 -0.05270 -0.08459 0.25144 D21 -0.92646 -0.00013 -0.02618 -0.04410 -0.07023 -0.99669 D22 0.92646 0.00013 0.02618 0.04410 0.07023 0.99669 D23 -0.01073 0.00014 -0.00057 0.00006 -0.00053 -0.01126 D24 3.12622 0.00012 -0.00013 -0.00098 -0.00112 3.12510 D25 3.12745 0.00017 -0.00112 0.00048 -0.00068 3.12677 D26 -0.01878 0.00015 -0.00068 -0.00055 -0.00128 -0.02006 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.13833 -0.00002 0.00053 -0.00041 0.00015 -3.13818 D29 3.13833 0.00002 -0.00053 0.00041 -0.00015 3.13818 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.01796 -0.00014 0.00065 0.00053 0.00122 0.01918 D32 2.16079 0.00003 0.00068 0.00112 0.00171 2.16251 D33 -2.11683 -0.00022 0.00089 0.00101 0.00188 -2.11495 D34 -3.12801 -0.00016 0.00107 -0.00045 0.00066 -3.12734 D35 -0.98517 0.00001 0.00109 0.00015 0.00116 -0.98402 D36 1.02038 -0.00024 0.00131 0.00003 0.00132 1.02170 D37 -3.12745 -0.00017 0.00112 -0.00048 0.00068 -3.12677 D38 0.01878 -0.00015 0.00068 0.00055 0.00128 0.02006 D39 0.01073 -0.00014 0.00057 -0.00006 0.00053 0.01126 D40 -3.12622 -0.00012 0.00013 0.00098 0.00112 -3.12510 D41 -2.16079 -0.00003 -0.00068 -0.00112 -0.00171 -2.16251 D42 2.11683 0.00022 -0.00089 -0.00101 -0.00188 2.11495 D43 -0.01796 0.00014 -0.00065 -0.00053 -0.00122 -0.01918 D44 0.98517 -0.00001 -0.00109 -0.00015 -0.00116 0.98402 D45 -1.02038 0.00024 -0.00131 -0.00003 -0.00132 -1.02170 D46 3.12801 0.00016 -0.00107 0.00045 -0.00066 3.12734 D47 0.86113 0.00002 -0.00439 -0.00972 -0.01404 0.84709 D48 2.88037 -0.00002 -0.00452 -0.01009 -0.01451 2.86587 D49 -1.35154 -0.00015 -0.00435 -0.00976 -0.01400 -1.36554 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13084 -0.00018 -0.00007 0.00060 0.00054 -2.13031 D52 2.12544 0.00012 -0.00039 -0.00027 -0.00065 2.12479 D53 2.13084 0.00018 0.00007 -0.00060 -0.00054 2.13031 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02690 0.00029 -0.00031 -0.00087 -0.00119 -2.02809 D56 -2.12544 -0.00012 0.00039 0.00027 0.00065 -2.12479 D57 2.02690 -0.00029 0.00031 0.00087 0.00119 2.02809 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.86113 -0.00002 0.00439 0.00972 0.01404 -0.84709 D60 1.35154 0.00015 0.00435 0.00976 0.01400 1.36554 D61 -2.88037 0.00002 0.00452 0.01009 0.01451 -2.86587 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.130663 0.001800 NO RMS Displacement 0.022124 0.001200 NO Predicted change in Energy=-1.279315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105557 -0.877525 0.000126 2 8 0 -0.182458 -1.706907 -1.136641 3 6 0 -0.105557 -0.877525 -2.273408 4 6 0 0.014831 0.541060 -1.811303 5 6 0 0.014831 0.541060 -0.461979 6 1 0 0.080693 1.375490 -2.510383 7 1 0 0.080693 1.375490 0.237101 8 8 0 -0.152616 -1.422144 -3.360301 9 8 0 -0.152616 -1.422144 1.087019 10 6 0 -3.369461 3.838161 -1.860894 11 6 0 -2.267941 4.182569 -2.545244 12 1 0 -4.300339 3.543615 -2.368256 13 1 0 -2.249762 4.173654 -3.646420 14 6 0 -3.369461 3.838161 -0.412388 15 6 0 -2.267941 4.182569 0.271962 16 1 0 -4.300339 3.543615 0.094974 17 1 0 -2.249762 4.173654 1.373138 18 6 0 -1.002350 4.604288 -0.375682 19 1 0 -0.182462 3.928102 -0.004196 20 1 0 -0.757389 5.639543 -0.012179 21 6 0 -1.002350 4.604288 -1.897600 22 1 0 -0.182462 3.928102 -2.269086 23 1 0 -0.757389 5.639543 -2.261103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409265 0.000000 3 C 2.273535 1.409265 0.000000 4 C 2.303943 2.355302 1.496802 0.000000 5 C 1.496802 2.355302 2.303943 1.349325 0.000000 6 H 3.378375 3.384905 2.273087 1.090561 2.212819 7 H 2.273087 3.384905 3.378375 2.212819 1.090561 8 O 3.404599 2.242018 1.216618 2.506312 3.504637 9 O 1.216618 2.242018 3.404599 3.504637 2.506312 10 C 6.029441 6.436560 5.749864 4.725121 4.927603 11 C 6.062951 6.404634 5.509479 4.360082 4.776153 12 H 6.538495 6.785411 6.095218 5.286420 5.591952 13 H 6.588575 6.719653 5.656606 4.657443 5.335240 14 C 5.749864 6.436560 6.029441 4.927603 4.725121 15 C 5.509479 6.404634 6.062951 4.776153 4.360082 16 H 6.095218 6.785411 6.538495 5.591952 5.286420 17 H 5.656606 6.719653 6.588575 5.335240 4.657443 18 C 5.567382 6.409560 5.869913 4.427809 4.189502 19 H 4.806245 5.747674 5.315007 3.844037 3.423529 20 H 6.549597 7.454213 6.928941 5.461475 5.176213 21 C 5.869913 6.409560 5.567382 4.189502 4.427809 22 H 5.315007 5.747674 4.806245 3.423529 3.844037 23 H 6.928941 7.454213 6.549597 5.176213 5.461475 6 7 8 9 10 6 H 0.000000 7 H 2.747483 0.000000 8 O 2.933180 4.563166 0.000000 9 O 4.563166 2.933180 4.447321 0.000000 10 C 4.288373 4.729682 6.345638 6.834405 0.000000 11 C 3.660190 4.597523 6.045802 7.005765 1.341751 12 H 4.890236 5.539142 6.545726 7.334937 1.100322 13 H 3.814620 5.323765 5.982712 7.623413 2.134100 14 C 4.729682 4.288373 6.834405 6.345638 1.448506 15 C 4.597523 3.660190 7.005765 6.045802 2.425085 16 H 5.539142 4.890236 7.334937 6.545726 2.186026 17 H 5.323765 3.814620 7.623413 5.982712 3.438785 18 C 4.019337 3.460292 6.778487 6.259347 2.897589 19 H 3.586928 2.577461 6.315811 5.460474 3.689496 20 H 5.012540 4.352778 7.838565 7.172267 3.672280 21 C 3.460292 4.019337 6.259347 6.778487 2.488275 22 H 2.577461 3.586928 5.460474 6.315811 3.214292 23 H 4.352778 5.012540 7.172267 7.838565 3.198135 11 12 13 14 15 11 C 0.000000 12 H 2.137809 0.000000 13 H 1.101362 2.497102 0.000000 14 C 2.425085 2.186026 3.438785 0.000000 15 C 2.817206 3.392587 3.918434 1.341751 0.000000 16 H 3.392587 2.463229 4.312753 1.100322 2.137809 17 H 3.918434 4.312753 5.019557 2.134100 1.101362 18 C 2.546874 3.996512 3.526926 2.488275 1.482907 19 H 3.297106 4.763772 4.195214 3.214292 2.119019 20 H 3.289523 4.743048 4.193294 3.198135 2.117848 21 C 1.482907 3.496180 2.190857 2.897589 2.546874 22 H 2.119019 4.136977 2.496212 3.689496 3.297106 23 H 2.117848 4.117874 2.509006 3.672280 3.289523 16 17 18 19 20 16 H 0.000000 17 H 2.497102 0.000000 18 C 3.496180 2.190857 0.000000 19 H 4.136977 2.496212 1.125809 0.000000 20 H 4.117874 2.509006 1.124230 1.805446 0.000000 21 C 3.996512 3.526926 1.521919 2.171272 2.164849 22 H 4.763772 4.195214 2.171272 2.264891 2.890191 23 H 4.743048 4.193294 2.164849 2.890191 2.248924 21 22 23 21 C 0.000000 22 H 1.125809 0.000000 23 H 1.124230 1.805446 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000418 -2.634317 1.136767 2 8 0 -0.372209 -3.379675 0.000000 3 6 0 -0.000418 -2.634317 -1.136767 4 6 0 0.625109 -1.355414 -0.674662 5 6 0 0.625109 -1.355414 0.674662 6 1 0 0.988435 -0.601355 -1.373742 7 1 0 0.988435 -0.601355 1.373742 8 8 0 -0.241351 -3.125005 -2.223660 9 8 0 -0.241351 -3.125005 2.223660 10 6 0 -1.336857 2.942841 -0.724253 11 6 0 -0.185356 2.865343 -1.408603 12 1 0 -2.311238 3.005080 -1.231615 13 1 0 -0.171634 2.850454 -2.509779 14 6 0 -1.336857 2.942841 0.724253 15 6 0 -0.185356 2.865343 1.408603 16 1 0 -2.311238 3.005080 1.231615 17 1 0 -0.171634 2.850454 2.509779 18 6 0 1.147075 2.800550 0.760959 19 1 0 1.666740 1.873516 1.132445 20 1 0 1.750030 3.677022 1.124462 21 6 0 1.147075 2.800550 -0.760959 22 1 0 1.666740 1.873516 -1.132445 23 1 0 1.750030 3.677022 -1.124462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262158 0.3416629 0.3035568 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 413.9211420158 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000264 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=1.33D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.944088747630E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672906 0.000506032 0.000251490 2 8 0.000565305 -0.000465039 0.000000000 3 6 -0.000672906 0.000506032 -0.000251490 4 6 0.000266693 0.000142828 0.000958822 5 6 0.000266693 0.000142828 -0.000958822 6 1 -0.000120743 -0.000151667 -0.000504005 7 1 -0.000120743 -0.000151667 0.000504005 8 8 0.000179647 -0.000214400 0.000070408 9 8 0.000179647 -0.000214400 -0.000070408 10 6 -0.000095147 -0.000065365 0.000401683 11 6 0.000564830 0.000225147 -0.000056218 12 1 0.000077998 -0.000135591 0.000025311 13 1 -0.000228633 0.000340222 0.000042541 14 6 -0.000095147 -0.000065365 -0.000401683 15 6 0.000564830 0.000225147 0.000056218 16 1 0.000077998 -0.000135591 -0.000025311 17 1 -0.000228633 0.000340222 -0.000042541 18 6 -0.001190538 -0.001352609 -0.000129620 19 1 0.000284977 0.000480048 -0.000358474 20 1 0.000651170 0.000457875 0.000472343 21 6 -0.001190538 -0.001352609 0.000129620 22 1 0.000284977 0.000480048 0.000358474 23 1 0.000651170 0.000457875 -0.000472343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352609 RMS 0.000473313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716247 RMS 0.000182615 Search for a local minimum. Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -2.46D-05 DEPred=-1.28D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.0077D+00 6.4947D-01 Trust test= 1.92D+00 RLast= 2.16D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00017 0.00153 0.00412 0.00583 0.00992 Eigenvalues --- 0.01101 0.01190 0.01363 0.01503 0.01516 Eigenvalues --- 0.01621 0.01711 0.01885 0.02093 0.02108 Eigenvalues --- 0.02436 0.02460 0.03708 0.04395 0.04760 Eigenvalues --- 0.04960 0.06355 0.06950 0.07640 0.07745 Eigenvalues --- 0.09213 0.10103 0.10986 0.15974 0.16000 Eigenvalues --- 0.16000 0.16018 0.16110 0.18487 0.21163 Eigenvalues --- 0.21998 0.22555 0.25000 0.25078 0.25432 Eigenvalues --- 0.29339 0.29414 0.30950 0.31089 0.31213 Eigenvalues --- 0.32889 0.33491 0.33502 0.33550 0.33565 Eigenvalues --- 0.33892 0.34072 0.34262 0.34757 0.37089 Eigenvalues --- 0.41743 0.42921 0.47104 0.53577 0.60556 Eigenvalues --- 0.73324 0.96567 1.04688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.26096222D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.20426 -2.21247 -2.80519 0.00000 2.81339 Iteration 1 RMS(Cart)= 0.07469058 RMS(Int)= 0.00381886 Iteration 2 RMS(Cart)= 0.00106696 RMS(Int)= 0.00375920 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00375920 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00375920 ClnCor: largest displacement from symmetrization is 6.81D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66312 0.00012 0.00019 0.00043 -0.00141 2.66172 R2 2.82855 0.00002 -0.00145 0.00051 -0.00016 2.82838 R3 2.29908 0.00003 -0.00026 0.00050 0.00024 2.29931 R4 2.66312 0.00012 0.00019 0.00043 -0.00141 2.66172 R5 2.82855 0.00002 -0.00145 0.00051 -0.00016 2.82838 R6 2.29908 0.00003 -0.00026 0.00050 0.00024 2.29931 R7 2.54985 -0.00039 0.00267 -0.00262 0.00483 2.55468 R8 2.06086 0.00008 0.00080 -0.00035 0.00193 2.06279 R9 2.06086 0.00008 0.00080 -0.00035 0.00193 2.06279 R10 4.87070 -0.00004 -0.08057 -0.04124 -0.12205 4.74864 R11 4.87070 -0.00004 -0.08057 -0.04124 -0.12205 4.74864 R12 2.53554 0.00011 0.00044 0.00001 0.00080 2.53634 R13 2.07931 -0.00004 0.00000 -0.00005 -0.00006 2.07925 R14 2.73728 -0.00034 -0.00030 -0.00036 0.00003 2.73731 R15 2.08127 -0.00005 -0.00009 0.00000 -0.00010 2.08118 R16 2.80229 -0.00041 -0.00222 0.00074 -0.00178 2.80051 R17 2.53554 0.00011 0.00044 0.00001 0.00080 2.53634 R18 2.07931 -0.00004 0.00000 -0.00005 -0.00006 2.07925 R19 2.08127 -0.00005 -0.00009 0.00000 -0.00010 2.08118 R20 2.80229 -0.00041 -0.00222 0.00074 -0.00178 2.80051 R21 2.12747 -0.00023 -0.00049 0.00043 -0.00080 2.12667 R22 2.12449 0.00072 0.00165 0.00051 0.00217 2.12665 R23 2.87601 0.00004 -0.00011 -0.00016 -0.00322 2.87279 R24 2.12747 -0.00023 -0.00049 0.00043 -0.00080 2.12667 R25 2.12449 0.00072 0.00165 0.00051 0.00217 2.12665 A1 1.88928 0.00003 0.00005 -0.00008 0.00214 1.89142 A2 2.04324 -0.00025 -0.00210 0.00032 -0.00286 2.04039 A3 2.35065 0.00023 0.00205 -0.00024 0.00073 2.35138 A4 1.87688 -0.00017 0.00028 -0.00061 -0.00104 1.87585 A5 1.88928 0.00003 0.00005 -0.00008 0.00214 1.89142 A6 2.04324 -0.00025 -0.00210 0.00032 -0.00286 2.04039 A7 2.35065 0.00023 0.00205 -0.00024 0.00073 2.35138 A8 1.88465 0.00006 -0.00019 0.00038 -0.00160 1.88305 A9 2.13189 -0.00028 0.00197 -0.00125 -0.01109 2.12079 A10 2.26663 0.00023 -0.00179 0.00089 0.01270 2.27933 A11 1.88465 0.00006 -0.00019 0.00038 -0.00160 1.88305 A12 2.13189 -0.00028 0.00197 -0.00125 -0.01109 2.12079 A13 2.26663 0.00023 -0.00179 0.00089 0.01270 2.27933 A14 2.33448 -0.00030 -0.04917 0.00845 -0.01966 2.31482 A15 2.33448 -0.00030 -0.04917 0.00845 -0.01966 2.31482 A16 2.12712 -0.00001 -0.00035 0.00007 -0.00033 2.12679 A17 2.10603 0.00004 0.00033 0.00005 0.00048 2.10651 A18 2.05003 -0.00003 0.00002 -0.00012 -0.00015 2.04988 A19 2.11932 -0.00007 -0.00053 -0.00023 -0.00030 2.11902 A20 2.15423 -0.00009 -0.00098 0.00003 -0.00185 2.15238 A21 2.00963 0.00016 0.00150 0.00020 0.00215 2.01178 A22 2.10603 0.00004 0.00033 0.00005 0.00048 2.10651 A23 2.05003 -0.00003 0.00002 -0.00012 -0.00015 2.04988 A24 2.12712 -0.00001 -0.00035 0.00007 -0.00033 2.12679 A25 2.11932 -0.00007 -0.00053 -0.00023 -0.00030 2.11902 A26 2.15423 -0.00009 -0.00098 0.00003 -0.00185 2.15238 A27 2.00963 0.00016 0.00150 0.00020 0.00215 2.01178 A28 1.88244 0.00017 -0.00007 0.00190 0.00259 1.88502 A29 1.88244 0.00005 0.00424 -0.00043 0.00425 1.88670 A30 2.02277 0.00005 0.00072 -0.00012 0.00153 2.02430 A31 1.86263 -0.00030 -0.00548 -0.00071 -0.00627 1.85637 A32 1.90707 -0.00003 -0.00302 0.00009 -0.00369 1.90338 A33 1.90005 0.00002 0.00301 -0.00078 0.00092 1.90097 A34 2.34630 -0.00001 -0.03604 -0.02195 -0.05382 2.29249 A35 2.02277 0.00005 0.00072 -0.00012 0.00153 2.02430 A36 1.88244 0.00017 -0.00007 0.00190 0.00259 1.88502 A37 1.88244 0.00005 0.00424 -0.00043 0.00425 1.88670 A38 1.90707 -0.00003 -0.00302 0.00009 -0.00369 1.90338 A39 1.90005 0.00002 0.00301 -0.00078 0.00092 1.90097 A40 1.86263 -0.00030 -0.00548 -0.00071 -0.00627 1.85637 A41 2.34630 -0.00001 -0.03604 -0.02195 -0.05382 2.29249 D1 0.00781 -0.00026 -0.00897 0.00087 -0.00814 -0.00033 D2 -3.13843 0.00001 -0.00414 0.00132 -0.00289 -3.14132 D3 -0.00485 0.00016 0.00558 -0.00054 0.00506 0.00021 D4 3.13140 0.00019 0.00331 0.00210 0.00529 3.13669 D5 -3.14063 -0.00017 -0.00046 -0.00111 -0.00152 3.14104 D6 -0.00438 -0.00015 -0.00273 0.00153 -0.00129 -0.00566 D7 -0.00781 0.00026 0.00897 -0.00087 0.00814 0.00033 D8 3.13843 -0.00001 0.00414 -0.00132 0.00289 3.14132 D9 0.00485 -0.00016 -0.00558 0.00054 -0.00506 -0.00021 D10 -3.13140 -0.00019 -0.00331 -0.00210 -0.00529 -3.13669 D11 3.14063 0.00017 0.00046 0.00111 0.00152 -3.14104 D12 0.00438 0.00015 0.00273 -0.00153 0.00129 0.00566 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13570 -0.00003 0.00248 -0.00290 -0.00016 -3.13586 D15 3.13570 0.00003 -0.00248 0.00290 0.00016 3.13586 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.88353 0.00004 -0.05566 0.07458 0.01937 2.90289 D18 -0.25144 0.00001 -0.05287 0.07131 0.01915 -0.23230 D19 -2.88353 -0.00004 0.05566 -0.07458 -0.01937 -2.90289 D20 0.25144 -0.00001 0.05287 -0.07131 -0.01915 0.23230 D21 -0.99669 -0.00016 0.01217 -0.06138 -0.04400 -1.04069 D22 0.99669 0.00016 -0.01217 0.06138 0.04400 1.04069 D23 -0.01126 0.00015 0.01546 -0.00200 0.01353 0.00227 D24 3.12510 0.00013 0.01400 -0.00124 0.01284 3.13793 D25 3.12677 0.00016 0.02389 -0.00327 0.02086 -3.13556 D26 -0.02006 0.00014 0.02243 -0.00251 0.02017 0.00011 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.13818 -0.00001 -0.00807 0.00121 -0.00702 3.13799 D29 3.13818 0.00001 0.00807 -0.00121 0.00702 -3.13799 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.01918 -0.00014 -0.02145 0.00239 -0.01928 -0.00010 D32 2.16251 -0.00001 -0.02497 0.00392 -0.02103 2.14148 D33 -2.11495 -0.00024 -0.02925 0.00384 -0.02488 -2.13983 D34 -3.12734 -0.00015 -0.02283 0.00311 -0.01994 3.13590 D35 -0.98402 -0.00002 -0.02635 0.00464 -0.02169 -1.00571 D36 1.02170 -0.00025 -0.03063 0.00456 -0.02554 0.99617 D37 -3.12677 -0.00016 -0.02389 0.00327 -0.02086 3.13556 D38 0.02006 -0.00014 -0.02243 0.00251 -0.02017 -0.00011 D39 0.01126 -0.00015 -0.01546 0.00200 -0.01353 -0.00227 D40 -3.12510 -0.00013 -0.01400 0.00124 -0.01284 -3.13793 D41 -2.16251 0.00001 0.02497 -0.00392 0.02103 -2.14148 D42 2.11495 0.00024 0.02925 -0.00384 0.02488 2.13983 D43 -0.01918 0.00014 0.02145 -0.00239 0.01928 0.00010 D44 0.98402 0.00002 0.02635 -0.00464 0.02169 1.00571 D45 -1.02170 0.00025 0.03063 -0.00456 0.02554 -0.99617 D46 3.12734 0.00015 0.02283 -0.00311 0.01994 -3.13590 D47 0.84709 0.00002 -0.02891 -0.01210 -0.04449 0.80260 D48 2.86587 0.00001 -0.02680 -0.01203 -0.04147 2.82440 D49 -1.36554 -0.00015 -0.02775 -0.01330 -0.04570 -1.41124 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13031 -0.00024 0.00197 -0.00250 -0.00159 -2.13189 D52 2.12479 0.00012 0.00850 -0.00127 0.00741 2.13220 D53 2.13031 0.00024 -0.00197 0.00250 0.00159 2.13189 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02809 0.00036 0.00652 0.00123 0.00900 -2.01909 D56 -2.12479 -0.00012 -0.00850 0.00127 -0.00741 -2.13220 D57 2.02809 -0.00036 -0.00652 -0.00123 -0.00900 2.01909 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.84709 -0.00002 0.02891 0.01210 0.04449 -0.80260 D60 1.36554 0.00015 0.02775 0.01330 0.04570 1.41124 D61 -2.86587 -0.00001 0.02680 0.01203 0.04147 -2.82440 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.285480 0.001800 NO RMS Displacement 0.075253 0.001200 NO Predicted change in Energy=-5.501309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176717 -0.793713 -0.000907 2 8 0 -0.261757 -1.622450 -1.136641 3 6 0 -0.176717 -0.793713 -2.272375 4 6 0 -0.030857 0.623140 -1.812581 5 6 0 -0.030857 0.623140 -0.460701 6 1 0 0.049292 1.448110 -2.522897 7 1 0 0.049292 1.448110 0.249615 8 8 0 -0.232485 -1.340110 -3.358102 9 8 0 -0.232485 -1.340110 1.084820 10 6 0 -3.311429 3.727699 -1.860901 11 6 0 -2.228840 4.127759 -2.546021 12 1 0 -4.228524 3.392546 -2.368101 13 1 0 -2.217877 4.137856 -3.647231 14 6 0 -3.311429 3.727699 -0.412381 15 6 0 -2.228840 4.127759 0.272739 16 1 0 -4.228524 3.392546 0.094819 17 1 0 -2.217877 4.137856 1.373949 18 6 0 -0.979219 4.589405 -0.376533 19 1 0 -0.136172 3.940739 -0.009111 20 1 0 -0.759874 5.631154 -0.011679 21 6 0 -0.979219 4.589405 -1.896749 22 1 0 -0.136172 3.940739 -2.264171 23 1 0 -0.759874 5.631154 -2.261603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408519 0.000000 3 C 2.271467 1.408519 0.000000 4 C 2.304541 2.356456 1.496716 0.000000 5 C 1.496716 2.356456 2.304541 1.351881 0.000000 6 H 3.381905 3.383311 2.267071 1.091580 2.222533 7 H 2.267071 3.383311 3.381905 2.222533 1.091580 8 O 3.401825 2.239523 1.216743 2.506719 3.505702 9 O 1.216743 2.239523 3.401825 3.505702 2.506719 10 C 5.807681 6.200737 5.517145 4.516942 4.728741 11 C 5.908443 6.238643 5.339193 4.201359 4.632714 12 H 6.288521 6.511675 5.826754 5.059507 5.378493 13 H 6.463929 6.581078 5.511527 4.527938 5.224008 14 C 5.517145 6.200737 5.807681 4.728741 4.516942 15 C 5.339193 6.238643 5.908443 4.632714 4.201359 16 H 5.826754 6.511675 6.288521 5.378493 5.059507 17 H 5.511527 6.581078 6.463929 5.224008 4.527938 18 C 5.455553 6.299179 5.763348 4.323526 4.078937 19 H 4.734633 5.677690 5.247765 3.777573 3.349849 20 H 6.451287 7.357202 6.835915 5.371677 5.080678 21 C 5.763348 6.299179 5.455553 4.078937 4.323526 22 H 5.247765 5.677690 4.734633 3.349849 3.777573 23 H 6.835915 7.357202 6.451287 5.080678 5.371677 6 7 8 9 10 6 H 0.000000 7 H 2.772512 0.000000 8 O 2.924233 4.568281 0.000000 9 O 4.568281 2.924233 4.442922 0.000000 10 C 4.114512 4.576598 6.115897 6.621167 0.000000 11 C 3.517235 4.492882 5.877287 6.860469 1.342175 12 H 4.701543 5.378938 6.272676 7.091475 1.100292 13 H 3.693091 5.249781 5.833823 7.506144 2.134258 14 C 4.576598 4.114512 6.621167 6.115897 1.448520 15 C 4.492882 3.517235 6.860469 5.877287 2.425791 16 H 5.378938 4.701543 7.091475 6.272676 2.185916 17 H 5.249781 3.693091 7.506144 5.833823 3.439235 18 C 3.941123 3.364169 6.678811 6.152423 2.895702 19 H 3.544957 2.512875 6.253990 5.393824 3.681952 20 H 4.945587 4.268593 7.750820 7.076650 3.681466 21 C 3.364169 3.941123 6.152423 6.678811 2.486569 22 H 2.512875 3.544957 5.393824 6.253990 3.207845 23 H 4.268593 4.945587 7.076650 7.750820 3.208447 11 12 13 14 15 11 C 0.000000 12 H 2.137973 0.000000 13 H 1.101311 2.496870 0.000000 14 C 2.425791 2.185916 3.439235 0.000000 15 C 2.818759 3.393126 3.919998 1.342175 0.000000 16 H 3.393126 2.462919 4.312902 1.100292 2.137973 17 H 3.919998 4.312902 5.021180 2.134258 1.101311 18 C 2.545850 3.994596 3.526420 2.486569 1.481966 19 H 3.293956 4.755281 4.196221 3.207845 2.119830 20 H 3.292559 4.753485 4.192011 3.208447 2.121073 21 C 1.481966 3.494657 2.191428 2.895702 2.545850 22 H 2.119830 4.130214 2.507032 3.681952 3.293956 23 H 2.121073 4.129678 2.505130 3.681466 3.292559 16 17 18 19 20 16 H 0.000000 17 H 2.496870 0.000000 18 C 3.494657 2.191428 0.000000 19 H 4.130214 2.507032 1.125386 0.000000 20 H 4.129678 2.505130 1.125376 1.801808 0.000000 21 C 3.994596 3.526420 1.520217 2.166719 2.164912 22 H 4.755281 4.196221 2.166719 2.255059 2.884480 23 H 4.753485 4.192011 2.164912 2.884480 2.249925 21 22 23 21 C 0.000000 22 H 1.125386 0.000000 23 H 1.125376 1.801808 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012345 -2.552689 1.135734 2 8 0 -0.355520 -3.300159 0.000000 3 6 0 0.012345 -2.552689 -1.135734 4 6 0 0.641709 -1.274937 -0.675940 5 6 0 0.641709 -1.274937 0.675940 6 1 0 1.003679 -0.529299 -1.386256 7 1 0 1.003679 -0.529299 1.386256 8 8 0 -0.229912 -3.045611 -2.221461 9 8 0 -0.229912 -3.045611 2.221461 10 6 0 -1.354830 2.776515 -0.724260 11 6 0 -0.200688 2.775229 -1.409380 12 1 0 -2.331237 2.781121 -1.231460 13 1 0 -0.186898 2.780884 -2.510590 14 6 0 -1.354830 2.776515 0.724260 15 6 0 -0.200688 2.775229 1.409380 16 1 0 -2.331237 2.781121 1.231460 17 1 0 -0.186898 2.780884 2.510590 18 6 0 1.131479 2.773614 0.760108 19 1 0 1.696409 1.872309 1.127530 20 1 0 1.699329 3.674114 1.124962 21 6 0 1.131479 2.773614 -0.760108 22 1 0 1.696409 1.872309 -1.127530 23 1 0 1.699329 3.674114 -1.124962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248810 0.3614181 0.3192420 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.7490843343 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004972 Ang= -0.57 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=2.44D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.944408462098E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013057 -0.000054717 0.000768774 2 8 -0.000038679 -0.000509938 0.000000000 3 6 0.000013057 -0.000054717 -0.000768774 4 6 0.000093205 0.000194634 0.003736124 5 6 0.000093205 0.000194634 -0.003736124 6 1 -0.000124592 -0.000003468 0.000987040 7 1 -0.000124592 -0.000003468 -0.000987040 8 8 0.000009658 0.000079660 -0.000324230 9 8 0.000009658 0.000079660 0.000324230 10 6 0.000143608 0.000065630 0.000191349 11 6 -0.000211063 -0.000070964 0.000182552 12 1 -0.000004504 0.000007443 0.000012864 13 1 -0.000033268 0.000018887 0.000053897 14 6 0.000143608 0.000065630 -0.000191349 15 6 -0.000211063 -0.000070964 -0.000182552 16 1 -0.000004504 0.000007443 -0.000012864 17 1 -0.000033268 0.000018887 -0.000053897 18 6 -0.000205792 0.000082366 0.000905029 19 1 0.000322859 -0.000115032 0.000158641 20 1 0.000016170 0.000050530 0.000259924 21 6 -0.000205792 0.000082366 -0.000905029 22 1 0.000322859 -0.000115032 -0.000158641 23 1 0.000016170 0.000050530 -0.000259924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003736124 RMS 0.000703238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003832820 RMS 0.000427561 Search for a local minimum. Step number 17 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -3.20D-05 DEPred=-5.50D-05 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.0077D+00 7.5334D-01 Trust test= 5.81D-01 RLast= 2.51D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00016 0.00162 0.00449 0.00584 0.00787 Eigenvalues --- 0.00991 0.01136 0.01368 0.01509 0.01552 Eigenvalues --- 0.01624 0.01788 0.01890 0.02094 0.02108 Eigenvalues --- 0.02390 0.02475 0.03704 0.04393 0.04697 Eigenvalues --- 0.04923 0.05425 0.06949 0.07637 0.07755 Eigenvalues --- 0.09135 0.10491 0.10913 0.15981 0.16000 Eigenvalues --- 0.16000 0.16008 0.16059 0.18469 0.21196 Eigenvalues --- 0.22000 0.22565 0.25000 0.25062 0.25665 Eigenvalues --- 0.29457 0.29987 0.30950 0.30966 0.31210 Eigenvalues --- 0.32893 0.33491 0.33492 0.33550 0.33560 Eigenvalues --- 0.33903 0.33992 0.34448 0.34637 0.37073 Eigenvalues --- 0.41305 0.42920 0.49187 0.53581 0.62240 Eigenvalues --- 0.77776 0.96567 1.04682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.40431019D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.08616 2.96118 -1.22027 -8.67254 7.84547 Iteration 1 RMS(Cart)= 0.01855562 RMS(Int)= 0.00492637 Iteration 2 RMS(Cart)= 0.00096023 RMS(Int)= 0.00491030 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00491030 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00491030 ClnCor: largest displacement from symmetrization is 1.02D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66172 0.00058 0.00176 0.00031 -0.00058 2.66114 R2 2.82838 0.00039 -0.00106 0.00050 0.00045 2.82883 R3 2.29931 0.00025 -0.00054 0.00050 -0.00003 2.29928 R4 2.66172 0.00058 0.00176 0.00031 -0.00058 2.66114 R5 2.82838 0.00039 -0.00106 0.00050 0.00045 2.82883 R6 2.29931 0.00025 -0.00054 0.00050 -0.00003 2.29928 R7 2.55468 -0.00383 -0.00355 -0.00161 0.00058 2.55526 R8 2.06279 -0.00041 -0.00113 -0.00024 0.00024 2.06303 R9 2.06279 -0.00041 -0.00113 -0.00024 0.00024 2.06303 R10 4.74864 0.00000 0.06544 -0.03283 0.03236 4.78101 R11 4.74864 0.00000 0.06544 -0.03283 0.03236 4.78101 R12 2.53634 -0.00019 -0.00032 0.00015 0.00024 2.53658 R13 2.07925 0.00000 0.00000 0.00001 0.00001 2.07926 R14 2.73731 -0.00031 -0.00097 0.00022 0.00004 2.73734 R15 2.08118 -0.00005 -0.00009 0.00005 -0.00004 2.08114 R16 2.80051 0.00003 -0.00103 0.00083 -0.00055 2.79996 R17 2.53634 -0.00019 -0.00032 0.00015 0.00024 2.53658 R18 2.07925 0.00000 0.00000 0.00001 0.00001 2.07926 R19 2.08118 -0.00005 -0.00009 0.00005 -0.00004 2.08114 R20 2.80051 0.00003 -0.00103 0.00083 -0.00055 2.79996 R21 2.12667 0.00025 0.00015 0.00057 -0.00009 2.12658 R22 2.12665 0.00013 0.00036 0.00022 0.00058 2.12723 R23 2.87279 0.00086 0.00238 0.00078 -0.00009 2.87270 R24 2.12667 0.00025 0.00015 0.00057 -0.00009 2.12658 R25 2.12665 0.00013 0.00036 0.00022 0.00058 2.12723 A1 1.89142 -0.00040 -0.00208 -0.00003 0.00066 1.89208 A2 2.04039 0.00045 0.00046 0.00042 -0.00050 2.03989 A3 2.35138 -0.00005 0.00160 -0.00039 -0.00017 2.35121 A4 1.87585 -0.00056 0.00096 -0.00038 -0.00042 1.87543 A5 1.89142 -0.00040 -0.00208 -0.00003 0.00066 1.89208 A6 2.04039 0.00045 0.00046 0.00042 -0.00050 2.03989 A7 2.35138 -0.00005 0.00160 -0.00039 -0.00017 2.35121 A8 1.88305 0.00068 0.00159 0.00022 -0.00045 1.88259 A9 2.12079 -0.00027 0.01151 -0.00175 -0.00548 2.11532 A10 2.27933 -0.00041 -0.01311 0.00154 0.00593 2.28527 A11 1.88305 0.00068 0.00159 0.00022 -0.00045 1.88259 A12 2.12079 -0.00027 0.01151 -0.00175 -0.00548 2.11532 A13 2.27933 -0.00041 -0.01311 0.00154 0.00593 2.28527 A14 2.31482 0.00096 -0.04843 0.00310 -0.01757 2.29725 A15 2.31482 0.00096 -0.04843 0.00310 -0.01757 2.29725 A16 2.12679 -0.00004 -0.00013 0.00002 -0.00015 2.12663 A17 2.10651 0.00010 -0.00007 0.00012 0.00014 2.10665 A18 2.04988 -0.00006 0.00019 -0.00014 0.00000 2.04989 A19 2.11902 -0.00007 -0.00075 0.00006 -0.00016 2.11885 A20 2.15238 0.00009 0.00062 0.00000 -0.00044 2.15194 A21 2.01178 -0.00002 0.00013 -0.00005 0.00061 2.01238 A22 2.10651 0.00010 -0.00007 0.00012 0.00014 2.10665 A23 2.04988 -0.00006 0.00019 -0.00014 0.00000 2.04989 A24 2.12679 -0.00004 -0.00013 0.00002 -0.00015 2.12663 A25 2.11902 -0.00007 -0.00075 0.00006 -0.00016 2.11885 A26 2.15238 0.00009 0.00062 0.00000 -0.00044 2.15194 A27 2.01178 -0.00002 0.00013 -0.00005 0.00061 2.01238 A28 1.88502 0.00039 -0.00072 0.00082 0.00013 1.88515 A29 1.88670 -0.00014 0.00088 -0.00055 0.00120 1.88789 A30 2.02430 -0.00019 -0.00061 -0.00012 0.00029 2.02459 A31 1.85637 0.00000 -0.00134 -0.00018 -0.00203 1.85434 A32 1.90338 -0.00040 -0.00081 0.00038 0.00020 1.90358 A33 1.90097 0.00035 0.00248 -0.00036 -0.00002 1.90095 A34 2.29249 -0.00014 0.02684 -0.01708 0.01613 2.30861 A35 2.02430 -0.00019 -0.00061 -0.00012 0.00029 2.02459 A36 1.88502 0.00039 -0.00072 0.00082 0.00013 1.88515 A37 1.88670 -0.00014 0.00088 -0.00055 0.00120 1.88789 A38 1.90338 -0.00040 -0.00081 0.00038 0.00020 1.90358 A39 1.90097 0.00035 0.00248 -0.00036 -0.00002 1.90095 A40 1.85637 0.00000 -0.00134 -0.00018 -0.00203 1.85434 A41 2.29249 -0.00014 0.02684 -0.01708 0.01613 2.30861 D1 -0.00033 0.00000 -0.00380 0.00177 -0.00198 -0.00231 D2 -3.14132 0.00001 -0.00215 0.00144 -0.00065 3.14122 D3 0.00021 0.00000 0.00237 -0.00110 0.00123 0.00144 D4 3.13669 0.00002 0.00062 0.00124 0.00202 3.13871 D5 3.14104 -0.00001 0.00031 -0.00068 -0.00044 3.14059 D6 -0.00566 0.00001 -0.00144 0.00165 0.00034 -0.00532 D7 0.00033 0.00000 0.00380 -0.00177 0.00198 0.00231 D8 3.14132 -0.00001 0.00215 -0.00144 0.00065 -3.14122 D9 -0.00021 0.00000 -0.00237 0.00110 -0.00123 -0.00144 D10 -3.13669 -0.00002 -0.00062 -0.00124 -0.00202 -3.13871 D11 -3.14104 0.00001 -0.00031 0.00068 0.00044 -3.14059 D12 0.00566 -0.00001 0.00144 -0.00165 -0.00034 0.00532 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13586 -0.00002 0.00181 -0.00261 -0.00084 -3.13670 D15 3.13586 0.00002 -0.00181 0.00261 0.00084 3.13670 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.90289 0.00003 -0.11092 0.04401 -0.06712 2.83578 D18 -0.23230 0.00000 -0.10884 0.04109 -0.06807 -0.30037 D19 -2.90289 -0.00003 0.11092 -0.04401 0.06712 -2.83578 D20 0.23230 0.00000 0.10884 -0.04109 0.06807 0.30037 D21 -1.04069 -0.00003 0.08202 -0.03505 0.05268 -0.98801 D22 1.04069 0.00003 -0.08202 0.03505 -0.05268 0.98801 D23 0.00227 -0.00003 0.00357 -0.00087 0.00292 0.00518 D24 3.13793 -0.00006 0.00323 -0.00076 0.00269 3.14063 D25 -3.13556 -0.00012 0.00574 -0.00179 0.00466 -3.13090 D26 0.00011 -0.00014 0.00540 -0.00167 0.00444 0.00455 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13799 0.00008 -0.00208 0.00088 -0.00167 3.13632 D29 -3.13799 -0.00008 0.00208 -0.00088 0.00167 -3.13632 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00010 0.00014 -0.00517 0.00160 -0.00425 -0.00435 D32 2.14148 -0.00021 -0.00723 0.00265 -0.00368 2.13780 D33 -2.13983 -0.00008 -0.00871 0.00258 -0.00537 -2.14521 D34 3.13590 0.00011 -0.00549 0.00171 -0.00446 3.13144 D35 -1.00571 -0.00023 -0.00755 0.00276 -0.00389 -1.00959 D36 0.99617 -0.00010 -0.00903 0.00270 -0.00558 0.99058 D37 3.13556 0.00012 -0.00574 0.00179 -0.00466 3.13090 D38 -0.00011 0.00014 -0.00540 0.00167 -0.00444 -0.00455 D39 -0.00227 0.00003 -0.00357 0.00087 -0.00292 -0.00518 D40 -3.13793 0.00006 -0.00323 0.00076 -0.00269 -3.14063 D41 -2.14148 0.00021 0.00723 -0.00265 0.00368 -2.13780 D42 2.13983 0.00008 0.00871 -0.00258 0.00537 2.14521 D43 0.00010 -0.00014 0.00517 -0.00160 0.00425 0.00435 D44 1.00571 0.00023 0.00755 -0.00276 0.00389 1.00959 D45 -0.99617 0.00010 0.00903 -0.00270 0.00558 -0.99058 D46 -3.13590 -0.00011 0.00549 -0.00171 0.00446 -3.13144 D47 0.80260 0.00008 0.02017 -0.00844 0.00698 0.80957 D48 2.82440 0.00011 0.02015 -0.00876 0.00740 2.83180 D49 -1.41124 0.00032 0.02197 -0.00909 0.00639 -1.40485 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13189 -0.00007 0.00203 -0.00130 -0.00054 -2.13243 D52 2.13220 -0.00005 0.00270 -0.00109 0.00178 2.13397 D53 2.13189 0.00007 -0.00203 0.00130 0.00054 2.13243 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01909 0.00002 0.00067 0.00020 0.00231 -2.01678 D56 -2.13220 0.00005 -0.00270 0.00109 -0.00178 -2.13397 D57 2.01909 -0.00002 -0.00067 -0.00020 -0.00231 2.01678 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.80260 -0.00008 -0.02017 0.00844 -0.00698 -0.80957 D60 1.41124 -0.00032 -0.02197 0.00909 -0.00639 1.40485 D61 -2.82440 -0.00011 -0.02015 0.00876 -0.00740 -2.83180 Item Value Threshold Converged? Maximum Force 0.003833 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.101490 0.001800 NO RMS Displacement 0.019130 0.001200 NO Predicted change in Energy=-5.654365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191943 -0.787135 -0.001329 2 8 0 -0.300759 -1.613146 -1.136641 3 6 0 -0.191943 -0.787135 -2.271953 4 6 0 -0.002598 0.625003 -1.812735 5 6 0 -0.002598 0.625003 -0.460547 6 1 0 0.102999 1.442935 -2.528040 7 1 0 0.102999 1.442935 0.254758 8 8 0 -0.264118 -1.331914 -3.357507 9 8 0 -0.264118 -1.331914 1.084225 10 6 0 -3.310354 3.716360 -1.860911 11 6 0 -2.231129 4.125438 -2.546258 12 1 0 -4.225195 3.375097 -2.368117 13 1 0 -2.222102 4.139609 -3.647420 14 6 0 -3.310354 3.716360 -0.412371 15 6 0 -2.231129 4.125438 0.272976 16 1 0 -4.225195 3.375097 0.094835 17 1 0 -2.222102 4.139609 1.374138 18 6 0 -0.983884 4.592185 -0.376557 19 1 0 -0.137861 3.947600 -0.008936 20 1 0 -0.767015 5.634755 -0.011624 21 6 0 -0.983884 4.592185 -1.896725 22 1 0 -0.137861 3.947600 -2.264346 23 1 0 -0.767015 5.634755 -2.261658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408214 0.000000 3 C 2.270624 1.408214 0.000000 4 C 2.304599 2.356971 1.496952 0.000000 5 C 1.496952 2.356971 2.304599 1.352188 0.000000 6 H 3.382968 3.382105 2.264019 1.091707 2.225913 7 H 2.264019 3.382105 3.382968 2.225913 1.091707 8 O 3.400871 2.238902 1.216726 2.506839 3.505752 9 O 1.216726 2.238902 3.400871 3.505752 2.506839 10 C 5.784807 6.163267 5.493169 4.527699 4.739067 11 C 5.896467 6.216486 5.326059 4.213960 4.644307 12 H 6.260430 6.465315 5.796598 5.069694 5.388151 13 H 6.456650 6.564279 5.503295 4.543647 5.237825 14 C 5.493169 6.163267 5.784807 4.739067 4.527699 15 C 5.326059 6.216486 5.896467 4.644307 4.213960 16 H 5.796598 6.465315 6.260430 5.388151 5.069694 17 H 5.503295 6.564279 6.456650 5.237825 4.543647 18 C 5.450234 6.288919 5.758192 4.331750 4.087604 19 H 4.735050 5.676279 5.248037 3.783073 3.355876 20 H 6.447595 7.349498 6.832310 5.378285 5.087581 21 C 5.758192 6.288919 5.450234 4.087604 4.331750 22 H 5.248037 5.676279 4.735050 3.355876 3.783073 23 H 6.832310 7.349498 6.447595 5.087581 5.378285 6 7 8 9 10 6 H 0.000000 7 H 2.782798 0.000000 8 O 2.919345 4.569795 0.000000 9 O 4.569795 2.919345 4.441732 0.000000 10 C 4.155057 4.614704 6.083126 6.590785 0.000000 11 C 3.555884 4.526552 5.857470 6.843408 1.342301 12 H 4.742583 5.417194 6.230970 7.054414 1.100297 13 H 3.732446 5.282532 5.818532 7.493980 2.134256 14 C 4.614704 4.155057 6.590785 6.083126 1.448540 15 C 4.526552 3.555884 6.843408 5.857470 2.426014 16 H 5.417194 4.742583 7.054414 6.230970 2.185941 17 H 5.282532 3.732446 7.493980 5.818532 3.439327 18 C 3.965850 3.390818 6.670762 6.143850 2.895312 19 H 3.560513 2.529999 6.253171 5.392978 3.680760 20 H 4.965947 4.289433 7.744825 7.070238 3.683567 21 C 3.390818 3.965850 6.143850 6.670762 2.486124 22 H 2.529999 3.560513 5.392978 6.253171 3.206391 23 H 4.289433 4.965947 7.070238 7.744825 3.210826 11 12 13 14 15 11 C 0.000000 12 H 2.138000 0.000000 13 H 1.101290 2.496693 0.000000 14 C 2.426014 2.185941 3.439327 0.000000 15 C 2.819234 3.393330 3.920432 1.342301 0.000000 16 H 3.393330 2.462953 4.312927 1.100297 2.138000 17 H 3.920432 4.312927 5.021558 2.134256 1.101290 18 C 2.545795 3.994210 3.526550 2.486124 1.481677 19 H 3.294147 4.753925 4.197559 3.206391 2.119640 20 H 3.293332 4.755851 4.191867 3.210826 2.121948 21 C 1.481677 3.494225 2.191562 2.895312 2.545795 22 H 2.119640 4.128539 2.508749 3.680760 3.294147 23 H 2.121948 4.132359 2.504611 3.683567 3.293332 16 17 18 19 20 16 H 0.000000 17 H 2.496693 0.000000 18 C 3.494225 2.191562 0.000000 19 H 4.128539 2.508749 1.125340 0.000000 20 H 4.132359 2.504611 1.125682 1.800648 0.000000 21 C 3.994210 3.526550 1.520167 2.166793 2.165084 22 H 4.753925 4.197559 2.166793 2.255411 2.883935 23 H 4.755851 4.191867 2.165084 2.883935 2.250033 21 22 23 21 C 0.000000 22 H 1.125340 0.000000 23 H 1.125682 1.800648 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013869 -2.545132 1.135312 2 8 0 -0.373122 -3.282947 0.000000 3 6 0 0.013869 -2.545132 -1.135312 4 6 0 0.678576 -1.284913 -0.676094 5 6 0 0.678576 -1.284913 0.676094 6 1 0 1.059759 -0.553571 -1.391399 7 1 0 1.059759 -0.553571 1.391399 8 8 0 -0.241746 -3.031603 -2.220866 9 8 0 -0.241746 -3.031603 2.220866 10 6 0 -1.360218 2.757494 -0.724270 11 6 0 -0.206125 2.769307 -1.409617 12 1 0 -2.336626 2.752649 -1.231476 13 1 0 -0.192765 2.779496 -2.510779 14 6 0 -1.360218 2.757494 0.724270 15 6 0 -0.206125 2.769307 1.409617 16 1 0 -2.336626 2.752649 1.231476 17 1 0 -0.192765 2.779496 2.510779 18 6 0 1.125569 2.777309 0.760084 19 1 0 1.697410 1.880513 1.127705 20 1 0 1.688665 3.681138 1.125017 21 6 0 1.125569 2.777309 -0.760084 22 1 0 1.697410 1.880513 -1.127705 23 1 0 1.688665 3.681138 -1.125017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195562 0.3629518 0.3208270 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.8268969781 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000442 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 32 Cut=1.00D-07 Err=1.99D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.943878405903E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163196 -0.000125199 0.000848558 2 8 -0.000203294 -0.000564971 0.000000000 3 6 0.000163196 -0.000125199 -0.000848558 4 6 0.000064840 0.000030743 0.004011954 5 6 0.000064840 0.000030743 -0.004011954 6 1 -0.000125094 0.000233524 0.001478409 7 1 -0.000125094 0.000233524 -0.001478409 8 8 -0.000031114 0.000110228 -0.000500163 9 8 -0.000031114 0.000110228 0.000500163 10 6 0.000214684 0.000108998 0.000149139 11 6 -0.000478915 -0.000133994 0.000277937 12 1 -0.000010701 0.000028685 0.000022630 13 1 0.000025871 -0.000058812 0.000054450 14 6 0.000214684 0.000108998 -0.000149139 15 6 -0.000478915 -0.000133994 -0.000277937 16 1 -0.000010701 0.000028685 -0.000022630 17 1 0.000025871 -0.000058812 -0.000054450 18 6 0.000116399 0.000408452 0.000957891 19 1 0.000326690 -0.000264170 0.000130667 20 1 -0.000164209 -0.000055968 0.000190443 21 6 0.000116399 0.000408452 -0.000957891 22 1 0.000326690 -0.000264170 -0.000130667 23 1 -0.000164209 -0.000055968 -0.000190443 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011954 RMS 0.000786368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004466062 RMS 0.000518693 Search for a local minimum. Step number 18 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= 5.30D-05 DEPred=-5.65D-05 R=-9.37D-01 Trust test=-9.37D-01 RLast= 1.67D-01 DXMaxT set to 5.97D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00007 0.00147 0.00429 0.00587 0.00874 Eigenvalues --- 0.00991 0.01139 0.01372 0.01516 0.01550 Eigenvalues --- 0.01625 0.01774 0.01890 0.02094 0.02108 Eigenvalues --- 0.02387 0.02469 0.03692 0.04419 0.04853 Eigenvalues --- 0.04941 0.06006 0.07008 0.07651 0.07764 Eigenvalues --- 0.09211 0.10739 0.10918 0.15972 0.16000 Eigenvalues --- 0.16000 0.16011 0.16059 0.18489 0.21212 Eigenvalues --- 0.22000 0.22562 0.25000 0.25060 0.26067 Eigenvalues --- 0.29394 0.29928 0.30950 0.31047 0.31209 Eigenvalues --- 0.32893 0.33491 0.33495 0.33550 0.33570 Eigenvalues --- 0.33911 0.34045 0.34554 0.34691 0.37279 Eigenvalues --- 0.41375 0.42919 0.50133 0.53582 0.62632 Eigenvalues --- 0.79765 0.96567 1.04932 Eigenvalue 1 is 6.56D-05 Eigenvector: D18 D20 D17 D19 D21 1 0.40612 -0.40612 0.40448 -0.40448 -0.32329 D22 R11 R10 A34 A41 1 0.32329 -0.20173 -0.20173 -0.10242 -0.10242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.37262360D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.68343 0.67442 4.54612 -5.77065 2.23354 Iteration 1 RMS(Cart)= 0.04650856 RMS(Int)= 0.00263602 Iteration 2 RMS(Cart)= 0.00331293 RMS(Int)= 0.00221733 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00221733 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00221733 ClnCor: largest displacement from symmetrization is 2.91D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66114 0.00078 0.00094 0.00141 0.00118 2.66232 R2 2.82883 0.00046 -0.00139 0.00043 -0.00052 2.82831 R3 2.29928 0.00040 -0.00064 0.00098 0.00034 2.29962 R4 2.66114 0.00078 0.00094 0.00141 0.00118 2.66232 R5 2.82883 0.00046 -0.00139 0.00043 -0.00052 2.82831 R6 2.29928 0.00040 -0.00064 0.00098 0.00034 2.29962 R7 2.55526 -0.00447 0.00033 -0.00533 -0.00274 2.55253 R8 2.06303 -0.00050 -0.00085 -0.00068 -0.00100 2.06203 R9 2.06303 -0.00050 -0.00085 -0.00068 -0.00100 2.06203 R10 4.78101 -0.00001 0.04706 -0.10395 -0.05697 4.72403 R11 4.78101 -0.00001 0.04706 -0.10395 -0.05697 4.72403 R12 2.53658 -0.00030 -0.00074 0.00018 -0.00040 2.53618 R13 2.07926 -0.00001 0.00005 -0.00007 -0.00003 2.07923 R14 2.73734 -0.00036 0.00019 -0.00070 -0.00020 2.73715 R15 2.08114 -0.00005 0.00005 0.00003 0.00008 2.08122 R16 2.79996 0.00016 0.00016 0.00138 0.00140 2.80136 R17 2.53658 -0.00030 -0.00074 0.00018 -0.00040 2.53618 R18 2.07926 -0.00001 0.00005 -0.00007 -0.00003 2.07923 R19 2.08114 -0.00005 0.00005 0.00003 0.00008 2.08122 R20 2.79996 0.00016 0.00016 0.00138 0.00140 2.80136 R21 2.12658 0.00030 -0.00013 0.00097 0.00057 2.12716 R22 2.12723 -0.00002 -0.00194 0.00109 -0.00084 2.12639 R23 2.87270 0.00070 0.00256 -0.00021 0.00120 2.87390 R24 2.12658 0.00030 -0.00013 0.00097 0.00057 2.12716 R25 2.12723 -0.00002 -0.00194 0.00109 -0.00084 2.12639 A1 1.89208 -0.00053 -0.00189 -0.00050 -0.00119 1.89089 A2 2.03989 0.00063 0.00138 0.00033 0.00111 2.04100 A3 2.35121 -0.00010 0.00051 0.00017 0.00009 2.35130 A4 1.87543 -0.00061 0.00192 -0.00109 0.00034 1.87577 A5 1.89208 -0.00053 -0.00189 -0.00050 -0.00119 1.89089 A6 2.03989 0.00063 0.00138 0.00033 0.00111 2.04100 A7 2.35121 -0.00010 0.00051 0.00017 0.00009 2.35130 A8 1.88259 0.00083 0.00094 0.00104 0.00102 1.88362 A9 2.11532 -0.00010 0.01483 0.00039 0.00860 2.12392 A10 2.28527 -0.00073 -0.01579 -0.00141 -0.00962 2.27564 A11 1.88259 0.00083 0.00094 0.00104 0.00102 1.88362 A12 2.11532 -0.00010 0.01483 0.00039 0.00860 2.12392 A13 2.28527 -0.00073 -0.01579 -0.00141 -0.00962 2.27564 A14 2.29725 0.00139 -0.00040 0.01999 0.03231 2.32955 A15 2.29725 0.00139 -0.00040 0.01999 0.03231 2.32955 A16 2.12663 -0.00002 0.00014 0.00016 0.00027 2.12690 A17 2.10665 0.00009 -0.00036 0.00014 -0.00018 2.10647 A18 2.04989 -0.00006 0.00025 -0.00030 -0.00008 2.04981 A19 2.11885 -0.00006 0.00042 -0.00048 0.00014 2.11900 A20 2.15194 0.00014 0.00133 0.00003 0.00094 2.15288 A21 2.01238 -0.00007 -0.00176 0.00046 -0.00108 2.01130 A22 2.10665 0.00009 -0.00036 0.00014 -0.00018 2.10647 A23 2.04989 -0.00006 0.00025 -0.00030 -0.00008 2.04981 A24 2.12663 -0.00002 0.00014 0.00016 0.00027 2.12690 A25 2.11885 -0.00006 0.00042 -0.00048 0.00014 2.11900 A26 2.15194 0.00014 0.00133 0.00003 0.00094 2.15288 A27 2.01238 -0.00007 -0.00176 0.00046 -0.00108 2.01130 A28 1.88515 0.00047 -0.00416 0.00378 -0.00080 1.88435 A29 1.88789 -0.00019 -0.00294 0.00039 -0.00203 1.88586 A30 2.02459 -0.00022 -0.00096 -0.00018 -0.00076 2.02383 A31 1.85434 0.00010 0.00519 -0.00180 0.00298 1.85732 A32 1.90358 -0.00052 0.00318 -0.00276 0.00145 1.90503 A33 1.90095 0.00040 0.00023 0.00044 -0.00050 1.90045 A34 2.30861 -0.00015 0.01459 -0.04939 -0.03152 2.27709 A35 2.02459 -0.00022 -0.00096 -0.00018 -0.00076 2.02383 A36 1.88515 0.00047 -0.00416 0.00378 -0.00080 1.88435 A37 1.88789 -0.00019 -0.00294 0.00039 -0.00203 1.88586 A38 1.90358 -0.00052 0.00318 -0.00276 0.00145 1.90503 A39 1.90095 0.00040 0.00023 0.00044 -0.00050 1.90045 A40 1.85434 0.00010 0.00519 -0.00180 0.00298 1.85732 A41 2.30861 -0.00015 0.01459 -0.04939 -0.03152 2.27709 D1 -0.00231 0.00006 0.00403 0.00005 0.00409 0.00177 D2 3.14122 0.00001 0.00045 0.00126 0.00171 -3.14026 D3 0.00144 -0.00004 -0.00250 -0.00003 -0.00254 -0.00110 D4 3.13871 -0.00002 -0.00645 0.00390 -0.00254 3.13616 D5 3.14059 0.00003 0.00201 -0.00155 0.00045 3.14104 D6 -0.00532 0.00005 -0.00194 0.00238 0.00045 -0.00488 D7 0.00231 -0.00006 -0.00403 -0.00005 -0.00409 -0.00177 D8 -3.14122 -0.00001 -0.00045 -0.00126 -0.00171 3.14026 D9 -0.00144 0.00004 0.00250 0.00003 0.00254 0.00110 D10 -3.13871 0.00002 0.00645 -0.00390 0.00254 -3.13616 D11 -3.14059 -0.00003 -0.00201 0.00155 -0.00045 -3.14104 D12 0.00532 -0.00005 0.00194 -0.00238 -0.00045 0.00488 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13670 -0.00002 0.00424 -0.00446 -0.00007 -3.13676 D15 3.13670 0.00002 -0.00424 0.00446 0.00007 3.13676 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.83578 -0.00001 0.02771 0.12631 0.15416 2.98994 D18 -0.30037 -0.00004 0.03253 0.12135 0.15412 -0.14625 D19 -2.83578 0.00001 -0.02771 -0.12631 -0.15416 -2.98994 D20 0.30037 0.00004 -0.03253 -0.12135 -0.15412 0.14625 D21 -0.98801 0.00001 -0.01163 -0.10712 -0.11689 -1.10489 D22 0.98801 -0.00001 0.01163 0.10712 0.11689 1.10489 D23 0.00518 -0.00007 -0.00778 0.00221 -0.00542 -0.00023 D24 3.14063 -0.00009 -0.00899 0.00370 -0.00513 3.13549 D25 -3.13090 -0.00019 -0.01154 0.00222 -0.00882 -3.13972 D26 0.00455 -0.00020 -0.01276 0.00371 -0.00854 -0.00400 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13632 0.00011 0.00360 -0.00001 0.00326 3.13958 D29 -3.13632 -0.00011 -0.00360 0.00001 -0.00326 -3.13958 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00435 0.00019 0.01220 -0.00355 0.00817 0.00382 D32 2.13780 -0.00028 0.01244 -0.00433 0.00891 2.14672 D33 -2.14521 -0.00003 0.01490 -0.00430 0.01096 -2.13425 D34 3.13144 0.00018 0.01107 -0.00215 0.00844 3.13988 D35 -1.00959 -0.00030 0.01130 -0.00292 0.00919 -1.00041 D36 0.99058 -0.00004 0.01376 -0.00290 0.01123 1.00181 D37 3.13090 0.00019 0.01154 -0.00222 0.00882 3.13972 D38 -0.00455 0.00020 0.01276 -0.00371 0.00854 0.00400 D39 -0.00518 0.00007 0.00778 -0.00221 0.00542 0.00023 D40 -3.14063 0.00009 0.00899 -0.00370 0.00513 -3.13549 D41 -2.13780 0.00028 -0.01244 0.00433 -0.00891 -2.14672 D42 2.14521 0.00003 -0.01490 0.00430 -0.01096 2.13425 D43 0.00435 -0.00019 -0.01220 0.00355 -0.00817 -0.00382 D44 1.00959 0.00030 -0.01130 0.00292 -0.00919 1.00041 D45 -0.99058 0.00004 -0.01376 0.00290 -0.01123 -1.00181 D46 -3.13144 -0.00018 -0.01107 0.00215 -0.00844 -3.13988 D47 0.80957 0.00004 0.02239 -0.03034 -0.01023 0.79934 D48 2.83180 0.00009 0.01956 -0.02898 -0.01148 2.82033 D49 -1.40485 0.00035 0.02430 -0.03083 -0.00971 -1.41456 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13243 -0.00004 0.00367 -0.00268 0.00045 -2.13198 D52 2.13397 -0.00010 -0.00439 0.00073 -0.00362 2.13035 D53 2.13243 0.00004 -0.00367 0.00268 -0.00045 2.13198 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01678 -0.00005 -0.00806 0.00340 -0.00407 -2.02085 D56 -2.13397 0.00010 0.00439 -0.00073 0.00362 -2.13035 D57 2.01678 0.00005 0.00806 -0.00340 0.00407 2.02085 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.80957 -0.00004 -0.02239 0.03034 0.01023 -0.79934 D60 1.40485 -0.00035 -0.02430 0.03083 0.00971 1.41456 D61 -2.83180 -0.00009 -0.01956 0.02898 0.01148 -2.82033 Item Value Threshold Converged? Maximum Force 0.004466 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.224915 0.001800 NO RMS Displacement 0.045342 0.001200 NO Predicted change in Energy=-9.431562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151925 -0.806218 -0.000680 2 8 0 -0.205096 -1.637842 -1.136641 3 6 0 -0.151925 -0.806218 -2.272602 4 6 0 -0.063577 0.615083 -1.812011 5 6 0 -0.063577 0.615083 -0.461271 6 1 0 -0.016021 1.444883 -2.519004 7 1 0 -0.016021 1.444883 0.245722 8 8 0 -0.185483 -1.353794 -3.358832 9 8 0 -0.185483 -1.353794 1.085550 10 6 0 -3.317483 3.749927 -1.860859 11 6 0 -2.229678 4.135439 -2.545892 12 1 0 -4.238497 3.425610 -2.367982 13 1 0 -2.217264 4.141701 -3.647139 14 6 0 -3.317483 3.749927 -0.412423 15 6 0 -2.229678 4.135439 0.272610 16 1 0 -4.238497 3.425610 0.094700 17 1 0 -2.217264 4.141701 1.373857 18 6 0 -0.975025 4.585330 -0.376239 19 1 0 -0.138465 3.928914 -0.006974 20 1 0 -0.747614 5.625406 -0.011983 21 6 0 -0.975025 4.585330 -1.897043 22 1 0 -0.138465 3.928914 -2.266308 23 1 0 -0.747614 5.625406 -2.261299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408841 0.000000 3 C 2.271921 1.408841 0.000000 4 C 2.304088 2.356230 1.496678 0.000000 5 C 1.496678 2.356230 2.304088 1.350739 0.000000 6 H 3.380515 3.383766 2.268621 1.091178 2.219256 7 H 2.268621 3.383766 3.380515 2.219256 1.091178 8 O 3.402668 2.240357 1.216907 2.506790 3.505310 9 O 1.216907 2.240357 3.402668 3.505310 2.506790 10 C 5.851451 6.264144 5.563160 4.518577 4.730116 11 C 5.934234 6.278192 5.367655 4.198033 4.629314 12 H 6.341337 6.589618 5.883667 5.063410 5.381873 13 H 6.484149 6.614722 5.535060 4.521405 5.217773 14 C 5.563160 6.264144 5.851451 4.730116 4.518577 15 C 5.367655 6.278192 5.934234 4.629314 4.198033 16 H 5.883667 6.589618 6.341337 5.381873 5.063410 17 H 5.535060 6.614722 6.484149 5.217773 4.521405 18 C 5.466931 6.316555 5.774295 4.319148 4.074412 19 H 4.735155 5.680612 5.249259 3.774287 3.345664 20 H 6.459161 7.369800 6.843320 5.367620 5.076721 21 C 5.774295 6.316555 5.466931 4.074412 4.319148 22 H 5.249259 5.680612 4.735155 3.345664 3.774287 23 H 6.843320 7.369800 6.459161 5.076721 5.367620 6 7 8 9 10 6 H 0.000000 7 H 2.764727 0.000000 8 O 2.926880 4.566632 0.000000 9 O 4.566632 2.926880 4.444383 0.000000 10 C 4.079955 4.544289 6.172627 6.673734 0.000000 11 C 3.484263 4.464580 5.913653 6.891864 1.342091 12 H 4.666411 5.346403 6.344400 7.155174 1.100283 13 H 3.659370 5.222324 5.866151 7.531730 2.134189 14 C 4.544289 4.079955 6.673734 6.172627 1.448435 15 C 4.464580 3.484263 6.891864 5.913653 2.425619 16 H 5.346403 4.666411 7.155174 6.344400 2.185785 17 H 5.222324 3.659370 7.531730 5.866151 3.439092 18 C 3.920911 3.341995 6.692716 6.167123 2.896395 19 H 3.534925 2.499851 6.256530 5.394704 3.684437 20 H 4.929214 4.251871 7.760581 7.087299 3.679672 21 C 3.341995 3.920911 6.167123 6.692716 2.487230 22 H 2.499851 3.534925 5.394704 6.256530 3.209763 23 H 4.251871 4.929214 7.087299 7.760581 3.206556 11 12 13 14 15 11 C 0.000000 12 H 2.137957 0.000000 13 H 1.101334 2.496880 0.000000 14 C 2.425619 2.185785 3.439092 0.000000 15 C 2.818502 3.392924 3.919774 1.342091 0.000000 16 H 3.392924 2.462681 4.312716 1.100283 2.137957 17 H 3.919774 4.312716 5.020995 2.134189 1.101334 18 C 2.546361 3.995277 3.526861 2.487230 1.482417 19 H 3.295744 4.757934 4.197318 3.209763 2.119904 20 H 3.291992 4.751431 4.192327 3.206556 2.120733 21 C 1.482417 3.495280 2.191528 2.896395 2.546361 22 H 2.119904 4.132059 2.504671 3.684437 3.295744 23 H 2.120733 4.127559 2.506352 3.679672 3.291992 16 17 18 19 20 16 H 0.000000 17 H 2.496880 0.000000 18 C 3.495280 2.191528 0.000000 19 H 4.132059 2.504671 1.125643 0.000000 20 H 4.127559 2.506352 1.125236 1.802546 0.000000 21 C 3.995277 3.526861 1.520805 2.168658 2.164931 22 H 4.757934 4.197318 2.168658 2.259334 2.886369 23 H 4.751431 4.192327 2.164931 2.886369 2.249315 21 22 23 21 C 0.000000 22 H 1.125643 0.000000 23 H 1.125236 1.802546 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008727 -2.567152 1.135961 2 8 0 -0.334398 -3.326553 0.000000 3 6 0 0.008727 -2.567152 -1.135961 4 6 0 0.592788 -1.268393 -0.675370 5 6 0 0.592788 -1.268393 0.675370 6 1 0 0.930017 -0.508717 -1.382363 7 1 0 0.930017 -0.508717 1.382363 8 8 0 -0.215843 -3.067686 -2.222191 9 8 0 -0.215843 -3.067686 2.222191 10 6 0 -1.346041 2.812795 -0.724218 11 6 0 -0.192174 2.789776 -1.409251 12 1 0 -2.322252 2.834235 -1.231341 13 1 0 -0.178349 2.791257 -2.510498 14 6 0 -1.346041 2.812795 0.724218 15 6 0 -0.192174 2.789776 1.409251 16 1 0 -2.322252 2.834235 1.231341 17 1 0 -0.178349 2.791257 2.510498 18 6 0 1.140525 2.768138 0.760402 19 1 0 1.691738 1.858809 1.129667 20 1 0 1.720225 3.661123 1.124658 21 6 0 1.140525 2.768138 -0.760402 22 1 0 1.691738 1.858809 -1.129667 23 1 0 1.720225 3.661123 -1.124658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315085 0.3581845 0.3162433 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.4520037652 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001513 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=6.37D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.944849723603E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176190 -0.000237993 0.000971027 2 8 0.000131885 -0.000314633 0.000000000 3 6 -0.000176190 -0.000237993 -0.000971027 4 6 0.000173889 0.000104255 0.002443548 5 6 0.000173889 0.000104255 -0.002443548 6 1 -0.000144955 0.000056888 0.000480764 7 1 -0.000144955 0.000056888 -0.000480764 8 8 0.000052483 0.000195894 0.000159306 9 8 0.000052483 0.000195894 -0.000159306 10 6 0.000137649 0.000040311 0.000178756 11 6 0.000119681 0.000046106 0.000208805 12 1 -0.000001199 -0.000011911 -0.000005052 13 1 -0.000063925 0.000092760 0.000060897 14 6 0.000137649 0.000040311 -0.000178756 15 6 0.000119681 0.000046106 -0.000208805 16 1 -0.000001199 -0.000011911 0.000005052 17 1 -0.000063925 0.000092760 -0.000060897 18 6 -0.000502125 -0.000265687 0.000649720 19 1 0.000223376 0.000061228 -0.000074648 20 1 0.000115375 0.000075467 0.000293871 21 6 -0.000502125 -0.000265687 -0.000649720 22 1 0.000223376 0.000061228 0.000074648 23 1 0.000115375 0.000075467 -0.000293871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443548 RMS 0.000495232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345388 RMS 0.000270840 Search for a local minimum. Step number 19 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -9.71D-05 DEPred=-9.43D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 1.0039D+00 1.1049D+00 Trust test= 1.03D+00 RLast= 3.68D-01 DXMaxT set to 1.00D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00005 0.00128 0.00473 0.00582 0.00830 Eigenvalues --- 0.00991 0.01135 0.01364 0.01503 0.01579 Eigenvalues --- 0.01622 0.01821 0.01902 0.02094 0.02108 Eigenvalues --- 0.02387 0.02484 0.03715 0.04360 0.04815 Eigenvalues --- 0.04901 0.05740 0.06874 0.07659 0.07752 Eigenvalues --- 0.08894 0.09687 0.10908 0.15992 0.16000 Eigenvalues --- 0.16000 0.16007 0.16054 0.18448 0.21190 Eigenvalues --- 0.22000 0.22569 0.25000 0.25049 0.25849 Eigenvalues --- 0.29546 0.30491 0.30950 0.30955 0.31211 Eigenvalues --- 0.32892 0.33491 0.33495 0.33550 0.33567 Eigenvalues --- 0.33902 0.33957 0.34222 0.35024 0.37173 Eigenvalues --- 0.41220 0.42920 0.49522 0.53580 0.62768 Eigenvalues --- 0.81814 0.96567 1.07022 Eigenvalue 1 is 4.87D-05 Eigenvector: D20 D18 D19 D17 D22 1 0.40890 -0.40890 0.40754 -0.40754 -0.32427 D21 R11 R10 A41 A34 1 0.32427 0.19844 0.19844 0.10917 0.10917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.49657711D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29942 1.89053 -3.52267 2.27735 -1.94463 Iteration 1 RMS(Cart)= 0.05367824 RMS(Int)= 0.00460964 Iteration 2 RMS(Cart)= 0.00598509 RMS(Int)= 0.00212845 Iteration 3 RMS(Cart)= 0.00009389 RMS(Int)= 0.00212819 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00212819 ClnCor: largest displacement from symmetrization is 4.86D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66232 0.00041 -0.00020 0.00153 0.00244 2.66476 R2 2.82831 0.00032 -0.00028 0.00084 0.00013 2.82845 R3 2.29962 -0.00023 0.00008 -0.00018 -0.00010 2.29952 R4 2.66232 0.00041 -0.00020 0.00153 0.00244 2.66476 R5 2.82831 0.00032 -0.00028 0.00084 0.00013 2.82845 R6 2.29962 -0.00023 0.00008 -0.00018 -0.00010 2.29952 R7 2.55253 -0.00235 -0.00039 -0.00318 -0.00558 2.54695 R8 2.06203 -0.00014 -0.00078 0.00012 -0.00107 2.06096 R9 2.06203 -0.00014 -0.00078 0.00012 -0.00107 2.06096 R10 4.72403 0.00002 -0.03383 -0.04116 -0.07493 4.64910 R11 4.72403 0.00002 -0.03383 -0.04116 -0.07493 4.64910 R12 2.53618 -0.00016 -0.00011 -0.00027 -0.00045 2.53573 R13 2.07923 0.00001 0.00004 0.00004 0.00008 2.07932 R14 2.73715 -0.00026 0.00028 -0.00073 -0.00058 2.73656 R15 2.08122 -0.00006 0.00009 -0.00014 -0.00005 2.08117 R16 2.80136 -0.00029 0.00063 -0.00063 0.00005 2.80142 R17 2.53618 -0.00016 -0.00011 -0.00027 -0.00045 2.53573 R18 2.07923 0.00001 0.00004 0.00004 0.00008 2.07932 R19 2.08122 -0.00006 0.00009 -0.00014 -0.00005 2.08117 R20 2.80136 -0.00029 0.00063 -0.00063 0.00005 2.80142 R21 2.12716 0.00005 0.00052 0.00011 0.00084 2.12799 R22 2.12639 0.00019 -0.00062 0.00012 -0.00051 2.12588 R23 2.87390 0.00052 0.00232 -0.00157 0.00154 2.87544 R24 2.12716 0.00005 0.00052 0.00011 0.00084 2.12799 R25 2.12639 0.00019 -0.00062 0.00012 -0.00051 2.12588 A1 1.89089 -0.00030 -0.00005 -0.00133 -0.00250 1.88839 A2 2.04100 0.00027 0.00029 0.00096 0.00182 2.04282 A3 2.35130 0.00003 -0.00025 0.00037 0.00068 2.35198 A4 1.87577 -0.00028 -0.00001 0.00047 0.00094 1.87671 A5 1.89089 -0.00030 -0.00005 -0.00133 -0.00250 1.88839 A6 2.04100 0.00027 0.00029 0.00096 0.00182 2.04282 A7 2.35130 0.00003 -0.00025 0.00037 0.00068 2.35198 A8 1.88362 0.00044 0.00004 0.00109 0.00203 1.88564 A9 2.12392 -0.00018 0.00172 0.00326 0.01123 2.13515 A10 2.27564 -0.00026 -0.00176 -0.00435 -0.01326 2.26238 A11 1.88362 0.00044 0.00004 0.00109 0.00203 1.88564 A12 2.12392 -0.00018 0.00172 0.00326 0.01123 2.13515 A13 2.27564 -0.00026 -0.00176 -0.00435 -0.01326 2.26238 A14 2.32955 0.00056 0.02354 0.00972 0.02091 2.35046 A15 2.32955 0.00056 0.02354 0.00972 0.02091 2.35046 A16 2.12690 -0.00003 0.00002 0.00009 0.00010 2.12700 A17 2.10647 0.00005 -0.00007 -0.00016 -0.00019 2.10628 A18 2.04981 -0.00002 0.00003 0.00007 0.00009 2.04990 A19 2.11900 -0.00005 0.00012 -0.00024 -0.00024 2.11876 A20 2.15288 0.00004 0.00054 0.00008 0.00086 2.15373 A21 2.01130 0.00001 -0.00067 0.00016 -0.00063 2.01067 A22 2.10647 0.00005 -0.00007 -0.00016 -0.00019 2.10628 A23 2.04981 -0.00002 0.00003 0.00007 0.00009 2.04990 A24 2.12690 -0.00003 0.00002 0.00009 0.00010 2.12700 A25 2.11900 -0.00005 0.00012 -0.00024 -0.00024 2.11876 A26 2.15288 0.00004 0.00054 0.00008 0.00086 2.15373 A27 2.01130 0.00001 -0.00067 0.00016 -0.00063 2.01067 A28 1.88435 0.00030 -0.00340 0.00311 0.00077 1.88512 A29 1.88586 -0.00012 -0.00081 -0.00006 -0.00148 1.88438 A30 2.02383 -0.00009 -0.00059 0.00008 -0.00069 2.02315 A31 1.85732 -0.00006 0.00084 -0.00040 0.00107 1.85839 A32 1.90503 -0.00028 0.00565 -0.00480 -0.00117 1.90386 A33 1.90045 0.00025 -0.00164 0.00207 0.00165 1.90209 A34 2.27709 -0.00001 -0.02188 -0.02225 -0.04724 2.22985 A35 2.02383 -0.00009 -0.00059 0.00008 -0.00069 2.02315 A36 1.88435 0.00030 -0.00340 0.00311 0.00077 1.88512 A37 1.88586 -0.00012 -0.00081 -0.00006 -0.00148 1.88438 A38 1.90503 -0.00028 0.00565 -0.00480 -0.00117 1.90386 A39 1.90045 0.00025 -0.00164 0.00207 0.00165 1.90209 A40 1.85732 -0.00006 0.00084 -0.00040 0.00107 1.85839 A41 2.27709 -0.00001 -0.02188 -0.02225 -0.04724 2.22985 D1 0.00177 -0.00007 0.00279 -0.00135 0.00143 0.00321 D2 -3.14026 0.00000 0.00108 -0.00097 0.00009 -3.14017 D3 -0.00110 0.00004 -0.00173 0.00084 -0.00089 -0.00199 D4 3.13616 0.00004 -0.00129 0.00041 -0.00091 3.13526 D5 3.14104 -0.00004 0.00041 0.00037 0.00079 -3.14135 D6 -0.00488 -0.00003 0.00085 -0.00006 0.00077 -0.00411 D7 -0.00177 0.00007 -0.00279 0.00135 -0.00143 -0.00321 D8 3.14026 0.00000 -0.00108 0.00097 -0.00009 3.14017 D9 0.00110 -0.00004 0.00173 -0.00084 0.00089 0.00199 D10 -3.13616 -0.00004 0.00129 -0.00041 0.00091 -3.13526 D11 -3.14104 0.00004 -0.00041 -0.00037 -0.00079 3.14135 D12 0.00488 0.00003 -0.00085 0.00006 -0.00077 0.00411 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13676 0.00000 -0.00055 0.00046 -0.00007 -3.13683 D15 3.13676 0.00000 0.00055 -0.00046 0.00007 3.13683 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.98994 0.00002 0.14183 0.08168 0.22355 -3.06970 D18 -0.14625 0.00002 0.14124 0.08220 0.22351 0.07726 D19 -2.98994 -0.00002 -0.14183 -0.08168 -0.22355 3.06970 D20 0.14625 -0.00002 -0.14124 -0.08220 -0.22351 -0.07726 D21 -1.10489 -0.00010 -0.10576 -0.07438 -0.17932 -1.28421 D22 1.10489 0.00010 0.10576 0.07438 0.17932 1.28421 D23 -0.00023 0.00000 -0.00327 0.00251 -0.00097 -0.00120 D24 3.13549 -0.00003 -0.00453 0.00221 -0.00253 3.13296 D25 -3.13972 -0.00004 -0.00487 0.00322 -0.00233 3.14113 D26 -0.00400 -0.00007 -0.00613 0.00292 -0.00389 -0.00789 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13958 0.00004 0.00153 -0.00068 0.00130 3.14088 D29 -3.13958 -0.00004 -0.00153 0.00068 -0.00130 -3.14088 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00382 0.00007 0.00586 -0.00279 0.00372 0.00754 D32 2.14672 -0.00012 0.01019 -0.00660 0.00232 2.14903 D33 -2.13425 -0.00011 0.00904 -0.00552 0.00320 -2.13104 D34 3.13988 0.00004 0.00467 -0.00308 0.00224 -3.14106 D35 -1.00041 -0.00015 0.00900 -0.00688 0.00084 -0.99957 D36 1.00181 -0.00014 0.00785 -0.00580 0.00173 1.00354 D37 3.13972 0.00004 0.00487 -0.00322 0.00233 -3.14113 D38 0.00400 0.00007 0.00613 -0.00292 0.00389 0.00789 D39 0.00023 0.00000 0.00327 -0.00251 0.00097 0.00120 D40 -3.13549 0.00003 0.00453 -0.00221 0.00253 -3.13296 D41 -2.14672 0.00012 -0.01019 0.00660 -0.00232 -2.14903 D42 2.13425 0.00011 -0.00904 0.00552 -0.00320 2.13104 D43 -0.00382 -0.00007 -0.00586 0.00279 -0.00372 -0.00754 D44 1.00041 0.00015 -0.00900 0.00688 -0.00084 0.99957 D45 -1.00181 0.00014 -0.00785 0.00580 -0.00173 -1.00354 D46 -3.13988 -0.00004 -0.00467 0.00308 -0.00224 3.14106 D47 0.79934 0.00006 -0.00354 -0.01807 -0.01976 0.77958 D48 2.82033 0.00004 -0.00571 -0.01684 -0.02057 2.79976 D49 -1.41456 0.00016 -0.00425 -0.01708 -0.01865 -1.43321 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13198 -0.00011 0.00045 -0.00036 0.00040 -2.13158 D52 2.13035 -0.00002 -0.00276 0.00161 -0.00114 2.12921 D53 2.13198 0.00011 -0.00045 0.00036 -0.00040 2.13158 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02085 0.00009 -0.00321 0.00197 -0.00154 -2.02239 D56 -2.13035 0.00002 0.00276 -0.00161 0.00114 -2.12921 D57 2.02085 -0.00009 0.00321 -0.00197 0.00154 2.02239 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.79934 -0.00006 0.00354 0.01807 0.01976 -0.77958 D60 1.41456 -0.00016 0.00425 0.01708 0.01865 1.43321 D61 -2.82033 -0.00004 0.00571 0.01684 0.02057 -2.79976 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.313432 0.001800 NO RMS Displacement 0.058529 0.001200 NO Predicted change in Energy=-5.514290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106395 -0.813314 0.000751 2 8 0 -0.082735 -1.646529 -1.136641 3 6 0 -0.106395 -0.813314 -2.274033 4 6 0 -0.151348 0.609152 -1.810535 5 6 0 -0.151348 0.609152 -0.462747 6 1 0 -0.181882 1.448623 -2.506084 7 1 0 -0.181882 1.448623 0.232802 8 8 0 -0.089319 -1.360164 -3.360955 9 8 0 -0.089319 -1.360164 1.087673 10 6 0 -3.319625 3.780155 -1.860704 11 6 0 -2.223748 4.141841 -2.545396 12 1 0 -4.247086 3.474784 -2.367936 13 1 0 -2.210565 4.145738 -3.646618 14 6 0 -3.319625 3.780155 -0.412578 15 6 0 -2.223748 4.141841 0.272114 16 1 0 -4.247086 3.474784 0.094654 17 1 0 -2.210565 4.145738 1.373336 18 6 0 -0.960676 4.568991 -0.375832 19 1 0 -0.135799 3.896608 -0.007665 20 1 0 -0.715770 5.604209 -0.009913 21 6 0 -0.960676 4.568991 -1.897450 22 1 0 -0.135799 3.896608 -2.265617 23 1 0 -0.715770 5.604209 -2.263369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410130 0.000000 3 C 2.274783 1.410130 0.000000 4 C 2.303516 2.355194 1.496750 0.000000 5 C 1.496750 2.355194 2.303516 1.347788 0.000000 6 H 3.377318 3.386025 2.275061 1.090611 2.209269 7 H 2.275061 3.386025 3.377318 2.209269 1.090611 8 O 3.405937 2.242682 1.216856 2.507161 3.504521 9 O 1.216856 2.242682 3.405937 3.504521 2.507161 10 C 5.906760 6.360081 5.621000 4.482829 4.695479 11 C 5.959832 6.330383 5.395403 4.161100 4.594797 12 H 6.414341 6.714592 5.961704 5.029673 5.349454 13 H 6.505615 6.661682 5.559111 4.485423 5.185061 14 C 5.621000 6.360081 5.906760 4.695479 4.482829 15 C 5.395403 6.330383 5.959832 4.594797 4.161100 16 H 5.961704 6.714592 6.414341 5.349454 5.029673 17 H 5.559111 6.661682 6.505615 5.185061 4.485423 18 C 5.462675 6.323156 5.770803 4.288789 4.042634 19 H 4.710021 5.657187 5.226916 3.749393 3.318842 20 H 6.446398 7.365015 6.832435 5.339607 5.047200 21 C 5.770803 6.323156 5.462675 4.042634 4.288789 22 H 5.226916 5.657187 4.710021 3.318842 3.749393 23 H 6.832435 7.365015 6.446398 5.047200 5.339607 6 7 8 9 10 6 H 0.000000 7 H 2.738885 0.000000 8 O 2.937458 4.562121 0.000000 9 O 4.562121 2.937458 4.448629 0.000000 10 C 3.962069 4.434438 6.253680 6.749125 0.000000 11 C 3.379968 4.375046 5.957599 6.930154 1.341852 12 H 4.544259 5.234027 6.453668 7.252929 1.100326 13 H 3.562416 5.141973 5.907305 7.564930 2.133812 14 C 4.434438 3.962069 6.749125 6.253680 1.448126 15 C 4.375046 3.379968 6.930154 5.957599 2.425011 16 H 5.234027 4.544259 7.252929 6.453668 2.185602 17 H 5.141973 3.562416 7.564930 5.907305 3.438413 18 C 3.857615 3.273172 6.695156 6.168954 2.896851 19 H 3.498121 2.460199 6.235413 5.369877 3.685656 20 H 4.876966 4.196765 7.753994 7.078109 3.678677 21 C 3.273172 3.857615 6.168954 6.695156 2.487620 22 H 2.460199 3.498121 5.369877 6.235413 3.211583 23 H 4.196765 4.876966 7.078109 7.753994 3.204587 11 12 13 14 15 11 C 0.000000 12 H 2.137838 0.000000 13 H 1.101308 2.496523 0.000000 14 C 2.425011 2.185602 3.438413 0.000000 15 C 2.817511 3.392451 3.918757 1.341852 0.000000 16 H 3.392451 2.462589 4.312158 1.100326 2.137838 17 H 3.918757 4.312158 5.019954 2.133812 1.101308 18 C 2.546531 3.995780 3.526954 2.487620 1.482445 19 H 3.295414 4.759358 4.196272 3.211583 2.120836 20 H 3.292597 4.750254 4.193706 3.204587 2.119448 21 C 1.482445 3.495588 2.191108 2.896851 2.546531 22 H 2.120836 4.134136 2.504772 3.685656 3.295414 23 H 2.119448 4.124994 2.504980 3.678677 3.292597 16 17 18 19 20 16 H 0.000000 17 H 2.496523 0.000000 18 C 3.495588 2.191108 0.000000 19 H 4.134136 2.504772 1.126085 0.000000 20 H 4.124994 2.504980 1.124967 1.803405 0.000000 21 C 3.995780 3.526954 1.521618 2.168827 2.166668 22 H 4.759358 4.196272 2.168827 2.257952 2.887987 23 H 4.750254 4.193706 2.166668 2.887987 2.253456 21 22 23 21 C 0.000000 22 H 1.126085 0.000000 23 H 1.124967 1.803405 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001553 -2.581889 1.137392 2 8 0 -0.278782 -3.366886 0.000000 3 6 0 0.001553 -2.581889 -1.137392 4 6 0 0.475893 -1.240088 -0.673894 5 6 0 0.475893 -1.240088 0.673894 6 1 0 0.752093 -0.446767 -1.369443 7 1 0 0.752093 -0.446767 1.369443 8 8 0 -0.180993 -3.097655 -2.224314 9 8 0 -0.180993 -3.097655 2.224314 10 6 0 -1.325594 2.864530 -0.724063 11 6 0 -0.173170 2.803852 -1.408755 12 1 0 -2.300646 2.916563 -1.231295 13 1 0 -0.159471 2.802700 -2.509977 14 6 0 -1.325594 2.864530 0.724063 15 6 0 -0.173170 2.803852 1.408755 16 1 0 -2.300646 2.916563 1.231295 17 1 0 -0.159471 2.802700 2.509977 18 6 0 1.158808 2.743499 0.760809 19 1 0 1.683434 1.817600 1.128976 20 1 0 1.762709 3.619261 1.126728 21 6 0 1.158808 2.743499 -0.760809 22 1 0 1.683434 1.817600 -1.128976 23 1 0 1.762709 3.619261 -1.126728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2460441 0.3554107 0.3130554 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.4264388558 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001844 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=7.01D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.945328832792E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320067 -0.000139382 0.000031049 2 8 0.000261099 0.000317082 0.000000000 3 6 -0.000320067 -0.000139382 -0.000031049 4 6 0.000198449 0.000021626 -0.001112139 5 6 0.000198449 0.000021626 0.001112139 6 1 -0.000126640 -0.000203697 -0.000880578 7 1 -0.000126640 -0.000203697 0.000880578 8 8 0.000088326 0.000111426 0.000644933 9 8 0.000088326 0.000111426 -0.000644933 10 6 -0.000109524 -0.000098346 0.000070536 11 6 0.000422286 0.000151572 -0.000092910 12 1 0.000010577 -0.000011415 -0.000008279 13 1 -0.000079513 0.000115659 -0.000015245 14 6 -0.000109524 -0.000098346 -0.000070536 15 6 0.000422286 0.000151572 0.000092910 16 1 0.000010577 -0.000011415 0.000008279 17 1 -0.000079513 0.000115659 0.000015245 18 6 -0.000493177 -0.000596827 0.000103786 19 1 0.000001836 0.000311430 -0.000081625 20 1 0.000276899 0.000179413 0.000160447 21 6 -0.000493177 -0.000596827 -0.000103786 22 1 0.000001836 0.000311430 0.000081625 23 1 0.000276899 0.000179413 -0.000160447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112139 RMS 0.000334416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603953 RMS 0.000238834 Search for a local minimum. Step number 20 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -4.79D-05 DEPred=-5.51D-05 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 1.6883D+00 1.5985D+00 Trust test= 8.69D-01 RLast= 5.33D-01 DXMaxT set to 1.60D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00028 0.00118 0.00542 0.00581 0.00778 Eigenvalues --- 0.00991 0.01128 0.01350 0.01483 0.01563 Eigenvalues --- 0.01618 0.01804 0.01920 0.02094 0.02108 Eigenvalues --- 0.02380 0.02507 0.03751 0.04252 0.04310 Eigenvalues --- 0.04911 0.05328 0.06671 0.07089 0.07740 Eigenvalues --- 0.08560 0.09937 0.10850 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16048 0.18375 0.21197 Eigenvalues --- 0.22000 0.22573 0.24851 0.25000 0.26140 Eigenvalues --- 0.29745 0.30291 0.30923 0.30950 0.31214 Eigenvalues --- 0.32889 0.33395 0.33491 0.33540 0.33550 Eigenvalues --- 0.33624 0.33888 0.34552 0.34696 0.36858 Eigenvalues --- 0.40226 0.42921 0.51197 0.53578 0.63724 Eigenvalues --- 0.93995 0.96567 1.08347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.06123531D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67316 -0.44026 1.05169 -0.52476 0.24017 Iteration 1 RMS(Cart)= 0.05312726 RMS(Int)= 0.00683913 Iteration 2 RMS(Cart)= 0.01371785 RMS(Int)= 0.00137329 Iteration 3 RMS(Cart)= 0.00014818 RMS(Int)= 0.00137132 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00137132 ClnCor: largest displacement from symmetrization is 8.15D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66476 -0.00044 -0.00153 0.00009 -0.00216 2.66260 R2 2.82845 -0.00018 0.00052 0.00029 0.00109 2.82953 R3 2.29952 -0.00062 -0.00030 -0.00016 -0.00045 2.29907 R4 2.66476 -0.00044 -0.00153 0.00009 -0.00216 2.66260 R5 2.82845 -0.00018 0.00052 0.00029 0.00109 2.82953 R6 2.29952 -0.00062 -0.00030 -0.00016 -0.00045 2.29907 R7 2.54695 0.00160 0.00293 -0.00055 0.00382 2.55077 R8 2.06096 0.00031 0.00072 0.00022 0.00130 2.06226 R9 2.06096 0.00031 0.00072 0.00022 0.00130 2.06226 R10 4.64910 0.00007 0.10672 0.01959 0.12625 4.77535 R11 4.64910 0.00007 0.10672 0.01959 0.12625 4.77535 R12 2.53573 0.00017 0.00033 0.00005 0.00047 2.53620 R13 2.07932 0.00000 0.00001 -0.00005 -0.00004 2.07928 R14 2.73656 0.00006 0.00035 -0.00024 0.00028 2.73685 R15 2.08117 0.00001 -0.00004 -0.00003 -0.00006 2.08111 R16 2.80142 -0.00026 -0.00082 -0.00027 -0.00117 2.80024 R17 2.53573 0.00017 0.00033 0.00005 0.00047 2.53620 R18 2.07932 0.00000 0.00001 -0.00005 -0.00004 2.07928 R19 2.08117 0.00001 -0.00004 -0.00003 -0.00006 2.08111 R20 2.80142 -0.00026 -0.00082 -0.00027 -0.00117 2.80024 R21 2.12799 -0.00013 -0.00054 0.00003 -0.00070 2.12730 R22 2.12588 0.00028 0.00046 0.00055 0.00101 2.12689 R23 2.87544 0.00037 -0.00068 0.00072 -0.00069 2.87475 R24 2.12799 -0.00013 -0.00054 0.00003 -0.00070 2.12730 R25 2.12588 0.00028 0.00046 0.00055 0.00101 2.12689 A1 1.88839 0.00023 0.00141 -0.00010 0.00206 1.89045 A2 2.04282 -0.00034 -0.00090 -0.00001 -0.00128 2.04154 A3 2.35198 0.00010 -0.00051 0.00011 -0.00078 2.35120 A4 1.87671 0.00022 -0.00044 0.00000 -0.00073 1.87598 A5 1.88839 0.00023 0.00141 -0.00010 0.00206 1.89045 A6 2.04282 -0.00034 -0.00090 -0.00001 -0.00128 2.04154 A7 2.35198 0.00010 -0.00051 0.00011 -0.00078 2.35120 A8 1.88564 -0.00034 -0.00119 0.00010 -0.00169 1.88395 A9 2.13515 -0.00011 -0.00916 -0.00085 -0.01414 2.12101 A10 2.26238 0.00045 0.01035 0.00075 0.01584 2.27823 A11 1.88564 -0.00034 -0.00119 0.00010 -0.00169 1.88395 A12 2.13515 -0.00011 -0.00916 -0.00085 -0.01414 2.12101 A13 2.26238 0.00045 0.01035 0.00075 0.01584 2.27823 A14 2.35046 -0.00071 -0.03190 -0.00038 -0.02438 2.32609 A15 2.35046 -0.00071 -0.03190 -0.00038 -0.02438 2.32609 A16 2.12700 -0.00002 -0.00020 -0.00007 -0.00029 2.12671 A17 2.10628 0.00003 0.00012 0.00015 0.00031 2.10659 A18 2.04990 0.00000 0.00007 -0.00008 -0.00002 2.04988 A19 2.11876 -0.00001 -0.00001 -0.00016 -0.00006 2.11870 A20 2.15373 -0.00007 -0.00068 -0.00013 -0.00104 2.15269 A21 2.01067 0.00007 0.00069 0.00029 0.00110 2.01177 A22 2.10628 0.00003 0.00012 0.00015 0.00031 2.10659 A23 2.04990 0.00000 0.00007 -0.00008 -0.00002 2.04988 A24 2.12700 -0.00002 -0.00020 -0.00007 -0.00029 2.12671 A25 2.11876 -0.00001 -0.00001 -0.00016 -0.00006 2.11870 A26 2.15373 -0.00007 -0.00068 -0.00013 -0.00104 2.15269 A27 2.01067 0.00007 0.00069 0.00029 0.00110 2.01177 A28 1.88512 -0.00006 -0.00022 0.00159 0.00111 1.88623 A29 1.88438 0.00006 0.00136 0.00005 0.00172 1.88610 A30 2.02315 0.00004 0.00052 -0.00001 0.00076 2.02390 A31 1.85839 -0.00017 -0.00171 -0.00115 -0.00311 1.85528 A32 1.90386 0.00018 0.00021 -0.00134 -0.00051 1.90335 A33 1.90209 -0.00007 -0.00038 0.00076 -0.00031 1.90178 A34 2.22985 0.00016 0.05714 0.00952 0.06862 2.29847 A35 2.02315 0.00004 0.00052 -0.00001 0.00076 2.02390 A36 1.88512 -0.00006 -0.00022 0.00159 0.00111 1.88623 A37 1.88438 0.00006 0.00136 0.00005 0.00172 1.88610 A38 1.90386 0.00018 0.00021 -0.00134 -0.00051 1.90335 A39 1.90209 -0.00007 -0.00038 0.00076 -0.00031 1.90178 A40 1.85839 -0.00017 -0.00171 -0.00115 -0.00311 1.85528 A41 2.22985 0.00016 0.05714 0.00952 0.06862 2.29847 D1 0.00321 -0.00012 -0.00221 -0.00118 -0.00340 -0.00019 D2 -3.14017 0.00000 -0.00083 -0.00009 -0.00093 -3.14109 D3 -0.00199 0.00008 0.00138 0.00073 0.00211 0.00012 D4 3.13526 0.00007 0.00155 0.00190 0.00344 3.13869 D5 -3.14135 -0.00007 -0.00036 -0.00063 -0.00099 3.14084 D6 -0.00411 -0.00008 -0.00019 0.00054 0.00034 -0.00377 D7 -0.00321 0.00012 0.00221 0.00118 0.00340 0.00019 D8 3.14017 0.00000 0.00083 0.00009 0.00093 3.14109 D9 0.00199 -0.00008 -0.00138 -0.00073 -0.00211 -0.00012 D10 -3.13526 -0.00007 -0.00155 -0.00190 -0.00344 -3.13869 D11 3.14135 0.00007 0.00036 0.00063 0.00099 -3.14084 D12 0.00411 0.00008 0.00019 -0.00054 -0.00034 0.00377 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13683 0.00001 -0.00013 -0.00128 -0.00138 -3.13821 D15 3.13683 -0.00001 0.00013 0.00128 0.00138 3.13821 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.06970 0.00006 -0.21508 -0.01483 -0.22985 2.98364 D18 0.07726 0.00007 -0.21525 -0.01627 -0.23143 -0.15417 D19 3.06970 -0.00006 0.21508 0.01483 0.22985 -2.98364 D20 -0.07726 -0.00007 0.21525 0.01627 0.23143 0.15417 D21 -1.28421 0.00002 0.17383 0.01232 0.18724 -1.09697 D22 1.28421 -0.00002 -0.17383 -0.01232 -0.18724 1.09697 D23 -0.00120 0.00005 0.00205 0.00073 0.00287 0.00167 D24 3.13296 0.00003 0.00245 0.00064 0.00319 3.13615 D25 3.14113 0.00011 0.00385 0.00186 0.00601 -3.13604 D26 -0.00789 0.00010 0.00425 0.00177 0.00632 -0.00157 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14088 -0.00006 -0.00172 -0.00108 -0.00300 3.13788 D29 -3.14088 0.00006 0.00172 0.00108 0.00300 -3.13788 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00754 -0.00009 -0.00406 -0.00170 -0.00604 0.00150 D32 2.14903 0.00013 -0.00359 -0.00221 -0.00531 2.14372 D33 -2.13104 -0.00008 -0.00501 -0.00272 -0.00751 -2.13855 D34 -3.14106 -0.00011 -0.00369 -0.00178 -0.00575 3.13637 D35 -0.99957 0.00011 -0.00322 -0.00229 -0.00502 -1.00459 D36 1.00354 -0.00009 -0.00463 -0.00281 -0.00722 0.99632 D37 -3.14113 -0.00011 -0.00385 -0.00186 -0.00601 3.13604 D38 0.00789 -0.00010 -0.00425 -0.00177 -0.00632 0.00157 D39 0.00120 -0.00005 -0.00205 -0.00073 -0.00287 -0.00167 D40 -3.13296 -0.00003 -0.00245 -0.00064 -0.00319 -3.13615 D41 -2.14903 -0.00013 0.00359 0.00221 0.00531 -2.14372 D42 2.13104 0.00008 0.00501 0.00272 0.00751 2.13855 D43 -0.00754 0.00009 0.00406 0.00170 0.00604 -0.00150 D44 0.99957 -0.00011 0.00322 0.00229 0.00502 1.00459 D45 -1.00354 0.00009 0.00463 0.00281 0.00722 -0.99632 D46 3.14106 0.00011 0.00369 0.00178 0.00575 -3.13637 D47 0.77958 0.00000 0.02698 0.00299 0.02864 0.80821 D48 2.79976 -0.00005 0.02759 0.00323 0.02960 2.82936 D49 -1.43321 -0.00013 0.02634 0.00281 0.02728 -1.40593 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13158 -0.00009 -0.00025 -0.00104 -0.00160 -2.13318 D52 2.12921 0.00005 0.00188 0.00065 0.00256 2.13177 D53 2.13158 0.00009 0.00025 0.00104 0.00160 2.13318 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02239 0.00014 0.00212 0.00169 0.00416 -2.01823 D56 -2.12921 -0.00005 -0.00188 -0.00065 -0.00256 -2.13177 D57 2.02239 -0.00014 -0.00212 -0.00169 -0.00416 2.01823 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.77958 0.00000 -0.02698 -0.00299 -0.02864 -0.80821 D60 1.43321 0.00013 -0.02634 -0.00281 -0.02728 1.40593 D61 -2.79976 0.00005 -0.02759 -0.00323 -0.02960 -2.82936 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.334738 0.001800 NO RMS Displacement 0.058177 0.001200 NO Predicted change in Energy=-2.630116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128479 -0.835710 -0.000473 2 8 0 -0.175101 -1.667694 -1.136641 3 6 0 -0.128479 -0.835710 -2.272809 4 6 0 -0.048505 0.586548 -1.811545 5 6 0 -0.048505 0.586548 -0.461737 6 1 0 -0.004746 1.414819 -2.520762 7 1 0 -0.004746 1.414819 0.247480 8 8 0 -0.158598 -1.382888 -3.359015 9 8 0 -0.158598 -1.382888 1.085733 10 6 0 -3.336067 3.784412 -1.860779 11 6 0 -2.244189 4.158001 -2.545953 12 1 0 -4.261087 3.471742 -2.367979 13 1 0 -2.233249 4.167258 -3.647133 14 6 0 -3.336067 3.784412 -0.412503 15 6 0 -2.244189 4.158001 0.272671 16 1 0 -4.261087 3.471742 0.094697 17 1 0 -2.233249 4.167258 1.373851 18 6 0 -0.984267 4.591139 -0.376015 19 1 0 -0.155084 3.924328 -0.008514 20 1 0 -0.741760 5.627559 -0.010256 21 6 0 -0.984267 4.591139 -1.897267 22 1 0 -0.155084 3.924328 -2.264768 23 1 0 -0.741760 5.627559 -2.263026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408988 0.000000 3 C 2.272336 1.408988 0.000000 4 C 2.304170 2.356508 1.497324 0.000000 5 C 1.497324 2.356508 2.304170 1.349808 0.000000 6 H 3.381131 3.383296 2.267525 1.091300 2.219804 7 H 2.267525 3.383296 3.381131 2.219804 1.091300 8 O 3.402957 2.240610 1.216616 2.507083 3.505000 9 O 1.216616 2.240610 3.402957 3.505000 2.507083 10 C 5.924094 6.343622 5.639496 4.586591 4.794967 11 C 5.991064 6.340820 5.430284 4.256249 4.681907 12 H 6.421657 6.680215 5.970063 5.136127 5.450132 13 H 6.538951 6.677216 5.598975 4.578643 5.267005 14 C 5.639496 6.343622 5.924094 4.794967 4.586591 15 C 5.430284 6.340820 5.991064 4.681907 4.256249 16 H 5.970063 6.680215 6.421657 5.450132 5.136127 17 H 5.598975 6.677216 6.538951 5.267005 4.578643 18 C 5.506733 6.356595 5.812134 4.355818 4.113362 19 H 4.760119 5.704715 5.271214 3.795135 3.370095 20 H 6.492307 7.403415 6.875253 5.397873 5.108446 21 C 5.812134 6.356595 5.506733 4.113362 4.355818 22 H 5.271214 5.704715 4.760119 3.370095 3.795135 23 H 6.875253 7.403415 6.492307 5.108446 5.397873 6 7 8 9 10 6 H 0.000000 7 H 2.768241 0.000000 8 O 2.924638 4.567017 0.000000 9 O 4.567017 2.924638 4.444749 0.000000 10 C 4.141044 4.599720 6.248361 6.743830 0.000000 11 C 3.541297 4.510367 5.975970 6.945523 1.342099 12 H 4.729768 5.402591 6.432729 7.233670 1.100307 13 H 3.716297 5.264044 5.932227 7.583425 2.133973 14 C 4.599720 4.141044 6.743830 6.248361 1.448277 15 C 4.510367 3.541297 6.945523 5.975970 2.425567 16 H 5.402591 4.729768 7.233670 6.432729 2.185706 17 H 5.264044 3.716297 7.583425 5.932227 3.438839 18 C 3.955807 3.381896 6.728226 6.205437 2.895911 19 H 3.554100 2.527008 6.276338 5.418850 3.683628 20 H 4.959134 4.284483 7.791061 7.119525 3.681312 21 C 3.381896 3.955807 6.205437 6.728226 2.486585 22 H 2.527008 3.554100 5.418850 6.276338 3.209585 23 H 4.284483 4.959134 7.119525 7.791061 3.207713 11 12 13 14 15 11 C 0.000000 12 H 2.137873 0.000000 13 H 1.101274 2.496418 0.000000 14 C 2.425567 2.185706 3.438839 0.000000 15 C 2.818623 3.392913 3.919830 1.342099 0.000000 16 H 3.392913 2.462676 4.312443 1.100307 2.137873 17 H 3.919830 4.312443 5.020985 2.133973 1.101274 18 C 2.546299 3.994812 3.527017 2.486585 1.481826 19 H 3.295081 4.757223 4.197301 3.209585 2.120855 20 H 3.293425 4.753111 4.193316 3.207713 2.120599 21 C 1.481826 3.494592 2.191270 2.895911 2.546299 22 H 2.120855 4.132160 2.507732 3.683628 3.295081 23 H 2.120599 4.128464 2.504550 3.681312 3.293425 16 17 18 19 20 16 H 0.000000 17 H 2.496418 0.000000 18 C 3.494592 2.191270 0.000000 19 H 4.132160 2.507732 1.125717 0.000000 20 H 4.128464 2.504550 1.125502 1.801441 0.000000 21 C 3.994812 3.527017 1.521251 2.167849 2.166514 22 H 4.757223 4.197301 2.167849 2.256254 2.885829 23 H 4.753111 4.193316 2.166514 2.885829 2.252770 21 22 23 21 C 0.000000 22 H 1.125717 0.000000 23 H 1.125502 1.801441 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003879 -2.595360 1.136168 2 8 0 -0.337076 -3.355702 0.000000 3 6 0 0.003879 -2.595360 -1.136168 4 6 0 0.586988 -1.295668 -0.674904 5 6 0 0.586988 -1.295668 0.674904 6 1 0 0.923942 -0.537770 -1.384121 7 1 0 0.923942 -0.537770 1.384121 8 8 0 -0.219852 -3.095615 -2.222374 9 8 0 -0.219852 -3.095615 2.222374 10 6 0 -1.340187 2.866109 -0.724138 11 6 0 -0.186908 2.824693 -1.409312 12 1 0 -2.315855 2.904770 -1.231338 13 1 0 -0.173382 2.829428 -2.510492 14 6 0 -1.340187 2.866109 0.724138 15 6 0 -0.186908 2.824693 1.409312 16 1 0 -2.315855 2.904770 1.231338 17 1 0 -0.173382 2.829428 2.510492 18 6 0 1.144598 2.778822 0.760626 19 1 0 1.680623 1.859660 1.128127 20 1 0 1.741574 3.660068 1.126385 21 6 0 1.144598 2.778822 -0.760626 22 1 0 1.680623 1.859660 -1.128127 23 1 0 1.741574 3.660068 -1.126385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322679 0.3511767 0.3107036 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.4474042594 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000271 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 32 Cut=1.00D-07 Err=2.97D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.944896854938E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017982 0.000178545 0.000105531 2 8 0.000005713 -0.000215954 0.000000000 3 6 -0.000017982 0.000178545 -0.000105531 4 6 0.000148971 -0.000160172 0.001137256 5 6 0.000148971 -0.000160172 -0.001137256 6 1 -0.000175972 0.000128410 0.000680822 7 1 -0.000175972 0.000128410 -0.000680822 8 8 0.000001507 -0.000041468 -0.000256940 9 8 0.000001507 -0.000041468 0.000256940 10 6 0.000046316 0.000025753 0.000062586 11 6 -0.000133474 -0.000037682 0.000096355 12 1 0.000008917 -0.000020027 0.000008949 13 1 -0.000010902 0.000011712 0.000009453 14 6 0.000046316 0.000025753 -0.000062586 15 6 -0.000133474 -0.000037682 -0.000096355 16 1 0.000008917 -0.000020027 -0.000008949 17 1 -0.000010902 0.000011712 -0.000009453 18 6 0.000067045 0.000074842 0.000287193 19 1 0.000070290 -0.000066381 0.000037763 20 1 -0.000007573 0.000014445 0.000085086 21 6 0.000067045 0.000074842 -0.000287193 22 1 0.000070290 -0.000066381 -0.000037763 23 1 -0.000007573 0.000014445 -0.000085086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137256 RMS 0.000248683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501816 RMS 0.000183493 Search for a local minimum. Step number 21 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 DE= 4.32D-05 DEPred=-2.63D-05 R=-1.64D+00 Trust test=-1.64D+00 RLast= 5.76D-01 DXMaxT set to 7.99D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00026 0.00069 0.00463 0.00580 0.00820 Eigenvalues --- 0.00991 0.01139 0.01365 0.01504 0.01570 Eigenvalues --- 0.01622 0.01744 0.01907 0.02094 0.02108 Eigenvalues --- 0.02396 0.02482 0.03710 0.04345 0.04585 Eigenvalues --- 0.04915 0.05387 0.06872 0.07121 0.07753 Eigenvalues --- 0.08501 0.08922 0.10932 0.15991 0.15992 Eigenvalues --- 0.16000 0.16000 0.16050 0.18450 0.21169 Eigenvalues --- 0.22000 0.22567 0.24933 0.25000 0.26120 Eigenvalues --- 0.29539 0.29728 0.30850 0.30950 0.31212 Eigenvalues --- 0.32892 0.33491 0.33494 0.33550 0.33560 Eigenvalues --- 0.33751 0.33913 0.34601 0.34888 0.37030 Eigenvalues --- 0.40724 0.42920 0.51896 0.53581 0.63724 Eigenvalues --- 0.92165 0.96567 1.09760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.03830359D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64102 0.75330 -0.50360 0.76235 -0.65306 Iteration 1 RMS(Cart)= 0.03069610 RMS(Int)= 0.00127007 Iteration 2 RMS(Cart)= 0.00148164 RMS(Int)= 0.00107966 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00107966 ClnCor: largest displacement from symmetrization is 5.21D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66260 0.00024 0.00123 -0.00032 0.00035 2.66295 R2 2.82953 0.00002 0.00001 -0.00046 -0.00023 2.82930 R3 2.29907 0.00025 0.00007 -0.00005 0.00002 2.29909 R4 2.66260 0.00024 0.00123 -0.00032 0.00035 2.66295 R5 2.82953 0.00002 0.00001 -0.00046 -0.00023 2.82930 R6 2.29907 0.00025 0.00007 -0.00005 0.00002 2.29909 R7 2.55077 -0.00150 -0.00289 0.00058 -0.00119 2.54958 R8 2.06226 -0.00023 -0.00062 0.00003 -0.00032 2.06194 R9 2.06226 -0.00023 -0.00062 0.00003 -0.00032 2.06194 R10 4.77535 -0.00002 -0.04751 0.01271 -0.03484 4.74052 R11 4.77535 -0.00002 -0.04751 0.01271 -0.03484 4.74052 R12 2.53620 -0.00008 -0.00015 0.00005 -0.00002 2.53618 R13 2.07928 -0.00001 0.00006 -0.00004 0.00001 2.07929 R14 2.73685 -0.00013 -0.00029 -0.00004 -0.00017 2.73667 R15 2.08111 -0.00001 -0.00003 0.00007 0.00004 2.08115 R16 2.80024 0.00006 -0.00007 0.00034 0.00020 2.80044 R17 2.53620 -0.00008 -0.00015 0.00005 -0.00002 2.53618 R18 2.07928 -0.00001 0.00006 -0.00004 0.00001 2.07929 R19 2.08111 -0.00001 -0.00003 0.00007 0.00004 2.08115 R20 2.80024 0.00006 -0.00007 0.00034 0.00020 2.80044 R21 2.12730 0.00002 0.00046 -0.00010 0.00022 2.12752 R22 2.12689 0.00004 -0.00009 0.00003 -0.00007 2.12682 R23 2.87475 0.00019 0.00066 0.00051 0.00059 2.87534 R24 2.12730 0.00002 0.00046 -0.00010 0.00022 2.12752 R25 2.12689 0.00004 -0.00009 0.00003 -0.00007 2.12682 A1 1.89045 -0.00017 -0.00116 0.00015 -0.00043 1.89002 A2 2.04154 0.00018 0.00073 -0.00019 0.00025 2.04178 A3 2.35120 -0.00001 0.00043 0.00004 0.00018 2.35138 A4 1.87598 -0.00023 0.00032 0.00000 0.00009 1.87608 A5 1.89045 -0.00017 -0.00116 0.00015 -0.00043 1.89002 A6 2.04154 0.00018 0.00073 -0.00019 0.00025 2.04178 A7 2.35120 -0.00001 0.00043 0.00004 0.00018 2.35138 A8 1.88395 0.00028 0.00100 -0.00015 0.00038 1.88433 A9 2.12101 0.00005 0.00499 0.00084 0.00261 2.12362 A10 2.27823 -0.00034 -0.00599 -0.00069 -0.00299 2.27524 A11 1.88395 0.00028 0.00100 -0.00015 0.00038 1.88433 A12 2.12101 0.00005 0.00499 0.00084 0.00261 2.12362 A13 2.27823 -0.00034 -0.00599 -0.00069 -0.00299 2.27524 A14 2.32609 0.00059 0.00199 0.00152 0.00973 2.33582 A15 2.32609 0.00059 0.00199 0.00152 0.00973 2.33582 A16 2.12671 0.00000 0.00001 0.00003 0.00003 2.12675 A17 2.10659 0.00002 -0.00007 0.00001 -0.00004 2.10655 A18 2.04988 -0.00002 0.00006 -0.00004 0.00001 2.04988 A19 2.11870 -0.00003 -0.00020 -0.00008 -0.00017 2.11853 A20 2.15269 0.00005 0.00032 0.00015 0.00026 2.15296 A21 2.01177 -0.00002 -0.00013 -0.00007 -0.00009 2.01168 A22 2.10659 0.00002 -0.00007 0.00001 -0.00004 2.10655 A23 2.04988 -0.00002 0.00006 -0.00004 0.00001 2.04988 A24 2.12671 0.00000 0.00001 0.00003 0.00003 2.12675 A25 2.11870 -0.00003 -0.00020 -0.00008 -0.00017 2.11853 A26 2.15269 0.00005 0.00032 0.00015 0.00026 2.15296 A27 2.01177 -0.00002 -0.00013 -0.00007 -0.00009 2.01168 A28 1.88623 0.00014 0.00008 -0.00033 -0.00042 1.88580 A29 1.88610 -0.00005 -0.00020 0.00008 0.00013 1.88623 A30 2.02390 -0.00007 -0.00027 -0.00015 -0.00022 2.02368 A31 1.85528 0.00003 -0.00011 0.00025 -0.00005 1.85523 A32 1.90335 -0.00017 -0.00030 0.00010 0.00023 1.90358 A33 1.90178 0.00014 0.00080 0.00009 0.00034 1.90212 A34 2.29847 -0.00009 -0.02928 0.00487 -0.02287 2.27561 A35 2.02390 -0.00007 -0.00027 -0.00015 -0.00022 2.02368 A36 1.88623 0.00014 0.00008 -0.00033 -0.00042 1.88580 A37 1.88610 -0.00005 -0.00020 0.00008 0.00013 1.88623 A38 1.90335 -0.00017 -0.00030 0.00010 0.00023 1.90358 A39 1.90178 0.00014 0.00080 0.00009 0.00034 1.90212 A40 1.85528 0.00003 -0.00011 0.00025 -0.00005 1.85523 A41 2.29847 -0.00009 -0.02928 0.00487 -0.02287 2.27561 D1 -0.00019 -0.00001 0.00004 -0.00009 -0.00007 -0.00026 D2 -3.14109 -0.00001 -0.00024 0.00007 -0.00021 -3.14130 D3 0.00012 0.00001 -0.00003 0.00005 0.00004 0.00016 D4 3.13869 -0.00001 0.00000 -0.00009 -0.00016 3.13853 D5 3.14084 0.00000 0.00033 -0.00014 0.00022 3.14106 D6 -0.00377 -0.00002 0.00036 -0.00028 0.00001 -0.00376 D7 0.00019 0.00001 -0.00004 0.00009 0.00007 0.00026 D8 3.14109 0.00001 0.00024 -0.00007 0.00021 3.14130 D9 -0.00012 -0.00001 0.00003 -0.00005 -0.00004 -0.00016 D10 -3.13869 0.00001 0.00000 0.00009 0.00016 -3.13853 D11 -3.14084 0.00000 -0.00033 0.00014 -0.00022 -3.14106 D12 0.00377 0.00002 -0.00036 0.00028 -0.00001 0.00376 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13821 0.00002 -0.00007 0.00016 0.00021 -3.13799 D15 3.13821 -0.00002 0.00007 -0.00016 -0.00021 3.13799 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.98364 0.00002 0.10998 0.00341 0.11362 3.09726 D18 -0.15417 0.00005 0.10991 0.00359 0.11386 -0.04031 D19 -2.98364 -0.00002 -0.10998 -0.00341 -0.11362 -3.09726 D20 0.15417 -0.00005 -0.10991 -0.00359 -0.11386 0.04031 D21 -1.09697 -0.00004 -0.09075 -0.00097 -0.09077 -1.18775 D22 1.09697 0.00004 0.09075 0.00097 0.09077 1.18775 D23 0.00167 -0.00001 0.00108 -0.00031 0.00084 0.00252 D24 3.13615 0.00000 0.00018 0.00048 0.00073 3.13688 D25 -3.13604 -0.00006 0.00093 -0.00016 0.00100 -3.13504 D26 -0.00157 -0.00005 0.00003 0.00063 0.00089 -0.00068 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13788 0.00005 0.00014 -0.00014 -0.00015 3.13773 D29 -3.13788 -0.00005 -0.00014 0.00014 0.00015 -3.13773 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00150 0.00005 -0.00003 -0.00060 -0.00085 0.00065 D32 2.14372 -0.00013 -0.00055 -0.00084 -0.00104 2.14268 D33 -2.13855 -0.00004 -0.00075 -0.00068 -0.00124 -2.13980 D34 3.13637 0.00006 -0.00088 0.00014 -0.00096 3.13542 D35 -1.00459 -0.00012 -0.00141 -0.00010 -0.00115 -1.00574 D36 0.99632 -0.00003 -0.00160 0.00007 -0.00135 0.99497 D37 3.13604 0.00006 -0.00093 0.00016 -0.00100 3.13504 D38 0.00157 0.00005 -0.00003 -0.00063 -0.00089 0.00068 D39 -0.00167 0.00001 -0.00108 0.00031 -0.00084 -0.00252 D40 -3.13615 0.00000 -0.00018 -0.00048 -0.00073 -3.13688 D41 -2.14372 0.00013 0.00055 0.00084 0.00104 -2.14268 D42 2.13855 0.00004 0.00075 0.00068 0.00124 2.13980 D43 -0.00150 -0.00005 0.00003 0.00060 0.00085 -0.00065 D44 1.00459 0.00012 0.00141 0.00010 0.00115 1.00574 D45 -0.99632 0.00003 0.00160 -0.00007 0.00135 -0.99497 D46 -3.13637 -0.00006 0.00088 -0.00014 0.00096 -3.13542 D47 0.80821 0.00002 -0.01240 0.00292 -0.01058 0.79763 D48 2.82936 0.00005 -0.01265 0.00298 -0.01065 2.81870 D49 -1.40593 0.00014 -0.01191 0.00327 -0.01016 -1.41610 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13318 0.00001 0.00033 0.00047 0.00054 -2.13264 D52 2.13177 -0.00001 0.00019 0.00007 0.00028 2.13206 D53 2.13318 -0.00001 -0.00033 -0.00047 -0.00054 2.13264 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01823 -0.00002 -0.00014 -0.00040 -0.00026 -2.01849 D56 -2.13177 0.00001 -0.00019 -0.00007 -0.00028 -2.13206 D57 2.01823 0.00002 0.00014 0.00040 0.00026 2.01849 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.80821 -0.00002 0.01240 -0.00292 0.01058 -0.79763 D60 1.40593 -0.00014 0.01191 -0.00327 0.01016 1.41610 D61 -2.82936 -0.00005 0.01265 -0.00298 0.01065 -2.81870 Item Value Threshold Converged? Maximum Force 0.001502 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.163281 0.001800 NO RMS Displacement 0.030371 0.001200 NO Predicted change in Energy=-2.934156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104635 -0.841168 -0.000285 2 8 0 -0.110507 -1.674492 -1.136641 3 6 0 -0.104635 -0.841168 -2.272997 4 6 0 -0.094231 0.583006 -1.811230 5 6 0 -0.094231 0.583006 -0.462052 6 1 0 -0.091151 1.414413 -2.517854 7 1 0 -0.091151 1.414413 0.244572 8 8 0 -0.108176 -1.388951 -3.359321 9 8 0 -0.108176 -1.388951 1.086039 10 6 0 -3.336607 3.799306 -1.860734 11 6 0 -2.241499 4.163381 -2.545857 12 1 0 -4.264362 3.494842 -2.367942 13 1 0 -2.230911 4.173392 -3.647056 14 6 0 -3.336607 3.799306 -0.412548 15 6 0 -2.241499 4.163381 0.272575 16 1 0 -4.264362 3.494842 0.094660 17 1 0 -2.230911 4.173392 1.373774 18 6 0 -0.977278 4.584566 -0.375859 19 1 0 -0.154832 3.909418 -0.008079 20 1 0 -0.724646 5.618402 -0.009749 21 6 0 -0.977278 4.584566 -1.897423 22 1 0 -0.154832 3.909418 -2.265203 23 1 0 -0.724646 5.618402 -2.263533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409173 0.000000 3 C 2.272712 1.409173 0.000000 4 C 2.303889 2.356190 1.497200 0.000000 5 C 1.497200 2.356190 2.303889 1.349179 0.000000 6 H 3.380234 3.383705 2.268873 1.091130 2.217560 7 H 2.268873 3.383705 3.380234 2.217560 1.091130 8 O 3.403411 2.240948 1.216626 2.507069 3.504708 9 O 1.216626 2.240948 3.403411 3.504708 2.507069 10 C 5.953228 6.394881 5.670063 4.567279 4.776390 11 C 6.007631 6.372423 5.448500 4.239047 4.666057 12 H 6.458337 6.744823 6.009437 5.116513 5.431501 13 H 6.554830 6.707909 5.617375 4.563609 5.253620 14 C 5.670063 6.394881 5.953228 4.776390 4.567279 15 C 5.448500 6.372423 6.007631 4.666057 4.239047 16 H 6.009437 6.744823 6.458337 5.431501 5.116513 17 H 5.617375 6.707909 6.554830 5.253620 4.563609 18 C 5.508281 6.364424 5.813711 4.341952 4.098742 19 H 4.750858 5.696988 5.263121 3.784184 3.357794 20 H 6.489264 7.404955 6.872609 5.384977 5.094823 21 C 5.813711 6.364424 5.508281 4.098742 4.341952 22 H 5.263121 5.696988 4.750858 3.357794 3.784184 23 H 6.872609 7.404955 6.489264 5.094823 5.384977 6 7 8 9 10 6 H 0.000000 7 H 2.762426 0.000000 8 O 2.926979 4.565872 0.000000 9 O 4.565872 2.926979 4.445360 0.000000 10 C 4.080749 4.544559 6.291784 6.784118 0.000000 11 C 3.490216 4.468480 6.003431 6.969227 1.342090 12 H 4.665442 5.345008 6.489080 7.283908 1.100313 13 H 3.669555 5.228318 5.960575 7.605778 2.133882 14 C 4.544559 4.080749 6.784118 6.291784 1.448186 15 C 4.468480 3.490216 6.969227 6.003431 2.425452 16 H 5.345008 4.665442 7.283908 6.489080 2.185634 17 H 5.228318 3.669555 7.605778 5.960575 3.438684 18 C 3.927242 3.349631 6.733446 6.210909 2.896191 19 H 3.539502 2.508573 6.269427 5.410360 3.683497 20 H 4.936135 4.259051 7.791192 7.119255 3.682065 21 C 3.349631 3.927242 6.210909 6.733446 2.486849 22 H 2.508573 3.539502 5.410360 6.269427 3.209271 23 H 4.259051 4.936135 7.119255 7.791192 3.208380 11 12 13 14 15 11 C 0.000000 12 H 2.137890 0.000000 13 H 1.101296 2.496295 0.000000 14 C 2.425452 2.185634 3.438684 0.000000 15 C 2.818431 3.392823 3.919658 1.342090 0.000000 16 H 3.392823 2.462603 4.312285 1.100313 2.137890 17 H 3.919658 4.312285 5.020830 2.133882 1.101296 18 C 2.546476 3.995099 3.527235 2.486849 1.481931 19 H 3.295298 4.757002 4.197849 3.209271 2.120718 20 H 3.293899 4.753964 4.193673 3.208380 2.120763 21 C 1.481931 3.494827 2.191319 2.896191 2.546476 22 H 2.120718 4.131667 2.507849 3.683497 3.295298 23 H 2.120763 4.129165 2.504201 3.682065 3.293899 16 17 18 19 20 16 H 0.000000 17 H 2.496295 0.000000 18 C 3.494827 2.191319 0.000000 19 H 4.131667 2.507849 1.125835 0.000000 20 H 4.129165 2.504201 1.125467 1.801476 0.000000 21 C 3.995099 3.527235 1.521563 2.168377 2.167015 22 H 4.757002 4.197849 2.168377 2.257123 2.886587 23 H 4.753964 4.193673 2.167015 2.886587 2.253785 21 22 23 21 C 0.000000 22 H 1.125835 0.000000 23 H 1.125467 1.801476 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000604 -2.604251 1.136356 2 8 0 -0.306843 -3.378809 0.000000 3 6 0 0.000604 -2.604251 -1.136356 4 6 0 0.526385 -1.280644 -0.674589 5 6 0 0.526385 -1.280644 0.674589 6 1 0 0.830536 -0.506862 -1.381213 7 1 0 0.830536 -0.506862 1.381213 8 8 0 -0.201198 -3.113520 -2.222680 9 8 0 -0.201198 -3.113520 2.222680 10 6 0 -1.330112 2.892006 -0.724093 11 6 0 -0.177504 2.834496 -1.409216 12 1 0 -2.305140 2.944429 -1.231301 13 1 0 -0.164008 2.839990 -2.510415 14 6 0 -1.330112 2.892006 0.724093 15 6 0 -0.177504 2.834496 1.409216 16 1 0 -2.305140 2.944429 1.231301 17 1 0 -0.164008 2.839990 2.510415 18 6 0 1.153418 2.768934 0.760782 19 1 0 1.675309 1.841641 1.128562 20 1 0 1.763514 3.640956 1.126892 21 6 0 1.153418 2.768934 -0.760782 22 1 0 1.675309 1.841641 -1.128562 23 1 0 1.763514 3.640956 -1.126892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404611 0.3494358 0.3088173 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.3934857824 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000798 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=4.02D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.945297214925E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025331 0.000127523 0.000080062 2 8 0.000015591 -0.000168428 0.000000000 3 6 -0.000025331 0.000127523 -0.000080062 4 6 0.000132165 -0.000107883 0.000403624 5 6 0.000132165 -0.000107883 -0.000403624 6 1 -0.000159874 0.000104868 0.000355459 7 1 -0.000159874 0.000104868 -0.000355459 8 8 0.000008157 -0.000048924 -0.000162673 9 8 0.000008157 -0.000048924 0.000162673 10 6 0.000054311 0.000016333 0.000008160 11 6 -0.000059128 -0.000000759 0.000077506 12 1 0.000005343 -0.000001207 0.000003596 13 1 0.000001940 0.000003599 0.000011752 14 6 0.000054311 0.000016333 -0.000008160 15 6 -0.000059128 -0.000000759 -0.000077506 16 1 0.000005343 -0.000001207 -0.000003596 17 1 0.000001940 0.000003599 -0.000011752 18 6 0.000008644 -0.000015084 0.000128931 19 1 0.000040606 -0.000010160 -0.000028900 20 1 -0.000014628 0.000015908 0.000045001 21 6 0.000008644 -0.000015084 -0.000128931 22 1 0.000040606 -0.000010160 0.000028900 23 1 -0.000014628 0.000015908 -0.000045001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403624 RMS 0.000115025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607323 RMS 0.000088500 Search for a local minimum. Step number 22 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 19 20 21 22 DE= -4.00D-05 DEPred=-2.93D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 1.3442D+00 8.0835D-01 Trust test= 1.36D+00 RLast= 2.69D-01 DXMaxT set to 8.08D-01 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00001 0.00120 0.00500 0.00577 0.00691 Eigenvalues --- 0.00991 0.01136 0.01360 0.01495 0.01569 Eigenvalues --- 0.01621 0.01812 0.01921 0.02094 0.02108 Eigenvalues --- 0.02407 0.02496 0.03722 0.04292 0.04571 Eigenvalues --- 0.04949 0.05157 0.06774 0.06866 0.07751 Eigenvalues --- 0.08803 0.08966 0.10905 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16064 0.18414 0.21281 Eigenvalues --- 0.22000 0.22572 0.24916 0.25000 0.25934 Eigenvalues --- 0.29654 0.30798 0.30950 0.31212 0.31699 Eigenvalues --- 0.32892 0.33479 0.33491 0.33536 0.33550 Eigenvalues --- 0.33796 0.33915 0.34845 0.35724 0.36951 Eigenvalues --- 0.40702 0.42920 0.52626 0.53580 0.65480 Eigenvalues --- 0.96567 1.05795 1.94929 Eigenvalue 1 is 5.53D-06 Eigenvector: D17 D19 D18 D20 D21 1 -0.42727 0.42727 -0.42699 0.42699 0.33970 D22 R10 R11 A34 A41 1 -0.33970 0.09758 0.09758 0.07501 0.07501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.20517195D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.23916 0.43474 0.77024 -0.99977 0.55564 Iteration 1 RMS(Cart)= 0.00271912 RMS(Int)= 0.00114479 Iteration 2 RMS(Cart)= 0.00000973 RMS(Int)= 0.00114477 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114477 ClnCor: largest displacement from symmetrization is 9.27D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66295 0.00019 0.00086 -0.00032 -0.00006 2.66290 R2 2.82930 0.00003 0.00017 -0.00046 -0.00006 2.82923 R3 2.29909 0.00017 -0.00010 0.00013 0.00003 2.29912 R4 2.66295 0.00019 0.00086 -0.00032 -0.00006 2.66290 R5 2.82930 0.00003 0.00017 -0.00046 -0.00006 2.82923 R6 2.29909 0.00017 -0.00010 0.00013 0.00003 2.29912 R7 2.54958 -0.00061 -0.00130 0.00015 0.00008 2.54966 R8 2.06194 -0.00009 -0.00010 -0.00020 0.00001 2.06195 R9 2.06194 -0.00009 -0.00010 -0.00020 0.00001 2.06195 R10 4.74052 0.00000 -0.01629 0.01416 -0.00218 4.73833 R11 4.74052 0.00000 -0.01629 0.01416 -0.00218 4.73833 R12 2.53618 -0.00008 -0.00012 0.00006 0.00003 2.53621 R13 2.07929 -0.00001 0.00006 -0.00007 -0.00001 2.07928 R14 2.73667 -0.00006 -0.00011 -0.00007 -0.00001 2.73666 R15 2.08115 -0.00001 -0.00008 0.00009 0.00001 2.08116 R16 2.80044 -0.00002 -0.00052 0.00061 0.00001 2.80045 R17 2.53618 -0.00008 -0.00012 0.00006 0.00003 2.53621 R18 2.07929 -0.00001 0.00006 -0.00007 -0.00001 2.07928 R19 2.08115 -0.00001 -0.00008 0.00009 0.00001 2.08116 R20 2.80044 -0.00002 -0.00052 0.00061 0.00001 2.80045 R21 2.12752 -0.00002 0.00011 0.00004 -0.00001 2.12751 R22 2.12682 0.00003 -0.00004 0.00011 0.00007 2.12689 R23 2.87534 0.00002 -0.00021 0.00095 0.00009 2.87543 R24 2.12752 -0.00002 0.00011 0.00004 -0.00001 2.12751 R25 2.12682 0.00003 -0.00004 0.00011 0.00007 2.12689 A1 1.89002 -0.00010 -0.00079 0.00024 0.00007 1.89009 A2 2.04178 0.00008 0.00042 -0.00019 -0.00008 2.04170 A3 2.35138 0.00001 0.00037 -0.00005 0.00001 2.35139 A4 1.87608 -0.00009 0.00039 -0.00021 -0.00006 1.87602 A5 1.89002 -0.00010 -0.00079 0.00024 0.00007 1.89009 A6 2.04178 0.00008 0.00042 -0.00019 -0.00008 2.04170 A7 2.35138 0.00001 0.00037 -0.00005 0.00001 2.35139 A8 1.88433 0.00014 0.00059 -0.00013 -0.00004 1.88429 A9 2.12362 0.00007 0.00284 0.00042 -0.00019 2.12343 A10 2.27524 -0.00021 -0.00343 -0.00029 0.00023 2.27546 A11 1.88433 0.00014 0.00059 -0.00013 -0.00004 1.88429 A12 2.12362 0.00007 0.00284 0.00042 -0.00019 2.12343 A13 2.27524 -0.00021 -0.00343 -0.00029 0.00023 2.27546 A14 2.33582 0.00032 -0.00812 0.00136 -0.00015 2.33567 A15 2.33582 0.00032 -0.00812 0.00136 -0.00015 2.33567 A16 2.12675 0.00000 -0.00004 0.00004 -0.00001 2.12674 A17 2.10655 0.00000 -0.00005 0.00005 0.00002 2.10657 A18 2.04988 0.00000 0.00009 -0.00009 -0.00001 2.04987 A19 2.11853 -0.00001 -0.00004 -0.00011 -0.00004 2.11849 A20 2.15296 0.00002 0.00000 0.00020 -0.00002 2.15293 A21 2.01168 -0.00001 0.00003 -0.00009 0.00006 2.01174 A22 2.10655 0.00000 -0.00005 0.00005 0.00002 2.10657 A23 2.04988 0.00000 0.00009 -0.00009 -0.00001 2.04987 A24 2.12675 0.00000 -0.00004 0.00004 -0.00001 2.12674 A25 2.11853 -0.00001 -0.00004 -0.00011 -0.00004 2.11849 A26 2.15296 0.00002 0.00000 0.00020 -0.00002 2.15293 A27 2.01168 -0.00001 0.00003 -0.00009 0.00006 2.01174 A28 1.88580 0.00007 0.00075 -0.00069 -0.00008 1.88572 A29 1.88623 -0.00003 -0.00019 0.00010 0.00016 1.88639 A30 2.02368 -0.00003 0.00004 -0.00025 0.00000 2.02368 A31 1.85523 0.00002 -0.00013 0.00015 -0.00016 1.85507 A32 1.90358 -0.00009 -0.00133 0.00093 0.00000 1.90358 A33 1.90212 0.00006 0.00085 -0.00022 0.00007 1.90219 A34 2.27561 -0.00002 -0.00845 0.00494 -0.00193 2.27368 A35 2.02368 -0.00003 0.00004 -0.00025 0.00000 2.02368 A36 1.88580 0.00007 0.00075 -0.00069 -0.00008 1.88572 A37 1.88623 -0.00003 -0.00019 0.00010 0.00016 1.88639 A38 1.90358 -0.00009 -0.00133 0.00093 0.00000 1.90358 A39 1.90212 0.00006 0.00085 -0.00022 0.00007 1.90219 A40 1.85523 0.00002 -0.00013 0.00015 -0.00016 1.85507 A41 2.27561 -0.00002 -0.00845 0.00494 -0.00193 2.27368 D1 -0.00026 -0.00001 -0.00048 0.00027 -0.00023 -0.00049 D2 -3.14130 0.00000 -0.00045 0.00044 -0.00005 -3.14135 D3 0.00016 0.00001 0.00030 -0.00017 0.00015 0.00031 D4 3.13853 -0.00001 0.00001 0.00027 0.00020 3.13873 D5 3.14106 0.00000 0.00026 -0.00038 -0.00009 3.14097 D6 -0.00376 -0.00002 -0.00003 0.00005 -0.00004 -0.00379 D7 0.00026 0.00001 0.00048 -0.00027 0.00023 0.00049 D8 3.14130 0.00000 0.00045 -0.00044 0.00005 3.14135 D9 -0.00016 -0.00001 -0.00030 0.00017 -0.00015 -0.00031 D10 -3.13853 0.00001 -0.00001 -0.00027 -0.00020 -3.13873 D11 -3.14106 0.00000 -0.00026 0.00038 0.00009 -3.14097 D12 0.00376 0.00002 0.00003 -0.00005 0.00004 0.00379 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13799 0.00002 0.00030 -0.00049 -0.00006 -3.13805 D15 3.13799 -0.00002 -0.00030 0.00049 0.00006 3.13805 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.09726 0.00003 0.00214 0.00796 0.01034 3.10760 D18 -0.04031 0.00005 0.00247 0.00742 0.01027 -0.03004 D19 -3.09726 -0.00003 -0.00214 -0.00796 -0.01034 -3.10760 D20 0.04031 -0.00005 -0.00247 -0.00742 -0.01027 0.03004 D21 -1.18775 -0.00006 -0.00669 -0.00263 -0.00837 -1.19611 D22 1.18775 0.00006 0.00669 0.00263 0.00837 1.19611 D23 0.00252 -0.00001 0.00100 -0.00060 0.00047 0.00299 D24 3.13688 -0.00001 0.00013 0.00031 0.00051 3.13739 D25 -3.13504 -0.00003 0.00115 -0.00058 0.00079 -3.13425 D26 -0.00068 -0.00003 0.00028 0.00033 0.00083 0.00015 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13773 0.00002 -0.00014 -0.00002 -0.00031 3.13743 D29 -3.13773 -0.00002 0.00014 0.00002 0.00031 -3.13743 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00065 0.00002 -0.00027 -0.00031 -0.00080 -0.00014 D32 2.14268 -0.00006 -0.00140 0.00020 -0.00086 2.14182 D33 -2.13980 -0.00002 -0.00127 0.00008 -0.00101 -2.14081 D34 3.13542 0.00003 -0.00109 0.00055 -0.00076 3.13466 D35 -1.00574 -0.00005 -0.00222 0.00106 -0.00082 -1.00656 D36 0.99497 -0.00001 -0.00209 0.00093 -0.00097 0.99400 D37 3.13504 0.00003 -0.00115 0.00058 -0.00079 3.13425 D38 0.00068 0.00003 -0.00028 -0.00033 -0.00083 -0.00015 D39 -0.00252 0.00001 -0.00100 0.00060 -0.00047 -0.00299 D40 -3.13688 0.00001 -0.00013 -0.00031 -0.00051 -3.13739 D41 -2.14268 0.00006 0.00140 -0.00020 0.00086 -2.14182 D42 2.13980 0.00002 0.00127 -0.00008 0.00101 2.14081 D43 -0.00065 -0.00002 0.00027 0.00031 0.00080 0.00014 D44 1.00574 0.00005 0.00222 -0.00106 0.00082 1.00656 D45 -0.99497 0.00001 0.00209 -0.00093 0.00097 -0.99400 D46 -3.13542 -0.00003 0.00109 -0.00055 0.00076 -3.13466 D47 0.79763 0.00002 -0.00438 0.00435 -0.00115 0.79648 D48 2.81870 0.00002 -0.00431 0.00422 -0.00109 2.81761 D49 -1.41610 0.00006 -0.00405 0.00451 -0.00110 -1.41719 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13264 -0.00001 0.00003 0.00035 0.00011 -2.13253 D52 2.13206 -0.00001 0.00045 -0.00022 0.00026 2.13232 D53 2.13264 0.00001 -0.00003 -0.00035 -0.00011 2.13253 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01849 -0.00001 0.00042 -0.00057 0.00015 -2.01833 D56 -2.13206 0.00001 -0.00045 0.00022 -0.00026 -2.13232 D57 2.01849 0.00001 -0.00042 0.00057 -0.00015 2.01833 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.79763 -0.00002 0.00438 -0.00435 0.00115 -0.79648 D60 1.41610 -0.00006 0.00405 -0.00451 0.00110 1.41719 D61 -2.81870 -0.00002 0.00431 -0.00422 0.00109 -2.81761 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.014905 0.001800 NO RMS Displacement 0.002721 0.001200 NO Predicted change in Energy=-2.003032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102720 -0.841405 -0.000332 2 8 0 -0.104757 -1.674762 -1.136641 3 6 0 -0.102720 -0.841405 -2.272950 4 6 0 -0.098535 0.582787 -1.811252 5 6 0 -0.098535 0.582787 -0.462030 6 1 0 -0.099038 1.414046 -2.518070 7 1 0 -0.099038 1.414046 0.244788 8 8 0 -0.103791 -1.389265 -3.359259 9 8 0 -0.103791 -1.389265 1.085977 10 6 0 -3.336394 3.800098 -1.860730 11 6 0 -2.241234 4.164017 -2.545884 12 1 0 -4.264285 3.496051 -2.367926 13 1 0 -2.230937 4.174713 -3.647084 14 6 0 -3.336394 3.800098 -0.412552 15 6 0 -2.241234 4.164017 0.272602 16 1 0 -4.264285 3.496051 0.094644 17 1 0 -2.230937 4.174713 1.373802 18 6 0 -0.976623 4.584046 -0.375835 19 1 0 -0.154872 3.908059 -0.008053 20 1 0 -0.722772 5.617593 -0.009637 21 6 0 -0.976623 4.584046 -1.897447 22 1 0 -0.154872 3.908059 -2.265229 23 1 0 -0.722772 5.617593 -2.263645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409144 0.000000 3 C 2.272619 1.409144 0.000000 4 C 2.303861 2.356197 1.497167 0.000000 5 C 1.497167 2.356197 2.303861 1.349223 0.000000 6 H 3.380249 3.383653 2.268735 1.091138 2.217722 7 H 2.268735 3.383653 3.380249 2.217722 1.091138 8 O 3.403314 2.240880 1.216642 2.507059 3.504705 9 O 1.216642 2.240880 3.403314 3.504705 2.507059 10 C 5.954938 6.398584 5.671872 4.564785 4.774011 11 C 6.008938 6.375095 5.449953 4.237458 4.664634 12 H 6.460468 6.749447 6.011753 5.113752 5.428905 13 H 6.556642 6.711134 5.619519 4.562822 5.252964 14 C 5.671872 6.398584 5.954938 4.774011 4.564785 15 C 5.449953 6.375095 6.008938 4.664634 4.237458 16 H 6.011753 6.749447 6.460468 5.428905 5.113752 17 H 5.619519 6.711134 6.556642 5.252964 4.562822 18 C 5.508197 6.364876 5.813629 4.340684 4.097382 19 H 4.749757 5.695973 5.262119 3.783138 3.356591 20 H 6.488699 7.404763 6.872096 5.383749 5.093486 21 C 5.813629 6.364876 5.508197 4.097382 4.340684 22 H 5.262119 5.695973 4.749757 3.356591 3.783138 23 H 6.872096 7.404763 6.488699 5.093486 5.383749 6 7 8 9 10 6 H 0.000000 7 H 2.762858 0.000000 8 O 2.926803 4.565931 0.000000 9 O 4.565931 2.926803 4.445237 0.000000 10 C 4.075023 4.539485 6.294823 6.786921 0.000000 11 C 3.485989 4.465333 6.005763 6.971228 1.342105 12 H 4.659031 5.339504 6.492978 7.287350 1.100307 13 H 3.666190 5.226178 5.963677 7.608184 2.133877 14 C 4.539485 4.075023 6.786921 6.294823 1.448178 15 C 4.465333 3.485989 6.971228 6.005763 2.425472 16 H 5.339504 4.659031 7.287350 6.492978 2.185615 17 H 5.226178 3.666190 7.608184 5.963677 3.438687 18 C 3.925332 3.347272 6.733729 6.211214 2.896205 19 H 3.538842 2.507419 6.268559 5.409358 3.683225 20 H 4.934682 4.257180 7.790967 7.118958 3.682506 21 C 3.347272 3.925332 6.211214 6.733729 2.486853 22 H 2.507419 3.538842 5.409358 6.268559 3.208949 23 H 4.257180 4.934682 7.118958 7.790967 3.208839 11 12 13 14 15 11 C 0.000000 12 H 2.137892 0.000000 13 H 1.101300 2.496263 0.000000 14 C 2.425472 2.185615 3.438687 0.000000 15 C 2.818486 3.392830 3.919714 1.342105 0.000000 16 H 3.392830 2.462569 4.312263 1.100307 2.137892 17 H 3.919714 4.312263 5.020886 2.133877 1.101300 18 C 2.546522 3.995107 3.527311 2.486853 1.481936 19 H 3.295301 4.756682 4.198059 3.208949 2.120657 20 H 3.294109 4.754448 4.193743 3.208839 2.120912 21 C 1.481936 3.494825 2.191366 2.896205 2.546522 22 H 2.120657 4.131292 2.508121 3.683225 3.295301 23 H 2.120912 4.129665 2.504071 3.682506 3.294109 16 17 18 19 20 16 H 0.000000 17 H 2.496263 0.000000 18 C 3.494825 2.191366 0.000000 19 H 4.131292 2.508121 1.125832 0.000000 20 H 4.129665 2.504071 1.125504 1.801393 0.000000 21 C 3.995107 3.527311 1.521612 2.168420 2.167137 22 H 4.756682 4.198059 2.168420 2.257176 2.886643 23 H 4.754448 4.193743 2.167137 2.886643 2.254007 21 22 23 21 C 0.000000 22 H 1.125832 0.000000 23 H 1.125504 1.801393 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000310 -2.604806 1.136309 2 8 0 -0.303908 -3.380653 0.000000 3 6 0 0.000310 -2.604806 -1.136309 4 6 0 0.520869 -1.279151 -0.674611 5 6 0 0.520869 -1.279151 0.674611 6 1 0 0.821959 -0.504338 -1.381429 7 1 0 0.821959 -0.504338 1.381429 8 8 0 -0.199437 -3.114955 -2.222618 9 8 0 -0.199437 -3.114955 2.222618 10 6 0 -1.329262 2.893598 -0.724089 11 6 0 -0.176687 2.835430 -1.409243 12 1 0 -2.304243 2.946877 -1.231285 13 1 0 -0.163212 2.841662 -2.510443 14 6 0 -1.329262 2.893598 0.724089 15 6 0 -0.176687 2.835430 1.409243 16 1 0 -2.304243 2.946877 1.231285 17 1 0 -0.163212 2.841662 2.510443 18 6 0 1.154150 2.768078 0.760806 19 1 0 1.674691 1.840032 1.128588 20 1 0 1.765652 3.639126 1.127004 21 6 0 1.154150 2.768078 -0.760806 22 1 0 1.674691 1.840032 -1.128588 23 1 0 1.765652 3.639126 -1.127004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2412001 0.3493238 0.3086864 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.3941928512 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000052 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=6.10D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.945319827476E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001509 0.000086699 0.000144264 2 8 -0.000002592 -0.000179813 0.000000000 3 6 -0.000001509 0.000086699 -0.000144264 4 6 0.000125073 -0.000090822 0.000456516 5 6 0.000125073 -0.000090822 -0.000456516 6 1 -0.000160130 0.000116690 0.000376290 7 1 -0.000160130 0.000116690 -0.000376290 8 8 0.000001189 -0.000031878 -0.000152123 9 8 0.000001189 -0.000031878 0.000152123 10 6 0.000070912 0.000026677 -0.000002065 11 6 -0.000066930 -0.000003772 0.000095762 12 1 0.000000026 0.000002501 0.000000921 13 1 0.000010780 -0.000006273 0.000015574 14 6 0.000070912 0.000026677 0.000002065 15 6 -0.000066930 -0.000003772 -0.000095762 16 1 0.000000026 0.000002501 -0.000000921 17 1 0.000010780 -0.000006273 -0.000015574 18 6 0.000012975 0.000012474 0.000110913 19 1 0.000044705 -0.000018962 -0.000034065 20 1 -0.000035795 -0.000003429 0.000028311 21 6 0.000012975 0.000012474 -0.000110913 22 1 0.000044705 -0.000018962 0.000034065 23 1 -0.000035795 -0.000003429 -0.000028311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456516 RMS 0.000122754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658252 RMS 0.000095763 Search for a local minimum. Step number 23 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 19 20 21 22 23 DE= -2.26D-06 DEPred=-2.00D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.3595D+00 7.3679D-02 Trust test= 1.13D+00 RLast= 2.46D-02 DXMaxT set to 8.08D-01 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 Eigenvalues --- 0.00000 0.00114 0.00503 0.00576 0.00835 Eigenvalues --- 0.00991 0.01136 0.01360 0.01495 0.01591 Eigenvalues --- 0.01621 0.01888 0.01907 0.02094 0.02108 Eigenvalues --- 0.02479 0.02498 0.03723 0.04103 0.04286 Eigenvalues --- 0.05040 0.05429 0.06426 0.06765 0.07752 Eigenvalues --- 0.08374 0.09149 0.10902 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16136 0.18411 0.21070 Eigenvalues --- 0.22000 0.22573 0.24890 0.25000 0.25212 Eigenvalues --- 0.29664 0.30607 0.30950 0.31212 0.31732 Eigenvalues --- 0.32892 0.33488 0.33491 0.33550 0.33565 Eigenvalues --- 0.33824 0.33916 0.34385 0.36986 0.40021 Eigenvalues --- 0.40855 0.42920 0.46398 0.53581 0.64514 Eigenvalues --- 0.83767 0.96567 1.09028 Eigenvalue 1 is 1.16D-06 Eigenvector: D18 D20 D17 D19 D21 1 -0.42503 0.42503 -0.42482 0.42481 0.33979 D22 R10 R11 A34 A41 1 -0.33979 0.10486 0.10486 0.07967 0.07967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.29194286D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.87850 0.00000 4.73591 1.10682 -0.96422 Iteration 1 RMS(Cart)= 0.05161685 RMS(Int)= 0.01838822 Iteration 2 RMS(Cart)= 0.04001463 RMS(Int)= 0.00071487 Iteration 3 RMS(Cart)= 0.00115595 RMS(Int)= 0.00044043 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00044043 ClnCor: largest displacement from symmetrization is 5.59D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66290 0.00022 0.00123 -0.00091 0.00053 2.66342 R2 2.82923 0.00006 0.00143 -0.00115 0.00019 2.82942 R3 2.29912 0.00015 -0.00027 0.00001 -0.00026 2.29887 R4 2.66290 0.00022 0.00123 -0.00091 0.00053 2.66342 R5 2.82923 0.00006 0.00143 -0.00115 0.00019 2.82942 R6 2.29912 0.00015 -0.00027 0.00001 -0.00026 2.29887 R7 2.54966 -0.00066 -0.00053 -0.00026 -0.00136 2.54831 R8 2.06195 -0.00009 0.00027 -0.00062 -0.00054 2.06141 R9 2.06195 -0.00009 0.00027 -0.00062 -0.00054 2.06141 R10 4.73833 0.00000 0.09034 -0.00189 0.08848 4.82682 R11 4.73833 0.00000 0.09034 -0.00189 0.08848 4.82682 R12 2.53621 -0.00010 -0.00056 0.00040 -0.00014 2.53608 R13 2.07928 0.00000 0.00009 0.00001 0.00010 2.07938 R14 2.73666 -0.00006 0.00030 -0.00011 0.00025 2.73691 R15 2.08116 -0.00002 -0.00028 0.00022 -0.00006 2.08110 R16 2.80045 -0.00004 -0.00080 0.00099 0.00017 2.80062 R17 2.53621 -0.00010 -0.00056 0.00040 -0.00014 2.53608 R18 2.07928 0.00000 0.00009 0.00001 0.00010 2.07938 R19 2.08116 -0.00002 -0.00028 0.00022 -0.00006 2.08110 R20 2.80045 -0.00004 -0.00080 0.00099 0.00017 2.80062 R21 2.12751 -0.00002 -0.00015 0.00021 0.00016 2.12767 R22 2.12689 0.00000 -0.00066 0.00003 -0.00063 2.12627 R23 2.87543 -0.00003 -0.00174 0.00199 0.00049 2.87592 R24 2.12751 -0.00002 -0.00015 0.00021 0.00016 2.12767 R25 2.12689 0.00000 -0.00066 0.00003 -0.00063 2.12627 A1 1.89009 -0.00011 -0.00095 0.00043 -0.00075 1.88934 A2 2.04170 0.00010 0.00113 -0.00042 0.00083 2.04252 A3 2.35139 0.00001 -0.00018 -0.00001 -0.00007 2.35132 A4 1.87602 -0.00008 0.00082 -0.00043 0.00046 1.87648 A5 1.89009 -0.00011 -0.00095 0.00043 -0.00075 1.88934 A6 2.04170 0.00010 0.00113 -0.00042 0.00083 2.04252 A7 2.35139 0.00001 -0.00018 -0.00001 -0.00007 2.35132 A8 1.88429 0.00016 0.00054 -0.00022 0.00052 1.88481 A9 2.12343 0.00007 0.00103 0.00035 0.00266 2.12609 A10 2.27546 -0.00023 -0.00157 -0.00014 -0.00318 2.27228 A11 1.88429 0.00016 0.00054 -0.00022 0.00052 1.88481 A12 2.12343 0.00007 0.00103 0.00035 0.00266 2.12609 A13 2.27546 -0.00023 -0.00157 -0.00014 -0.00318 2.27228 A14 2.33567 0.00034 -0.02311 0.00234 -0.02324 2.31243 A15 2.33567 0.00034 -0.02311 0.00234 -0.02324 2.31243 A16 2.12674 0.00000 0.00003 0.00004 0.00005 2.12679 A17 2.10657 0.00000 -0.00013 0.00005 -0.00004 2.10653 A18 2.04987 0.00000 0.00011 -0.00010 -0.00001 2.04987 A19 2.11849 0.00000 0.00080 -0.00047 0.00035 2.11885 A20 2.15293 0.00003 -0.00022 0.00041 0.00016 2.15309 A21 2.01174 -0.00002 -0.00059 0.00007 -0.00051 2.01123 A22 2.10657 0.00000 -0.00013 0.00005 -0.00004 2.10653 A23 2.04987 0.00000 0.00011 -0.00010 -0.00001 2.04987 A24 2.12674 0.00000 0.00003 0.00004 0.00005 2.12679 A25 2.11849 0.00000 0.00080 -0.00047 0.00035 2.11885 A26 2.15293 0.00003 -0.00022 0.00041 0.00016 2.15309 A27 2.01174 -0.00002 -0.00059 0.00007 -0.00051 2.01123 A28 1.88572 0.00008 0.00306 -0.00258 0.00069 1.88641 A29 1.88639 -0.00004 -0.00308 0.00144 -0.00169 1.88470 A30 2.02368 -0.00002 0.00032 -0.00046 -0.00014 2.02354 A31 1.85507 0.00003 0.00249 -0.00057 0.00200 1.85707 A32 1.90358 -0.00010 -0.00217 0.00196 -0.00053 1.90305 A33 1.90219 0.00006 -0.00037 0.00017 -0.00012 1.90207 A34 2.27368 -0.00002 0.06562 -0.00664 0.05867 2.33234 A35 2.02368 -0.00002 0.00032 -0.00046 -0.00014 2.02354 A36 1.88572 0.00008 0.00306 -0.00258 0.00069 1.88641 A37 1.88639 -0.00004 -0.00308 0.00144 -0.00169 1.88470 A38 1.90358 -0.00010 -0.00217 0.00196 -0.00053 1.90305 A39 1.90219 0.00006 -0.00037 0.00017 -0.00012 1.90207 A40 1.85507 0.00003 0.00249 -0.00057 0.00200 1.85707 A41 2.27368 -0.00002 0.06562 -0.00664 0.05867 2.33234 D1 -0.00049 0.00000 0.00334 -0.00128 0.00201 0.00152 D2 -3.14135 -0.00001 0.00146 -0.00094 0.00044 -3.14091 D3 0.00031 0.00000 -0.00207 0.00080 -0.00125 -0.00094 D4 3.13873 -0.00001 -0.00155 -0.00034 -0.00206 3.13667 D5 3.14097 0.00000 0.00029 0.00037 0.00072 -3.14149 D6 -0.00379 -0.00001 0.00081 -0.00077 -0.00009 -0.00388 D7 0.00049 0.00000 -0.00334 0.00128 -0.00201 -0.00152 D8 3.14135 0.00001 -0.00146 0.00094 -0.00044 3.14091 D9 -0.00031 0.00000 0.00207 -0.00080 0.00125 0.00094 D10 -3.13873 0.00001 0.00155 0.00034 0.00206 -3.13667 D11 -3.14097 0.00000 -0.00029 -0.00037 -0.00072 3.14149 D12 0.00379 0.00001 -0.00081 0.00077 0.00009 0.00388 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13805 0.00002 -0.00062 0.00127 0.00088 -3.13717 D15 3.13805 -0.00002 0.00062 -0.00127 -0.00088 3.13717 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.10760 0.00003 -0.35640 0.06029 -0.29566 2.81193 D18 -0.03004 0.00005 -0.35708 0.06172 -0.29467 -0.32470 D19 -3.10760 -0.00003 0.35640 -0.06029 0.29566 -2.81193 D20 0.03004 -0.00005 0.35708 -0.06172 0.29467 0.32470 D21 -1.19611 -0.00007 0.28404 -0.04499 0.23996 -0.95616 D22 1.19611 0.00007 -0.28404 0.04499 -0.23996 0.95616 D23 0.00299 -0.00001 -0.00775 0.00301 -0.00476 -0.00177 D24 3.13739 -0.00001 -0.00896 0.00443 -0.00455 3.13284 D25 -3.13425 -0.00003 -0.01184 0.00416 -0.00776 3.14117 D26 0.00015 -0.00003 -0.01305 0.00558 -0.00755 -0.00740 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13743 0.00002 0.00392 -0.00110 0.00287 3.14030 D29 -3.13743 -0.00002 -0.00392 0.00110 -0.00287 -3.14030 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00014 0.00003 0.01248 -0.00533 0.00722 0.00708 D32 2.14182 -0.00005 0.01227 -0.00512 0.00697 2.14879 D33 -2.14081 -0.00001 0.01517 -0.00637 0.00880 -2.13201 D34 3.13466 0.00003 0.01134 -0.00399 0.00742 -3.14110 D35 -1.00656 -0.00005 0.01113 -0.00378 0.00717 -0.99939 D36 0.99400 -0.00001 0.01403 -0.00503 0.00900 1.00300 D37 3.13425 0.00003 0.01184 -0.00416 0.00776 -3.14117 D38 -0.00015 0.00003 0.01305 -0.00558 0.00755 0.00740 D39 -0.00299 0.00001 0.00775 -0.00301 0.00476 0.00177 D40 -3.13739 0.00001 0.00896 -0.00443 0.00455 -3.13284 D41 -2.14182 0.00005 -0.01227 0.00512 -0.00697 -2.14879 D42 2.14081 0.00001 -0.01517 0.00637 -0.00880 2.13201 D43 0.00014 -0.00003 -0.01248 0.00533 -0.00722 -0.00708 D44 1.00656 0.00005 -0.01113 0.00378 -0.00717 0.99939 D45 -0.99400 0.00001 -0.01403 0.00503 -0.00900 -1.00300 D46 -3.13466 -0.00003 -0.01134 0.00399 -0.00742 3.14110 D47 0.79648 0.00002 0.03409 -0.00079 0.03330 0.82978 D48 2.81761 0.00002 0.03325 -0.00065 0.03269 2.85030 D49 -1.41719 0.00006 0.03306 0.00023 0.03336 -1.38383 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13253 -0.00001 -0.00256 0.00219 -0.00040 -2.13293 D52 2.13232 -0.00002 -0.00414 0.00171 -0.00242 2.12990 D53 2.13253 0.00001 0.00256 -0.00219 0.00040 2.13293 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01833 -0.00001 -0.00158 -0.00049 -0.00203 -2.02036 D56 -2.13232 0.00002 0.00414 -0.00171 0.00242 -2.12990 D57 2.01833 0.00001 0.00158 0.00049 0.00203 2.02036 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.79648 -0.00002 -0.03409 0.00079 -0.03330 -0.82978 D60 1.41719 -0.00006 -0.03306 -0.00023 -0.03336 1.38383 D61 -2.81761 -0.00002 -0.03325 0.00065 -0.03269 -2.85030 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.428378 0.001800 NO RMS Displacement 0.079714 0.001200 NO Predicted change in Energy=-9.153380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164876 -0.822120 0.000086 2 8 0 -0.275458 -1.648012 -1.136641 3 6 0 -0.164876 -0.822120 -2.273368 4 6 0 0.021973 0.589621 -1.810894 5 6 0 0.021973 0.589621 -0.462388 6 1 0 0.127650 1.416178 -2.514875 7 1 0 0.127650 1.416178 0.241593 8 8 0 -0.236751 -1.364532 -3.359882 9 8 0 -0.236751 -1.364532 1.086600 10 6 0 -3.336323 3.763295 -1.860797 11 6 0 -2.247802 4.146509 -2.545868 12 1 0 -4.257817 3.440223 -2.368011 13 1 0 -2.234876 4.150640 -3.647054 14 6 0 -3.336323 3.763295 -0.412485 15 6 0 -2.247802 4.146509 0.272586 16 1 0 -4.257817 3.440223 0.094729 17 1 0 -2.234876 4.150640 1.373772 18 6 0 -0.993791 4.597697 -0.375704 19 1 0 -0.155122 3.942373 -0.008464 20 1 0 -0.768116 5.637482 -0.009740 21 6 0 -0.993791 4.597697 -1.897578 22 1 0 -0.155122 3.942373 -2.264818 23 1 0 -0.768116 5.637482 -2.263542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409424 0.000000 3 C 2.273455 1.409424 0.000000 4 C 2.303817 2.355861 1.497267 0.000000 5 C 1.497267 2.355861 2.303817 1.348506 0.000000 6 H 3.379435 3.383975 2.270215 1.090850 2.215190 7 H 2.270215 3.383975 3.379435 2.215190 1.090850 8 O 3.404228 2.241576 1.216507 2.506994 3.504444 9 O 1.216507 2.241576 3.404228 3.504444 2.506994 10 C 5.877669 6.259037 5.590557 4.620914 4.827619 11 C 5.958837 6.281125 5.394452 4.282933 4.705764 12 H 6.366131 6.577659 5.910050 5.172322 5.483970 13 H 6.504989 6.615577 5.558800 4.598446 5.283590 14 C 5.590557 6.259037 5.877669 4.827619 4.620914 15 C 5.394452 6.281125 5.958837 4.705764 4.282933 16 H 5.910050 6.577659 6.366131 5.483970 5.172322 17 H 5.558800 6.615577 6.504989 5.283590 4.598446 18 C 5.495702 6.332765 5.801952 4.376782 4.135694 19 H 4.764511 5.704355 5.275441 3.810651 3.387972 20 H 6.487715 7.388575 6.871271 5.417499 5.129330 21 C 5.801952 6.332765 5.495702 4.135694 4.376782 22 H 5.275441 5.704355 4.764511 3.387972 3.810651 23 H 6.871271 7.388575 6.487715 5.129330 5.417499 6 7 8 9 10 6 H 0.000000 7 H 2.756468 0.000000 8 O 2.929023 4.564621 0.000000 9 O 4.564621 2.929023 4.446483 0.000000 10 C 4.235078 4.682746 6.176505 6.677507 0.000000 11 C 3.619177 4.568087 5.922712 6.900052 1.342033 12 H 4.832251 5.489910 6.343379 7.154648 1.100360 13 H 3.786904 5.308520 5.872997 7.537713 2.133995 14 C 4.682746 4.235078 6.677507 6.176505 1.448311 15 C 4.568087 3.619177 6.900052 5.922712 2.425500 16 H 5.489910 4.832251 7.154648 6.343379 2.185773 17 H 5.308520 3.786904 7.537713 5.872997 3.438845 18 C 3.994464 3.429395 6.710187 6.185437 2.896409 19 H 3.569834 2.554241 6.277094 5.419324 3.685546 20 H 4.989740 4.322611 7.780360 7.107215 3.678951 21 C 3.429395 3.994464 6.185437 6.710187 2.486973 22 H 2.554241 3.569834 5.419324 6.277094 3.211751 23 H 4.322611 4.989740 7.107215 7.780360 3.204757 11 12 13 14 15 11 C 0.000000 12 H 2.137904 0.000000 13 H 1.101270 2.496584 0.000000 14 C 2.425500 2.185773 3.438845 0.000000 15 C 2.818453 3.392897 3.919663 1.342033 0.000000 16 H 3.392897 2.462740 4.312530 1.100360 2.137904 17 H 3.919663 4.312530 5.020825 2.133995 1.101270 18 C 2.546708 3.995359 3.527305 2.486973 1.482024 19 H 3.295361 4.759383 4.196200 3.211751 2.121313 20 H 3.293086 4.750516 4.194298 3.204757 2.119476 21 C 1.482024 3.494985 2.191077 2.896409 2.546708 22 H 2.121313 4.134599 2.505859 3.685546 3.295361 23 H 2.119476 4.125151 2.505232 3.678951 3.293086 16 17 18 19 20 16 H 0.000000 17 H 2.496584 0.000000 18 C 3.494985 2.191077 0.000000 19 H 4.134599 2.505859 1.125914 0.000000 20 H 4.125151 2.505232 1.125172 1.802542 0.000000 21 C 3.995359 3.527305 1.521873 2.168310 2.167029 22 H 4.759383 4.196200 2.168310 2.256355 2.886960 23 H 4.750516 4.194298 2.167029 2.886960 2.253803 21 22 23 21 C 0.000000 22 H 1.125914 0.000000 23 H 1.125172 1.802542 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008034 -2.578701 1.136727 2 8 0 -0.385176 -3.313352 0.000000 3 6 0 0.008034 -2.578701 -1.136727 4 6 0 0.678133 -1.322161 -0.674253 5 6 0 0.678133 -1.322161 0.674253 6 1 0 1.066984 -0.585167 -1.378234 7 1 0 1.066984 -0.585167 1.378234 8 8 0 -0.249508 -3.061453 -2.223241 9 8 0 -0.249508 -3.061453 2.223241 10 6 0 -1.353798 2.827732 -0.724156 11 6 0 -0.200018 2.804845 -1.409227 12 1 0 -2.330067 2.848363 -1.231370 13 1 0 -0.186465 2.804181 -2.510413 14 6 0 -1.353798 2.827732 0.724156 15 6 0 -0.200018 2.804845 1.409227 16 1 0 -2.330067 2.848363 1.231370 17 1 0 -0.186465 2.804181 2.510413 18 6 0 1.132579 2.787575 0.760937 19 1 0 1.688146 1.879742 1.128177 20 1 0 1.708588 3.682167 1.126901 21 6 0 1.132579 2.787575 -0.760937 22 1 0 1.688146 1.879742 -1.128177 23 1 0 1.708588 3.682167 -1.126901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181468 0.3546456 0.3143004 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.6135211285 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001716 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=1.40D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.944429232984E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169880 0.000341717 -0.000306718 2 8 0.000151874 -0.000117836 0.000000000 3 6 -0.000169880 0.000341717 0.000306718 4 6 0.000177282 -0.000112386 -0.000356310 5 6 0.000177282 -0.000112386 0.000356310 6 1 -0.000172329 0.000019779 0.000000902 7 1 -0.000172329 0.000019779 -0.000000902 8 8 0.000039247 -0.000181041 -0.000204687 9 8 0.000039247 -0.000181041 0.000204687 10 6 0.000025935 -0.000020840 0.000109880 11 6 0.000020491 0.000009369 0.000082881 12 1 0.000055828 -0.000038331 0.000022695 13 1 -0.000070177 0.000087900 0.000003687 14 6 0.000025935 -0.000020840 -0.000109880 15 6 0.000020491 0.000009369 -0.000082881 16 1 0.000055828 -0.000038331 -0.000022695 17 1 -0.000070177 0.000087900 -0.000003687 18 6 -0.000121162 -0.000301665 -0.000117826 19 1 -0.000037955 0.000117962 0.000004128 20 1 0.000176781 0.000136453 0.000095116 21 6 -0.000121162 -0.000301665 0.000117826 22 1 -0.000037955 0.000117962 -0.000004128 23 1 0.000176781 0.000136453 -0.000095116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356310 RMS 0.000149170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291291 RMS 0.000069503 Search for a local minimum. Step number 24 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 21 23 24 DE= 8.91D-05 DEPred=-9.15D-05 R=-9.73D-01 Trust test=-9.73D-01 RLast= 7.04D-01 DXMaxT set to 4.04D-01 ITU= -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 Eigenvalues --- 0.00001 0.00070 0.00408 0.00586 0.00700 Eigenvalues --- 0.00992 0.01130 0.01368 0.01462 0.01510 Eigenvalues --- 0.01613 0.01622 0.01924 0.02093 0.02108 Eigenvalues --- 0.02409 0.02455 0.03339 0.03700 0.04424 Eigenvalues --- 0.04943 0.05113 0.06430 0.07016 0.07480 Eigenvalues --- 0.07751 0.09141 0.10952 0.15963 0.15981 Eigenvalues --- 0.16000 0.16000 0.16052 0.18501 0.20815 Eigenvalues --- 0.22000 0.22551 0.24903 0.25000 0.25784 Eigenvalues --- 0.28535 0.29335 0.30793 0.30950 0.31213 Eigenvalues --- 0.32891 0.33434 0.33491 0.33515 0.33550 Eigenvalues --- 0.33696 0.33888 0.34255 0.36904 0.37741 Eigenvalues --- 0.40465 0.42921 0.53581 0.54099 0.56658 Eigenvalues --- 0.69221 0.96567 1.08969 Eigenvalue 1 is 8.21D-06 Eigenvector: D17 D19 D20 D18 D21 1 0.42344 -0.42344 -0.42148 0.42148 -0.33489 D22 R10 R11 A34 A41 1 0.33489 -0.12403 -0.12403 -0.07524 -0.07524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.39798682D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.59697 -1.36097 0.00000 2.01554 0.94239 Iteration 1 RMS(Cart)= 0.05273949 RMS(Int)= 0.03760108 Iteration 2 RMS(Cart)= 0.07327492 RMS(Int)= 0.00269066 Iteration 3 RMS(Cart)= 0.00444175 RMS(Int)= 0.00170998 Iteration 4 RMS(Cart)= 0.00000395 RMS(Int)= 0.00170998 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170998 ClnCor: largest displacement from symmetrization is 2.30D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66342 0.00000 0.00032 -0.00103 0.00024 2.66366 R2 2.82942 -0.00011 -0.00045 -0.00003 -0.00084 2.82858 R3 2.29887 0.00026 0.00069 -0.00038 0.00031 2.29917 R4 2.66342 0.00000 0.00032 -0.00103 0.00024 2.66366 R5 2.82942 -0.00011 -0.00045 -0.00003 -0.00084 2.82858 R6 2.29887 0.00026 0.00069 -0.00038 0.00031 2.29917 R7 2.54831 0.00029 0.00184 -0.00110 -0.00161 2.54670 R8 2.06141 0.00000 0.00055 -0.00030 -0.00051 2.06090 R9 2.06141 0.00000 0.00055 -0.00030 -0.00051 2.06090 R10 4.82682 -0.00001 -0.15078 0.06123 -0.08944 4.73738 R11 4.82682 -0.00001 -0.15078 0.06123 -0.08944 4.73738 R12 2.53608 -0.00008 -0.00026 0.00051 0.00020 2.53628 R13 2.07938 -0.00005 -0.00013 0.00003 -0.00010 2.07928 R14 2.73691 -0.00019 -0.00012 -0.00001 -0.00022 2.73669 R15 2.08110 0.00000 0.00001 0.00016 0.00016 2.08126 R16 2.80062 -0.00005 0.00022 0.00039 0.00064 2.80126 R17 2.53608 -0.00008 -0.00026 0.00051 0.00020 2.53628 R18 2.07938 -0.00005 -0.00013 0.00003 -0.00010 2.07928 R19 2.08110 0.00000 0.00001 0.00016 0.00016 2.08126 R20 2.80062 -0.00005 0.00022 0.00039 0.00064 2.80126 R21 2.12767 -0.00014 -0.00023 0.00028 0.00044 2.12811 R22 2.12627 0.00019 0.00004 0.00058 0.00062 2.12688 R23 2.87592 -0.00005 -0.00215 0.00302 0.00213 2.87806 R24 2.12767 -0.00014 -0.00023 0.00028 0.00044 2.12811 R25 2.12627 0.00019 0.00004 0.00058 0.00062 2.12688 A1 1.88934 0.00005 0.00032 0.00051 -0.00018 1.88916 A2 2.04252 -0.00010 -0.00060 -0.00021 -0.00030 2.04223 A3 2.35132 0.00005 0.00027 -0.00030 0.00048 2.35180 A4 1.87648 -0.00001 -0.00017 -0.00052 -0.00036 1.87612 A5 1.88934 0.00005 0.00032 0.00051 -0.00018 1.88916 A6 2.04252 -0.00010 -0.00060 -0.00021 -0.00030 2.04223 A7 2.35132 0.00005 0.00027 -0.00030 0.00048 2.35180 A8 1.88481 -0.00005 -0.00024 -0.00025 0.00036 1.88517 A9 2.12609 0.00004 0.00192 -0.00375 0.00369 2.12977 A10 2.27228 0.00000 -0.00167 0.00401 -0.00404 2.26824 A11 1.88481 -0.00005 -0.00024 -0.00025 0.00036 1.88517 A12 2.12609 0.00004 0.00192 -0.00375 0.00369 2.12977 A13 2.27228 0.00000 -0.00167 0.00401 -0.00404 2.26824 A14 2.31243 0.00000 0.03174 0.01124 0.03297 2.34540 A15 2.31243 0.00000 0.03174 0.01124 0.03297 2.34540 A16 2.12679 0.00000 0.00012 -0.00011 -0.00001 2.12678 A17 2.10653 0.00001 -0.00017 0.00025 0.00013 2.10666 A18 2.04987 -0.00001 0.00004 -0.00014 -0.00012 2.04974 A19 2.11885 -0.00005 0.00011 -0.00045 -0.00043 2.11842 A20 2.15309 0.00002 0.00001 0.00012 0.00031 2.15340 A21 2.01123 0.00003 -0.00012 0.00033 0.00012 2.01134 A22 2.10653 0.00001 -0.00017 0.00025 0.00013 2.10666 A23 2.04987 -0.00001 0.00004 -0.00014 -0.00012 2.04974 A24 2.12679 0.00000 0.00012 -0.00011 -0.00001 2.12678 A25 2.11885 -0.00005 0.00011 -0.00045 -0.00043 2.11842 A26 2.15309 0.00002 0.00001 0.00012 0.00031 2.15340 A27 2.01123 0.00003 -0.00012 0.00033 0.00012 2.01134 A28 1.88641 -0.00003 -0.00065 -0.00040 -0.00092 1.88549 A29 1.88470 0.00006 0.00022 0.00084 0.00089 1.88558 A30 2.02354 -0.00003 0.00017 -0.00035 -0.00042 2.02312 A31 1.85707 -0.00006 0.00036 -0.00199 -0.00150 1.85557 A32 1.90305 0.00006 0.00066 0.00144 0.00182 1.90486 A33 1.90207 -0.00001 -0.00073 0.00027 0.00000 1.90208 A34 2.33234 -0.00004 -0.08502 0.01927 -0.06726 2.26509 A35 2.02354 -0.00003 0.00017 -0.00035 -0.00042 2.02312 A36 1.88641 -0.00003 -0.00065 -0.00040 -0.00092 1.88549 A37 1.88470 0.00006 0.00022 0.00084 0.00089 1.88558 A38 1.90305 0.00006 0.00066 0.00144 0.00182 1.90486 A39 1.90207 -0.00001 -0.00073 0.00027 0.00000 1.90208 A40 1.85707 -0.00006 0.00036 -0.00199 -0.00150 1.85557 A41 2.33234 -0.00004 -0.08502 0.01927 -0.06726 2.26509 D1 0.00152 -0.00008 0.00088 -0.00173 -0.00085 0.00067 D2 -3.14091 -0.00001 0.00092 -0.00062 0.00030 -3.14060 D3 -0.00094 0.00005 -0.00055 0.00108 0.00053 -0.00042 D4 3.13667 0.00003 -0.00006 0.00222 0.00216 3.13883 D5 -3.14149 -0.00004 -0.00059 -0.00032 -0.00091 3.14078 D6 -0.00388 -0.00006 -0.00011 0.00082 0.00072 -0.00316 D7 -0.00152 0.00008 -0.00088 0.00173 0.00085 -0.00067 D8 3.14091 0.00001 -0.00092 0.00062 -0.00030 3.14060 D9 0.00094 -0.00005 0.00055 -0.00108 -0.00053 0.00042 D10 -3.13667 -0.00003 0.00006 -0.00222 -0.00216 -3.13883 D11 3.14149 0.00004 0.00059 0.00032 0.00091 -3.14078 D12 0.00388 0.00006 0.00011 -0.00082 -0.00072 0.00316 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13717 0.00002 -0.00057 -0.00124 -0.00183 -3.13900 D15 3.13717 -0.00002 0.00057 0.00124 0.00183 3.13900 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.81193 0.00006 0.32212 0.07770 0.39978 -3.07147 D18 -0.32470 0.00009 0.32149 0.07629 0.39774 0.07304 D19 -2.81193 -0.00006 -0.32212 -0.07770 -0.39978 3.07147 D20 0.32470 -0.00009 -0.32149 -0.07629 -0.39774 -0.07304 D21 -0.95616 -0.00001 -0.26641 -0.05006 -0.31604 -1.27220 D22 0.95616 0.00001 0.26641 0.05006 0.31604 1.27220 D23 -0.00177 0.00004 0.00101 0.00143 0.00239 0.00062 D24 3.13284 0.00006 0.00059 0.00188 0.00242 3.13526 D25 3.14117 0.00005 0.00143 0.00301 0.00427 -3.13774 D26 -0.00740 0.00006 0.00102 0.00346 0.00430 -0.00310 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14030 0.00000 -0.00041 -0.00151 -0.00180 3.13850 D29 -3.14030 0.00000 0.00041 0.00151 0.00180 -3.13850 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00708 -0.00006 -0.00097 -0.00331 -0.00411 0.00297 D32 2.14879 -0.00002 -0.00050 -0.00198 -0.00275 2.14604 D33 -2.13201 -0.00007 -0.00030 -0.00408 -0.00452 -2.13653 D34 -3.14110 -0.00004 -0.00137 -0.00289 -0.00409 3.13800 D35 -0.99939 0.00000 -0.00089 -0.00156 -0.00272 -1.00211 D36 1.00300 -0.00006 -0.00070 -0.00366 -0.00449 0.99850 D37 -3.14117 -0.00005 -0.00143 -0.00301 -0.00427 3.13774 D38 0.00740 -0.00006 -0.00102 -0.00346 -0.00430 0.00310 D39 0.00177 -0.00004 -0.00101 -0.00143 -0.00239 -0.00062 D40 -3.13284 -0.00006 -0.00059 -0.00188 -0.00242 -3.13526 D41 -2.14879 0.00002 0.00050 0.00198 0.00275 -2.14604 D42 2.13201 0.00007 0.00030 0.00408 0.00452 2.13653 D43 -0.00708 0.00006 0.00097 0.00331 0.00411 -0.00297 D44 0.99939 0.00000 0.00089 0.00156 0.00272 1.00211 D45 -1.00300 0.00006 0.00070 0.00366 0.00449 -0.99850 D46 3.14110 0.00004 0.00137 0.00289 0.00409 -3.13800 D47 0.82978 0.00000 -0.04547 0.01349 -0.03110 0.79868 D48 2.85030 0.00003 -0.04535 0.01327 -0.03128 2.81902 D49 -1.38383 0.00001 -0.04567 0.01324 -0.03116 -1.41499 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13293 0.00001 0.00022 -0.00036 0.00008 -2.13285 D52 2.12990 0.00005 -0.00017 0.00107 0.00087 2.13077 D53 2.13293 -0.00001 -0.00022 0.00036 -0.00008 2.13285 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02036 0.00005 -0.00039 0.00143 0.00079 -2.01957 D56 -2.12990 -0.00005 0.00017 -0.00107 -0.00087 -2.13077 D57 2.02036 -0.00005 0.00039 -0.00143 -0.00079 2.01957 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.82978 0.00000 0.04547 -0.01349 0.03110 -0.79868 D60 1.38383 -0.00001 0.04567 -0.01324 0.03116 1.41499 D61 -2.85030 -0.00003 0.04535 -0.01327 0.03128 -2.81902 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.567585 0.001800 NO RMS Displacement 0.114249 0.001200 NO Predicted change in Energy=-1.341464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064390 -0.863091 0.000038 2 8 0 -0.025787 -1.695739 -1.136641 3 6 0 -0.064390 -0.863091 -2.273320 4 6 0 -0.131264 0.558799 -1.810468 5 6 0 -0.131264 0.558799 -0.462814 6 1 0 -0.172703 1.393690 -2.510901 7 1 0 -0.172703 1.393690 0.237619 8 8 0 -0.037971 -1.409806 -3.359915 9 8 0 -0.037971 -1.409806 1.086633 10 6 0 -3.350382 3.840541 -1.860739 11 6 0 -2.247874 4.181441 -2.546017 12 1 0 -4.284193 3.554963 -2.367809 13 1 0 -2.236566 4.188726 -3.647291 14 6 0 -3.350382 3.840541 -0.412543 15 6 0 -2.247874 4.181441 0.272735 16 1 0 -4.284193 3.554963 0.094527 17 1 0 -2.236566 4.188726 1.374009 18 6 0 -0.975225 4.578971 -0.375140 19 1 0 -0.165636 3.888737 -0.005889 20 1 0 -0.704484 5.608258 -0.009065 21 6 0 -0.975225 4.578971 -1.898142 22 1 0 -0.165636 3.888737 -2.267393 23 1 0 -0.704484 5.608258 -2.264217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409549 0.000000 3 C 2.273357 1.409549 0.000000 4 C 2.303079 2.355443 1.496823 0.000000 5 C 1.496823 2.355443 2.303079 1.347653 0.000000 6 H 3.377811 3.384486 2.271836 1.090581 2.212107 7 H 2.271836 3.384486 3.377811 2.212107 1.090581 8 O 3.404244 2.241619 1.216669 2.506970 3.503898 9 O 1.216669 2.241619 3.404244 3.503898 2.506970 10 C 6.031947 6.498280 5.752575 4.597290 4.804866 11 C 6.057830 6.439352 5.503569 4.259648 4.684368 12 H 6.552300 6.871656 6.110226 5.151159 5.463773 13 H 6.598652 6.768887 5.668069 4.580675 5.267785 14 C 5.752575 6.498280 6.031947 4.804866 4.597290 15 C 5.503569 6.439352 6.057830 4.684368 4.259648 16 H 6.110226 6.871656 6.552300 5.463773 5.151159 17 H 5.668069 6.768887 6.598652 5.267785 4.580675 18 C 5.530499 6.391658 5.835131 4.351346 4.108739 19 H 4.752910 5.699519 5.266058 3.787633 3.361316 20 H 6.502935 7.421619 6.885850 5.391722 5.102108 21 C 5.835131 6.391658 5.530499 4.108739 4.351346 22 H 5.266058 5.699519 4.752910 3.361316 3.787633 23 H 6.885850 7.421619 6.502935 5.102108 5.391722 6 7 8 9 10 6 H 0.000000 7 H 2.748520 0.000000 8 O 2.932331 4.562893 0.000000 9 O 4.562893 2.932331 4.446548 0.000000 10 C 4.062934 4.526348 6.386371 6.872059 0.000000 11 C 3.475504 4.452698 6.066971 7.024376 1.342141 12 H 4.647141 5.325759 6.607843 7.390027 1.100308 13 H 3.655563 5.211937 6.021625 7.654241 2.133913 14 C 4.526348 4.062934 6.872059 6.386371 1.448195 15 C 4.452698 3.475504 7.024376 6.066971 2.425582 16 H 5.325759 4.647141 7.390027 6.607843 2.185549 17 H 5.211937 3.655563 7.654241 6.021625 3.438809 18 C 3.918103 3.341487 6.756684 6.235437 2.897179 19 H 3.535590 2.506912 6.272188 5.411511 3.685837 20 H 4.929965 4.255142 7.805489 7.134284 3.681615 21 C 3.341487 3.918103 6.235437 6.756684 2.487578 22 H 2.506912 3.535590 5.411511 6.272188 3.210965 23 H 4.255142 4.929965 7.134284 7.805489 3.207552 11 12 13 14 15 11 C 0.000000 12 H 2.137950 0.000000 13 H 1.101356 2.496298 0.000000 14 C 2.425582 2.185549 3.438809 0.000000 15 C 2.818752 3.392867 3.920049 1.342141 0.000000 16 H 3.392867 2.462337 4.312265 1.100308 2.137950 17 H 3.920049 4.312265 5.021299 2.133913 1.101356 18 C 2.547620 3.996072 3.528490 2.487578 1.482365 19 H 3.297520 4.759473 4.199827 3.210965 2.121090 20 H 3.294538 4.753316 4.195120 3.207552 2.120676 21 C 1.482365 3.495489 2.191527 2.897179 2.547620 22 H 2.121090 4.133279 2.506564 3.685837 3.297520 23 H 2.120676 4.128083 2.505043 3.681615 3.294538 16 17 18 19 20 16 H 0.000000 17 H 2.496298 0.000000 18 C 3.495489 2.191527 0.000000 19 H 4.133279 2.506564 1.126146 0.000000 20 H 4.128083 2.505043 1.125497 1.801977 0.000000 21 C 3.996072 3.528490 1.523002 2.170824 2.168258 22 H 4.759473 4.199827 2.170824 2.261503 2.889144 23 H 4.753316 4.195120 2.168258 2.889144 2.255151 21 22 23 21 C 0.000000 22 H 1.126146 0.000000 23 H 1.125497 1.801977 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006292 -2.630198 1.136679 2 8 0 -0.279156 -3.417813 0.000000 3 6 0 -0.006292 -2.630198 -1.136679 4 6 0 0.458787 -1.284855 -0.673827 5 6 0 0.458787 -1.284855 0.673827 6 1 0 0.729849 -0.494106 -1.374260 7 1 0 0.729849 -0.494106 1.374260 8 8 0 -0.184458 -3.147742 -2.223274 9 8 0 -0.184458 -3.147742 2.223274 10 6 0 -1.314143 2.956520 -0.724098 11 6 0 -0.163820 2.864353 -1.409376 12 1 0 -2.287280 3.037520 -1.231168 13 1 0 -0.150617 2.866927 -2.510650 14 6 0 -1.314143 2.956520 0.724098 15 6 0 -0.163820 2.864353 1.409376 16 1 0 -2.287280 3.037520 1.231168 17 1 0 -0.150617 2.866927 2.510650 18 6 0 1.165513 2.761697 0.761501 19 1 0 1.661486 1.820492 1.130752 20 1 0 1.798580 3.617243 1.127576 21 6 0 1.165513 2.761697 -0.761501 22 1 0 1.661486 1.820492 -1.130752 23 1 0 1.798580 3.617243 -1.127576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2488972 0.3435424 0.3036692 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.7184265775 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003733 Ang= 0.43 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.86D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.945541261231E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087499 -0.000108042 0.000196879 2 8 0.000068503 -0.000026714 0.000000000 3 6 -0.000087499 -0.000108042 -0.000196879 4 6 0.000168199 0.000071939 -0.001339084 5 6 0.000168199 0.000071939 0.001339084 6 1 -0.000174242 0.000084320 -0.000475562 7 1 -0.000174242 0.000084320 0.000475562 8 8 0.000018101 -0.000025823 0.000078949 9 8 0.000018101 -0.000025823 -0.000078949 10 6 0.000197809 0.000061258 0.000013092 11 6 0.000182607 0.000031434 0.000259795 12 1 0.000016517 -0.000016734 -0.000008479 13 1 -0.000012185 0.000059836 0.000053304 14 6 0.000197809 0.000061258 -0.000013092 15 6 0.000182607 0.000031434 -0.000259795 16 1 0.000016517 -0.000016734 0.000008479 17 1 -0.000012185 0.000059836 -0.000053304 18 6 -0.000239180 -0.000250722 -0.000610296 19 1 -0.000122180 0.000162101 -0.000289625 20 1 0.000017802 -0.000056211 -0.000048711 21 6 -0.000239180 -0.000250722 0.000610296 22 1 -0.000122180 0.000162101 0.000289625 23 1 0.000017802 -0.000056211 0.000048711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001339084 RMS 0.000291612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001584614 RMS 0.000200315 Search for a local minimum. Step number 25 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -1.11D-04 DEPred=-1.34D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 9.32D-01 DXNew= 6.7974D-01 2.7970D+00 Trust test= 8.29D-01 RLast= 9.32D-01 DXMaxT set to 6.80D-01 ITU= 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 Eigenvalues --- 0.00008 0.00079 0.00293 0.00529 0.00573 Eigenvalues --- 0.00984 0.00991 0.01288 0.01353 0.01485 Eigenvalues --- 0.01596 0.01618 0.01758 0.02093 0.02100 Eigenvalues --- 0.02108 0.02505 0.02590 0.03733 0.03855 Eigenvalues --- 0.04239 0.04896 0.05142 0.06671 0.07546 Eigenvalues --- 0.07749 0.08532 0.10884 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16045 0.18387 0.21044 Eigenvalues --- 0.22000 0.22574 0.23374 0.25000 0.25249 Eigenvalues --- 0.29757 0.29918 0.30950 0.31213 0.31562 Eigenvalues --- 0.32891 0.33089 0.33491 0.33491 0.33550 Eigenvalues --- 0.33605 0.33912 0.34138 0.34669 0.36846 Eigenvalues --- 0.39126 0.42920 0.43110 0.53581 0.62666 Eigenvalues --- 0.70990 0.96567 1.05235 Eigenvalue 1 is 7.67D-05 Eigenvector: D20 D18 D17 D19 D21 1 -0.43092 0.43092 0.43064 -0.43064 -0.34338 D22 A34 A41 R10 R11 1 0.34338 -0.06660 -0.06660 -0.05659 -0.05659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.12552646D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57211 -0.79340 -1.41039 0.00000 1.63168 Iteration 1 RMS(Cart)= 0.03401505 RMS(Int)= 0.00215987 Iteration 2 RMS(Cart)= 0.00169333 RMS(Int)= 0.00198467 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00198467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00198467 ClnCor: largest displacement from symmetrization is 6.32D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66366 0.00014 -0.00046 0.00156 0.00217 2.66583 R2 2.82858 0.00013 -0.00004 0.00103 0.00058 2.82917 R3 2.29917 -0.00006 0.00015 -0.00060 -0.00045 2.29872 R4 2.66366 0.00014 -0.00046 0.00156 0.00217 2.66583 R5 2.82858 0.00013 -0.00004 0.00103 0.00058 2.82917 R6 2.29917 -0.00006 0.00015 -0.00060 -0.00045 2.29872 R7 2.54670 0.00158 0.00118 -0.00096 -0.00199 2.54471 R8 2.06090 0.00025 0.00033 0.00067 0.00042 2.06132 R9 2.06090 0.00025 0.00033 0.00067 0.00042 2.06132 R10 4.73738 0.00001 -0.01035 -0.03251 -0.04277 4.69461 R11 4.73738 0.00001 -0.01035 -0.03251 -0.04277 4.69461 R12 2.53628 -0.00027 0.00013 -0.00041 -0.00034 2.53594 R13 2.07928 -0.00001 -0.00008 0.00018 0.00010 2.07939 R14 2.73669 -0.00017 0.00012 -0.00044 -0.00044 2.73626 R15 2.08126 -0.00005 0.00003 -0.00028 -0.00025 2.08101 R16 2.80126 -0.00043 -0.00001 -0.00220 -0.00216 2.79910 R17 2.53628 -0.00027 0.00013 -0.00041 -0.00034 2.53594 R18 2.07928 -0.00001 -0.00008 0.00018 0.00010 2.07939 R19 2.08126 -0.00005 0.00003 -0.00028 -0.00025 2.08101 R20 2.80126 -0.00043 -0.00001 -0.00220 -0.00216 2.79910 R21 2.12811 -0.00025 -0.00014 -0.00038 -0.00022 2.12788 R22 2.12688 -0.00006 0.00048 -0.00015 0.00034 2.12722 R23 2.87806 -0.00090 0.00000 -0.00246 -0.00145 2.87661 R24 2.12811 -0.00025 -0.00014 -0.00038 -0.00022 2.12788 R25 2.12688 -0.00006 0.00048 -0.00015 0.00034 2.12722 A1 1.88916 0.00002 0.00065 -0.00151 -0.00197 1.88718 A2 2.04223 -0.00008 -0.00062 0.00081 0.00074 2.04297 A3 2.35180 0.00006 -0.00003 0.00071 0.00123 2.35303 A4 1.87612 0.00031 -0.00037 0.00124 0.00129 1.87741 A5 1.88916 0.00002 0.00065 -0.00151 -0.00197 1.88718 A6 2.04223 -0.00008 -0.00062 0.00081 0.00074 2.04297 A7 2.35180 0.00006 -0.00003 0.00071 0.00123 2.35303 A8 1.88517 -0.00018 -0.00046 0.00089 0.00133 1.88650 A9 2.12977 0.00010 -0.00243 0.00268 0.00635 2.13613 A10 2.26824 0.00008 0.00290 -0.00358 -0.00768 2.26055 A11 1.88517 -0.00018 -0.00046 0.00089 0.00133 1.88650 A12 2.12977 0.00010 -0.00243 0.00268 0.00635 2.13613 A13 2.26824 0.00008 0.00290 -0.00358 -0.00768 2.26055 A14 2.34540 -0.00037 0.00837 -0.00001 -0.00321 2.34219 A15 2.34540 -0.00037 0.00837 -0.00001 -0.00321 2.34219 A16 2.12678 0.00003 -0.00006 -0.00005 -0.00012 2.12666 A17 2.10666 -0.00008 0.00012 -0.00025 -0.00011 2.10655 A18 2.04974 0.00005 -0.00006 0.00030 0.00022 2.04997 A19 2.11842 0.00001 0.00002 0.00001 -0.00006 2.11836 A20 2.15340 -0.00001 -0.00026 -0.00024 -0.00030 2.15310 A21 2.01134 0.00000 0.00024 0.00021 0.00035 2.01169 A22 2.10666 -0.00008 0.00012 -0.00025 -0.00011 2.10655 A23 2.04974 0.00005 -0.00006 0.00030 0.00022 2.04997 A24 2.12678 0.00003 -0.00006 -0.00005 -0.00012 2.12666 A25 2.11842 0.00001 0.00002 0.00001 -0.00006 2.11836 A26 2.15340 -0.00001 -0.00026 -0.00024 -0.00030 2.15310 A27 2.01134 0.00000 0.00024 0.00021 0.00035 2.01169 A28 1.88549 -0.00012 0.00014 0.00322 0.00407 1.88956 A29 1.88558 0.00004 0.00041 -0.00031 -0.00034 1.88525 A30 2.02312 0.00009 0.00015 0.00049 0.00041 2.02353 A31 1.85557 -0.00003 -0.00096 -0.00068 -0.00122 1.85435 A32 1.90486 0.00014 0.00078 -0.00496 -0.00550 1.89937 A33 1.90208 -0.00013 -0.00064 0.00219 0.00246 1.90454 A34 2.26509 0.00015 -0.01100 -0.01593 -0.02938 2.23570 A35 2.02312 0.00009 0.00015 0.00049 0.00041 2.02353 A36 1.88549 -0.00012 0.00014 0.00322 0.00407 1.88956 A37 1.88558 0.00004 0.00041 -0.00031 -0.00034 1.88525 A38 1.90486 0.00014 0.00078 -0.00496 -0.00550 1.89937 A39 1.90208 -0.00013 -0.00064 0.00219 0.00246 1.90454 A40 1.85557 -0.00003 -0.00096 -0.00068 -0.00122 1.85435 A41 2.26509 0.00015 -0.01100 -0.01593 -0.02938 2.23570 D1 0.00067 -0.00003 -0.00044 -0.00221 -0.00262 -0.00195 D2 -3.14060 -0.00001 0.00049 -0.00205 -0.00152 3.14106 D3 -0.00042 0.00002 0.00027 0.00137 0.00163 0.00121 D4 3.13883 0.00000 0.00163 -0.00020 0.00153 3.14036 D5 3.14078 -0.00001 -0.00089 0.00118 0.00024 3.14102 D6 -0.00316 -0.00003 0.00047 -0.00040 0.00015 -0.00302 D7 -0.00067 0.00003 0.00044 0.00221 0.00262 0.00195 D8 3.14060 0.00001 -0.00049 0.00205 0.00152 -3.14106 D9 0.00042 -0.00002 -0.00027 -0.00137 -0.00163 -0.00121 D10 -3.13883 0.00000 -0.00163 0.00020 -0.00153 -3.14036 D11 -3.14078 0.00001 0.00089 -0.00118 -0.00024 -3.14102 D12 0.00316 0.00003 -0.00047 0.00040 -0.00015 0.00302 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13900 0.00003 -0.00149 0.00173 0.00008 -3.13892 D15 3.13900 -0.00003 0.00149 -0.00173 -0.00008 3.13892 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.07147 0.00001 0.09189 0.04074 0.13232 -2.93915 D18 0.07304 0.00004 0.09021 0.04268 0.13242 0.20546 D19 3.07147 -0.00001 -0.09189 -0.04074 -0.13232 2.93915 D20 -0.07304 -0.00004 -0.09021 -0.04268 -0.13242 -0.20546 D21 -1.27220 -0.00006 -0.07215 -0.04439 -0.11582 -1.38802 D22 1.27220 0.00006 0.07215 0.04439 0.11582 1.38802 D23 0.00062 0.00004 0.00028 0.00279 0.00292 0.00353 D24 3.13526 0.00003 0.00037 0.00010 0.00032 3.13557 D25 -3.13774 0.00008 0.00124 0.00334 0.00410 -3.13365 D26 -0.00310 0.00007 0.00132 0.00066 0.00150 -0.00161 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13850 -0.00004 -0.00092 -0.00053 -0.00113 3.13737 D29 -3.13850 0.00004 0.00092 0.00053 0.00113 -3.13737 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00297 -0.00007 -0.00127 -0.00063 -0.00143 0.00154 D32 2.14604 0.00009 -0.00001 -0.00427 -0.00516 2.14088 D33 -2.13653 0.00001 -0.00085 -0.00359 -0.00469 -2.14121 D34 3.13800 -0.00007 -0.00118 -0.00316 -0.00389 3.13411 D35 -1.00211 0.00008 0.00007 -0.00681 -0.00762 -1.00973 D36 0.99850 0.00000 -0.00077 -0.00613 -0.00714 0.99136 D37 3.13774 -0.00008 -0.00124 -0.00334 -0.00410 3.13365 D38 0.00310 -0.00007 -0.00132 -0.00066 -0.00150 0.00161 D39 -0.00062 -0.00004 -0.00028 -0.00279 -0.00292 -0.00353 D40 -3.13526 -0.00003 -0.00037 -0.00010 -0.00032 -3.13557 D41 -2.14604 -0.00009 0.00001 0.00427 0.00516 -2.14088 D42 2.13653 -0.00001 0.00085 0.00359 0.00469 2.14121 D43 -0.00297 0.00007 0.00127 0.00063 0.00143 -0.00154 D44 1.00211 -0.00008 -0.00007 0.00681 0.00762 1.00973 D45 -0.99850 0.00000 0.00077 0.00613 0.00714 -0.99136 D46 -3.13800 0.00007 0.00118 0.00316 0.00389 -3.13411 D47 0.79868 -0.00007 -0.00602 -0.01524 -0.01979 0.77889 D48 2.81902 -0.00009 -0.00596 -0.01439 -0.01883 2.80019 D49 -1.41499 -0.00020 -0.00683 -0.01472 -0.01939 -1.43438 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13285 -0.00002 -0.00092 -0.00067 -0.00132 -2.13417 D52 2.13077 0.00002 0.00014 0.00166 0.00180 2.13257 D53 2.13285 0.00002 0.00092 0.00067 0.00132 2.13417 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01957 0.00004 0.00106 0.00233 0.00312 -2.01645 D56 -2.13077 -0.00002 -0.00014 -0.00166 -0.00180 -2.13257 D57 2.01957 -0.00004 -0.00106 -0.00233 -0.00312 2.01645 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.79868 0.00007 0.00602 0.01524 0.01979 -0.77889 D60 1.41499 0.00020 0.00683 0.01472 0.01939 1.43438 D61 -2.81902 0.00009 0.00596 0.01439 0.01883 -2.80019 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.187242 0.001800 NO RMS Displacement 0.033932 0.001200 NO Predicted change in Energy=-2.249965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042568 -0.856734 0.001499 2 8 0 0.042588 -1.685861 -1.136641 3 6 0 -0.042568 -0.856734 -2.274781 4 6 0 -0.185210 0.559237 -1.809941 5 6 0 -0.185210 0.559237 -0.463341 6 1 0 -0.271787 1.396218 -2.504075 7 1 0 -0.271787 1.396218 0.230793 8 8 0 0.012763 -1.401069 -3.361216 9 8 0 0.012763 -1.401069 1.087934 10 6 0 -3.347620 3.850176 -1.860623 11 6 0 -2.242159 4.181088 -2.545684 12 1 0 -4.284221 3.574116 -2.367939 13 1 0 -2.231835 4.191977 -3.646804 14 6 0 -3.347620 3.850176 -0.412659 15 6 0 -2.242159 4.181088 0.272402 16 1 0 -4.284221 3.574116 0.094657 17 1 0 -2.231835 4.191977 1.373522 18 6 0 -0.966682 4.564967 -0.375524 19 1 0 -0.161968 3.866151 -0.012165 20 1 0 -0.683587 5.590161 -0.006771 21 6 0 -0.966682 4.564967 -1.897758 22 1 0 -0.161968 3.866151 -2.261117 23 1 0 -0.683587 5.590161 -2.266511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410697 0.000000 3 C 2.276280 1.410697 0.000000 4 C 2.303614 2.354929 1.497130 0.000000 5 C 1.497130 2.354929 2.303614 1.346600 0.000000 6 H 3.377312 3.386432 2.276161 1.090804 2.207403 7 H 2.276161 3.386432 3.377312 2.207403 1.090804 8 O 3.406936 2.242929 1.216430 2.507677 3.504236 9 O 1.216430 2.242929 3.406936 3.504236 2.507677 10 C 6.045318 6.531873 5.766272 4.564393 4.773208 11 C 6.058547 6.451865 5.503748 4.229676 4.656715 12 H 6.575583 6.921324 6.134552 5.118862 5.433128 13 H 6.602461 6.784018 5.671404 4.556264 5.245943 14 C 5.766272 6.531873 6.045318 4.773208 4.564393 15 C 5.503748 6.451865 6.058547 4.656715 4.229676 16 H 6.134552 6.921324 6.575583 5.433128 5.118862 17 H 5.671404 6.784018 6.602461 5.245943 4.556264 18 C 5.512801 6.377364 5.818591 4.325982 4.082191 19 H 4.724413 5.668432 5.238256 3.764069 3.337630 20 H 6.478690 7.398948 6.864199 5.367494 5.076123 21 C 5.818591 6.377364 5.512801 4.082191 4.325982 22 H 5.238256 5.668432 4.724413 3.337630 3.764069 23 H 6.864199 7.398948 6.478690 5.076123 5.367494 6 7 8 9 10 6 H 0.000000 7 H 2.734867 0.000000 8 O 2.939468 4.561612 0.000000 9 O 4.561612 2.939468 4.449149 0.000000 10 C 3.987064 4.456083 6.412450 6.896501 0.000000 11 C 3.411685 4.398487 6.075380 7.031950 1.341959 12 H 4.567428 5.253215 6.648544 7.426950 1.100364 13 H 3.600540 5.166606 6.033402 7.664080 2.133599 14 C 4.456083 3.987064 6.896501 6.412450 1.447964 15 C 4.398487 3.411685 7.031950 6.075380 2.425148 16 H 5.253215 4.567428 7.426950 6.648544 2.185532 17 H 5.166606 3.600540 7.664080 6.033402 3.438241 18 C 3.880023 3.300222 6.742941 6.220498 2.895740 19 H 3.510304 2.484281 6.244219 5.383711 3.683127 20 H 4.898496 4.220802 7.785531 7.110596 3.682578 21 C 3.300222 3.880023 6.220498 6.742941 2.486196 22 H 2.484281 3.510304 5.383711 6.244219 3.210767 23 H 4.220802 4.898496 7.110596 7.785531 3.207703 11 12 13 14 15 11 C 0.000000 12 H 2.137762 0.000000 13 H 1.101222 2.495904 0.000000 14 C 2.425148 2.185532 3.438241 0.000000 15 C 2.818086 3.392615 3.919235 1.341959 0.000000 16 H 3.392615 2.462595 4.311910 1.100364 2.137762 17 H 3.919235 4.311910 5.020327 2.133599 1.101222 18 C 2.546331 3.994693 3.527182 2.486196 1.481220 19 H 3.293190 4.756882 4.195368 3.210767 2.123054 20 H 3.295560 4.754378 4.195454 3.207703 2.119568 21 C 1.481220 3.494127 2.190638 2.895740 2.546331 22 H 2.123054 4.133965 2.512099 3.683127 3.293190 23 H 2.119568 4.127867 2.501439 3.682578 3.295560 16 17 18 19 20 16 H 0.000000 17 H 2.495904 0.000000 18 C 3.494127 2.190638 0.000000 19 H 4.133965 2.512099 1.126028 0.000000 20 H 4.127867 2.501439 1.125675 1.801202 0.000000 21 C 3.994693 3.527182 1.522235 2.165957 2.169562 22 H 4.756882 4.195368 2.165957 2.248951 2.885546 23 H 4.754378 4.195454 2.169562 2.885546 2.259740 21 22 23 21 C 0.000000 22 H 1.126028 0.000000 23 H 1.125675 1.801202 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010739 -2.630371 1.138140 2 8 0 -0.243928 -3.430574 0.000000 3 6 0 -0.010739 -2.630371 -1.138140 4 6 0 0.390081 -1.264843 -0.673300 5 6 0 0.390081 -1.264843 0.673300 6 1 0 0.624909 -0.456828 -1.367434 7 1 0 0.624909 -0.456828 1.367434 8 8 0 -0.164364 -3.155500 -2.224575 9 8 0 -0.164364 -3.155500 2.224575 10 6 0 -1.301051 2.974401 -0.723982 11 6 0 -0.152334 2.864882 -1.409043 12 1 0 -2.272681 3.071179 -1.231298 13 1 0 -0.138670 2.871085 -2.510163 14 6 0 -1.301051 2.974401 0.723982 15 6 0 -0.152334 2.864882 1.409043 16 1 0 -2.272681 3.071179 1.231298 17 1 0 -0.138670 2.871085 2.510163 18 6 0 1.173833 2.740441 0.761117 19 1 0 1.656333 1.790123 1.124476 20 1 0 1.821991 3.583683 1.129870 21 6 0 1.173833 2.740441 -0.761117 22 1 0 1.656333 1.790123 -1.124476 23 1 0 1.821991 3.583683 -1.129870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566562 0.3438691 0.3034147 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.9632708381 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000967 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=5.57D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.945541448116E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075980 0.000240300 -0.001381522 2 8 -0.000160222 0.000577427 0.000000000 3 6 0.000075980 0.000240300 0.001381522 4 6 0.000078380 0.000008916 -0.002808769 5 6 0.000078380 0.000008916 0.002808769 6 1 -0.000109726 -0.000359961 -0.000973357 7 1 -0.000109726 -0.000359961 0.000973357 8 8 -0.000002906 -0.000178244 0.000024200 9 8 -0.000002906 -0.000178244 -0.000024200 10 6 -0.000202569 -0.000097479 -0.000094381 11 6 -0.000154828 -0.000090042 -0.000252565 12 1 0.000016738 0.000004338 0.000018325 13 1 0.000009247 -0.000049709 -0.000091078 14 6 -0.000202569 -0.000097479 0.000094381 15 6 -0.000154828 -0.000090042 0.000252565 16 1 0.000016738 0.000004338 -0.000018325 17 1 0.000009247 -0.000049709 0.000091078 18 6 0.000638818 0.000280109 -0.000486194 19 1 -0.000245923 -0.000010770 0.000330424 20 1 -0.000023101 -0.000036172 -0.000237957 21 6 0.000638818 0.000280109 0.000486194 22 1 -0.000245923 -0.000010770 -0.000330424 23 1 -0.000023101 -0.000036172 0.000237957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002808769 RMS 0.000596765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002984214 RMS 0.000375834 Search for a local minimum. Step number 26 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 22 23 25 26 DE= -1.87D-08 DEPred=-2.25D-05 R= 8.31D-04 Trust test= 8.31D-04 RLast= 3.25D-01 DXMaxT set to 3.40D-01 ITU= -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00006 0.00068 0.00450 0.00557 0.00593 Eigenvalues --- 0.00991 0.01107 0.01344 0.01471 0.01574 Eigenvalues --- 0.01616 0.01739 0.01891 0.02093 0.02108 Eigenvalues --- 0.02347 0.02519 0.03216 0.03748 0.04165 Eigenvalues --- 0.04853 0.04943 0.06399 0.06557 0.07739 Eigenvalues --- 0.07891 0.08546 0.10825 0.15968 0.15990 Eigenvalues --- 0.15999 0.16000 0.16041 0.18340 0.21015 Eigenvalues --- 0.22000 0.22573 0.24435 0.25000 0.25603 Eigenvalues --- 0.29847 0.30548 0.30950 0.31217 0.32538 Eigenvalues --- 0.32890 0.33127 0.33491 0.33507 0.33550 Eigenvalues --- 0.33654 0.33901 0.34148 0.35390 0.36428 Eigenvalues --- 0.41112 0.42923 0.46423 0.53579 0.63264 Eigenvalues --- 0.75007 0.96567 1.04951 Eigenvalue 1 is 6.33D-05 Eigenvector: D18 D20 D17 D19 D21 1 0.43466 -0.43466 0.43347 -0.43347 -0.33297 D22 R11 R10 A14 A15 1 0.33297 0.06675 0.06675 -0.04236 -0.04236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.44529093D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33472 0.64315 -1.20035 1.22247 0.00000 Iteration 1 RMS(Cart)= 0.05071919 RMS(Int)= 0.02715115 Iteration 2 RMS(Cart)= 0.04483623 RMS(Int)= 0.00992119 Iteration 3 RMS(Cart)= 0.00230454 RMS(Int)= 0.00987212 Iteration 4 RMS(Cart)= 0.00000577 RMS(Int)= 0.00987212 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00987212 ClnCor: largest displacement from symmetrization is 5.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66583 -0.00084 -0.00210 0.00004 0.00332 2.66915 R2 2.82917 -0.00051 -0.00060 -0.00042 -0.00310 2.82606 R3 2.29872 0.00006 0.00061 0.00047 0.00107 2.29979 R4 2.66583 -0.00084 -0.00210 0.00004 0.00332 2.66915 R5 2.82917 -0.00051 -0.00060 -0.00042 -0.00310 2.82606 R6 2.29872 0.00006 0.00061 0.00047 0.00107 2.29979 R7 2.54471 0.00298 0.00302 0.00076 -0.00813 2.53657 R8 2.06132 0.00021 0.00039 -0.00019 -0.00302 2.05831 R9 2.06132 0.00021 0.00039 -0.00019 -0.00302 2.05831 R10 4.69461 0.00002 -0.07774 0.03035 -0.04693 4.64768 R11 4.69461 0.00002 -0.07774 0.03035 -0.04693 4.64768 R12 2.53594 0.00023 0.00039 -0.00039 -0.00035 2.53559 R13 2.07939 -0.00002 -0.00019 -0.00005 -0.00024 2.07914 R14 2.73626 0.00019 -0.00001 -0.00004 -0.00072 2.73553 R15 2.08101 0.00009 0.00023 0.00002 0.00026 2.08127 R16 2.79910 0.00045 0.00122 0.00082 0.00233 2.80143 R17 2.53594 0.00023 0.00039 -0.00039 -0.00035 2.53559 R18 2.07939 -0.00002 -0.00019 -0.00005 -0.00024 2.07914 R19 2.08101 0.00009 0.00023 0.00002 0.00026 2.08127 R20 2.79910 0.00045 0.00122 0.00082 0.00233 2.80143 R21 2.12788 -0.00002 -0.00005 -0.00030 0.00134 2.12923 R22 2.12722 -0.00012 0.00053 -0.00099 -0.00046 2.12676 R23 2.87661 0.00006 0.00031 -0.00121 0.00502 2.88163 R24 2.12788 -0.00002 -0.00005 -0.00030 0.00134 2.12923 R25 2.12722 -0.00012 0.00053 -0.00099 -0.00046 2.12676 A1 1.88718 0.00051 0.00224 0.00012 -0.00330 1.88388 A2 2.04297 -0.00045 -0.00149 0.00032 0.00165 2.04462 A3 2.35303 -0.00006 -0.00074 -0.00043 0.00165 2.35469 A4 1.87741 0.00030 -0.00141 -0.00005 0.00055 1.87795 A5 1.88718 0.00051 0.00224 0.00012 -0.00330 1.88388 A6 2.04297 -0.00045 -0.00149 0.00032 0.00165 2.04462 A7 2.35303 -0.00006 -0.00074 -0.00043 0.00165 2.35469 A8 1.88650 -0.00066 -0.00153 -0.00009 0.00303 1.88953 A9 2.13613 0.00002 -0.00756 0.00195 0.02541 2.16154 A10 2.26055 0.00064 0.00909 -0.00186 -0.02844 2.23211 A11 1.88650 -0.00066 -0.00153 -0.00009 0.00303 1.88953 A12 2.13613 0.00002 -0.00756 0.00195 0.02541 2.16154 A13 2.26055 0.00064 0.00909 -0.00186 -0.02844 2.23211 A14 2.34219 -0.00102 0.02981 -0.00508 -0.03101 2.31118 A15 2.34219 -0.00102 0.02981 -0.00508 -0.03101 2.31118 A16 2.12666 0.00001 0.00002 0.00022 0.00016 2.12682 A17 2.10655 0.00000 0.00012 -0.00033 -0.00006 2.10650 A18 2.04997 -0.00001 -0.00014 0.00011 -0.00010 2.04986 A19 2.11836 -0.00001 -0.00038 0.00015 -0.00078 2.11758 A20 2.15310 0.00001 0.00000 0.00060 0.00172 2.15482 A21 2.01169 0.00000 0.00039 -0.00074 -0.00093 2.01077 A22 2.10655 0.00000 0.00012 -0.00033 -0.00006 2.10650 A23 2.04997 -0.00001 -0.00014 0.00011 -0.00010 2.04986 A24 2.12666 0.00001 0.00002 0.00022 0.00016 2.12682 A25 2.11836 -0.00001 -0.00038 0.00015 -0.00078 2.11758 A26 2.15310 0.00001 0.00000 0.00060 0.00172 2.15482 A27 2.01169 0.00000 0.00039 -0.00074 -0.00093 2.01077 A28 1.88956 -0.00041 -0.00354 -0.00224 -0.00292 1.88663 A29 1.88525 0.00019 0.00227 -0.00085 -0.00059 1.88465 A30 2.02353 -0.00001 -0.00010 -0.00027 -0.00166 2.02187 A31 1.85435 0.00000 -0.00160 0.00320 0.00347 1.85782 A32 1.89937 0.00047 0.00427 0.00119 -0.00006 1.89930 A33 1.90454 -0.00025 -0.00150 -0.00070 0.00221 1.90675 A34 2.23570 0.00000 -0.05068 0.00223 -0.06017 2.17553 A35 2.02353 -0.00001 -0.00010 -0.00027 -0.00166 2.02187 A36 1.88956 -0.00041 -0.00354 -0.00224 -0.00292 1.88663 A37 1.88525 0.00019 0.00227 -0.00085 -0.00059 1.88465 A38 1.89937 0.00047 0.00427 0.00119 -0.00006 1.89930 A39 1.90454 -0.00025 -0.00150 -0.00070 0.00221 1.90675 A40 1.85435 0.00000 -0.00160 0.00320 0.00347 1.85782 A41 2.23570 0.00000 -0.05068 0.00223 -0.06017 2.17553 D1 -0.00195 0.00003 -0.00070 0.00301 0.00291 0.00097 D2 3.14106 -0.00001 0.00047 0.00120 0.00265 -3.13947 D3 0.00121 -0.00002 0.00043 -0.00187 -0.00181 -0.00060 D4 3.14036 -0.00006 0.00145 -0.00325 0.00034 3.14070 D5 3.14102 0.00003 -0.00102 0.00041 -0.00148 3.13954 D6 -0.00302 -0.00001 -0.00001 -0.00097 0.00067 -0.00234 D7 0.00195 -0.00003 0.00070 -0.00301 -0.00291 -0.00097 D8 -3.14106 0.00001 -0.00047 -0.00120 -0.00265 3.13947 D9 -0.00121 0.00002 -0.00043 0.00187 0.00181 0.00060 D10 -3.14036 0.00006 -0.00145 0.00325 -0.00034 -3.14070 D11 -3.14102 -0.00003 0.00102 -0.00041 0.00148 -3.13954 D12 0.00302 0.00001 0.00001 0.00097 -0.00067 0.00234 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13892 0.00005 -0.00109 0.00150 -0.00237 -3.14129 D15 3.13892 -0.00005 0.00109 -0.00150 0.00237 3.14129 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.93915 0.00008 0.26456 0.07265 0.33162 -2.60752 D18 0.20546 0.00013 0.26333 0.07435 0.32896 0.53442 D19 2.93915 -0.00008 -0.26456 -0.07265 -0.33162 2.60752 D20 -0.20546 -0.00013 -0.26333 -0.07435 -0.32896 -0.53442 D21 -1.38802 0.00029 -0.20929 -0.05419 -0.25833 -1.64636 D22 1.38802 -0.00029 0.20929 0.05419 0.25833 1.64636 D23 0.00353 0.00002 0.00383 -0.00340 -0.00025 0.00329 D24 3.13557 0.00005 0.00530 -0.00211 0.00251 3.13808 D25 -3.13365 0.00009 0.00667 -0.00514 -0.00064 -3.13428 D26 -0.00161 0.00013 0.00814 -0.00385 0.00212 0.00051 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13737 -0.00007 -0.00272 0.00167 0.00037 3.13774 D29 -3.13737 0.00007 0.00272 -0.00167 -0.00037 -3.13774 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00154 -0.00012 -0.00779 0.00368 -0.00202 -0.00049 D32 2.14088 0.00017 -0.00503 0.00329 -0.00556 2.13532 D33 -2.14121 0.00006 -0.00754 0.00546 -0.00330 -2.14451 D34 3.13411 -0.00009 -0.00640 0.00491 0.00058 3.13469 D35 -1.00973 0.00020 -0.00364 0.00451 -0.00296 -1.01269 D36 0.99136 0.00009 -0.00615 0.00668 -0.00070 0.99066 D37 3.13365 -0.00009 -0.00667 0.00514 0.00064 3.13428 D38 0.00161 -0.00013 -0.00814 0.00385 -0.00212 -0.00051 D39 -0.00353 -0.00002 -0.00383 0.00340 0.00025 -0.00329 D40 -3.13557 -0.00005 -0.00530 0.00211 -0.00251 -3.13808 D41 -2.14088 -0.00017 0.00503 -0.00329 0.00556 -2.13532 D42 2.14121 -0.00006 0.00754 -0.00546 0.00330 2.14451 D43 -0.00154 0.00012 0.00779 -0.00368 0.00202 0.00049 D44 1.00973 -0.00020 0.00364 -0.00451 0.00296 1.01269 D45 -0.99136 -0.00009 0.00615 -0.00668 0.00070 -0.99066 D46 -3.13411 0.00009 0.00640 -0.00491 -0.00058 -3.13469 D47 0.77889 -0.00006 -0.02685 0.00307 -0.01642 0.76247 D48 2.80019 -0.00004 -0.02674 0.00262 -0.01676 2.78343 D49 -1.43438 -0.00009 -0.02719 0.00412 -0.01234 -1.44672 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13417 0.00017 0.00136 0.00221 0.00508 -2.12909 D52 2.13257 0.00005 0.00174 -0.00187 -0.00022 2.13234 D53 2.13417 -0.00017 -0.00136 -0.00221 -0.00508 2.12909 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01645 -0.00012 0.00039 -0.00408 -0.00530 -2.02176 D56 -2.13257 -0.00005 -0.00174 0.00187 0.00022 -2.13234 D57 2.01645 0.00012 -0.00039 0.00408 0.00530 2.02176 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.77889 0.00006 0.02685 -0.00307 0.01642 -0.76247 D60 1.43438 0.00009 0.02719 -0.00412 0.01234 1.44672 D61 -2.80019 0.00004 0.02674 -0.00262 0.01676 -2.78343 Item Value Threshold Converged? Maximum Force 0.002984 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.471712 0.001800 NO RMS Displacement 0.090296 0.001200 NO Predicted change in Energy=-8.476937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024645 -0.840715 0.003145 2 8 0 0.223581 -1.650864 -1.136641 3 6 0 0.024645 -0.840715 -2.276427 4 6 0 -0.315356 0.538147 -1.807789 5 6 0 -0.315356 0.538147 -0.465493 6 1 0 -0.521406 1.372673 -2.476731 7 1 0 -0.521406 1.372673 0.203449 8 8 0 0.157056 -1.370312 -3.364122 9 8 0 0.157056 -1.370312 1.090840 10 6 0 -3.349950 3.894811 -1.860432 11 6 0 -2.234229 4.188822 -2.545333 12 1 0 -4.295045 3.649650 -2.367588 13 1 0 -2.224166 4.198586 -3.646603 14 6 0 -3.349950 3.894811 -0.412850 15 6 0 -2.234229 4.188822 0.272051 16 1 0 -4.295045 3.649650 0.094306 17 1 0 -2.224166 4.198586 1.373321 18 6 0 -0.943932 4.528183 -0.374195 19 1 0 -0.167476 3.797082 -0.010676 20 1 0 -0.625512 5.541865 -0.003173 21 6 0 -0.943932 4.528183 -1.899087 22 1 0 -0.167476 3.797082 -2.262606 23 1 0 -0.625512 5.541865 -2.270109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412455 0.000000 3 C 2.279572 1.412455 0.000000 4 C 2.301379 2.352161 1.495487 0.000000 5 C 1.495487 2.352161 2.301379 1.342297 0.000000 6 H 3.368538 3.390077 2.288532 1.089208 2.187229 7 H 2.288532 3.390077 3.368538 2.187229 1.089208 8 O 3.411230 2.246064 1.216998 2.507501 3.502490 9 O 1.216998 2.246064 3.411230 3.502490 2.507501 10 C 6.106227 6.636905 5.829764 4.525342 4.735167 11 C 6.074002 6.490546 5.520061 4.189687 4.619009 12 H 6.666594 7.073094 6.231485 5.082593 5.397901 13 H 6.616069 6.819636 5.685867 4.519248 5.211701 14 C 5.829764 6.636905 6.106227 4.735167 4.525342 15 C 5.520061 6.490546 6.074002 4.619009 4.189687 16 H 6.231485 7.073094 6.666594 5.397901 5.082593 17 H 5.685867 6.819636 6.616069 5.211701 4.519248 18 C 5.468601 6.334432 5.777689 4.286104 4.040276 19 H 4.641795 5.576812 5.165239 3.724533 3.293840 20 H 6.415611 7.330829 6.806447 5.328230 5.034594 21 C 5.777689 6.334432 5.468601 4.040276 4.286104 22 H 5.165239 5.576812 4.641795 3.293840 3.724533 23 H 6.806447 7.330829 6.415611 5.034594 5.328230 6 7 8 9 10 6 H 0.000000 7 H 2.680181 0.000000 8 O 2.961713 4.551027 0.000000 9 O 4.551027 2.961713 4.454961 0.000000 10 C 3.839487 4.315257 6.502437 6.980732 0.000000 11 C 3.296842 4.291884 6.106770 7.060027 1.341777 12 H 4.408728 5.102470 6.783384 7.548639 1.100234 13 H 3.500539 5.070313 6.063220 7.689357 2.133091 14 C 4.315257 3.839487 6.980732 6.502437 1.447581 15 C 4.291884 3.296842 7.060027 6.106770 2.424615 16 H 5.102470 4.408728 7.548639 6.783384 2.185019 17 H 5.070313 3.500539 7.689357 6.063220 3.437561 18 C 3.815289 3.235652 6.704035 6.176629 2.898100 19 H 3.476270 2.459446 6.168702 5.293450 3.682294 20 H 4.848865 4.175607 7.725709 7.041837 3.685750 21 C 3.235652 3.815289 6.176629 6.704035 2.488288 22 H 2.459446 3.476270 5.293450 6.168702 3.209274 23 H 4.175607 4.848865 7.041837 7.725709 3.209857 11 12 13 14 15 11 C 0.000000 12 H 2.137583 0.000000 13 H 1.101359 2.495145 0.000000 14 C 2.424615 2.185019 3.437561 0.000000 15 C 2.817384 3.391955 3.918679 1.341777 0.000000 16 H 3.391955 2.461894 4.310948 1.100234 2.137583 17 H 3.918679 4.310948 5.019924 2.133091 1.101359 18 C 2.548308 3.996923 3.529346 2.488288 1.482453 19 H 3.293846 4.755376 4.196564 3.209274 2.122467 20 H 3.298678 4.757773 4.199366 3.209857 2.120010 21 C 1.482453 3.495894 2.191221 2.898100 2.548308 22 H 2.122467 4.131535 2.511300 3.682294 3.293846 23 H 2.120010 4.129824 2.500965 3.685750 3.298678 16 17 18 19 20 16 H 0.000000 17 H 2.495145 0.000000 18 C 3.495894 2.191221 0.000000 19 H 4.131535 2.511300 1.126739 0.000000 20 H 4.129824 2.500965 1.125433 1.803918 0.000000 21 C 3.996923 3.529346 1.524891 2.168753 2.173346 22 H 4.755376 4.196564 2.168753 2.251930 2.891212 23 H 4.757773 4.199366 2.173346 2.891212 2.266936 21 22 23 21 C 0.000000 22 H 1.126739 0.000000 23 H 1.125433 1.803918 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025189 -2.636748 1.139786 2 8 0 -0.161650 -3.459728 0.000000 3 6 0 -0.025189 -2.636748 -1.139786 4 6 0 0.205766 -1.235492 -0.671148 5 6 0 0.205766 -1.235492 0.671148 6 1 0 0.345297 -0.387304 -1.340090 7 1 0 0.345297 -0.387304 1.340090 8 8 0 -0.112220 -3.175665 -2.227481 9 8 0 -0.112220 -3.175665 2.227481 10 6 0 -1.260277 3.045474 -0.723791 11 6 0 -0.118989 2.875961 -1.408692 12 1 0 -2.225498 3.192637 -1.230947 13 1 0 -0.105892 2.880967 -2.509962 14 6 0 -1.260277 3.045474 0.723791 15 6 0 -0.118989 2.875961 1.408692 16 1 0 -2.225498 3.192637 1.230947 17 1 0 -0.105892 2.880967 2.509962 18 6 0 1.200620 2.679322 0.762446 19 1 0 1.626088 1.701380 1.125965 20 1 0 1.892778 3.485460 1.133468 21 6 0 1.200620 2.679322 -0.762446 22 1 0 1.626088 1.701380 -1.125965 23 1 0 1.892778 3.485460 -1.133468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2729308 0.3428843 0.3016025 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.2139513838 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003735 Ang= 0.43 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 10 Cut=1.00D-07 Err=1.90D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.942517203439E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178384 -0.000960771 -0.000610033 2 8 -0.000281062 0.001327539 0.000000000 3 6 0.000178384 -0.000960771 0.000610033 4 6 0.000008124 0.000679320 -0.007756381 5 6 0.000008124 0.000679320 0.007756381 6 1 -0.000004909 -0.000620512 -0.004059006 7 1 -0.000004909 -0.000620512 0.004059006 8 8 -0.000080773 0.000250871 0.001752819 9 8 -0.000080773 0.000250871 -0.001752819 10 6 -0.000133266 -0.000068460 -0.000202568 11 6 0.000825696 0.000007497 -0.000222371 12 1 -0.000081335 0.000041867 -0.000062060 13 1 0.000035739 0.000045122 -0.000042796 14 6 -0.000133266 -0.000068460 0.000202568 15 6 0.000825696 0.000007497 0.000222371 16 1 -0.000081335 0.000041867 0.000062060 17 1 0.000035739 0.000045122 0.000042796 18 6 -0.000339725 -0.000447030 -0.001819921 19 1 -0.000391468 0.000597238 0.000040376 20 1 0.000124065 -0.000188911 -0.000494446 21 6 -0.000339725 -0.000447030 0.001819921 22 1 -0.000391468 0.000597238 -0.000040376 23 1 0.000124065 -0.000188911 0.000494446 ------------------------------------------------------------------- Cartesian Forces: Max 0.007756381 RMS 0.001598185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009707065 RMS 0.001151346 Search for a local minimum. Step number 27 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 23 25 27 26 DE= 3.02D-04 DEPred=-8.48D-05 R=-3.57D+00 Trust test=-3.57D+00 RLast= 7.67D-01 DXMaxT set to 1.70D-01 ITU= -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00819483 RMS(Int)= 0.00004257 Iteration 2 RMS(Cart)= 0.00010432 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66915 -0.00150 0.00000 -0.00774 -0.00774 2.66142 R2 2.82606 -0.00028 0.00000 -0.00144 -0.00144 2.82462 R3 2.29979 -0.00168 0.00000 -0.00868 -0.00868 2.29112 R4 2.66915 -0.00150 0.00000 -0.00774 -0.00774 2.66142 R5 2.82606 -0.00028 0.00000 -0.00144 -0.00144 2.82462 R6 2.29979 -0.00168 0.00000 -0.00868 -0.00868 2.29112 R7 2.53657 0.00971 0.00000 0.05000 0.05000 2.58657 R8 2.05831 0.00132 0.00000 0.00679 0.00679 2.06510 R9 2.05831 0.00132 0.00000 0.00679 0.00679 2.06510 R10 4.64768 0.00009 0.00000 0.00046 0.00046 4.64814 R11 4.64768 0.00009 0.00000 0.00046 0.00046 4.64814 R12 2.53559 0.00030 0.00000 0.00155 0.00155 2.53714 R13 2.07914 0.00009 0.00000 0.00046 0.00046 2.07960 R14 2.73553 0.00049 0.00000 0.00255 0.00255 2.73808 R15 2.08127 0.00004 0.00000 0.00022 0.00022 2.08149 R16 2.80143 -0.00055 0.00000 -0.00285 -0.00285 2.79858 R17 2.53559 0.00030 0.00000 0.00155 0.00155 2.53714 R18 2.07914 0.00009 0.00000 0.00046 0.00046 2.07960 R19 2.08127 0.00004 0.00000 0.00022 0.00022 2.08149 R20 2.80143 -0.00055 0.00000 -0.00285 -0.00285 2.79858 R21 2.12923 -0.00032 0.00000 -0.00166 -0.00166 2.12757 R22 2.12676 -0.00030 0.00000 -0.00154 -0.00154 2.12522 R23 2.88163 -0.00113 0.00000 -0.00581 -0.00581 2.87582 R24 2.12923 -0.00032 0.00000 -0.00166 -0.00166 2.12757 R25 2.12676 -0.00030 0.00000 -0.00154 -0.00154 2.12522 A1 1.88388 0.00104 0.00000 0.00535 0.00535 1.88923 A2 2.04462 -0.00115 0.00000 -0.00594 -0.00594 2.03868 A3 2.35469 0.00011 0.00000 0.00059 0.00059 2.35528 A4 1.87795 0.00150 0.00000 0.00772 0.00772 1.88568 A5 1.88388 0.00104 0.00000 0.00535 0.00535 1.88923 A6 2.04462 -0.00115 0.00000 -0.00594 -0.00594 2.03868 A7 2.35469 0.00011 0.00000 0.00059 0.00059 2.35528 A8 1.88953 -0.00179 0.00000 -0.00921 -0.00921 1.88032 A9 2.16154 0.00000 0.00000 -0.00001 -0.00002 2.16152 A10 2.23211 0.00179 0.00000 0.00922 0.00923 2.24134 A11 1.88953 -0.00179 0.00000 -0.00921 -0.00921 1.88032 A12 2.16154 0.00000 0.00000 -0.00001 -0.00002 2.16152 A13 2.23211 0.00179 0.00000 0.00922 0.00923 2.24134 A14 2.31118 -0.00342 0.00000 -0.01763 -0.01762 2.29356 A15 2.31118 -0.00342 0.00000 -0.01763 -0.01762 2.29356 A16 2.12682 0.00004 0.00000 0.00021 0.00021 2.12703 A17 2.10650 -0.00013 0.00000 -0.00068 -0.00068 2.10582 A18 2.04986 0.00009 0.00000 0.00046 0.00046 2.05033 A19 2.11758 0.00016 0.00000 0.00083 0.00083 2.11842 A20 2.15482 -0.00023 0.00000 -0.00120 -0.00120 2.15362 A21 2.01077 0.00007 0.00000 0.00036 0.00036 2.01113 A22 2.10650 -0.00013 0.00000 -0.00068 -0.00068 2.10582 A23 2.04986 0.00009 0.00000 0.00046 0.00046 2.05033 A24 2.12682 0.00004 0.00000 0.00021 0.00021 2.12703 A25 2.11758 0.00016 0.00000 0.00083 0.00083 2.11842 A26 2.15482 -0.00023 0.00000 -0.00120 -0.00120 2.15362 A27 2.01077 0.00007 0.00000 0.00036 0.00036 2.01113 A28 1.88663 -0.00083 0.00000 -0.00425 -0.00426 1.88237 A29 1.88465 0.00039 0.00000 0.00203 0.00203 1.88668 A30 2.02187 0.00036 0.00000 0.00188 0.00188 2.02375 A31 1.85782 -0.00024 0.00000 -0.00122 -0.00121 1.85661 A32 1.89930 0.00108 0.00000 0.00558 0.00559 1.90489 A33 1.90675 -0.00084 0.00000 -0.00430 -0.00430 1.90245 A34 2.17553 0.00046 0.00000 0.00235 0.00236 2.17789 A35 2.02187 0.00036 0.00000 0.00188 0.00188 2.02375 A36 1.88663 -0.00083 0.00000 -0.00425 -0.00426 1.88237 A37 1.88465 0.00039 0.00000 0.00203 0.00203 1.88668 A38 1.89930 0.00108 0.00000 0.00558 0.00559 1.90489 A39 1.90675 -0.00084 0.00000 -0.00430 -0.00430 1.90245 A40 1.85782 -0.00024 0.00000 -0.00122 -0.00121 1.85661 A41 2.17553 0.00046 0.00000 0.00235 0.00236 2.17789 D1 0.00097 -0.00001 0.00000 -0.00006 -0.00006 0.00091 D2 -3.13947 -0.00001 0.00000 -0.00004 -0.00004 -3.13952 D3 -0.00060 0.00001 0.00000 0.00004 0.00004 -0.00056 D4 3.14070 0.00002 0.00000 0.00010 0.00010 3.14080 D5 3.13954 0.00000 0.00000 0.00002 0.00002 3.13956 D6 -0.00234 0.00002 0.00000 0.00008 0.00008 -0.00227 D7 -0.00097 0.00001 0.00000 0.00006 0.00006 -0.00091 D8 3.13947 0.00001 0.00000 0.00004 0.00004 3.13952 D9 0.00060 -0.00001 0.00000 -0.00004 -0.00004 0.00056 D10 -3.14070 -0.00002 0.00000 -0.00010 -0.00010 -3.14080 D11 -3.13954 0.00000 0.00000 -0.00002 -0.00002 -3.13956 D12 0.00234 -0.00002 0.00000 -0.00008 -0.00008 0.00227 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14129 -0.00001 0.00000 -0.00006 -0.00006 -3.14135 D15 3.14129 0.00001 0.00000 0.00006 0.00006 3.14135 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.60752 -0.00015 0.00000 -0.00077 -0.00077 -2.60829 D18 0.53442 -0.00016 0.00000 -0.00084 -0.00084 0.53359 D19 2.60752 0.00015 0.00000 0.00077 0.00077 2.60829 D20 -0.53442 0.00016 0.00000 0.00084 0.00084 -0.53359 D21 -1.64636 0.00100 0.00000 0.00518 0.00518 -1.64118 D22 1.64636 -0.00100 0.00000 -0.00518 -0.00518 1.64118 D23 0.00329 0.00010 0.00000 0.00052 0.00052 0.00380 D24 3.13808 0.00005 0.00000 0.00028 0.00028 3.13836 D25 -3.13428 0.00039 0.00000 0.00200 0.00199 -3.13229 D26 0.00051 0.00034 0.00000 0.00176 0.00176 0.00227 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13774 -0.00027 0.00000 -0.00142 -0.00141 3.13633 D29 -3.13774 0.00027 0.00000 0.00142 0.00141 -3.13633 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00049 -0.00033 0.00000 -0.00168 -0.00168 -0.00217 D32 2.13532 0.00070 0.00000 0.00361 0.00361 2.13893 D33 -2.14451 0.00021 0.00000 0.00106 0.00106 -2.14345 D34 3.13469 -0.00037 0.00000 -0.00190 -0.00190 3.13278 D35 -1.01269 0.00066 0.00000 0.00339 0.00339 -1.00930 D36 0.99066 0.00016 0.00000 0.00084 0.00084 0.99150 D37 3.13428 -0.00039 0.00000 -0.00200 -0.00199 3.13229 D38 -0.00051 -0.00034 0.00000 -0.00176 -0.00176 -0.00227 D39 -0.00329 -0.00010 0.00000 -0.00052 -0.00052 -0.00380 D40 -3.13808 -0.00005 0.00000 -0.00028 -0.00028 -3.13836 D41 -2.13532 -0.00070 0.00000 -0.00361 -0.00361 -2.13893 D42 2.14451 -0.00021 0.00000 -0.00106 -0.00106 2.14345 D43 0.00049 0.00033 0.00000 0.00168 0.00168 0.00217 D44 1.01269 -0.00066 0.00000 -0.00339 -0.00339 1.00930 D45 -0.99066 -0.00016 0.00000 -0.00084 -0.00084 -0.99150 D46 -3.13469 0.00037 0.00000 0.00190 0.00190 -3.13278 D47 0.76247 -0.00035 0.00000 -0.00179 -0.00180 0.76068 D48 2.78343 -0.00041 0.00000 -0.00212 -0.00212 2.78131 D49 -1.44672 -0.00097 0.00000 -0.00497 -0.00497 -1.45169 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.12909 -0.00002 0.00000 -0.00010 -0.00011 -2.12920 D52 2.13234 0.00012 0.00000 0.00062 0.00062 2.13296 D53 2.12909 0.00002 0.00000 0.00010 0.00011 2.12920 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02176 0.00014 0.00000 0.00072 0.00073 -2.02103 D56 -2.13234 -0.00012 0.00000 -0.00062 -0.00062 -2.13296 D57 2.02176 -0.00014 0.00000 -0.00072 -0.00073 2.02103 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.76247 0.00035 0.00000 0.00179 0.00180 -0.76068 D60 1.44672 0.00097 0.00000 0.00497 0.00497 1.45169 D61 -2.78343 0.00041 0.00000 0.00212 0.00212 -2.78131 Item Value Threshold Converged? Maximum Force 0.009707 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.044159 0.001800 NO RMS Displacement 0.008187 0.001200 NO Predicted change in Energy=-8.202750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026882 -0.839076 0.003044 2 8 0 0.227932 -1.641681 -1.136641 3 6 0 0.026882 -0.839076 -2.276326 4 6 0 -0.320310 0.541632 -1.821019 5 6 0 -0.320310 0.541632 -0.452263 6 1 0 -0.529311 1.371925 -2.500099 7 1 0 -0.529311 1.371925 0.226817 8 8 0 0.163782 -1.376341 -3.354535 9 8 0 0.163782 -1.376341 1.081253 10 6 0 -3.349924 3.895557 -1.861106 11 6 0 -2.232891 4.189191 -2.545641 12 1 0 -4.295494 3.652310 -2.368825 13 1 0 -2.221674 4.201187 -3.646996 14 6 0 -3.349924 3.895557 -0.412176 15 6 0 -2.232891 4.189191 0.272359 16 1 0 -4.295494 3.652310 0.095543 17 1 0 -2.221674 4.201187 1.373714 18 6 0 -0.944327 4.525013 -0.375733 19 1 0 -0.171516 3.794239 -0.006546 20 1 0 -0.622766 5.538562 -0.009551 21 6 0 -0.944327 4.525013 -1.897549 22 1 0 -0.171516 3.794239 -2.266736 23 1 0 -0.622766 5.538562 -2.263731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408360 0.000000 3 C 2.279371 1.408360 0.000000 4 C 2.313893 2.352828 1.494725 0.000000 5 C 1.494725 2.352828 2.313893 1.368756 0.000000 6 H 3.385795 3.393267 2.290841 1.092803 2.219618 7 H 2.290841 3.393267 3.385795 2.219618 1.092803 8 O 3.403048 2.234631 1.212407 2.502926 3.512286 9 O 1.212407 2.234631 3.403048 3.512286 2.502926 10 C 6.106932 6.632262 5.830263 4.519843 4.734153 11 C 6.073371 6.483826 5.519291 4.181834 4.620052 12 H 6.669426 7.071492 6.234103 5.077253 5.399224 13 H 6.616876 6.814804 5.686738 4.510180 5.216689 14 C 5.830263 6.632262 6.106932 4.734153 4.519843 15 C 5.519291 6.483826 6.073371 4.620052 4.181834 16 H 6.234103 7.071492 6.669426 5.399224 5.077253 17 H 5.686738 6.814804 6.616876 5.216689 4.510180 18 C 5.464446 6.323076 5.773124 4.283174 4.032689 19 H 4.637571 5.566498 5.163223 3.727453 3.286374 20 H 6.410653 7.317780 6.799601 5.323740 5.025613 21 C 5.773124 6.323076 5.464446 4.032689 4.283174 22 H 5.163223 5.566498 4.637571 3.286374 3.727453 23 H 6.799601 7.317780 6.410653 5.025613 5.323740 6 7 8 9 10 6 H 0.000000 7 H 2.726917 0.000000 8 O 2.960305 4.567213 0.000000 9 O 4.567213 2.960305 4.435788 0.000000 10 C 3.838344 4.322499 6.509176 6.985450 0.000000 11 C 3.292605 4.304149 6.113387 7.062121 1.342599 12 H 4.404715 5.110934 6.792945 7.554834 1.100477 13 H 3.490585 5.086771 6.073282 7.691265 2.134423 14 C 4.322499 3.838344 6.985450 6.509176 1.448930 15 C 4.304149 3.292605 7.062121 6.113387 2.426037 16 H 5.110934 4.404715 7.554834 6.792945 2.186721 17 H 5.086771 3.490585 7.691265 6.073282 3.439537 18 C 3.824544 3.236861 6.702772 6.178730 2.896454 19 H 3.494772 2.459691 6.168984 5.294396 3.681295 20 H 4.855145 4.174382 7.721623 7.044459 3.683084 21 C 3.236861 3.824544 6.178730 6.702772 2.486854 22 H 2.459691 3.494772 5.294396 6.168984 3.205788 23 H 4.174382 4.855145 7.044459 7.721623 3.209200 11 12 13 14 15 11 C 0.000000 12 H 2.138653 0.000000 13 H 1.101478 2.497141 0.000000 14 C 2.426037 2.186721 3.439537 0.000000 15 C 2.817999 3.393881 3.919389 1.342599 0.000000 16 H 3.393881 2.464369 4.313768 1.100477 2.138653 17 H 3.919389 4.313768 5.020710 2.134423 1.101478 18 C 2.545913 3.995541 3.526704 2.486854 1.480944 19 H 3.294276 4.754755 4.197813 3.205788 2.117319 20 H 3.293183 4.755318 4.192384 3.209200 2.119617 21 C 1.480944 3.494858 2.190216 2.896454 2.545913 22 H 2.117319 4.127682 2.504770 3.681295 3.294276 23 H 2.119617 4.130123 2.501700 3.683084 3.293183 16 17 18 19 20 16 H 0.000000 17 H 2.497141 0.000000 18 C 3.494858 2.190216 0.000000 19 H 4.127682 2.504770 1.125862 0.000000 20 H 4.130123 2.501700 1.124621 1.801749 0.000000 21 C 3.995541 3.526704 1.521816 2.169599 2.166845 22 H 4.754755 4.197813 2.169599 2.260190 2.888109 23 H 4.755318 4.192384 2.166845 2.888109 2.254179 21 22 23 21 C 0.000000 22 H 1.125862 0.000000 23 H 1.124621 1.801749 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025466 -2.635760 1.139685 2 8 0 -0.157596 -3.452545 0.000000 3 6 0 -0.025466 -2.635760 -1.139685 4 6 0 0.200615 -1.230134 -0.684378 5 6 0 0.200615 -1.230134 0.684378 6 1 0 0.336370 -0.384771 -1.363458 7 1 0 0.336370 -0.384771 1.363458 8 8 0 -0.111786 -3.183432 -2.217894 9 8 0 -0.111786 -3.183432 2.217894 10 6 0 -1.258870 3.047397 -0.724465 11 6 0 -0.116646 2.876202 -1.409000 12 1 0 -2.223666 3.197198 -1.232184 13 1 0 -0.101604 2.882795 -2.510355 14 6 0 -1.258870 3.047397 0.724465 15 6 0 -0.116646 2.876202 1.409000 16 1 0 -2.223666 3.197198 1.232184 17 1 0 -0.101604 2.882795 2.510355 18 6 0 1.199832 2.676052 0.760908 19 1 0 1.621379 1.699545 1.130095 20 1 0 1.895401 3.480332 1.127090 21 6 0 1.199832 2.676052 -0.760908 22 1 0 1.621379 1.699545 -1.130095 23 1 0 1.895401 3.480332 -1.127090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2764081 0.3428912 0.3017096 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.3034676828 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000132 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 32 Cut=1.00D-07 Err=2.13D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.939432022726E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001713600 0.006537278 -0.008146524 2 8 0.000656772 -0.002468209 0.000000000 3 6 -0.001713600 0.006537278 0.008146524 4 6 -0.000202078 0.001514202 0.025160837 5 6 -0.000202078 0.001514202 -0.025160837 6 1 0.000522892 -0.002716353 -0.000415881 7 1 0.000522892 -0.002716353 0.000415881 8 8 0.001026791 -0.004093055 -0.009177614 9 8 0.001026791 -0.004093055 0.009177614 10 6 0.000470908 0.000155063 0.000345923 11 6 -0.001429079 -0.000333307 0.000005351 12 1 0.000147966 0.000060964 0.000114716 13 1 -0.000080522 -0.000023263 0.000062534 14 6 0.000470908 0.000155063 -0.000345923 15 6 -0.001429079 -0.000333307 -0.000005351 16 1 0.000147966 0.000060964 -0.000114716 17 1 -0.000080522 -0.000023263 -0.000062534 18 6 0.000339511 -0.000412958 -0.000372895 19 1 0.000374037 0.000103585 -0.000222069 20 1 0.000214788 0.000441948 0.000171872 21 6 0.000339511 -0.000412958 0.000372895 22 1 0.000374037 0.000103585 0.000222069 23 1 0.000214788 0.000441948 -0.000171872 ------------------------------------------------------------------- Cartesian Forces: Max 0.025160837 RMS 0.005004423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022167301 RMS 0.002502172 Search for a local minimum. Step number 28 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 23 25 28 26 ITU= 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86986. Iteration 1 RMS(Cart)= 0.05732949 RMS(Int)= 0.01537201 Iteration 2 RMS(Cart)= 0.02815882 RMS(Int)= 0.00053435 Iteration 3 RMS(Cart)= 0.00079542 RMS(Int)= 0.00035005 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00035005 ClnCor: largest displacement from symmetrization is 3.05D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66142 -0.00005 0.00384 0.00000 0.00365 2.66506 R2 2.82462 -0.00059 0.00395 0.00000 0.00403 2.82865 R3 2.29112 0.01009 0.00661 0.00000 0.00661 2.29773 R4 2.66142 -0.00005 0.00384 0.00000 0.00365 2.66506 R5 2.82462 -0.00059 0.00395 0.00000 0.00403 2.82865 R6 2.29112 0.01009 0.00661 0.00000 0.00661 2.29773 R7 2.58657 -0.02217 -0.03642 0.00000 -0.03599 2.55059 R8 2.06510 -0.00157 -0.00329 0.00000 -0.00316 2.06194 R9 2.06510 -0.00157 -0.00329 0.00000 -0.00316 2.06194 R10 4.64814 -0.00006 0.04042 0.00000 0.04040 4.68854 R11 4.64814 -0.00006 0.04042 0.00000 0.04040 4.68854 R12 2.53714 -0.00073 -0.00105 0.00000 -0.00104 2.53610 R13 2.07960 -0.00019 -0.00019 0.00000 -0.00019 2.07941 R14 2.73808 -0.00078 -0.00159 0.00000 -0.00157 2.73651 R15 2.08149 -0.00006 -0.00042 0.00000 -0.00042 2.08107 R16 2.79858 0.00092 0.00045 0.00000 0.00045 2.79903 R17 2.53714 -0.00073 -0.00105 0.00000 -0.00104 2.53610 R18 2.07960 -0.00019 -0.00019 0.00000 -0.00019 2.07941 R19 2.08149 -0.00006 -0.00042 0.00000 -0.00042 2.08107 R20 2.79858 0.00092 0.00045 0.00000 0.00045 2.79903 R21 2.12757 -0.00010 0.00027 0.00000 0.00021 2.12778 R22 2.12522 0.00052 0.00173 0.00000 0.00173 2.12696 R23 2.87582 -0.00073 0.00069 0.00000 0.00048 2.87630 R24 2.12757 -0.00010 0.00027 0.00000 0.00021 2.12778 R25 2.12522 0.00052 0.00173 0.00000 0.00173 2.12696 A1 1.88923 -0.00017 -0.00178 0.00000 -0.00158 1.88765 A2 2.03868 0.00059 0.00373 0.00000 0.00363 2.04231 A3 2.35528 -0.00042 -0.00195 0.00000 -0.00205 2.35322 A4 1.88568 -0.00506 -0.00719 0.00000 -0.00726 1.87841 A5 1.88923 -0.00017 -0.00178 0.00000 -0.00158 1.88765 A6 2.03868 0.00059 0.00373 0.00000 0.00363 2.04231 A7 2.35528 -0.00042 -0.00195 0.00000 -0.00205 2.35322 A8 1.88032 0.00270 0.00537 0.00000 0.00521 1.88553 A9 2.16152 -0.00407 -0.02209 0.00000 -0.02320 2.13832 A10 2.24134 0.00137 0.01671 0.00000 0.01799 2.25933 A11 1.88032 0.00270 0.00537 0.00000 0.00521 1.88553 A12 2.16152 -0.00407 -0.02209 0.00000 -0.02320 2.13832 A13 2.24134 0.00137 0.01671 0.00000 0.01799 2.25933 A14 2.29356 0.00026 0.04230 0.00000 0.04433 2.33789 A15 2.29356 0.00026 0.04230 0.00000 0.04433 2.33789 A16 2.12703 -0.00006 -0.00033 0.00000 -0.00032 2.12671 A17 2.10582 0.00017 0.00064 0.00000 0.00063 2.10645 A18 2.05033 -0.00011 -0.00031 0.00000 -0.00031 2.05002 A19 2.11842 -0.00008 -0.00005 0.00000 -0.00004 2.11838 A20 2.15362 0.00000 -0.00045 0.00000 -0.00048 2.15314 A21 2.01113 0.00009 0.00049 0.00000 0.00051 2.01164 A22 2.10582 0.00017 0.00064 0.00000 0.00063 2.10645 A23 2.05033 -0.00011 -0.00031 0.00000 -0.00031 2.05002 A24 2.12703 -0.00006 -0.00033 0.00000 -0.00032 2.12671 A25 2.11842 -0.00008 -0.00005 0.00000 -0.00004 2.11838 A26 2.15362 0.00000 -0.00045 0.00000 -0.00048 2.15314 A27 2.01113 0.00009 0.00049 0.00000 0.00051 2.01164 A28 1.88237 0.00091 0.00625 0.00000 0.00615 1.88852 A29 1.88668 -0.00021 -0.00125 0.00000 -0.00119 1.88549 A30 2.02375 -0.00017 -0.00019 0.00000 -0.00015 2.02360 A31 1.85661 0.00020 -0.00196 0.00000 -0.00202 1.85459 A32 1.90489 -0.00117 -0.00481 0.00000 -0.00462 1.90027 A33 1.90245 0.00049 0.00182 0.00000 0.00169 1.90413 A34 2.17789 -0.00087 0.05029 0.00000 0.05066 2.22855 A35 2.02375 -0.00017 -0.00019 0.00000 -0.00015 2.02360 A36 1.88237 0.00091 0.00625 0.00000 0.00615 1.88852 A37 1.88668 -0.00021 -0.00125 0.00000 -0.00119 1.88549 A38 1.90489 -0.00117 -0.00481 0.00000 -0.00462 1.90027 A39 1.90245 0.00049 0.00182 0.00000 0.00169 1.90413 A40 1.85661 0.00020 -0.00196 0.00000 -0.00202 1.85459 A41 2.17789 -0.00087 0.05029 0.00000 0.05066 2.22855 D1 0.00091 -0.00003 -0.00248 0.00000 -0.00249 -0.00158 D2 -3.13952 -0.00004 -0.00227 0.00000 -0.00228 3.14139 D3 -0.00056 0.00002 0.00154 0.00000 0.00154 0.00098 D4 3.14080 -0.00005 -0.00038 0.00000 -0.00040 3.14040 D5 3.13956 0.00003 0.00127 0.00000 0.00128 3.14084 D6 -0.00227 -0.00004 -0.00065 0.00000 -0.00067 -0.00293 D7 -0.00091 0.00003 0.00248 0.00000 0.00249 0.00158 D8 3.13952 0.00004 0.00227 0.00000 0.00228 -3.14139 D9 0.00056 -0.00002 -0.00154 0.00000 -0.00154 -0.00098 D10 -3.14080 0.00005 0.00038 0.00000 0.00040 -3.14040 D11 -3.13956 -0.00003 -0.00127 0.00000 -0.00128 -3.14084 D12 0.00227 0.00004 0.00065 0.00000 0.00067 0.00293 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14135 0.00007 0.00211 0.00000 0.00213 -3.13921 D15 3.14135 -0.00007 -0.00211 0.00000 -0.00213 3.13921 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.60829 0.00002 -0.28780 0.00000 -0.28775 -2.89604 D18 0.53359 0.00010 -0.28543 0.00000 -0.28535 0.24824 D19 2.60829 -0.00002 0.28780 0.00000 0.28775 2.89604 D20 -0.53359 -0.00010 0.28543 0.00000 0.28535 -0.24824 D21 -1.64118 -0.00002 0.22021 0.00000 0.22001 -1.42117 D22 1.64118 0.00002 -0.22021 0.00000 -0.22001 1.42117 D23 0.00380 -0.00010 -0.00023 0.00000 -0.00021 0.00359 D24 3.13836 -0.00013 -0.00243 0.00000 -0.00240 3.13596 D25 -3.13229 -0.00031 -0.00118 0.00000 -0.00111 -3.13340 D26 0.00227 -0.00034 -0.00337 0.00000 -0.00330 -0.00103 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13633 0.00020 0.00091 0.00000 0.00086 3.13719 D29 -3.13633 -0.00020 -0.00091 0.00000 -0.00086 -3.13719 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00217 0.00032 0.00323 0.00000 0.00316 0.00099 D32 2.13893 -0.00062 0.00170 0.00000 0.00182 2.14075 D33 -2.14345 -0.00003 0.00195 0.00000 0.00198 -2.14147 D34 3.13278 0.00029 0.00116 0.00000 0.00109 3.13387 D35 -1.00930 -0.00065 -0.00037 0.00000 -0.00025 -1.00955 D36 0.99150 -0.00006 -0.00012 0.00000 -0.00009 0.99142 D37 3.13229 0.00031 0.00118 0.00000 0.00111 3.13340 D38 -0.00227 0.00034 0.00337 0.00000 0.00330 0.00103 D39 -0.00380 0.00010 0.00023 0.00000 0.00021 -0.00359 D40 -3.13836 0.00013 0.00243 0.00000 0.00240 -3.13596 D41 -2.13893 0.00062 -0.00170 0.00000 -0.00182 -2.14075 D42 2.14345 0.00003 -0.00195 0.00000 -0.00198 2.14147 D43 0.00217 -0.00032 -0.00323 0.00000 -0.00316 -0.00099 D44 1.00930 0.00065 0.00037 0.00000 0.00025 1.00955 D45 -0.99150 0.00006 0.00012 0.00000 0.00009 -0.99142 D46 -3.13278 -0.00029 -0.00116 0.00000 -0.00109 -3.13387 D47 0.76068 0.00036 0.01584 0.00000 0.01563 0.77631 D48 2.78131 0.00065 0.01642 0.00000 0.01620 2.79751 D49 -1.45169 0.00073 0.01506 0.00000 0.01474 -1.43695 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.12920 -0.00015 -0.00432 0.00000 -0.00436 -2.13356 D52 2.13296 -0.00001 -0.00034 0.00000 -0.00034 2.13262 D53 2.12920 0.00015 0.00432 0.00000 0.00436 2.13356 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02103 0.00013 0.00398 0.00000 0.00402 -2.01701 D56 -2.13296 0.00001 0.00034 0.00000 0.00034 -2.13262 D57 2.02103 -0.00013 -0.00398 0.00000 -0.00402 2.01701 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.76068 -0.00036 -0.01584 0.00000 -0.01563 -0.77631 D60 1.45169 -0.00073 -0.01506 0.00000 -0.01474 1.43695 D61 -2.78131 -0.00065 -0.01642 0.00000 -0.01620 -2.79751 Item Value Threshold Converged? Maximum Force 0.022167 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.424904 0.001800 NO RMS Displacement 0.081506 0.001200 NO Predicted change in Energy=-3.393577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033229 -0.856512 0.001590 2 8 0 0.067021 -1.683133 -1.136641 3 6 0 -0.033229 -0.856512 -2.274872 4 6 0 -0.202355 0.556731 -1.811497 5 6 0 -0.202355 0.556731 -0.461785 6 1 0 -0.304461 1.393070 -2.504806 7 1 0 -0.304461 1.393070 0.231524 8 8 0 0.032552 -1.400716 -3.360203 9 8 0 0.032552 -1.400716 1.086921 10 6 0 -3.348170 3.856616 -1.860690 11 6 0 -2.241219 4.183029 -2.545674 12 1 0 -4.285934 3.584576 -2.368062 13 1 0 -2.230781 4.194137 -3.646824 14 6 0 -3.348170 3.856616 -0.412592 15 6 0 -2.241219 4.183029 0.272392 16 1 0 -4.285934 3.584576 0.094780 17 1 0 -2.230781 4.194137 1.373542 18 6 0 -0.964051 4.560966 -0.375606 19 1 0 -0.163298 3.858191 -0.011303 20 1 0 -0.676145 5.584840 -0.007330 21 6 0 -0.964051 4.560966 -1.897676 22 1 0 -0.163298 3.858191 -2.261979 23 1 0 -0.676145 5.584840 -2.265952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410291 0.000000 3 C 2.276462 1.410291 0.000000 4 C 2.305026 2.354779 1.496856 0.000000 5 C 1.496856 2.354779 2.305026 1.349712 0.000000 6 H 3.378788 3.387166 2.277511 1.091130 2.209937 7 H 2.277511 3.387166 3.378788 2.209937 1.091130 8 O 3.406191 2.241691 1.215906 2.507044 3.505369 9 O 1.215906 2.241691 3.406191 3.505369 2.507044 10 C 6.055617 6.548022 5.777020 4.559365 4.768891 11 C 6.063064 6.459504 5.508678 4.224454 4.652912 12 H 6.589690 6.943585 6.149589 5.114022 5.429305 13 H 6.606755 6.791407 5.676314 4.551226 5.243062 14 C 5.777020 6.548022 6.055617 4.768891 4.559365 15 C 5.508678 6.459504 6.063064 4.652912 4.224454 16 H 6.149589 6.943585 6.589690 5.429305 5.114022 17 H 5.676314 6.791407 6.606755 5.243062 4.551226 18 C 5.509789 6.374249 5.815730 4.321557 4.076948 19 H 4.716515 5.659125 5.231547 3.760566 3.332281 20 H 6.473364 7.392636 6.859016 5.362963 5.070787 21 C 5.815730 6.374249 5.509789 4.076948 4.321557 22 H 5.231547 5.659125 4.716515 3.332281 3.760566 23 H 6.859016 7.392636 6.473364 5.070787 5.362963 6 7 8 9 10 6 H 0.000000 7 H 2.736330 0.000000 8 O 2.941177 4.562819 0.000000 9 O 4.562819 2.941177 4.447125 0.000000 10 C 3.968388 4.439660 6.427858 6.910660 0.000000 11 C 3.396553 4.387223 6.083724 7.038749 1.342046 12 H 4.546814 5.235711 6.669843 7.445762 1.100379 13 H 3.586208 5.157350 6.042119 7.670293 2.133718 14 C 4.439660 3.968388 6.910660 6.427858 1.448097 15 C 4.387223 3.396553 7.038749 6.083724 2.425267 16 H 5.235711 4.546814 7.445762 6.669843 2.185696 17 H 5.157350 3.586208 7.670293 6.042119 3.438420 18 C 3.873515 3.292299 6.741119 6.218830 2.895791 19 H 3.509174 2.481071 6.237755 5.375923 3.682885 20 H 4.893513 4.214989 7.780874 7.106168 3.682583 21 C 3.292299 3.873515 6.218830 6.741119 2.486262 22 H 2.481071 3.509174 5.375923 6.237755 3.210054 23 H 4.214989 4.893513 7.106168 7.780874 3.207914 11 12 13 14 15 11 C 0.000000 12 H 2.137884 0.000000 13 H 1.101256 2.496087 0.000000 14 C 2.425267 2.185696 3.438420 0.000000 15 C 2.818065 3.392786 3.919245 1.342046 0.000000 16 H 3.392786 2.462842 4.312171 1.100379 2.137884 17 H 3.919245 4.312171 5.020366 2.133718 1.101256 18 C 2.546211 3.994762 3.527043 2.486262 1.481181 19 H 3.293374 4.756606 4.195754 3.210054 2.122206 20 H 3.295105 4.754438 4.194861 3.207914 2.119617 21 C 1.481181 3.494210 2.190591 2.895791 2.546211 22 H 2.122206 4.133067 2.511004 3.682885 3.293374 23 H 2.119617 4.128203 2.501551 3.682583 3.295105 16 17 18 19 20 16 H 0.000000 17 H 2.496087 0.000000 18 C 3.494210 2.190591 0.000000 19 H 4.133067 2.511004 1.125973 0.000000 20 H 4.128203 2.501551 1.125538 1.801206 0.000000 21 C 3.994762 3.527043 1.522070 2.166449 2.169012 22 H 4.756606 4.195754 2.166449 2.250675 2.885787 23 H 4.754438 4.194861 2.169012 2.885787 2.258621 21 22 23 21 C 0.000000 22 H 1.125973 0.000000 23 H 1.125538 1.801206 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012457 -2.632499 1.138231 2 8 0 -0.232650 -3.435535 0.000000 3 6 0 -0.012457 -2.632499 -1.138231 4 6 0 0.366099 -1.260436 -0.674856 5 6 0 0.366099 -1.260436 0.674856 6 1 0 0.588253 -0.447703 -1.368165 7 1 0 0.588253 -0.447703 1.368165 8 8 0 -0.157622 -3.161093 -2.223562 9 8 0 -0.157622 -3.161093 2.223562 10 6 0 -1.296089 2.984858 -0.724049 11 6 0 -0.147963 2.867849 -1.409033 12 1 0 -2.267038 3.088133 -1.231421 13 1 0 -0.134096 2.874178 -2.510183 14 6 0 -1.296089 2.984858 0.724049 15 6 0 -0.147963 2.867849 1.409033 16 1 0 -2.267038 3.088133 1.231421 17 1 0 -0.134096 2.874178 2.510183 18 6 0 1.177217 2.734080 0.761035 19 1 0 1.652265 1.780442 1.125338 20 1 0 1.831353 3.572718 1.129311 21 6 0 1.177217 2.734080 -0.761035 22 1 0 1.652265 1.780442 -1.125338 23 1 0 1.831353 3.572718 -1.129311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595497 0.3434245 0.3029312 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.9670123795 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Lowest energy guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000451 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003405 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=4.56D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.945696618419E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051659 0.001096585 -0.002213925 2 8 -0.000098025 0.000123606 0.000000000 3 6 -0.000051659 0.001096585 0.002213925 4 6 0.000069547 0.000183495 0.001256335 5 6 0.000069547 0.000183495 -0.001256335 6 1 -0.000069370 -0.000653577 -0.000759846 7 1 -0.000069370 -0.000653577 0.000759846 8 8 0.000062596 -0.000688164 -0.001205262 9 8 0.000062596 -0.000688164 0.001205262 10 6 -0.000114436 -0.000059499 -0.000034905 11 6 -0.000334801 -0.000124209 -0.000217365 12 1 0.000034517 0.000011342 0.000031544 13 1 -0.000002572 -0.000047733 -0.000069585 14 6 -0.000114436 -0.000059499 0.000034905 15 6 -0.000334801 -0.000124209 0.000217365 16 1 0.000034517 0.000011342 -0.000031544 17 1 -0.000002572 -0.000047733 0.000069585 18 6 0.000598553 0.000198161 -0.000403857 19 1 -0.000144802 -0.000010222 0.000252021 20 1 0.000001438 0.000032017 -0.000168008 21 6 0.000598553 0.000198161 0.000403857 22 1 -0.000144802 -0.000010222 -0.000252021 23 1 0.000001438 0.000032017 0.000168008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213925 RMS 0.000578654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001387218 RMS 0.000284078 Search for a local minimum. Step number 29 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 25 26 29 ITU= 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00090 0.00558 0.00604 0.00608 Eigenvalues --- 0.00991 0.01115 0.01342 0.01468 0.01548 Eigenvalues --- 0.01615 0.01781 0.01890 0.02093 0.02108 Eigenvalues --- 0.02349 0.02525 0.03746 0.04151 0.04250 Eigenvalues --- 0.04855 0.04950 0.06477 0.06523 0.07742 Eigenvalues --- 0.07834 0.08548 0.10806 0.15973 0.15986 Eigenvalues --- 0.15999 0.16000 0.16039 0.18329 0.20951 Eigenvalues --- 0.22000 0.22576 0.24543 0.25000 0.25582 Eigenvalues --- 0.29879 0.30591 0.30950 0.31218 0.31938 Eigenvalues --- 0.32890 0.33397 0.33491 0.33512 0.33550 Eigenvalues --- 0.33762 0.33903 0.34464 0.34867 0.36722 Eigenvalues --- 0.41737 0.42925 0.45665 0.53579 0.62625 Eigenvalues --- 0.73358 0.96567 1.06329 RFO step: Lambda=-7.01109212D-05 EMin= 2.02336303D-04 Quartic linear search produced a step of -0.01953. Iteration 1 RMS(Cart)= 0.02340223 RMS(Int)= 0.00034999 Iteration 2 RMS(Cart)= 0.00057170 RMS(Int)= 0.00013182 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00013182 ClnCor: largest displacement from symmetrization is 1.00D-07 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66506 -0.00070 0.00001 -0.00167 -0.00158 2.66348 R2 2.82865 -0.00051 0.00001 -0.00108 -0.00110 2.82755 R3 2.29773 0.00139 0.00002 0.00205 0.00207 2.29980 R4 2.66506 -0.00070 0.00001 -0.00167 -0.00158 2.66348 R5 2.82865 -0.00051 0.00001 -0.00108 -0.00110 2.82755 R6 2.29773 0.00139 0.00002 0.00205 0.00207 2.29980 R7 2.55059 -0.00077 -0.00011 -0.00082 -0.00110 2.54949 R8 2.06194 -0.00007 -0.00001 -0.00074 -0.00080 2.06113 R9 2.06194 -0.00007 -0.00001 -0.00074 -0.00080 2.06113 R10 4.68854 0.00001 0.00012 0.03212 0.03224 4.72079 R11 4.68854 0.00001 0.00012 0.03212 0.03224 4.72079 R12 2.53610 0.00011 0.00000 -0.00018 -0.00017 2.53593 R13 2.07941 -0.00005 0.00000 -0.00022 -0.00022 2.07920 R14 2.73651 0.00006 0.00000 -0.00056 -0.00055 2.73596 R15 2.08107 0.00007 0.00000 0.00024 0.00024 2.08131 R16 2.79903 0.00052 0.00000 0.00205 0.00205 2.80107 R17 2.53610 0.00011 0.00000 -0.00018 -0.00017 2.53593 R18 2.07941 -0.00005 0.00000 -0.00022 -0.00022 2.07920 R19 2.08107 0.00007 0.00000 0.00024 0.00024 2.08131 R20 2.79903 0.00052 0.00000 0.00205 0.00205 2.80107 R21 2.12778 -0.00002 0.00000 -0.00037 -0.00034 2.12744 R22 2.12696 -0.00003 0.00001 -0.00077 -0.00076 2.12619 R23 2.87630 -0.00001 0.00001 -0.00101 -0.00095 2.87534 R24 2.12778 -0.00002 0.00000 -0.00037 -0.00034 2.12744 R25 2.12696 -0.00003 0.00001 -0.00077 -0.00076 2.12619 A1 1.88765 0.00038 -0.00001 0.00191 0.00183 1.88948 A2 2.04231 -0.00028 0.00001 -0.00046 -0.00041 2.04190 A3 2.35322 -0.00011 0.00000 -0.00145 -0.00142 2.35181 A4 1.87841 -0.00048 -0.00002 -0.00213 -0.00212 1.87629 A5 1.88765 0.00038 -0.00001 0.00191 0.00183 1.88948 A6 2.04231 -0.00028 0.00001 -0.00046 -0.00041 2.04190 A7 2.35322 -0.00011 0.00000 -0.00145 -0.00142 2.35181 A8 1.88553 -0.00015 0.00002 -0.00085 -0.00077 1.88477 A9 2.13832 -0.00052 -0.00004 -0.00697 -0.00660 2.13172 A10 2.25933 0.00066 0.00002 0.00780 0.00735 2.26668 A11 1.88553 -0.00015 0.00002 -0.00085 -0.00077 1.88477 A12 2.13832 -0.00052 -0.00004 -0.00697 -0.00660 2.13172 A13 2.25933 0.00066 0.00002 0.00780 0.00735 2.26668 A14 2.33789 -0.00073 0.00008 -0.01732 -0.01794 2.31995 A15 2.33789 -0.00073 0.00008 -0.01732 -0.01794 2.31995 A16 2.12671 0.00000 0.00000 0.00024 0.00023 2.12694 A17 2.10645 0.00003 0.00000 -0.00029 -0.00028 2.10617 A18 2.05002 -0.00003 0.00000 0.00004 0.00004 2.05006 A19 2.11838 -0.00002 0.00000 -0.00057 -0.00056 2.11782 A20 2.15314 0.00001 0.00000 0.00084 0.00082 2.15395 A21 2.01164 0.00001 0.00000 -0.00025 -0.00024 2.01139 A22 2.10645 0.00003 0.00000 -0.00029 -0.00028 2.10617 A23 2.05002 -0.00003 0.00000 0.00004 0.00004 2.05006 A24 2.12671 0.00000 0.00000 0.00024 0.00023 2.12694 A25 2.11838 -0.00002 0.00000 -0.00057 -0.00056 2.11782 A26 2.15314 0.00001 0.00000 0.00084 0.00082 2.15395 A27 2.01164 0.00001 0.00000 -0.00025 -0.00024 2.01139 A28 1.88852 -0.00020 0.00002 -0.00639 -0.00628 1.88224 A29 1.88549 0.00012 0.00000 0.00237 0.00234 1.88784 A30 2.02360 -0.00003 0.00000 -0.00055 -0.00055 2.02304 A31 1.85459 0.00003 0.00000 0.00173 0.00175 1.85634 A32 1.90027 0.00020 -0.00002 0.00429 0.00414 1.90441 A33 1.90413 -0.00012 0.00001 -0.00127 -0.00122 1.90291 A34 2.22855 -0.00013 0.00014 0.00109 0.00113 2.22968 A35 2.02360 -0.00003 0.00000 -0.00055 -0.00055 2.02304 A36 1.88852 -0.00020 0.00002 -0.00639 -0.00628 1.88224 A37 1.88549 0.00012 0.00000 0.00237 0.00234 1.88784 A38 1.90027 0.00020 -0.00002 0.00429 0.00414 1.90441 A39 1.90413 -0.00012 0.00001 -0.00127 -0.00122 1.90291 A40 1.85459 0.00003 0.00000 0.00172 0.00175 1.85634 A41 2.22855 -0.00013 0.00014 0.00109 0.00113 2.22968 D1 -0.00158 0.00003 -0.00001 0.00061 0.00060 -0.00098 D2 3.14139 -0.00001 -0.00001 -0.00037 -0.00038 3.14101 D3 0.00098 -0.00002 0.00000 -0.00038 -0.00037 0.00061 D4 3.14040 -0.00006 0.00000 -0.00413 -0.00413 3.13627 D5 3.14084 0.00003 0.00000 0.00086 0.00087 -3.14148 D6 -0.00293 -0.00001 0.00000 -0.00289 -0.00289 -0.00582 D7 0.00158 -0.00003 0.00001 -0.00061 -0.00060 0.00098 D8 -3.14139 0.00001 0.00001 0.00037 0.00038 -3.14101 D9 -0.00098 0.00002 0.00000 0.00038 0.00037 -0.00061 D10 -3.14040 0.00006 0.00000 0.00413 0.00413 -3.13627 D11 -3.14084 -0.00003 0.00000 -0.00086 -0.00087 3.14148 D12 0.00293 0.00001 0.00000 0.00289 0.00289 0.00582 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13921 0.00005 0.00001 0.00412 0.00417 -3.13504 D15 3.13921 -0.00005 -0.00001 -0.00412 -0.00417 3.13504 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.89604 0.00006 -0.00084 0.06271 0.06191 -2.83413 D18 0.24824 0.00011 -0.00084 0.06734 0.06658 0.31482 D19 2.89604 -0.00006 0.00084 -0.06271 -0.06191 2.83413 D20 -0.24824 -0.00011 0.00084 -0.06734 -0.06658 -0.31482 D21 -1.42117 0.00022 0.00065 -0.04476 -0.04379 -1.46496 D22 1.42117 -0.00022 -0.00065 0.04476 0.04379 1.46496 D23 0.00359 0.00000 0.00000 0.00327 0.00326 0.00685 D24 3.13596 0.00002 -0.00001 0.00654 0.00653 -3.14070 D25 -3.13340 0.00002 0.00000 0.00482 0.00478 -3.12862 D26 -0.00103 0.00005 -0.00001 0.00809 0.00805 0.00702 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13719 -0.00002 0.00000 -0.00148 -0.00146 3.13573 D29 -3.13719 0.00002 0.00000 0.00148 0.00146 -3.13573 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00099 -0.00005 0.00001 -0.00774 -0.00770 -0.00671 D32 2.14075 0.00004 0.00000 -0.00752 -0.00759 2.13316 D33 -2.14147 0.00004 0.00001 -0.00755 -0.00754 -2.14901 D34 3.13387 -0.00002 0.00000 -0.00465 -0.00462 3.12926 D35 -1.00955 0.00006 0.00000 -0.00443 -0.00451 -1.01406 D36 0.99142 0.00007 0.00000 -0.00446 -0.00447 0.98695 D37 3.13340 -0.00002 0.00000 -0.00482 -0.00478 3.12862 D38 0.00103 -0.00005 0.00001 -0.00809 -0.00805 -0.00702 D39 -0.00359 0.00000 0.00000 -0.00327 -0.00326 -0.00685 D40 -3.13596 -0.00002 0.00001 -0.00654 -0.00653 3.14070 D41 -2.14075 -0.00004 0.00000 0.00752 0.00759 -2.13316 D42 2.14147 -0.00004 -0.00001 0.00755 0.00754 2.14901 D43 -0.00099 0.00005 -0.00001 0.00774 0.00770 0.00671 D44 1.00955 -0.00006 0.00000 0.00443 0.00451 1.01406 D45 -0.99142 -0.00007 0.00000 0.00446 0.00447 -0.98695 D46 -3.13387 0.00002 0.00000 0.00465 0.00462 -3.12926 D47 0.77631 0.00000 0.00005 0.00179 0.00184 0.77815 D48 2.79751 0.00007 0.00005 0.00231 0.00241 2.79992 D49 -1.43695 0.00004 0.00005 0.00392 0.00402 -1.43293 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13356 0.00013 -0.00001 0.00544 0.00542 -2.12814 D52 2.13262 0.00004 0.00000 0.00173 0.00173 2.13435 D53 2.13356 -0.00013 0.00001 -0.00544 -0.00542 2.12814 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01701 -0.00009 0.00001 -0.00371 -0.00369 -2.02069 D56 -2.13262 -0.00004 0.00000 -0.00173 -0.00173 -2.13435 D57 2.01701 0.00009 -0.00001 0.00371 0.00369 2.02069 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.77631 0.00000 -0.00005 -0.00179 -0.00184 -0.77815 D60 1.43695 -0.00004 -0.00005 -0.00392 -0.00402 1.43293 D61 -2.79751 -0.00007 -0.00005 -0.00231 -0.00241 -2.79992 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.095324 0.001800 NO RMS Displacement 0.023536 0.001200 NO Predicted change in Energy=-3.577144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009768 -0.866915 0.000030 2 8 0 0.116300 -1.690714 -1.136641 3 6 0 -0.009768 -0.866915 -2.273312 4 6 0 -0.223669 0.540047 -1.811206 5 6 0 -0.223669 0.540047 -0.462076 6 1 0 -0.354905 1.366801 -2.510414 7 1 0 -0.354905 1.366801 0.237132 8 8 0 0.072496 -1.408655 -3.359977 9 8 0 0.072496 -1.408655 1.086695 10 6 0 -3.353572 3.876373 -1.860545 11 6 0 -2.245163 4.198208 -2.545157 12 1 0 -4.292732 3.609640 -2.367904 13 1 0 -2.236201 4.213521 -3.646396 14 6 0 -3.353572 3.876373 -0.412737 15 6 0 -2.245163 4.198208 0.271875 16 1 0 -4.292732 3.609640 0.094622 17 1 0 -2.236201 4.213521 1.373114 18 6 0 -0.962402 4.561629 -0.375858 19 1 0 -0.174995 3.846437 -0.007211 20 1 0 -0.660820 5.581630 -0.009017 21 6 0 -0.962402 4.561629 -1.897424 22 1 0 -0.174995 3.846437 -2.266071 23 1 0 -0.660820 5.581630 -2.264265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409454 0.000000 3 C 2.273342 1.409454 0.000000 4 C 2.303448 2.355189 1.496275 0.000000 5 C 1.496275 2.355189 2.303448 1.349130 0.000000 6 H 3.378008 3.384921 2.272625 1.090705 2.212789 7 H 2.272625 3.384921 3.378008 2.212789 1.090705 8 O 3.404393 2.241584 1.217000 2.506759 3.504708 9 O 1.217000 2.241584 3.404393 3.504708 2.506759 10 C 6.094386 6.599736 5.818091 4.574909 4.783626 11 C 6.093475 6.499218 5.543136 4.243497 4.669883 12 H 6.632528 7.003522 6.196149 5.127337 5.441677 13 H 6.638091 6.833237 5.714297 4.573031 5.261615 14 C 5.818091 6.599736 6.094386 4.783626 4.574909 15 C 5.543136 6.499218 6.093475 4.669883 4.243497 16 H 6.196149 7.003522 6.632528 5.441677 5.127337 17 H 5.714297 6.833237 6.638091 5.261615 4.573031 18 C 5.524300 6.390163 5.828973 4.333482 4.089777 19 H 4.716253 5.658667 5.232418 3.766826 3.337887 20 H 6.481333 7.400165 6.865467 5.371829 5.080740 21 C 5.828973 6.390163 5.524300 4.089777 4.333482 22 H 5.232418 5.658667 4.716253 3.337887 3.766826 23 H 6.865467 7.400165 6.481333 5.080740 5.371829 6 7 8 9 10 6 H 0.000000 7 H 2.747546 0.000000 8 O 2.933869 4.563443 0.000000 9 O 4.563443 2.933869 4.446671 0.000000 10 C 3.963872 4.437364 6.474392 6.953825 0.000000 11 C 3.404578 4.396711 6.121469 7.070983 1.341954 12 H 4.533995 5.227142 6.724782 7.494848 1.100264 13 H 3.596323 5.169611 6.084486 7.703316 2.133413 14 C 4.437364 3.963872 6.953825 6.474392 1.447808 15 C 4.396711 3.404578 7.070983 6.121469 2.424739 16 H 5.227142 4.533995 7.494848 6.724782 2.185371 17 H 5.169611 3.596323 7.703316 6.084486 3.437839 18 C 3.890026 3.309340 6.754277 6.233327 2.896820 19 H 3.528028 2.498132 6.238452 5.373442 3.679550 20 H 4.910738 4.233078 7.786576 7.113538 3.686050 21 C 3.309340 3.890026 6.233327 6.754277 2.487695 22 H 2.498132 3.528028 5.373442 6.238452 3.204481 23 H 4.233078 4.910738 7.113538 7.786576 3.212756 11 12 13 14 15 11 C 0.000000 12 H 2.137842 0.000000 13 H 1.101382 2.495703 0.000000 14 C 2.424739 2.185371 3.437839 0.000000 15 C 2.817032 3.392253 3.918311 1.341954 0.000000 16 H 3.392253 2.462526 4.311520 1.100264 2.137842 17 H 3.918311 4.311520 5.019510 2.133413 1.101382 18 C 2.546254 3.995701 3.527062 2.487695 1.482265 19 H 3.294011 4.752336 4.198450 3.204481 2.118308 20 H 3.294845 4.758558 4.193337 3.212756 2.122004 21 C 1.482265 3.495530 2.191494 2.896820 2.546254 22 H 2.118308 4.125797 2.507712 3.679550 3.294011 23 H 2.122004 4.134038 2.502765 3.686050 3.294845 16 17 18 19 20 16 H 0.000000 17 H 2.495703 0.000000 18 C 3.495530 2.191494 0.000000 19 H 4.125797 2.507712 1.125792 0.000000 20 H 4.134038 2.502765 1.125134 1.801922 0.000000 21 C 3.995701 3.527062 1.521566 2.168966 2.167357 22 H 4.752336 4.198450 2.168966 2.258859 2.888116 23 H 4.758558 4.193337 2.167357 2.888116 2.255249 21 22 23 21 C 0.000000 22 H 1.125792 0.000000 23 H 1.125134 1.801922 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015389 -2.646770 1.136671 2 8 0 -0.214495 -3.456026 0.000000 3 6 0 -0.015389 -2.646770 -1.136671 4 6 0 0.325964 -1.265186 -0.674565 5 6 0 0.325964 -1.265186 0.674565 6 1 0 0.521428 -0.451221 -1.373773 7 1 0 0.521428 -0.451221 1.373773 8 8 0 -0.146914 -3.178701 -2.223336 9 8 0 -0.146914 -3.178701 2.223336 10 6 0 -1.287225 3.015583 -0.723904 11 6 0 -0.140079 2.888293 -1.408516 12 1 0 -2.256925 3.128941 -1.231263 13 1 0 -0.125935 2.899004 -2.509755 14 6 0 -1.287225 3.015583 0.723904 15 6 0 -0.140079 2.888293 1.408516 16 1 0 -2.256925 3.128941 1.231263 17 1 0 -0.125935 2.899004 2.509755 18 6 0 1.184051 2.732630 0.760783 19 1 0 1.637445 1.770371 1.129430 20 1 0 1.853344 3.559311 1.127624 21 6 0 1.184051 2.732630 -0.760783 22 1 0 1.637445 1.770371 -1.129430 23 1 0 1.853344 3.559311 -1.127624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2640627 0.3401390 0.3001661 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.5713988659 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000951 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=8.05D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946032402908E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157158 -0.000460873 0.000909609 2 8 0.000000273 -0.000175492 0.000000000 3 6 0.000157158 -0.000460873 -0.000909609 4 6 -0.000186562 0.000310296 0.000586196 5 6 -0.000186562 0.000310296 -0.000586196 6 1 0.000023384 0.000011907 -0.000470198 7 1 0.000023384 0.000011907 0.000470198 8 8 -0.000029680 0.000241628 0.000625453 9 8 -0.000029680 0.000241628 -0.000625453 10 6 -0.000027054 -0.000006712 -0.000160650 11 6 0.000198382 0.000124769 -0.000187453 12 1 -0.000044756 0.000069821 -0.000027557 13 1 0.000065472 -0.000051939 0.000022567 14 6 -0.000027054 -0.000006712 0.000160650 15 6 0.000198382 0.000124769 0.000187453 16 1 -0.000044756 0.000069821 0.000027557 17 1 0.000065472 -0.000051939 -0.000022567 18 6 -0.000438389 -0.000321167 0.000149805 19 1 0.000300191 0.000078110 -0.000135546 20 1 -0.000018283 0.000091906 0.000072593 21 6 -0.000438389 -0.000321167 -0.000149805 22 1 0.000300191 0.000078110 0.000135546 23 1 -0.000018283 0.000091906 -0.000072593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909609 RMS 0.000285141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668035 RMS 0.000133140 Search for a local minimum. Step number 30 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 25 27 28 26 29 30 DE= -3.36D-05 DEPred=-3.58D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.8579D-01 4.6914D-01 Trust test= 9.39D-01 RLast= 1.56D-01 DXMaxT set to 2.86D-01 ITU= 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00037 0.00100 0.00558 0.00624 0.00750 Eigenvalues --- 0.00991 0.01121 0.01345 0.01468 0.01508 Eigenvalues --- 0.01616 0.01839 0.01894 0.02094 0.02108 Eigenvalues --- 0.02385 0.02539 0.03686 0.03727 0.04138 Eigenvalues --- 0.04916 0.04992 0.06480 0.06626 0.07433 Eigenvalues --- 0.07753 0.08827 0.10769 0.15983 0.15995 Eigenvalues --- 0.16000 0.16000 0.16046 0.18308 0.21031 Eigenvalues --- 0.22000 0.22579 0.24603 0.25000 0.25773 Eigenvalues --- 0.29933 0.30649 0.30950 0.31214 0.32889 Eigenvalues --- 0.33113 0.33392 0.33491 0.33516 0.33550 Eigenvalues --- 0.33784 0.33930 0.34459 0.34781 0.36996 Eigenvalues --- 0.42048 0.42921 0.50235 0.53577 0.65067 Eigenvalues --- 0.79129 0.96567 1.10120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 RFO step: Lambda=-5.68009765D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98310 0.01690 Iteration 1 RMS(Cart)= 0.03153321 RMS(Int)= 0.00079098 Iteration 2 RMS(Cart)= 0.00125139 RMS(Int)= 0.00029087 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00029087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029087 ClnCor: largest displacement from symmetrization is 1.41D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66348 0.00012 0.00003 0.00009 0.00027 2.66375 R2 2.82755 0.00037 0.00002 0.00163 0.00158 2.82913 R3 2.29980 -0.00067 -0.00003 -0.00071 -0.00074 2.29906 R4 2.66348 0.00012 0.00003 0.00009 0.00027 2.66375 R5 2.82755 0.00037 0.00002 0.00163 0.00158 2.82913 R6 2.29980 -0.00067 -0.00003 -0.00071 -0.00074 2.29906 R7 2.54949 -0.00003 0.00002 0.00062 0.00031 2.54979 R8 2.06113 0.00022 0.00001 0.00147 0.00140 2.06253 R9 2.06113 0.00022 0.00001 0.00147 0.00140 2.06253 R10 4.72079 0.00000 -0.00054 -0.00401 -0.00454 4.71624 R11 4.72079 0.00000 -0.00054 -0.00401 -0.00454 4.71624 R12 2.53593 0.00012 0.00000 0.00025 0.00027 2.53619 R13 2.07920 0.00003 0.00000 0.00010 0.00011 2.07931 R14 2.73596 0.00035 0.00001 0.00083 0.00086 2.73682 R15 2.08131 -0.00002 0.00000 -0.00017 -0.00017 2.08114 R16 2.80107 -0.00020 -0.00003 -0.00194 -0.00199 2.79909 R17 2.53593 0.00012 0.00000 0.00025 0.00027 2.53619 R18 2.07920 0.00003 0.00000 0.00010 0.00011 2.07931 R19 2.08131 -0.00002 0.00000 -0.00017 -0.00017 2.08114 R20 2.80107 -0.00020 -0.00003 -0.00194 -0.00199 2.79909 R21 2.12744 0.00012 0.00001 -0.00038 -0.00033 2.12711 R22 2.12619 0.00010 0.00001 0.00127 0.00128 2.12747 R23 2.87534 0.00021 0.00002 -0.00085 -0.00072 2.87463 R24 2.12744 0.00012 0.00001 -0.00038 -0.00033 2.12711 R25 2.12619 0.00010 0.00001 0.00127 0.00128 2.12747 A1 1.88948 0.00000 -0.00003 0.00037 0.00017 1.88965 A2 2.04190 -0.00007 0.00001 -0.00062 -0.00053 2.04137 A3 2.35181 0.00008 0.00002 0.00025 0.00035 2.35216 A4 1.87629 0.00001 0.00004 -0.00012 -0.00002 1.87627 A5 1.88948 0.00000 -0.00003 0.00037 0.00017 1.88965 A6 2.04190 -0.00007 0.00001 -0.00062 -0.00053 2.04137 A7 2.35181 0.00008 0.00002 0.00025 0.00035 2.35216 A8 1.88477 0.00000 0.00001 -0.00031 -0.00016 1.88460 A9 2.13172 -0.00018 0.00011 -0.00556 -0.00454 2.12718 A10 2.26668 0.00018 -0.00012 0.00589 0.00472 2.27139 A11 1.88477 0.00000 0.00001 -0.00031 -0.00016 1.88460 A12 2.13172 -0.00018 0.00011 -0.00556 -0.00454 2.12718 A13 2.26668 0.00018 -0.00012 0.00589 0.00472 2.27139 A14 2.31995 -0.00026 0.00030 -0.02676 -0.02804 2.29191 A15 2.31995 -0.00026 0.00030 -0.02676 -0.02804 2.29191 A16 2.12694 -0.00002 0.00000 -0.00034 -0.00035 2.12659 A17 2.10617 0.00002 0.00000 0.00021 0.00023 2.10640 A18 2.05006 0.00000 0.00000 0.00012 0.00011 2.05017 A19 2.11782 0.00011 0.00001 0.00047 0.00048 2.11831 A20 2.15395 -0.00012 -0.00001 -0.00111 -0.00114 2.15282 A21 2.01139 0.00001 0.00000 0.00063 0.00063 2.01203 A22 2.10617 0.00002 0.00000 0.00021 0.00023 2.10640 A23 2.05006 0.00000 0.00000 0.00012 0.00011 2.05017 A24 2.12694 -0.00002 0.00000 -0.00034 -0.00035 2.12659 A25 2.11782 0.00011 0.00001 0.00047 0.00048 2.11831 A26 2.15395 -0.00012 -0.00001 -0.00111 -0.00114 2.15282 A27 2.01139 0.00001 0.00000 0.00063 0.00063 2.01203 A28 1.88224 0.00009 0.00011 0.00391 0.00422 1.88646 A29 1.88784 -0.00010 -0.00004 -0.00057 -0.00067 1.88716 A30 2.02304 0.00010 0.00001 0.00090 0.00091 2.02396 A31 1.85634 -0.00005 -0.00003 -0.00302 -0.00297 1.85338 A32 1.90441 -0.00005 -0.00007 -0.00209 -0.00249 1.90192 A33 1.90291 -0.00001 0.00002 0.00053 0.00066 1.90357 A34 2.22968 0.00004 -0.00002 -0.01622 -0.01653 2.21315 A35 2.02304 0.00010 0.00001 0.00090 0.00091 2.02396 A36 1.88224 0.00009 0.00011 0.00391 0.00422 1.88646 A37 1.88784 -0.00010 -0.00004 -0.00057 -0.00067 1.88716 A38 1.90441 -0.00005 -0.00007 -0.00209 -0.00249 1.90192 A39 1.90291 -0.00001 0.00002 0.00053 0.00066 1.90357 A40 1.85634 -0.00005 -0.00003 -0.00302 -0.00297 1.85338 A41 2.22968 0.00004 -0.00002 -0.01622 -0.01653 2.21315 D1 -0.00098 0.00003 -0.00001 -0.00220 -0.00222 -0.00320 D2 3.14101 0.00003 0.00001 -0.00006 -0.00006 3.14095 D3 0.00061 -0.00002 0.00001 0.00137 0.00138 0.00199 D4 3.13627 0.00005 0.00007 0.00394 0.00399 3.14026 D5 -3.14148 -0.00003 -0.00001 -0.00132 -0.00133 3.14037 D6 -0.00582 0.00004 0.00005 0.00125 0.00128 -0.00454 D7 0.00098 -0.00003 0.00001 0.00220 0.00222 0.00320 D8 -3.14101 -0.00003 -0.00001 0.00006 0.00006 -3.14095 D9 -0.00061 0.00002 -0.00001 -0.00137 -0.00138 -0.00199 D10 -3.13627 -0.00005 -0.00007 -0.00394 -0.00399 -3.14026 D11 3.14148 0.00003 0.00001 0.00132 0.00133 -3.14037 D12 0.00582 -0.00004 -0.00005 -0.00125 -0.00128 0.00454 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13504 -0.00007 -0.00007 -0.00278 -0.00286 -3.13790 D15 3.13504 0.00007 0.00007 0.00278 0.00286 3.13790 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.83413 0.00004 -0.00105 0.09980 0.09877 -2.73536 D18 0.31482 -0.00005 -0.00112 0.09665 0.09555 0.41036 D19 2.83413 -0.00004 0.00105 -0.09980 -0.09877 2.73536 D20 -0.31482 0.00005 0.00112 -0.09665 -0.09555 -0.41036 D21 -1.46496 -0.00006 0.00074 -0.08001 -0.07870 -1.54366 D22 1.46496 0.00006 -0.00074 0.08001 0.07870 1.54366 D23 0.00685 -0.00003 -0.00006 0.00042 0.00034 0.00719 D24 -3.14070 -0.00007 -0.00011 -0.00260 -0.00274 3.13974 D25 -3.12862 0.00000 -0.00008 0.00188 0.00171 -3.12690 D26 0.00702 -0.00004 -0.00014 -0.00115 -0.00137 0.00565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13573 -0.00003 0.00002 -0.00140 -0.00131 3.13442 D29 -3.13573 0.00003 -0.00002 0.00140 0.00131 -3.13442 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00671 0.00004 0.00013 0.00109 0.00131 -0.00540 D32 2.13316 0.00011 0.00013 0.00204 0.00199 2.13515 D33 -2.14901 0.00005 0.00013 0.00022 0.00033 -2.14869 D34 3.12926 0.00000 0.00008 -0.00176 -0.00160 3.12765 D35 -1.01406 0.00007 0.00008 -0.00082 -0.00092 -1.01498 D36 0.98695 0.00002 0.00008 -0.00264 -0.00258 0.98437 D37 3.12862 0.00000 0.00008 -0.00188 -0.00171 3.12690 D38 -0.00702 0.00004 0.00014 0.00115 0.00137 -0.00565 D39 -0.00685 0.00003 0.00006 -0.00042 -0.00034 -0.00719 D40 3.14070 0.00007 0.00011 0.00260 0.00274 -3.13974 D41 -2.13316 -0.00011 -0.00013 -0.00204 -0.00199 -2.13515 D42 2.14901 -0.00005 -0.00013 -0.00022 -0.00033 2.14869 D43 0.00671 -0.00004 -0.00013 -0.00109 -0.00131 0.00540 D44 1.01406 -0.00007 -0.00008 0.00082 0.00092 1.01498 D45 -0.98695 -0.00002 -0.00008 0.00264 0.00258 -0.98437 D46 -3.12926 0.00000 -0.00008 0.00176 0.00160 -3.12765 D47 0.77815 0.00002 -0.00003 -0.01128 -0.01121 0.76694 D48 2.79992 -0.00008 -0.00004 -0.01156 -0.01145 2.78847 D49 -1.43293 -0.00014 -0.00007 -0.01366 -0.01354 -1.44647 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.12814 -0.00015 -0.00009 -0.00416 -0.00425 -2.13239 D52 2.13435 -0.00006 -0.00003 0.00031 0.00029 2.13464 D53 2.12814 0.00015 0.00009 0.00416 0.00425 2.13239 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02069 0.00009 0.00006 0.00446 0.00454 -2.01616 D56 -2.13435 0.00006 0.00003 -0.00031 -0.00029 -2.13464 D57 2.02069 -0.00009 -0.00006 -0.00446 -0.00454 2.01616 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.77815 -0.00002 0.00003 0.01128 0.01121 -0.76694 D60 1.43293 0.00014 0.00007 0.01366 0.01354 1.44647 D61 -2.79992 0.00008 0.00004 0.01156 0.01145 -2.78847 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.148726 0.001800 NO RMS Displacement 0.032209 0.001200 NO Predicted change in Energy=-2.035940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016544 -0.862891 0.000137 2 8 0 0.184174 -1.679348 -1.136641 3 6 0 0.016544 -0.862891 -2.273419 4 6 0 -0.265395 0.532922 -1.811287 5 6 0 -0.265395 0.532922 -0.461995 6 1 0 -0.433607 1.350153 -2.514913 7 1 0 -0.433607 1.350153 0.241631 8 8 0 0.126144 -1.400162 -3.359450 9 8 0 0.126144 -1.400162 1.086168 10 6 0 -3.358711 3.898748 -1.860772 11 6 0 -2.245050 4.201765 -2.545724 12 1 0 -4.302575 3.649192 -2.368265 13 1 0 -2.235973 4.218548 -3.646851 14 6 0 -3.358711 3.898748 -0.412510 15 6 0 -2.245050 4.201765 0.272442 16 1 0 -4.302575 3.649192 0.094983 17 1 0 -2.235973 4.218548 1.373569 18 6 0 -0.958239 4.544653 -0.376047 19 1 0 -0.178498 3.820012 -0.010108 20 1 0 -0.640308 5.560093 -0.008282 21 6 0 -0.958239 4.544653 -1.897235 22 1 0 -0.178498 3.820012 -2.263174 23 1 0 -0.640308 5.560093 -2.265000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409598 0.000000 3 C 2.273556 1.409598 0.000000 4 C 2.304136 2.356141 1.497113 0.000000 5 C 1.497113 2.356141 2.304136 1.349293 0.000000 6 H 3.380188 3.385139 2.271237 1.091444 2.215995 7 H 2.271237 3.385139 3.380188 2.215995 1.091444 8 O 3.404041 2.241025 1.216608 2.507374 3.505048 9 O 1.216608 2.241025 3.404041 3.505048 2.507374 10 C 6.126054 6.647673 5.851139 4.571634 4.780582 11 C 6.103029 6.517219 5.553350 4.233066 4.660620 12 H 6.680046 7.073978 6.246814 5.130320 5.444615 13 H 6.647960 6.851529 5.725484 4.564681 5.254553 14 C 5.851139 6.647673 6.126054 4.780582 4.571634 15 C 5.553350 6.517219 6.103029 4.660620 4.233066 16 H 6.246814 7.073978 6.680046 5.444615 5.130320 17 H 5.725484 6.851529 6.647960 5.254553 4.564681 18 C 5.507562 6.373523 5.813067 4.316704 4.072027 19 H 4.686974 5.625262 5.204824 3.749235 3.319144 20 H 6.456488 7.373091 6.842296 5.353862 5.061508 21 C 5.813067 6.373523 5.507562 4.072027 4.316704 22 H 5.204824 5.625262 4.686974 3.319144 3.749235 23 H 6.842296 7.373091 6.456488 5.061508 5.353862 6 7 8 9 10 6 H 0.000000 7 H 2.756544 0.000000 8 O 2.931006 4.565669 0.000000 9 O 4.565669 2.931006 4.445618 0.000000 10 C 3.934396 4.412672 6.516801 6.993363 0.000000 11 C 3.378457 4.379768 6.137288 7.084828 1.342095 12 H 4.502888 5.202504 6.789108 7.552658 1.100321 13 H 3.571764 5.157180 6.101811 7.716927 2.133750 14 C 4.412672 3.934396 6.993363 6.516801 1.448263 15 C 4.379768 3.378457 7.084828 6.137288 2.425420 16 H 5.202504 4.502888 7.552658 6.789108 2.185895 17 H 5.157180 3.571764 7.716927 6.101811 3.438572 18 C 3.880053 3.295693 6.739243 6.217297 2.895491 19 H 3.526944 2.495728 6.209760 5.342738 3.680342 20 H 4.904031 4.222414 7.762920 7.087342 3.685309 21 C 3.295693 3.880053 6.217297 6.739243 2.486119 22 H 2.495728 3.526944 5.342738 6.209760 3.206538 23 H 4.222414 4.904031 7.087342 7.762920 3.211414 11 12 13 14 15 11 C 0.000000 12 H 2.137812 0.000000 13 H 1.101292 2.495956 0.000000 14 C 2.425420 2.185895 3.438572 0.000000 15 C 2.818166 3.392945 3.919339 1.342095 0.000000 16 H 3.392945 2.463247 4.312346 1.100321 2.137812 17 H 3.919339 4.312346 5.020420 2.133750 1.101292 18 C 2.545771 3.994417 3.526628 2.486119 1.481214 19 H 3.293284 4.753746 4.197372 3.206538 2.120427 20 H 3.295279 4.757443 4.193456 3.211414 2.121098 21 C 1.481214 3.494039 2.190914 2.895491 2.545771 22 H 2.120427 4.128951 2.511294 3.680342 3.293284 23 H 2.121098 4.132119 2.501079 3.685309 3.295279 16 17 18 19 20 16 H 0.000000 17 H 2.495956 0.000000 18 C 3.494039 2.190914 0.000000 19 H 4.128951 2.511294 1.125616 0.000000 20 H 4.132119 2.501079 1.125811 1.800320 0.000000 21 C 3.994417 3.526628 1.521187 2.166644 2.168027 22 H 4.753746 4.197372 2.166644 2.253066 2.885427 23 H 4.757443 4.193456 2.168027 2.885427 2.256718 21 22 23 21 C 0.000000 22 H 1.125616 0.000000 23 H 1.125811 1.800320 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022241 -2.651230 1.136778 2 8 0 -0.186682 -3.468336 0.000000 3 6 0 -0.022241 -2.651230 -1.136778 4 6 0 0.263158 -1.256121 -0.674646 5 6 0 0.263158 -1.256121 0.674646 6 1 0 0.427365 -0.438076 -1.378272 7 1 0 0.427365 -0.438076 1.378272 8 8 0 -0.131105 -3.188652 -2.222809 9 8 0 -0.131105 -3.188652 2.222809 10 6 0 -1.270548 3.050285 -0.724131 11 6 0 -0.126968 2.894451 -1.409083 12 1 0 -2.236935 3.189045 -1.231624 13 1 0 -0.112058 2.906358 -2.510210 14 6 0 -1.270548 3.050285 0.724131 15 6 0 -0.126968 2.894451 1.409083 16 1 0 -2.236935 3.189045 1.231624 17 1 0 -0.112058 2.906358 2.510210 18 6 0 1.191587 2.707720 0.760594 19 1 0 1.626525 1.736160 1.126533 20 1 0 1.880739 3.518441 1.128359 21 6 0 1.191587 2.707720 -0.760594 22 1 0 1.626525 1.736160 -1.126533 23 1 0 1.880739 3.518441 -1.128359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2707825 0.3392362 0.2990900 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.5798737801 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001703 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=9.01D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946252231699E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272094 0.000124017 -0.000277881 2 8 -0.000249473 0.000151279 0.000000000 3 6 0.000272094 0.000124017 0.000277881 4 6 -0.000098742 -0.000024601 0.000463780 5 6 -0.000098742 -0.000024601 -0.000463780 6 1 -0.000014522 -0.000136074 0.000211248 7 1 -0.000014522 -0.000136074 -0.000211248 8 8 -0.000066453 -0.000024891 -0.000158496 9 8 -0.000066453 -0.000024891 0.000158496 10 6 -0.000079510 0.000001024 0.000085375 11 6 -0.000438945 -0.000056954 -0.000145699 12 1 -0.000006620 0.000027068 0.000042814 13 1 0.000048347 -0.000138773 -0.000034210 14 6 -0.000079510 0.000001024 -0.000085375 15 6 -0.000438945 -0.000056954 0.000145699 16 1 -0.000006620 0.000027068 -0.000042814 17 1 0.000048347 -0.000138773 0.000034210 18 6 0.000564019 0.000442423 0.000221723 19 1 0.000127286 -0.000217280 0.000174547 20 1 -0.000182218 -0.000071599 -0.000132389 21 6 0.000564019 0.000442423 -0.000221723 22 1 0.000127286 -0.000217280 -0.000174547 23 1 -0.000182218 -0.000071599 0.000132389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564019 RMS 0.000208308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605777 RMS 0.000117502 Search for a local minimum. Step number 31 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 26 29 30 31 DE= -2.20D-05 DEPred=-2.04D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 4.8065D-01 6.9446D-01 Trust test= 1.08D+00 RLast= 2.31D-01 DXMaxT set to 4.81D-01 ITU= 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00018 0.00103 0.00554 0.00668 0.00788 Eigenvalues --- 0.00991 0.01124 0.01346 0.01463 0.01545 Eigenvalues --- 0.01615 0.01869 0.01904 0.02094 0.02108 Eigenvalues --- 0.02391 0.02553 0.03706 0.04115 0.04717 Eigenvalues --- 0.04884 0.05103 0.06416 0.06459 0.07597 Eigenvalues --- 0.07753 0.08767 0.10731 0.15975 0.15992 Eigenvalues --- 0.15999 0.16000 0.16065 0.18298 0.21163 Eigenvalues --- 0.22000 0.22581 0.24619 0.25000 0.26121 Eigenvalues --- 0.29980 0.30819 0.30950 0.31215 0.32891 Eigenvalues --- 0.33220 0.33491 0.33514 0.33550 0.33662 Eigenvalues --- 0.33951 0.33971 0.34458 0.35690 0.38532 Eigenvalues --- 0.42048 0.42921 0.49984 0.53578 0.65589 Eigenvalues --- 0.80036 0.96567 1.11104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 RFO step: Lambda=-3.36594194D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17894 0.14087 -0.31981 Iteration 1 RMS(Cart)= 0.03527982 RMS(Int)= 0.00121429 Iteration 2 RMS(Cart)= 0.00171054 RMS(Int)= 0.00068361 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00068361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068361 ClnCor: largest displacement from symmetrization is 4.34D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66375 -0.00015 -0.00046 0.00016 0.00008 2.66384 R2 2.82913 -0.00015 -0.00007 -0.00018 -0.00039 2.82874 R3 2.29906 0.00015 0.00053 -0.00034 0.00019 2.29925 R4 2.66375 -0.00015 -0.00046 0.00016 0.00008 2.66384 R5 2.82913 -0.00015 -0.00007 -0.00018 -0.00039 2.82874 R6 2.29906 0.00015 0.00053 -0.00034 0.00019 2.29925 R7 2.54979 -0.00061 -0.00030 0.00046 -0.00069 2.54911 R8 2.06253 -0.00020 -0.00001 0.00003 -0.00022 2.06231 R9 2.06253 -0.00020 -0.00001 0.00003 -0.00022 2.06231 R10 4.71624 -0.00002 0.00950 -0.02874 -0.01920 4.69704 R11 4.71624 -0.00002 0.00950 -0.02874 -0.01920 4.69704 R12 2.53619 0.00009 -0.00001 0.00001 0.00002 2.53621 R13 2.07931 -0.00002 -0.00005 -0.00003 -0.00008 2.07923 R14 2.73682 -0.00009 -0.00002 -0.00016 -0.00014 2.73668 R15 2.08114 0.00003 0.00005 0.00000 0.00005 2.08119 R16 2.79909 0.00051 0.00030 0.00048 0.00076 2.79985 R17 2.53619 0.00009 -0.00001 0.00001 0.00002 2.53621 R18 2.07931 -0.00002 -0.00005 -0.00003 -0.00008 2.07923 R19 2.08114 0.00003 0.00005 0.00000 0.00005 2.08119 R20 2.79909 0.00051 0.00030 0.00048 0.00076 2.79985 R21 2.12711 0.00023 -0.00017 0.00030 0.00026 2.12736 R22 2.12747 -0.00016 -0.00002 -0.00003 -0.00004 2.12743 R23 2.87463 0.00033 -0.00043 0.00064 0.00055 2.87518 R24 2.12711 0.00023 -0.00017 0.00030 0.00026 2.12736 R25 2.12747 -0.00016 -0.00002 -0.00003 -0.00004 2.12743 A1 1.88965 -0.00003 0.00062 -0.00036 -0.00015 1.88950 A2 2.04137 0.00008 -0.00023 0.00014 0.00012 2.04149 A3 2.35216 -0.00006 -0.00039 0.00022 0.00003 2.35220 A4 1.87627 -0.00007 -0.00068 0.00048 -0.00006 1.87621 A5 1.88965 -0.00003 0.00062 -0.00036 -0.00015 1.88950 A6 2.04137 0.00008 -0.00023 0.00014 0.00012 2.04149 A7 2.35216 -0.00006 -0.00039 0.00022 0.00003 2.35220 A8 1.88460 0.00006 -0.00027 0.00012 0.00018 1.88478 A9 2.12718 -0.00008 -0.00292 0.00211 0.00140 2.12859 A10 2.27139 0.00002 0.00319 -0.00223 -0.00158 2.26981 A11 1.88460 0.00006 -0.00027 0.00012 0.00018 1.88478 A12 2.12718 -0.00008 -0.00292 0.00211 0.00140 2.12859 A13 2.27139 0.00002 0.00319 -0.00223 -0.00158 2.26981 A14 2.29191 0.00010 -0.01076 -0.01695 -0.03143 2.26048 A15 2.29191 0.00010 -0.01076 -0.01695 -0.03143 2.26048 A16 2.12659 0.00001 0.00001 0.00013 0.00013 2.12672 A17 2.10640 0.00006 -0.00005 0.00009 0.00008 2.10648 A18 2.05017 -0.00007 0.00003 -0.00021 -0.00020 2.04997 A19 2.11831 -0.00001 -0.00009 0.00016 0.00008 2.11839 A20 2.15282 0.00005 0.00006 0.00009 0.00013 2.15295 A21 2.01203 -0.00003 0.00004 -0.00026 -0.00021 2.01182 A22 2.10640 0.00006 -0.00005 0.00009 0.00008 2.10648 A23 2.05017 -0.00007 0.00003 -0.00021 -0.00020 2.04997 A24 2.12659 0.00001 0.00001 0.00013 0.00013 2.12672 A25 2.11831 -0.00001 -0.00009 0.00016 0.00008 2.11839 A26 2.15282 0.00005 0.00006 0.00009 0.00013 2.15295 A27 2.01203 -0.00003 0.00004 -0.00026 -0.00021 2.01182 A28 1.88646 0.00001 -0.00125 0.00064 -0.00024 1.88622 A29 1.88716 0.00000 0.00063 -0.00100 -0.00050 1.88666 A30 2.02396 -0.00010 -0.00001 -0.00016 -0.00020 2.02375 A31 1.85338 0.00008 0.00003 0.00054 0.00073 1.85411 A32 1.90192 -0.00001 0.00088 0.00036 0.00062 1.90254 A33 1.90357 0.00003 -0.00027 -0.00031 -0.00033 1.90324 A34 2.21315 -0.00014 -0.00260 -0.02416 -0.02737 2.18578 A35 2.02396 -0.00010 -0.00001 -0.00016 -0.00020 2.02375 A36 1.88646 0.00001 -0.00125 0.00064 -0.00024 1.88622 A37 1.88716 0.00000 0.00063 -0.00100 -0.00050 1.88666 A38 1.90192 -0.00001 0.00088 0.00036 0.00062 1.90254 A39 1.90357 0.00003 -0.00027 -0.00031 -0.00033 1.90324 A40 1.85338 0.00008 0.00003 0.00054 0.00073 1.85411 A41 2.21315 -0.00014 -0.00260 -0.02416 -0.02737 2.18578 D1 -0.00320 0.00009 -0.00020 0.00143 0.00124 -0.00196 D2 3.14095 0.00000 -0.00013 0.00094 0.00083 -3.14140 D3 0.00199 -0.00006 0.00013 -0.00089 -0.00077 0.00122 D4 3.14026 -0.00006 -0.00061 0.00047 -0.00009 3.14017 D5 3.14037 0.00006 0.00004 -0.00028 -0.00026 3.14011 D6 -0.00454 0.00006 -0.00069 0.00108 0.00042 -0.00412 D7 0.00320 -0.00009 0.00020 -0.00143 -0.00124 0.00196 D8 -3.14095 0.00000 0.00013 -0.00094 -0.00083 3.14140 D9 -0.00199 0.00006 -0.00013 0.00089 0.00077 -0.00122 D10 -3.14026 0.00006 0.00061 -0.00047 0.00009 -3.14017 D11 -3.14037 -0.00006 -0.00004 0.00028 0.00026 -3.14011 D12 0.00454 -0.00006 0.00069 -0.00108 -0.00042 0.00412 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13790 0.00000 0.00082 -0.00153 -0.00076 -3.13867 D15 3.13790 0.00000 -0.00082 0.00153 0.00076 3.13867 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.73536 0.00006 0.03747 0.08238 0.11974 -2.61562 D18 0.41036 0.00006 0.03839 0.08068 0.11888 0.52925 D19 2.73536 -0.00006 -0.03747 -0.08238 -0.11974 2.61562 D20 -0.41036 -0.00006 -0.03839 -0.08068 -0.11888 -0.52925 D21 -1.54366 0.00003 -0.02809 -0.06340 -0.09023 -1.63389 D22 1.54366 -0.00003 0.02809 0.06340 0.09023 1.63389 D23 0.00719 -0.00005 0.00110 -0.00258 -0.00153 0.00567 D24 3.13974 -0.00002 0.00160 -0.00274 -0.00120 3.13855 D25 -3.12690 -0.00007 0.00184 -0.00407 -0.00241 -3.12931 D26 0.00565 -0.00004 0.00233 -0.00423 -0.00208 0.00357 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13442 0.00002 -0.00070 0.00143 0.00084 3.13526 D29 -3.13442 -0.00002 0.00070 -0.00143 -0.00084 -3.13526 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00540 0.00004 -0.00223 0.00405 0.00199 -0.00341 D32 2.13515 -0.00003 -0.00207 0.00491 0.00248 2.13763 D33 -2.14869 0.00007 -0.00235 0.00536 0.00296 -2.14573 D34 3.12765 0.00007 -0.00176 0.00390 0.00230 3.12996 D35 -1.01498 -0.00001 -0.00161 0.00476 0.00279 -1.01219 D36 0.98437 0.00010 -0.00189 0.00521 0.00327 0.98764 D37 3.12690 0.00007 -0.00184 0.00407 0.00241 3.12931 D38 -0.00565 0.00004 -0.00233 0.00423 0.00208 -0.00357 D39 -0.00719 0.00005 -0.00110 0.00258 0.00153 -0.00567 D40 -3.13974 0.00002 -0.00160 0.00274 0.00120 -3.13855 D41 -2.13515 0.00003 0.00207 -0.00491 -0.00248 -2.13763 D42 2.14869 -0.00007 0.00235 -0.00536 -0.00296 2.14573 D43 0.00540 -0.00004 0.00223 -0.00405 -0.00199 0.00341 D44 1.01498 0.00001 0.00161 -0.00476 -0.00279 1.01219 D45 -0.98437 -0.00010 0.00189 -0.00521 -0.00327 -0.98764 D46 -3.12765 -0.00007 0.00176 -0.00390 -0.00230 -3.12996 D47 0.76694 -0.00002 -0.00142 -0.00946 -0.01064 0.75630 D48 2.78847 0.00003 -0.00128 -0.01003 -0.01096 2.77751 D49 -1.44647 0.00011 -0.00114 -0.00992 -0.01064 -1.45711 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13239 0.00006 0.00097 -0.00101 -0.00004 -2.13243 D52 2.13464 -0.00005 0.00061 -0.00169 -0.00107 2.13357 D53 2.13239 -0.00006 -0.00097 0.00101 0.00004 2.13243 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01616 -0.00011 -0.00037 -0.00067 -0.00103 -2.01719 D56 -2.13464 0.00005 -0.00061 0.00169 0.00107 -2.13357 D57 2.01616 0.00011 0.00037 0.00067 0.00103 2.01719 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.76694 0.00002 0.00142 0.00946 0.01064 -0.75630 D60 1.44647 -0.00011 0.00114 0.00992 0.01064 1.45711 D61 -2.78847 -0.00003 0.00128 0.01003 0.01096 -2.77751 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.188470 0.001800 NO RMS Displacement 0.036275 0.001200 NO Predicted change in Energy=-1.475755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038168 -0.843886 0.000149 2 8 0 0.249744 -1.650133 -1.136641 3 6 0 0.038168 -0.843886 -2.273431 4 6 0 -0.320516 0.533912 -1.811105 5 6 0 -0.320516 0.533912 -0.462177 6 1 0 -0.533341 1.341732 -2.513336 7 1 0 -0.533341 1.341732 0.240054 8 8 0 0.177520 -1.374102 -3.359631 9 8 0 0.177520 -1.374102 1.086349 10 6 0 -3.356822 3.910531 -1.860734 11 6 0 -2.238843 4.197030 -2.545778 12 1 0 -4.304136 3.674149 -2.368016 13 1 0 -2.228966 4.211480 -3.646957 14 6 0 -3.356822 3.910531 -0.412548 15 6 0 -2.238843 4.197030 0.272496 16 1 0 -4.304136 3.674149 0.094734 17 1 0 -2.228966 4.211480 1.373675 18 6 0 -0.947247 4.523460 -0.375901 19 1 0 -0.176937 3.788947 -0.009253 20 1 0 -0.617333 5.535175 -0.008495 21 6 0 -0.947247 4.523460 -1.897381 22 1 0 -0.176937 3.788947 -2.264029 23 1 0 -0.617333 5.535175 -2.264787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409642 0.000000 3 C 2.273580 1.409642 0.000000 4 C 2.303828 2.355876 1.496906 0.000000 5 C 1.496906 2.355876 2.303828 1.348929 0.000000 6 H 3.379520 3.385228 2.271806 1.091327 2.214751 7 H 2.271806 3.385228 3.379520 2.214751 1.091327 8 O 3.404213 2.241226 1.216708 2.507287 3.504825 9 O 1.216708 2.241226 3.404213 3.504825 2.507287 10 C 6.131339 6.667279 5.856684 4.541274 4.751491 11 C 6.089117 6.509074 5.538030 4.199780 4.630313 12 H 6.698989 7.113514 6.267152 5.102986 5.418721 13 H 6.633099 6.841360 5.708169 4.531781 5.225851 14 C 5.856684 6.667279 6.131339 4.751491 4.541274 15 C 5.538030 6.509074 6.089117 4.630313 4.199780 16 H 6.267152 7.113514 6.698989 5.418721 5.102986 17 H 5.708169 6.841360 6.633099 5.225851 4.531781 18 C 5.469996 6.334411 5.777548 4.285918 4.039397 19 H 4.637833 5.571055 5.160999 3.723243 3.289530 20 H 6.412657 7.324834 6.800885 5.324484 5.030562 21 C 5.777548 6.334411 5.469996 4.039397 4.285918 22 H 5.160999 5.571055 4.637833 3.289530 3.723243 23 H 6.800885 7.324834 6.412657 5.030562 5.324484 6 7 8 9 10 6 H 0.000000 7 H 2.753390 0.000000 8 O 2.932114 4.564954 0.000000 9 O 4.564954 2.932114 4.445980 0.000000 10 C 3.872552 4.357072 6.531892 7.007440 0.000000 11 C 3.326036 4.338469 6.126881 7.075921 1.342104 12 H 4.436235 5.144035 6.823004 7.583055 1.100280 13 H 3.520752 5.120493 6.088716 7.706756 2.133827 14 C 4.357072 3.872552 7.007440 6.531892 1.448186 15 C 4.338469 3.326036 7.075921 6.126881 2.425413 16 H 5.144035 4.436235 7.583055 6.823004 2.185666 17 H 5.120493 3.520752 7.706756 6.088716 3.438609 18 C 3.855300 3.267126 6.704400 6.179362 2.895939 19 H 3.519420 2.485566 6.165042 5.289902 3.681635 20 H 4.885309 4.201642 7.720104 7.040496 3.684435 21 C 3.267126 3.855300 6.179362 6.704400 2.486579 22 H 2.485566 3.519420 5.289902 6.165042 3.207662 23 H 4.201642 4.885309 7.040496 7.720104 3.210534 11 12 13 14 15 11 C 0.000000 12 H 2.137859 0.000000 13 H 1.101318 2.496146 0.000000 14 C 2.425413 2.185666 3.438609 0.000000 15 C 2.818273 3.392808 3.919492 1.342104 0.000000 16 H 3.392808 2.462750 4.312227 1.100280 2.137859 17 H 3.919492 4.312227 5.020632 2.133827 1.101318 18 C 2.546201 3.994816 3.527030 2.486579 1.481618 19 H 3.294229 4.755073 4.197886 3.207662 2.120700 20 H 3.295107 4.756394 4.193798 3.210534 2.121057 21 C 1.481618 3.494500 2.191153 2.895939 2.546201 22 H 2.120700 4.130105 2.510349 3.681635 3.294229 23 H 2.121057 4.131174 2.501984 3.684435 3.295107 16 17 18 19 20 16 H 0.000000 17 H 2.496146 0.000000 18 C 3.494500 2.191153 0.000000 19 H 4.130105 2.510349 1.125752 0.000000 20 H 4.131174 2.501984 1.125788 1.800906 0.000000 21 C 3.994816 3.527030 1.521481 2.167468 2.168019 22 H 4.755073 4.197886 2.167468 2.254776 2.886294 23 H 4.756394 4.193798 2.168019 2.886294 2.256293 21 22 23 21 C 0.000000 22 H 1.125752 0.000000 23 H 1.125788 1.800906 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028001 -2.643893 1.136790 2 8 0 -0.154343 -3.467808 0.000000 3 6 0 -0.028001 -2.643893 -1.136790 4 6 0 0.190546 -1.237046 -0.674464 5 6 0 0.190546 -1.237046 0.674464 6 1 0 0.316366 -0.411191 -1.376695 7 1 0 0.316366 -0.411191 1.376695 8 8 0 -0.110893 -3.185813 -2.222990 9 8 0 -0.110893 -3.185813 2.222990 10 6 0 -1.253365 3.068280 -0.724093 11 6 0 -0.113622 2.886774 -1.409137 12 1 0 -2.216584 3.227934 -1.231375 13 1 0 -0.098815 2.896108 -2.510316 14 6 0 -1.253365 3.068280 0.724093 15 6 0 -0.113622 2.886774 1.409137 16 1 0 -2.216584 3.227934 1.231375 17 1 0 -0.098815 2.896108 2.510316 18 6 0 1.201305 2.672897 0.760740 19 1 0 1.616174 1.692707 1.127388 20 1 0 1.906193 3.470107 1.128146 21 6 0 1.201305 2.672897 -0.760740 22 1 0 1.616174 1.692707 -1.127388 23 1 0 1.906193 3.470107 -1.128146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2768113 0.3411040 0.3001979 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.0066931714 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001512 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 11 Cut=1.00D-07 Err=7.84D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946475309569E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222419 -0.000059828 -0.000027848 2 8 -0.000175433 0.000114016 0.000000000 3 6 0.000222419 -0.000059828 0.000027848 4 6 -0.000079972 0.000064728 0.000041933 5 6 -0.000079972 0.000064728 -0.000041933 6 1 -0.000015794 -0.000093551 0.000017926 7 1 -0.000015794 -0.000093551 -0.000017926 8 8 -0.000067238 0.000039023 0.000048786 9 8 -0.000067238 0.000039023 -0.000048786 10 6 -0.000003525 0.000015904 0.000027840 11 6 -0.000184307 -0.000040218 -0.000028178 12 1 -0.000025873 0.000019041 0.000007339 13 1 0.000032289 -0.000083650 -0.000011342 14 6 -0.000003525 0.000015904 -0.000027840 15 6 -0.000184307 -0.000040218 0.000028178 16 1 -0.000025873 0.000019041 -0.000007339 17 1 0.000032289 -0.000083650 0.000011342 18 6 0.000277531 0.000289400 0.000144613 19 1 0.000069472 -0.000103314 0.000082316 20 1 -0.000137286 -0.000104543 -0.000113326 21 6 0.000277531 0.000289400 -0.000144613 22 1 0.000069472 -0.000103314 -0.000082316 23 1 -0.000137286 -0.000104543 0.000113326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289400 RMS 0.000107550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193824 RMS 0.000052294 Search for a local minimum. Step number 32 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 30 31 32 DE= -2.23D-05 DEPred=-1.48D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 8.0835D-01 8.3928D-01 Trust test= 1.51D+00 RLast= 2.80D-01 DXMaxT set to 8.08D-01 ITU= 1 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00007 0.00100 0.00550 0.00724 0.00752 Eigenvalues --- 0.00991 0.01122 0.01344 0.01454 0.01554 Eigenvalues --- 0.01614 0.01897 0.01920 0.02094 0.02108 Eigenvalues --- 0.02388 0.02567 0.03685 0.04113 0.04670 Eigenvalues --- 0.04848 0.05097 0.05711 0.06340 0.07614 Eigenvalues --- 0.07750 0.08660 0.10672 0.15969 0.15993 Eigenvalues --- 0.15999 0.16000 0.16065 0.18274 0.21202 Eigenvalues --- 0.22000 0.22582 0.24569 0.25000 0.25686 Eigenvalues --- 0.30022 0.30884 0.30950 0.31216 0.32446 Eigenvalues --- 0.32890 0.33477 0.33491 0.33532 0.33550 Eigenvalues --- 0.33880 0.33969 0.34517 0.35711 0.38287 Eigenvalues --- 0.41686 0.42921 0.45393 0.53578 0.63066 Eigenvalues --- 0.74157 0.96567 1.11517 Eigenvalue 1 is 6.70D-05 Eigenvector: D17 D19 D20 D18 D22 1 0.42513 -0.42513 -0.42469 0.42469 0.32284 D21 A15 A14 A41 A34 1 -0.32284 -0.12777 -0.12777 -0.09703 -0.09703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 RFO step: Lambda=-1.24627782D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.69287 -1.34064 -0.22269 -0.12954 Iteration 1 RMS(Cart)= 0.06572039 RMS(Int)= 0.01253983 Iteration 2 RMS(Cart)= 0.02310485 RMS(Int)= 0.00385906 Iteration 3 RMS(Cart)= 0.00061203 RMS(Int)= 0.00384956 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00384956 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00384956 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66384 -0.00010 0.00003 -0.00009 0.00210 2.66593 R2 2.82874 -0.00002 -0.00025 0.00019 -0.00089 2.82785 R3 2.29925 -0.00007 0.00033 -0.00029 0.00003 2.29928 R4 2.66384 -0.00010 0.00003 -0.00009 0.00210 2.66593 R5 2.82874 -0.00002 -0.00025 0.00019 -0.00089 2.82785 R6 2.29925 -0.00007 0.00033 -0.00029 0.00003 2.29928 R7 2.54911 -0.00006 -0.00120 0.00103 -0.00501 2.54410 R8 2.06231 -0.00008 0.00001 0.00003 -0.00132 2.06098 R9 2.06231 -0.00008 0.00001 0.00003 -0.00132 2.06098 R10 4.69704 0.00000 -0.02993 -0.02540 -0.05512 4.64192 R11 4.69704 0.00000 -0.02993 -0.02540 -0.05512 4.64192 R12 2.53621 0.00002 0.00010 -0.00015 0.00000 2.53621 R13 2.07923 0.00001 -0.00012 0.00020 0.00008 2.07930 R14 2.73668 -0.00003 -0.00001 -0.00012 -0.00005 2.73663 R15 2.08119 0.00001 0.00005 -0.00003 0.00003 2.08122 R16 2.79985 0.00019 0.00086 -0.00031 0.00051 2.80036 R17 2.53621 0.00002 0.00010 -0.00015 0.00000 2.53621 R18 2.07923 0.00001 -0.00012 0.00020 0.00008 2.07930 R19 2.08119 0.00001 0.00005 -0.00003 0.00003 2.08122 R20 2.79985 0.00019 0.00086 -0.00031 0.00051 2.80036 R21 2.12736 0.00011 0.00027 -0.00005 0.00092 2.12828 R22 2.12743 -0.00017 0.00028 -0.00078 -0.00050 2.12693 R23 2.87518 0.00014 0.00056 -0.00023 0.00241 2.87759 R24 2.12736 0.00011 0.00027 -0.00005 0.00092 2.12828 R25 2.12743 -0.00017 0.00028 -0.00078 -0.00050 2.12693 A1 1.88950 0.00000 0.00004 -0.00006 -0.00229 1.88720 A2 2.04149 0.00003 -0.00004 0.00009 0.00119 2.04267 A3 2.35220 -0.00003 0.00000 -0.00003 0.00111 2.35331 A4 1.87621 0.00002 -0.00038 0.00038 0.00080 1.87701 A5 1.88950 0.00000 0.00004 -0.00006 -0.00229 1.88720 A6 2.04149 0.00003 -0.00004 0.00009 0.00119 2.04267 A7 2.35220 -0.00003 0.00000 -0.00003 0.00111 2.35331 A8 1.88478 -0.00001 0.00015 -0.00013 0.00190 1.88668 A9 2.12859 -0.00004 -0.00008 0.00073 0.01311 2.14170 A10 2.26981 0.00005 -0.00006 -0.00060 -0.01501 2.25481 A11 1.88478 -0.00001 0.00015 -0.00013 0.00190 1.88668 A12 2.12859 -0.00004 -0.00008 0.00073 0.01311 2.14170 A13 2.26981 0.00005 -0.00006 -0.00060 -0.01501 2.25481 A14 2.26048 -0.00003 -0.06541 -0.00516 -0.09068 2.16980 A15 2.26048 -0.00003 -0.06541 -0.00516 -0.09068 2.16980 A16 2.12672 0.00001 0.00012 0.00007 0.00011 2.12683 A17 2.10648 0.00002 0.00017 -0.00017 0.00017 2.10665 A18 2.04997 -0.00003 -0.00029 0.00010 -0.00027 2.04970 A19 2.11839 0.00000 0.00023 -0.00008 0.00014 2.11853 A20 2.15295 0.00003 -0.00007 0.00028 0.00025 2.15321 A21 2.01182 -0.00003 -0.00017 -0.00021 -0.00040 2.01142 A22 2.10648 0.00002 0.00017 -0.00017 0.00017 2.10665 A23 2.04997 -0.00003 -0.00029 0.00010 -0.00027 2.04970 A24 2.12672 0.00001 0.00012 0.00007 0.00011 2.12683 A25 2.11839 0.00000 0.00023 -0.00008 0.00014 2.11853 A26 2.15295 0.00003 -0.00007 0.00028 0.00025 2.15321 A27 2.01182 -0.00003 -0.00017 -0.00021 -0.00040 2.01142 A28 1.88622 -0.00002 0.00027 -0.00056 0.00176 1.88798 A29 1.88666 0.00001 -0.00078 -0.00001 -0.00161 1.88506 A30 2.02375 -0.00005 -0.00009 -0.00010 -0.00043 2.02333 A31 1.85411 0.00005 0.00042 0.00072 0.00211 1.85621 A32 1.90254 0.00003 0.00071 -0.00007 -0.00282 1.89972 A33 1.90324 -0.00001 -0.00049 0.00011 0.00126 1.90450 A34 2.18578 -0.00009 -0.05201 -0.01403 -0.06975 2.11604 A35 2.02375 -0.00005 -0.00009 -0.00010 -0.00043 2.02333 A36 1.88622 -0.00002 0.00027 -0.00056 0.00176 1.88798 A37 1.88666 0.00001 -0.00078 -0.00001 -0.00161 1.88506 A38 1.90254 0.00003 0.00071 -0.00007 -0.00282 1.89972 A39 1.90324 -0.00001 -0.00049 0.00011 0.00126 1.90450 A40 1.85411 0.00005 0.00042 0.00072 0.00211 1.85621 A41 2.18578 -0.00009 -0.05201 -0.01403 -0.06975 2.11604 D1 -0.00196 0.00006 0.00139 0.00014 0.00179 -0.00017 D2 -3.14140 0.00000 0.00134 -0.00102 0.00074 -3.14066 D3 0.00122 -0.00004 -0.00087 -0.00009 -0.00111 0.00010 D4 3.14017 -0.00004 0.00072 -0.00143 0.00022 3.14039 D5 3.14011 0.00004 -0.00079 0.00137 0.00020 3.14032 D6 -0.00412 0.00004 0.00079 0.00003 0.00154 -0.00258 D7 0.00196 -0.00006 -0.00139 -0.00014 -0.00179 0.00017 D8 3.14140 0.00000 -0.00134 0.00102 -0.00074 3.14066 D9 -0.00122 0.00004 0.00087 0.00009 0.00111 -0.00010 D10 -3.14017 0.00004 -0.00072 0.00143 -0.00022 -3.14039 D11 -3.14011 -0.00004 0.00079 -0.00137 -0.00020 -3.14032 D12 0.00412 -0.00004 -0.00079 -0.00003 -0.00154 0.00258 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13867 0.00000 -0.00176 0.00148 -0.00151 -3.14018 D15 3.13867 0.00000 0.00176 -0.00148 0.00151 3.14018 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.61562 0.00003 0.24551 0.01434 0.25740 -2.35822 D18 0.52925 0.00003 0.24353 0.01600 0.25572 0.78496 D19 2.61562 -0.00003 -0.24551 -0.01434 -0.25740 2.35822 D20 -0.52925 -0.00003 -0.24353 -0.01600 -0.25572 -0.78496 D21 -1.63389 0.00004 -0.18614 -0.01418 -0.19320 -1.82709 D22 1.63389 -0.00004 0.18614 0.01418 0.19320 1.82709 D23 0.00567 -0.00003 -0.00204 -0.00002 -0.00239 0.00328 D24 3.13855 -0.00002 -0.00215 -0.00085 -0.00333 3.13522 D25 -3.12931 -0.00003 -0.00285 -0.00059 -0.00448 -3.13380 D26 0.00357 -0.00002 -0.00296 -0.00141 -0.00542 -0.00185 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13526 0.00000 0.00078 0.00054 0.00200 3.13727 D29 -3.13526 0.00000 -0.00078 -0.00054 -0.00200 -3.13727 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00341 0.00002 0.00283 0.00135 0.00518 0.00177 D32 2.13763 0.00001 0.00391 0.00074 0.00256 2.14019 D33 -2.14573 0.00006 0.00415 0.00129 0.00510 -2.14063 D34 3.12996 0.00003 0.00273 0.00057 0.00430 3.13426 D35 -1.01219 0.00001 0.00382 -0.00004 0.00168 -1.01051 D36 0.98764 0.00006 0.00405 0.00051 0.00421 0.99186 D37 3.12931 0.00003 0.00285 0.00059 0.00448 3.13380 D38 -0.00357 0.00002 0.00296 0.00141 0.00542 0.00185 D39 -0.00567 0.00003 0.00204 0.00002 0.00239 -0.00328 D40 -3.13855 0.00002 0.00215 0.00085 0.00333 -3.13522 D41 -2.13763 -0.00001 -0.00391 -0.00074 -0.00256 -2.14019 D42 2.14573 -0.00006 -0.00415 -0.00129 -0.00510 2.14063 D43 0.00341 -0.00002 -0.00283 -0.00135 -0.00518 -0.00177 D44 1.01219 -0.00001 -0.00382 0.00004 -0.00168 1.01051 D45 -0.98764 -0.00006 -0.00405 -0.00051 -0.00421 -0.99186 D46 -3.12996 -0.00003 -0.00273 -0.00057 -0.00430 -3.13426 D47 0.75630 -0.00003 -0.02171 -0.00728 -0.02707 0.72924 D48 2.77751 -0.00001 -0.02227 -0.00720 -0.02702 2.75050 D49 -1.45711 0.00003 -0.02226 -0.00672 -0.02584 -1.48295 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13243 0.00004 -0.00086 0.00088 0.00021 -2.13221 D52 2.13357 -0.00003 -0.00148 0.00000 -0.00143 2.13213 D53 2.13243 -0.00004 0.00086 -0.00088 -0.00021 2.13221 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01719 -0.00007 -0.00063 -0.00088 -0.00165 -2.01884 D56 -2.13357 0.00003 0.00148 0.00000 0.00143 -2.13213 D57 2.01719 0.00007 0.00063 0.00088 0.00165 2.01884 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.75630 0.00003 0.02171 0.00728 0.02707 -0.72924 D60 1.45711 -0.00003 0.02226 0.00672 0.02584 1.48295 D61 -2.77751 0.00001 0.02227 0.00720 0.02702 -2.75050 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.435729 0.001800 NO RMS Displacement 0.087150 0.001200 NO Predicted change in Energy=-2.230733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076139 -0.773346 0.001376 2 8 0 0.384721 -1.547887 -1.136641 3 6 0 0.076139 -0.773346 -2.274658 4 6 0 -0.450089 0.548127 -1.809780 5 6 0 -0.450089 0.548127 -0.463502 6 1 0 -0.763919 1.332994 -2.498953 7 1 0 -0.763919 1.332994 0.225671 8 8 0 0.279668 -1.281478 -3.361306 9 8 0 0.279668 -1.281478 1.088024 10 6 0 -3.345425 3.922732 -1.860721 11 6 0 -2.218612 4.171678 -2.545966 12 1 0 -4.299868 3.716195 -2.367757 13 1 0 -2.207407 4.181661 -3.647195 14 6 0 -3.345425 3.922732 -0.412561 15 6 0 -2.218612 4.171678 0.272684 16 1 0 -4.299868 3.716195 0.094475 17 1 0 -2.207407 4.181661 1.373913 18 6 0 -0.917764 4.461421 -0.375262 19 1 0 -0.167729 3.704115 -0.011461 20 1 0 -0.560936 5.463204 -0.006604 21 6 0 -0.917764 4.461421 -1.898020 22 1 0 -0.167729 3.704115 -2.261821 23 1 0 -0.560936 5.463204 -2.266678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410751 0.000000 3 C 2.276035 1.410751 0.000000 4 C 2.302932 2.354421 1.496436 0.000000 5 C 1.496436 2.354421 2.302932 1.346278 0.000000 6 H 3.375503 3.387439 2.278745 1.090626 2.203989 7 H 2.278745 3.387439 3.375503 2.203989 1.090626 8 O 3.406942 2.243021 1.216727 2.507435 3.503893 9 O 1.216727 2.243021 3.406942 3.503893 2.507435 10 C 6.101447 6.660776 5.825083 4.446743 4.660810 11 C 6.017317 6.440261 5.458274 4.098752 4.538111 12 H 6.702105 7.153431 6.270095 5.016851 5.337007 13 H 6.563441 6.771243 5.625881 4.434730 5.140685 14 C 5.825083 6.660776 6.101447 4.660810 4.446743 15 C 5.458274 6.440261 6.017317 4.538111 4.098752 16 H 6.270095 7.153431 6.702105 5.337007 5.016851 17 H 5.625881 6.771243 6.563441 5.140685 4.434730 18 C 5.341581 6.195801 5.656708 4.194095 3.942129 19 H 4.484116 5.399514 5.022868 3.643342 3.200677 20 H 6.269010 7.164261 6.666670 5.236575 4.937512 21 C 5.656708 6.195801 5.341581 3.942129 4.194095 22 H 5.022868 5.399514 4.484116 3.200677 3.643342 23 H 6.666670 7.164261 6.269010 4.937512 5.236575 6 7 8 9 10 6 H 0.000000 7 H 2.724625 0.000000 8 O 2.944179 4.559709 0.000000 9 O 4.559709 2.944179 4.449329 0.000000 10 C 3.711907 4.209981 6.517427 6.994297 0.000000 11 C 3.190057 4.225663 6.053354 7.013144 1.342103 12 H 4.266121 4.990837 6.850987 7.608633 1.100321 13 H 3.393674 5.019727 6.009423 7.645504 2.133921 14 C 4.209981 3.711907 6.994297 6.517427 1.448160 15 C 4.225663 3.190057 7.013144 6.053354 2.425510 16 H 4.990837 4.266121 7.608633 6.850987 2.185500 17 H 5.019727 3.393674 7.645504 6.009423 3.438748 18 C 3.784281 3.189333 6.582643 6.046151 2.896603 19 H 3.487876 2.456397 6.023102 5.124955 3.683111 20 H 4.828213 4.141713 7.579668 6.884443 3.682958 21 C 3.189333 3.784281 6.046151 6.582643 2.486989 22 H 2.456397 3.487876 5.124955 6.023102 3.210362 23 H 4.141713 4.828213 6.884443 7.579668 3.207995 11 12 13 14 15 11 C 0.000000 12 H 2.137955 0.000000 13 H 1.101332 2.496400 0.000000 14 C 2.425510 2.185500 3.438748 0.000000 15 C 2.818650 3.392789 3.919908 1.342103 0.000000 16 H 3.392789 2.462232 4.312209 1.100321 2.137955 17 H 3.919908 4.312209 5.021109 2.133921 1.101332 18 C 2.547177 3.995500 3.528029 2.486989 1.481888 19 H 3.293699 4.756769 4.196058 3.210362 2.122610 20 H 3.296102 4.754650 4.196084 3.207995 2.119889 21 C 1.481888 3.494945 2.191132 2.896603 2.547177 22 H 2.122610 4.133514 2.511493 3.683111 3.293699 23 H 2.119889 4.128180 2.501809 3.682958 3.296102 16 17 18 19 20 16 H 0.000000 17 H 2.496400 0.000000 18 C 3.494945 2.191132 0.000000 19 H 4.133514 2.511493 1.126240 0.000000 20 H 4.128180 2.501809 1.125524 1.802506 0.000000 21 C 3.995500 3.528029 1.522757 2.166834 2.169873 22 H 4.756769 4.196058 2.166834 2.250361 2.887041 23 H 4.754650 4.196084 2.169873 2.887041 2.260073 21 22 23 21 C 0.000000 22 H 1.126240 0.000000 23 H 1.125524 1.802506 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041919 -2.605754 1.138017 2 8 0 -0.081887 -3.438543 0.000000 3 6 0 -0.041919 -2.605754 -1.138017 4 6 0 0.026503 -1.185005 -0.673139 5 6 0 0.026503 -1.185005 0.673139 6 1 0 0.065972 -0.340643 -1.362312 7 1 0 0.065972 -0.340643 1.362312 8 8 0 -0.067151 -3.152549 -2.224665 9 8 0 -0.067151 -3.152549 2.224665 10 6 0 -1.210928 3.085790 -0.724080 11 6 0 -0.082211 2.845624 -1.409325 12 1 0 -2.165191 3.293156 -1.231116 13 1 0 -0.067877 2.850070 -2.510554 14 6 0 -1.210928 3.085790 0.724080 15 6 0 -0.082211 2.845624 1.409325 16 1 0 -2.165191 3.293156 1.231116 17 1 0 -0.067877 2.850070 2.510554 18 6 0 1.221808 2.570503 0.761379 19 1 0 1.590779 1.570540 1.125180 20 1 0 1.961544 3.334495 1.130037 21 6 0 1.221808 2.570503 -0.761379 22 1 0 1.590779 1.570540 -1.125180 23 1 0 1.961544 3.334495 -1.130037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865003 0.3504070 0.3067423 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.6655011189 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003724 Ang= 0.43 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=3.30D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946060270201E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112527 -0.000256541 -0.000514725 2 8 -0.000221965 0.000528916 0.000000000 3 6 0.000112527 -0.000256541 0.000514725 4 6 -0.000084663 0.000208929 -0.003098895 5 6 -0.000084663 0.000208929 0.003098895 6 1 0.000080812 -0.000255238 -0.001544819 7 1 0.000080812 -0.000255238 0.001544819 8 8 -0.000022533 0.000028752 0.000510922 9 8 -0.000022533 0.000028752 -0.000510922 10 6 0.000009641 -0.000036490 0.000003684 11 6 0.000102259 -0.000086682 0.000062638 12 1 -0.000005712 0.000026015 -0.000004500 13 1 -0.000003458 -0.000011005 -0.000022055 14 6 0.000009641 -0.000036490 -0.000003684 15 6 0.000102259 -0.000086682 -0.000062638 16 1 -0.000005712 0.000026015 0.000004500 17 1 -0.000003458 -0.000011005 0.000022055 18 6 0.000094145 -0.000044051 -0.000640796 19 1 -0.000214806 0.000239134 0.000223988 20 1 0.000042771 -0.000077282 -0.000209630 21 6 0.000094145 -0.000044051 0.000640796 22 1 -0.000214806 0.000239134 -0.000223988 23 1 0.000042771 -0.000077282 0.000209630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003098895 RMS 0.000626325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003796385 RMS 0.000444647 Search for a local minimum. Step number 33 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 DE= 4.15D-05 DEPred=-2.23D-05 R=-1.86D+00 Trust test=-1.86D+00 RLast= 6.13D-01 DXMaxT set to 4.04D-01 ITU= -1 1 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00045 0.00091 0.00538 0.00735 0.00852 Eigenvalues --- 0.00991 0.01120 0.01336 0.01430 0.01529 Eigenvalues --- 0.01610 0.01898 0.01993 0.02093 0.02108 Eigenvalues --- 0.02391 0.02582 0.03630 0.04160 0.04774 Eigenvalues --- 0.04886 0.05130 0.06213 0.06238 0.07735 Eigenvalues --- 0.07794 0.08647 0.10544 0.15973 0.15991 Eigenvalues --- 0.15999 0.16000 0.16061 0.18208 0.21061 Eigenvalues --- 0.22000 0.22588 0.24594 0.25000 0.25827 Eigenvalues --- 0.30060 0.30884 0.30950 0.31220 0.32859 Eigenvalues --- 0.32889 0.33491 0.33501 0.33540 0.33550 Eigenvalues --- 0.33874 0.34020 0.34603 0.35244 0.38122 Eigenvalues --- 0.41071 0.42923 0.47771 0.53578 0.63625 Eigenvalues --- 0.77201 0.96567 1.11740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.11388380D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.05606 2.12005 -0.94870 -0.10323 -0.12418 Iteration 1 RMS(Cart)= 0.02409631 RMS(Int)= 0.00200293 Iteration 2 RMS(Cart)= 0.00058280 RMS(Int)= 0.00197576 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00197576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00197576 ClnCor: largest displacement from symmetrization is 3.04D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66593 -0.00064 -0.00202 -0.00010 -0.00100 2.66493 R2 2.82785 -0.00018 0.00060 0.00014 0.00031 2.82816 R3 2.29928 -0.00047 0.00028 -0.00025 0.00003 2.29931 R4 2.66593 -0.00064 -0.00202 -0.00010 -0.00100 2.66493 R5 2.82785 -0.00018 0.00060 0.00014 0.00031 2.82816 R6 2.29928 -0.00047 0.00028 -0.00025 0.00003 2.29931 R7 2.54410 0.00380 0.00385 0.00085 0.00216 2.54626 R8 2.06098 0.00052 0.00121 0.00003 0.00050 2.06148 R9 2.06098 0.00052 0.00121 0.00003 0.00050 2.06148 R10 4.64192 0.00005 0.03242 -0.02552 0.00701 4.64893 R11 4.64192 0.00005 0.03242 -0.02552 0.00701 4.64893 R12 2.53621 -0.00001 0.00006 -0.00010 -0.00001 2.53620 R13 2.07930 0.00000 -0.00017 0.00015 -0.00002 2.07929 R14 2.73663 -0.00002 0.00000 -0.00009 -0.00002 2.73660 R15 2.08122 0.00002 0.00003 -0.00002 0.00001 2.08122 R16 2.80036 -0.00008 0.00022 -0.00013 0.00007 2.80043 R17 2.53621 -0.00001 0.00006 -0.00010 -0.00001 2.53620 R18 2.07930 0.00000 -0.00017 0.00015 -0.00002 2.07929 R19 2.08122 0.00002 0.00003 -0.00002 0.00001 2.08122 R20 2.80036 -0.00008 0.00022 -0.00013 0.00007 2.80043 R21 2.12828 -0.00011 -0.00069 -0.00001 -0.00031 2.12797 R22 2.12693 -0.00012 0.00062 -0.00061 0.00001 2.12694 R23 2.87759 -0.00025 -0.00191 -0.00007 -0.00087 2.87672 R24 2.12828 -0.00011 -0.00069 -0.00001 -0.00031 2.12797 R25 2.12693 -0.00012 0.00062 -0.00061 0.00001 2.12694 A1 1.88720 0.00043 0.00225 -0.00004 0.00103 1.88824 A2 2.04267 -0.00044 -0.00115 0.00005 -0.00051 2.04217 A3 2.35331 0.00002 -0.00110 -0.00001 -0.00053 2.35278 A4 1.87701 0.00057 -0.00109 0.00031 -0.00037 1.87663 A5 1.88720 0.00043 0.00225 -0.00004 0.00103 1.88824 A6 2.04267 -0.00044 -0.00115 0.00005 -0.00051 2.04217 A7 2.35331 0.00002 -0.00110 -0.00001 -0.00053 2.35278 A8 1.88668 -0.00071 -0.00171 -0.00011 -0.00085 1.88583 A9 2.14170 0.00004 -0.01258 0.00054 -0.00559 2.13611 A10 2.25481 0.00067 0.01429 -0.00043 0.00643 2.26124 A11 1.88668 -0.00071 -0.00171 -0.00011 -0.00085 1.88583 A12 2.14170 0.00004 -0.01258 0.00054 -0.00559 2.13611 A13 2.25481 0.00067 0.01429 -0.00043 0.00643 2.26124 A14 2.16980 -0.00121 0.04002 -0.00419 0.02536 2.19517 A15 2.16980 -0.00121 0.04002 -0.00419 0.02536 2.19517 A16 2.12683 0.00001 0.00000 0.00008 0.00002 2.12685 A17 2.10665 -0.00003 -0.00006 -0.00010 -0.00006 2.10659 A18 2.04970 0.00002 0.00006 0.00003 0.00004 2.04974 A19 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A20 2.15321 -0.00001 -0.00024 0.00019 -0.00004 2.15317 A21 2.01142 0.00001 0.00024 -0.00019 0.00004 2.01146 A22 2.10665 -0.00003 -0.00006 -0.00010 -0.00006 2.10659 A23 2.04970 0.00002 0.00006 0.00003 0.00004 2.04974 A24 2.12683 0.00001 0.00000 0.00008 0.00002 2.12685 A25 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A26 2.15321 -0.00001 -0.00024 0.00019 -0.00004 2.15317 A27 2.01142 0.00001 0.00024 -0.00019 0.00004 2.01146 A28 1.88798 -0.00036 -0.00176 -0.00028 -0.00105 1.88693 A29 1.88506 0.00022 0.00107 -0.00019 0.00050 1.88556 A30 2.02333 0.00003 0.00030 -0.00009 0.00010 2.02343 A31 1.85621 -0.00008 -0.00158 0.00073 -0.00040 1.85581 A32 1.89972 0.00048 0.00334 -0.00006 0.00163 1.90135 A33 1.90450 -0.00031 -0.00158 -0.00004 -0.00084 1.90366 A34 2.11604 0.00006 0.03003 -0.01309 0.01515 2.13119 A35 2.02333 0.00003 0.00030 -0.00009 0.00010 2.02343 A36 1.88798 -0.00036 -0.00176 -0.00028 -0.00105 1.88693 A37 1.88506 0.00022 0.00107 -0.00019 0.00050 1.88556 A38 1.89972 0.00048 0.00334 -0.00006 0.00163 1.90135 A39 1.90450 -0.00031 -0.00158 -0.00004 -0.00084 1.90366 A40 1.85621 -0.00008 -0.00158 0.00073 -0.00040 1.85581 A41 2.11604 0.00006 0.03003 -0.01309 0.01515 2.13119 D1 -0.00017 0.00001 -0.00067 0.00042 -0.00013 -0.00030 D2 -3.14066 0.00001 0.00022 -0.00058 -0.00018 -3.14084 D3 0.00010 -0.00001 0.00041 -0.00026 0.00008 0.00019 D4 3.14039 0.00003 0.00008 -0.00096 -0.00049 3.13991 D5 3.14032 0.00000 -0.00069 0.00099 0.00015 3.14046 D6 -0.00258 0.00003 -0.00102 0.00030 -0.00043 -0.00300 D7 0.00017 -0.00001 0.00067 -0.00042 0.00013 0.00030 D8 3.14066 -0.00001 -0.00022 0.00058 0.00018 3.14084 D9 -0.00010 0.00001 -0.00041 0.00026 -0.00008 -0.00019 D10 -3.14039 -0.00003 -0.00008 0.00096 0.00049 -3.13991 D11 -3.14032 0.00000 0.00069 -0.00099 -0.00015 -3.14046 D12 0.00258 -0.00003 0.00102 -0.00030 0.00043 0.00300 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14018 -0.00004 0.00040 0.00075 0.00064 -3.13954 D15 3.14018 0.00004 -0.00040 -0.00075 -0.00064 3.13954 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.35822 -0.00011 -0.07200 0.00648 -0.06655 -2.42477 D18 0.78496 -0.00015 -0.07157 0.00733 -0.06583 0.71913 D19 2.35822 0.00011 0.07200 -0.00648 0.06655 2.42477 D20 -0.78496 0.00015 0.07157 -0.00733 0.06583 -0.71913 D21 -1.82709 0.00067 0.05292 -0.00683 0.04967 -1.77742 D22 1.82709 -0.00067 -0.05292 0.00683 -0.04967 1.77742 D23 0.00328 0.00003 0.00094 -0.00063 0.00016 0.00344 D24 3.13522 0.00003 0.00192 -0.00123 0.00054 3.13576 D25 -3.13380 0.00014 0.00238 -0.00144 0.00045 -3.13335 D26 -0.00185 0.00014 0.00336 -0.00204 0.00082 -0.00103 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13727 -0.00011 -0.00138 0.00078 -0.00027 3.13699 D29 -3.13727 0.00011 0.00138 -0.00078 0.00027 -3.13699 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00177 -0.00013 -0.00321 0.00195 -0.00079 0.00099 D32 2.14019 0.00024 0.00001 0.00159 0.00060 2.14079 D33 -2.14063 0.00008 -0.00219 0.00221 -0.00014 -2.14077 D34 3.13426 -0.00013 -0.00229 0.00139 -0.00043 3.13382 D35 -1.01051 0.00024 0.00093 0.00103 0.00095 -1.00956 D36 0.99186 0.00008 -0.00127 0.00164 0.00021 0.99207 D37 3.13380 -0.00014 -0.00238 0.00144 -0.00045 3.13335 D38 0.00185 -0.00014 -0.00336 0.00204 -0.00082 0.00103 D39 -0.00328 -0.00003 -0.00094 0.00063 -0.00016 -0.00344 D40 -3.13522 -0.00003 -0.00192 0.00123 -0.00054 -3.13576 D41 -2.14019 -0.00024 -0.00001 -0.00159 -0.00060 -2.14079 D42 2.14063 -0.00008 0.00219 -0.00221 0.00014 2.14077 D43 -0.00177 0.00013 0.00321 -0.00195 0.00079 -0.00099 D44 1.01051 -0.00024 -0.00093 -0.00103 -0.00095 1.00956 D45 -0.99186 -0.00008 0.00127 -0.00164 -0.00021 -0.99207 D46 -3.13426 0.00013 0.00229 -0.00139 0.00043 -3.13382 D47 0.72924 -0.00021 0.01072 -0.00619 0.00541 0.73464 D48 2.75050 -0.00017 0.01031 -0.00618 0.00528 2.75577 D49 -1.48295 -0.00033 0.00930 -0.00585 0.00490 -1.47805 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13221 0.00007 -0.00054 0.00048 0.00002 -2.13219 D52 2.13213 0.00007 0.00038 -0.00034 0.00006 2.13220 D53 2.13221 -0.00007 0.00054 -0.00048 -0.00002 2.13219 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01884 0.00000 0.00092 -0.00082 0.00004 -2.01880 D56 -2.13213 -0.00007 -0.00038 0.00034 -0.00006 -2.13220 D57 2.01884 0.00000 -0.00092 0.00082 -0.00004 2.01880 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.72924 0.00021 -0.01072 0.00619 -0.00541 -0.73464 D60 1.48295 0.00033 -0.00930 0.00585 -0.00490 1.47805 D61 -2.75050 0.00017 -0.01031 0.00618 -0.00528 -2.75577 Item Value Threshold Converged? Maximum Force 0.003796 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.115196 0.001800 NO RMS Displacement 0.023954 0.001200 NO Predicted change in Energy=-5.009756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062748 -0.790061 0.000794 2 8 0 0.344334 -1.574712 -1.136641 3 6 0 0.062748 -0.790061 -2.274076 4 6 0 -0.417491 0.549395 -1.810352 5 6 0 -0.417491 0.549395 -0.462930 6 1 0 -0.702960 1.340500 -2.505117 7 1 0 -0.702960 1.340500 0.231835 8 8 0 0.248523 -1.305327 -3.360562 9 8 0 0.248523 -1.305327 1.087280 10 6 0 -3.346184 3.914485 -1.860715 11 6 0 -2.222103 4.175666 -2.545886 12 1 0 -4.298360 3.697856 -2.367783 13 1 0 -2.211038 4.186194 -3.647114 14 6 0 -3.346184 3.914485 -0.412567 15 6 0 -2.222103 4.175666 0.272604 16 1 0 -4.298360 3.697856 0.094501 17 1 0 -2.211038 4.186194 1.373832 18 6 0 -0.924279 4.478526 -0.375492 19 1 0 -0.167185 3.729345 -0.010011 20 1 0 -0.577420 5.484136 -0.007729 21 6 0 -0.924279 4.478526 -1.897790 22 1 0 -0.167185 3.729345 -2.263271 23 1 0 -0.577420 5.484136 -2.265553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410222 0.000000 3 C 2.274870 1.410222 0.000000 4 C 2.303263 2.355014 1.496600 0.000000 5 C 1.496600 2.355014 2.303263 1.347422 0.000000 6 H 3.377157 3.386446 2.275737 1.090889 2.208590 7 H 2.275737 3.386446 3.377157 2.208590 1.090889 8 O 3.405690 2.242225 1.216743 2.507334 3.504260 9 O 1.216743 2.242225 3.405690 3.504260 2.507334 10 C 6.100719 6.653982 5.824468 4.461346 4.674919 11 C 6.030304 6.452861 5.472921 4.116731 4.554686 12 H 6.691100 7.132341 6.258550 5.028388 5.348123 13 H 6.575747 6.783837 5.640785 4.451608 5.155788 14 C 5.824468 6.653982 6.100719 4.674919 4.461346 15 C 5.472921 6.452861 6.030304 4.554686 4.116731 16 H 6.258550 7.132341 6.691100 5.348123 5.028388 17 H 5.640785 6.783837 6.575747 5.155788 4.451608 18 C 5.373437 6.231406 5.686550 4.213517 3.962644 19 H 4.525264 5.446463 5.060028 3.662780 3.221780 20 H 6.306777 7.207732 6.701619 5.256110 4.958271 21 C 5.686550 6.231406 5.373437 3.962644 4.213517 22 H 5.060028 5.446463 4.525264 3.221780 3.662780 23 H 6.701619 7.207732 6.306777 4.958271 5.256110 6 7 8 9 10 6 H 0.000000 7 H 2.736953 0.000000 8 O 2.938964 4.561912 0.000000 9 O 4.561912 2.938964 4.447842 0.000000 10 C 3.745301 4.241556 6.512903 6.989923 0.000000 11 C 3.216772 4.249905 6.067040 7.024612 1.342100 12 H 4.301499 5.024146 6.833126 7.592329 1.100312 13 H 3.417079 5.041679 6.023982 7.656418 2.133918 14 C 4.241556 3.745301 6.989923 6.512903 1.448147 15 C 4.249905 3.216772 7.024612 6.067040 2.425452 16 H 5.024146 4.301499 7.592329 6.833126 2.185506 17 H 5.041679 3.417079 7.656418 6.023982 3.438703 18 C 3.798880 3.203909 6.613552 6.080142 2.896490 19 H 3.495596 2.460106 6.061924 5.169602 3.683126 20 H 4.839672 4.152454 7.617118 6.926618 3.682854 21 C 3.203909 3.798880 6.080142 6.613552 2.486994 22 H 2.460106 3.495596 5.169602 6.061924 3.209730 23 H 4.152454 4.839672 6.926618 7.617118 3.208388 11 12 13 14 15 11 C 0.000000 12 H 2.137958 0.000000 13 H 1.101335 2.496413 0.000000 14 C 2.425452 2.185506 3.438703 0.000000 15 C 2.818489 3.392755 3.919747 1.342100 0.000000 16 H 3.392755 2.462284 4.312200 1.100312 2.137958 17 H 3.919747 4.312200 5.020946 2.133918 1.101335 18 C 2.546896 3.995384 3.527707 2.486994 1.481925 19 H 3.294321 4.756752 4.196971 3.209730 2.121736 20 H 3.295347 4.754581 4.195055 3.208388 2.120298 21 C 1.481925 3.494963 2.191197 2.896490 2.546896 22 H 2.121736 4.132617 2.510193 3.683126 3.294321 23 H 2.120298 4.128758 2.502414 3.682854 3.295347 16 17 18 19 20 16 H 0.000000 17 H 2.496413 0.000000 18 C 3.494963 2.191197 0.000000 19 H 4.132617 2.510193 1.126073 0.000000 20 H 4.128758 2.502414 1.125528 1.802107 0.000000 21 C 3.995384 3.527707 1.522297 2.167527 2.168845 22 H 4.756752 4.196971 2.167527 2.253260 2.887050 23 H 4.754581 4.195055 2.168845 2.887050 2.257824 21 22 23 21 C 0.000000 22 H 1.126073 0.000000 23 H 1.125528 1.802107 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037359 -2.613172 1.137435 2 8 0 -0.101277 -3.444365 0.000000 3 6 0 -0.037359 -2.613172 -1.137435 4 6 0 0.072166 -1.194449 -0.673711 5 6 0 0.072166 -1.194449 0.673711 6 1 0 0.135180 -0.355778 -1.368476 7 1 0 0.135180 -0.355778 1.368476 8 8 0 -0.078545 -3.159355 -2.223921 9 8 0 -0.078545 -3.159355 2.223921 10 6 0 -1.224284 3.074074 -0.724074 11 6 0 -0.091686 2.852725 -1.409245 12 1 0 -2.181789 3.265780 -1.231142 13 1 0 -0.077283 2.857808 -2.510473 14 6 0 -1.224284 3.074074 0.724074 15 6 0 -0.091686 2.852725 1.409245 16 1 0 -2.181789 3.265780 1.231142 17 1 0 -0.077283 2.857808 2.510473 18 6 0 1.216507 2.598359 0.761149 19 1 0 1.601022 1.605075 1.126630 20 1 0 1.944279 3.374188 1.128912 21 6 0 1.216507 2.598359 -0.761149 22 1 0 1.601022 1.605075 -1.126630 23 1 0 1.944279 3.374188 -1.128912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841327 0.3485969 0.3055243 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.3337749768 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001252 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=4.50D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946472205677E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098300 -0.000202877 -0.000208987 2 8 -0.000128200 0.000309591 0.000000000 3 6 0.000098300 -0.000202877 0.000208987 4 6 -0.000059766 0.000135630 -0.001720475 5 6 -0.000059766 0.000135630 0.001720475 6 1 0.000027033 -0.000144138 -0.000893217 7 1 0.000027033 -0.000144138 0.000893217 8 8 -0.000026992 0.000045850 0.000340093 9 8 -0.000026992 0.000045850 -0.000340093 10 6 0.000012375 -0.000018797 -0.000007480 11 6 0.000065086 -0.000044639 0.000056190 12 1 -0.000007455 0.000020024 -0.000006640 13 1 0.000000466 -0.000014669 -0.000012288 14 6 0.000012375 -0.000018797 0.000007480 15 6 0.000065086 -0.000044639 -0.000056190 16 1 -0.000007455 0.000020024 0.000006640 17 1 0.000000466 -0.000014669 0.000012288 18 6 0.000034920 -0.000021807 -0.000336210 19 1 -0.000089953 0.000145803 0.000113637 20 1 0.000010084 -0.000055174 -0.000121585 21 6 0.000034920 -0.000021807 0.000336210 22 1 -0.000089953 0.000145803 -0.000113637 23 1 0.000010084 -0.000055174 0.000121585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720475 RMS 0.000351239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002147010 RMS 0.000253085 Search for a local minimum. Step number 34 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 32 33 34 DE= -4.12D-05 DEPred=-5.01D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 6.7974D-01 4.7094D-01 Trust test= 8.22D-01 RLast= 1.57D-01 DXMaxT set to 4.71D-01 ITU= 1 -1 1 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00065 0.00098 0.00542 0.00731 0.00822 Eigenvalues --- 0.00991 0.01122 0.01339 0.01437 0.01524 Eigenvalues --- 0.01611 0.01898 0.01946 0.02094 0.02108 Eigenvalues --- 0.02386 0.02582 0.03649 0.04142 0.04387 Eigenvalues --- 0.04769 0.04947 0.05665 0.06241 0.07514 Eigenvalues --- 0.07739 0.08656 0.10577 0.15971 0.15992 Eigenvalues --- 0.15999 0.16000 0.16058 0.18225 0.20958 Eigenvalues --- 0.22000 0.22587 0.24603 0.25000 0.25779 Eigenvalues --- 0.30057 0.30850 0.30950 0.31218 0.32889 Eigenvalues --- 0.33031 0.33491 0.33508 0.33544 0.33550 Eigenvalues --- 0.33857 0.34005 0.34614 0.34893 0.37935 Eigenvalues --- 0.41126 0.42922 0.48626 0.53578 0.63457 Eigenvalues --- 0.77716 0.96567 1.11231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.36074364D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.79703 0.39455 3.23736 -1.54872 -0.28616 Iteration 1 RMS(Cart)= 0.00741357 RMS(Int)= 0.00266831 Iteration 2 RMS(Cart)= 0.00005859 RMS(Int)= 0.00266810 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00266810 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66493 -0.00035 -0.00091 -0.00029 0.00029 2.66522 R2 2.82816 -0.00007 0.00042 0.00015 0.00000 2.82816 R3 2.29931 -0.00033 0.00003 -0.00006 -0.00003 2.29928 R4 2.66493 -0.00035 -0.00091 -0.00029 0.00029 2.66522 R5 2.82816 -0.00007 0.00042 0.00015 0.00000 2.82816 R6 2.29931 -0.00033 0.00003 -0.00006 -0.00003 2.29928 R7 2.54626 0.00215 0.00197 0.00071 -0.00070 2.54556 R8 2.06148 0.00031 0.00096 -0.00013 -0.00014 2.06134 R9 2.06148 0.00031 0.00096 -0.00013 -0.00014 2.06134 R10 4.64893 0.00004 0.02818 -0.03031 -0.00198 4.64695 R11 4.64893 0.00004 0.02818 -0.03031 -0.00198 4.64695 R12 2.53620 -0.00001 0.00012 -0.00015 0.00001 2.53621 R13 2.07929 0.00001 -0.00019 0.00021 0.00002 2.07931 R14 2.73660 0.00000 0.00009 -0.00010 0.00006 2.73666 R15 2.08122 0.00001 0.00000 -0.00001 -0.00001 2.08121 R16 2.80043 -0.00006 0.00000 -0.00003 -0.00006 2.80037 R17 2.53620 -0.00001 0.00012 -0.00015 0.00001 2.53621 R18 2.07929 0.00001 -0.00019 0.00021 0.00002 2.07931 R19 2.08122 0.00001 0.00000 -0.00001 -0.00001 2.08121 R20 2.80043 -0.00006 0.00000 -0.00003 -0.00006 2.80037 R21 2.12797 -0.00006 -0.00035 -0.00006 0.00008 2.12805 R22 2.12694 -0.00009 0.00097 -0.00098 0.00000 2.12694 R23 2.87672 -0.00014 -0.00101 -0.00019 0.00026 2.87698 R24 2.12797 -0.00006 -0.00035 -0.00006 0.00008 2.12805 R25 2.12694 -0.00009 0.00097 -0.00098 0.00000 2.12694 A1 1.88824 0.00023 0.00113 0.00017 -0.00027 1.88796 A2 2.04217 -0.00024 -0.00068 0.00002 0.00013 2.04229 A3 2.35278 0.00001 -0.00045 -0.00019 0.00015 2.35293 A4 1.87663 0.00033 -0.00056 0.00008 0.00007 1.87671 A5 1.88824 0.00023 0.00113 0.00017 -0.00027 1.88796 A6 2.04217 -0.00024 -0.00068 0.00002 0.00013 2.04229 A7 2.35278 0.00001 -0.00045 -0.00019 0.00015 2.35293 A8 1.88583 -0.00040 -0.00085 -0.00021 0.00024 1.88607 A9 2.13611 0.00001 -0.00707 -0.00019 0.00139 2.13750 A10 2.26124 0.00039 0.00793 0.00040 -0.00163 2.25961 A11 1.88583 -0.00040 -0.00085 -0.00021 0.00024 1.88607 A12 2.13611 0.00001 -0.00707 -0.00019 0.00139 2.13750 A13 2.26124 0.00039 0.00793 0.00040 -0.00163 2.25961 A14 2.19517 -0.00070 0.01590 -0.00956 -0.00777 2.18739 A15 2.19517 -0.00070 0.01590 -0.00956 -0.00777 2.18739 A16 2.12685 0.00001 -0.00006 0.00011 -0.00001 2.12684 A17 2.10659 -0.00002 0.00007 -0.00016 0.00003 2.10662 A18 2.04974 0.00001 -0.00002 0.00006 -0.00002 2.04972 A19 2.11852 -0.00001 0.00010 -0.00003 0.00006 2.11858 A20 2.15317 0.00000 -0.00037 0.00031 -0.00003 2.15314 A21 2.01146 0.00000 0.00028 -0.00028 -0.00003 2.01143 A22 2.10659 -0.00002 0.00007 -0.00016 0.00003 2.10662 A23 2.04974 0.00001 -0.00002 0.00006 -0.00002 2.04972 A24 2.12685 0.00001 -0.00006 0.00011 -0.00001 2.12684 A25 2.11852 -0.00001 0.00010 -0.00003 0.00006 2.11858 A26 2.15317 0.00000 -0.00037 0.00031 -0.00003 2.15314 A27 2.01146 0.00000 0.00028 -0.00028 -0.00003 2.01143 A28 1.88693 -0.00020 0.00019 -0.00112 0.00044 1.88737 A29 1.88556 0.00012 0.00025 0.00003 -0.00027 1.88529 A30 2.02343 0.00002 0.00031 -0.00015 0.00000 2.02343 A31 1.85581 -0.00005 -0.00174 0.00120 0.00010 1.85591 A32 1.90135 0.00028 0.00146 0.00037 -0.00048 1.90087 A33 1.90366 -0.00017 -0.00067 -0.00020 0.00023 1.90388 A34 2.13119 0.00001 0.01565 -0.01753 -0.00442 2.12677 A35 2.02343 0.00002 0.00031 -0.00015 0.00000 2.02343 A36 1.88693 -0.00020 0.00019 -0.00112 0.00044 1.88737 A37 1.88556 0.00012 0.00025 0.00003 -0.00027 1.88529 A38 1.90135 0.00028 0.00146 0.00037 -0.00048 1.90087 A39 1.90366 -0.00017 -0.00067 -0.00020 0.00023 1.90388 A40 1.85581 -0.00005 -0.00174 0.00120 0.00010 1.85591 A41 2.13119 0.00001 0.01565 -0.01753 -0.00442 2.12677 D1 -0.00030 0.00001 -0.00064 0.00058 0.00010 -0.00019 D2 -3.14084 0.00000 0.00080 -0.00100 0.00006 -3.14078 D3 0.00019 -0.00001 0.00040 -0.00036 -0.00006 0.00012 D4 3.13991 0.00001 0.00155 -0.00196 0.00016 3.14007 D5 3.14046 0.00000 -0.00140 0.00162 -0.00001 3.14045 D6 -0.00300 0.00002 -0.00025 0.00002 0.00021 -0.00279 D7 0.00030 -0.00001 0.00064 -0.00058 -0.00010 0.00019 D8 3.14084 0.00000 -0.00080 0.00100 -0.00006 3.14078 D9 -0.00019 0.00001 -0.00040 0.00036 0.00006 -0.00012 D10 -3.13991 -0.00001 -0.00155 0.00196 -0.00016 -3.14007 D11 -3.14046 0.00000 0.00140 -0.00162 0.00001 -3.14045 D12 0.00300 -0.00002 0.00025 -0.00002 -0.00021 0.00279 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13954 -0.00002 -0.00125 0.00175 -0.00025 -3.13979 D15 3.13954 0.00002 0.00125 -0.00175 0.00025 3.13979 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.42477 -0.00004 0.00655 0.01537 0.02041 -2.40436 D18 0.71913 -0.00006 0.00514 0.01734 0.02013 0.73926 D19 2.42477 0.00004 -0.00655 -0.01537 -0.02041 2.40436 D20 -0.71913 0.00006 -0.00514 -0.01734 -0.02013 -0.73926 D21 -1.77742 0.00035 -0.00638 -0.01352 -0.01514 -1.79256 D22 1.77742 -0.00035 0.00638 0.01352 0.01514 1.79256 D23 0.00344 0.00001 0.00035 -0.00039 -0.00025 0.00319 D24 3.13576 0.00001 0.00072 -0.00100 -0.00050 3.13525 D25 -3.13335 0.00008 0.00156 -0.00130 -0.00045 -3.13380 D26 -0.00103 0.00007 0.00192 -0.00192 -0.00070 -0.00173 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13699 -0.00006 -0.00115 0.00087 0.00019 3.13718 D29 -3.13699 0.00006 0.00115 -0.00087 -0.00019 -3.13718 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00099 -0.00007 -0.00184 0.00183 0.00067 0.00165 D32 2.14079 0.00015 0.00044 0.00134 0.00038 2.14117 D33 -2.14077 0.00005 -0.00137 0.00218 0.00058 -2.14019 D34 3.13382 -0.00007 -0.00149 0.00125 0.00043 3.13425 D35 -1.00956 0.00015 0.00079 0.00076 0.00014 -1.00941 D36 0.99207 0.00005 -0.00102 0.00160 0.00034 0.99241 D37 3.13335 -0.00008 -0.00156 0.00130 0.00045 3.13380 D38 0.00103 -0.00007 -0.00192 0.00192 0.00070 0.00173 D39 -0.00344 -0.00001 -0.00035 0.00039 0.00025 -0.00319 D40 -3.13576 -0.00001 -0.00072 0.00100 0.00050 -3.13525 D41 -2.14079 -0.00015 -0.00044 -0.00134 -0.00038 -2.14117 D42 2.14077 -0.00005 0.00137 -0.00218 -0.00058 2.14019 D43 -0.00099 0.00007 0.00184 -0.00183 -0.00067 -0.00165 D44 1.00956 -0.00015 -0.00079 -0.00076 -0.00014 1.00941 D45 -0.99207 -0.00005 0.00102 -0.00160 -0.00034 -0.99241 D46 -3.13382 0.00007 0.00149 -0.00125 -0.00043 -3.13425 D47 0.73464 -0.00012 0.00552 -0.00839 -0.00157 0.73308 D48 2.75577 -0.00011 0.00502 -0.00829 -0.00162 2.75415 D49 -1.47805 -0.00019 0.00404 -0.00770 -0.00154 -1.47959 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13219 0.00004 -0.00163 0.00129 -0.00020 -2.13239 D52 2.13220 0.00003 0.00002 -0.00023 -0.00018 2.13202 D53 2.13219 -0.00004 0.00163 -0.00129 0.00020 2.13239 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01880 0.00000 0.00164 -0.00152 0.00002 -2.01877 D56 -2.13220 -0.00003 -0.00002 0.00023 0.00018 -2.13202 D57 2.01880 0.00000 -0.00164 0.00152 -0.00002 2.01877 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.73464 0.00012 -0.00552 0.00839 0.00157 -0.73308 D60 1.47805 0.00019 -0.00404 0.00770 0.00154 1.47959 D61 -2.75577 0.00011 -0.00502 0.00829 0.00162 -2.75415 Item Value Threshold Converged? Maximum Force 0.002147 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.034910 0.001800 NO RMS Displacement 0.007418 0.001200 NO Predicted change in Energy=-8.883166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067339 -0.785388 0.000947 2 8 0 0.357306 -1.567033 -1.136641 3 6 0 0.067339 -0.785388 -2.274229 4 6 0 -0.427274 0.548707 -1.810167 5 6 0 -0.427274 0.548707 -0.463115 6 1 0 -0.721434 1.337768 -2.503515 7 1 0 -0.721434 1.337768 0.230233 8 8 0 0.258633 -1.298519 -3.360748 9 8 0 0.258633 -1.298519 1.087466 10 6 0 -3.346341 3.917863 -1.860730 11 6 0 -2.221258 4.174609 -2.545940 12 1 0 -4.299344 3.704807 -2.367786 13 1 0 -2.210033 4.184690 -3.647164 14 6 0 -3.346341 3.917863 -0.412552 15 6 0 -2.221258 4.174609 0.272658 16 1 0 -4.299344 3.704807 0.094504 17 1 0 -2.210033 4.184690 1.373882 18 6 0 -0.922470 4.473189 -0.375424 19 1 0 -0.167544 3.721516 -0.010438 20 1 0 -0.572508 5.477633 -0.007419 21 6 0 -0.922470 4.473189 -1.897858 22 1 0 -0.167544 3.721516 -2.262844 23 1 0 -0.572508 5.477633 -2.265863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410375 0.000000 3 C 2.275177 1.410375 0.000000 4 C 2.303169 2.354901 1.496599 0.000000 5 C 1.496599 2.354901 2.303169 1.347052 0.000000 6 H 3.376728 3.386723 2.276517 1.090816 2.207347 7 H 2.276517 3.386723 3.376728 2.207347 1.090816 8 O 3.406008 2.242429 1.216725 2.507392 3.504139 9 O 1.216725 2.242429 3.406008 3.504139 2.507392 10 C 6.102428 6.657732 5.826214 4.458107 4.671776 11 C 6.027096 6.449928 5.469285 4.111801 4.550132 12 H 6.696318 7.140897 6.264067 5.026413 5.346182 13 H 6.572429 6.780581 5.636759 4.446702 5.151385 14 C 5.826214 6.657732 6.102428 4.671776 4.458107 15 C 5.469285 6.449928 6.027096 4.550132 4.111801 16 H 6.264067 7.140897 6.696318 5.346182 5.026413 17 H 5.636759 6.780581 6.572429 5.151385 4.446702 18 C 5.364142 6.221058 5.677836 4.207763 3.956573 19 H 4.513035 5.432546 5.048971 3.656939 3.215446 20 H 6.295626 7.194930 6.691283 5.250267 4.952076 21 C 5.677836 6.221058 5.364142 3.956573 4.207763 22 H 5.048971 5.432546 4.513035 3.215446 3.656939 23 H 6.691283 7.194930 6.295626 4.952076 5.250267 6 7 8 9 10 6 H 0.000000 7 H 2.733749 0.000000 8 O 2.940305 4.561325 0.000000 9 O 4.561325 2.940305 4.448214 0.000000 10 C 3.736335 4.233103 6.515868 6.992735 0.000000 11 C 3.209196 4.243145 6.063737 7.021868 1.342104 12 H 4.292172 5.015378 6.840644 7.599158 1.100324 13 H 3.410107 5.035385 6.020127 7.653537 2.133949 14 C 4.233103 3.736335 6.992735 6.515868 1.448179 15 C 4.243145 3.209196 7.021868 6.063737 2.425505 16 H 5.015378 4.292172 7.599158 6.840644 2.185532 17 H 5.035385 3.410107 7.653537 6.020127 3.438766 18 C 3.794740 3.199703 6.604528 6.070228 2.896493 19 H 3.493491 2.459059 6.050368 5.156333 3.683325 20 H 4.836440 4.149354 7.606040 6.914174 3.682634 21 C 3.199703 3.794740 6.070228 6.604528 2.486948 22 H 2.459059 3.493491 5.156333 6.050368 3.210140 23 H 4.149354 4.836440 6.914174 7.606040 3.207984 11 12 13 14 15 11 C 0.000000 12 H 2.137965 0.000000 13 H 1.101328 2.496461 0.000000 14 C 2.425505 2.185532 3.438766 0.000000 15 C 2.818598 3.392801 3.919851 1.342104 0.000000 16 H 3.392801 2.462289 4.312260 1.100324 2.137965 17 H 3.919851 4.312260 5.021047 2.133949 1.101328 18 C 2.546986 3.995396 3.527795 2.486948 1.481893 19 H 3.294208 4.757010 4.196674 3.210140 2.122069 20 H 3.295502 4.754319 4.195347 3.207984 2.120068 21 C 1.481893 3.494927 2.191146 2.896493 2.546986 22 H 2.122069 4.133167 2.510505 3.683325 3.294208 23 H 2.120068 4.128269 2.502236 3.682634 3.295502 16 17 18 19 20 16 H 0.000000 17 H 2.496461 0.000000 18 C 3.494927 2.191146 0.000000 19 H 4.133167 2.510505 1.126118 0.000000 20 H 4.128269 2.502236 1.125526 1.802207 0.000000 21 C 3.995396 3.527795 1.522434 2.167321 2.169134 22 H 4.757010 4.196674 2.167321 2.252406 2.887020 23 H 4.754319 4.195347 2.169134 2.887020 2.258444 21 22 23 21 C 0.000000 22 H 1.126118 0.000000 23 H 1.125526 1.802207 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038824 -2.611365 1.137588 2 8 0 -0.095421 -3.443138 0.000000 3 6 0 -0.038824 -2.611365 -1.137588 4 6 0 0.058044 -1.191834 -0.673526 5 6 0 0.058044 -1.191834 0.673526 6 1 0 0.113863 -0.351577 -1.366874 7 1 0 0.113863 -0.351577 1.366874 8 8 0 -0.075124 -3.157789 -2.224107 9 8 0 -0.075124 -3.157789 2.224107 10 6 0 -1.219976 3.078860 -0.724089 11 6 0 -0.088702 2.850939 -1.409299 12 1 0 -2.176409 3.275953 -1.231145 13 1 0 -0.074328 2.855521 -2.510523 14 6 0 -1.219976 3.078860 0.724089 15 6 0 -0.088702 2.850939 1.409299 16 1 0 -2.176409 3.275953 1.231145 17 1 0 -0.074328 2.855521 2.510523 18 6 0 1.218134 2.589828 0.761217 19 1 0 1.597792 1.594445 1.126203 20 1 0 1.949706 3.361957 1.129222 21 6 0 1.218134 2.589828 -0.761217 22 1 0 1.597792 1.594445 -1.126203 23 1 0 1.949706 3.361957 -1.129222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849710 0.3490397 0.3058070 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.4206340108 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000415 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=1.55D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946386285018E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086504 -0.000202656 -0.000328360 2 8 -0.000156228 0.000395598 0.000000000 3 6 0.000086504 -0.000202656 0.000328360 4 6 -0.000049933 0.000129797 -0.002172644 5 6 -0.000049933 0.000129797 0.002172644 6 1 0.000037017 -0.000169618 -0.001065254 7 1 0.000037017 -0.000169618 0.001065254 8 8 -0.000020783 0.000034252 0.000361243 9 8 -0.000020783 0.000034252 -0.000361243 10 6 0.000006870 -0.000027014 0.000010728 11 6 0.000059714 -0.000058766 0.000069198 12 1 0.000000047 0.000018976 -0.000001395 13 1 -0.000006083 -0.000011876 -0.000018064 14 6 0.000006870 -0.000027014 -0.000010728 15 6 0.000059714 -0.000058766 -0.000069198 16 1 0.000000047 0.000018976 0.000001395 17 1 -0.000006083 -0.000011876 0.000018064 18 6 0.000070064 -0.000023699 -0.000431893 19 1 -0.000132704 0.000169099 0.000147813 20 1 0.000027401 -0.000056293 -0.000148043 21 6 0.000070064 -0.000023699 0.000431893 22 1 -0.000132704 0.000169099 -0.000147813 23 1 0.000027401 -0.000056293 0.000148043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172644 RMS 0.000436820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002656317 RMS 0.000309500 Search for a local minimum. Step number 35 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 32 33 34 35 DE= 8.59D-06 DEPred=-8.88D-06 R=-9.67D-01 Trust test=-9.67D-01 RLast= 4.80D-02 DXMaxT set to 2.35D-01 ITU= -1 1 -1 1 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00057 0.00094 0.00541 0.00720 0.00831 Eigenvalues --- 0.00991 0.01122 0.01338 0.01435 0.01522 Eigenvalues --- 0.01611 0.01898 0.01951 0.02094 0.02108 Eigenvalues --- 0.02385 0.02582 0.03643 0.04147 0.04343 Eigenvalues --- 0.04729 0.04937 0.05672 0.06232 0.07486 Eigenvalues --- 0.07738 0.08654 0.10568 0.15972 0.15991 Eigenvalues --- 0.15999 0.16000 0.16058 0.18221 0.20907 Eigenvalues --- 0.22000 0.22587 0.24600 0.25000 0.25674 Eigenvalues --- 0.30059 0.30831 0.30950 0.31219 0.32889 Eigenvalues --- 0.33015 0.33491 0.33492 0.33526 0.33550 Eigenvalues --- 0.33839 0.34010 0.34642 0.34861 0.38009 Eigenvalues --- 0.41152 0.42922 0.48840 0.53578 0.64049 Eigenvalues --- 0.79249 0.96567 1.11711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.99531053D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.08556 -1.65833 0.80476 3.30772 -1.53971 Iteration 1 RMS(Cart)= 0.03511217 RMS(Int)= 0.00115782 Iteration 2 RMS(Cart)= 0.00115045 RMS(Int)= 0.00091932 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00091932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091932 ClnCor: largest displacement from symmetrization is 1.81D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66522 -0.00044 -0.00127 -0.00018 -0.00093 2.66429 R2 2.82816 -0.00012 0.00017 0.00045 0.00042 2.82858 R3 2.29928 -0.00034 0.00018 -0.00019 -0.00001 2.29927 R4 2.66522 -0.00044 -0.00127 -0.00018 -0.00093 2.66429 R5 2.82816 -0.00012 0.00017 0.00045 0.00042 2.82858 R6 2.29928 -0.00034 0.00018 -0.00019 -0.00001 2.29927 R7 2.54556 0.00266 0.00288 0.00033 0.00200 2.54756 R8 2.06134 0.00037 0.00085 -0.00003 0.00045 2.06180 R9 2.06134 0.00037 0.00085 -0.00003 0.00045 2.06180 R10 4.64695 0.00004 0.05167 -0.03422 0.01750 4.66445 R11 4.64695 0.00004 0.05167 -0.03422 0.01750 4.66445 R12 2.53621 -0.00002 0.00004 -0.00010 -0.00004 2.53617 R13 2.07931 0.00000 -0.00023 0.00023 0.00000 2.07931 R14 2.73666 -0.00004 -0.00013 0.00008 -0.00003 2.73663 R15 2.08121 0.00002 0.00003 -0.00005 -0.00002 2.08119 R16 2.80037 -0.00005 0.00015 -0.00020 -0.00006 2.80031 R17 2.53621 -0.00002 0.00004 -0.00010 -0.00004 2.53617 R18 2.07931 0.00000 -0.00023 0.00023 0.00000 2.07931 R19 2.08121 0.00002 0.00003 -0.00005 -0.00002 2.08119 R20 2.80037 -0.00005 0.00015 -0.00020 -0.00006 2.80031 R21 2.12805 -0.00007 -0.00050 -0.00003 -0.00035 2.12771 R22 2.12694 -0.00009 0.00080 -0.00078 0.00002 2.12695 R23 2.87698 -0.00018 -0.00141 -0.00004 -0.00091 2.87607 R24 2.12805 -0.00007 -0.00050 -0.00003 -0.00035 2.12771 R25 2.12694 -0.00009 0.00080 -0.00078 0.00002 2.12695 A1 1.88796 0.00028 0.00142 0.00013 0.00099 1.88895 A2 2.04229 -0.00029 -0.00072 -0.00001 -0.00046 2.04183 A3 2.35293 0.00001 -0.00069 -0.00011 -0.00053 2.35240 A4 1.87671 0.00042 -0.00060 0.00005 -0.00037 1.87634 A5 1.88796 0.00028 0.00142 0.00013 0.00099 1.88895 A6 2.04229 -0.00029 -0.00072 -0.00001 -0.00046 2.04183 A7 2.35293 0.00001 -0.00069 -0.00011 -0.00053 2.35240 A8 1.88607 -0.00049 -0.00111 -0.00015 -0.00081 1.88526 A9 2.13750 0.00003 -0.00792 -0.00074 -0.00565 2.13185 A10 2.25961 0.00046 0.00903 0.00089 0.00645 2.26607 A11 1.88607 -0.00049 -0.00111 -0.00015 -0.00081 1.88526 A12 2.13750 0.00003 -0.00792 -0.00074 -0.00565 2.13185 A13 2.25961 0.00046 0.00903 0.00089 0.00645 2.26607 A14 2.18739 -0.00084 0.05378 -0.01138 0.03742 2.22482 A15 2.18739 -0.00084 0.05378 -0.01138 0.03742 2.22482 A16 2.12684 0.00001 -0.00004 0.00007 0.00000 2.12684 A17 2.10662 -0.00002 -0.00006 -0.00007 -0.00008 2.10654 A18 2.04972 0.00001 0.00010 0.00000 0.00008 2.04980 A19 2.11858 -0.00001 -0.00017 0.00016 -0.00001 2.11857 A20 2.15314 0.00001 -0.00012 0.00008 -0.00002 2.15311 A21 2.01143 0.00001 0.00030 -0.00025 0.00004 2.01147 A22 2.10662 -0.00002 -0.00006 -0.00007 -0.00008 2.10654 A23 2.04972 0.00001 0.00010 0.00000 0.00008 2.04980 A24 2.12684 0.00001 -0.00004 0.00007 0.00000 2.12684 A25 2.11858 -0.00001 -0.00017 0.00016 -0.00001 2.11857 A26 2.15314 0.00001 -0.00012 0.00008 -0.00002 2.15311 A27 2.01143 0.00001 0.00030 -0.00025 0.00004 2.01147 A28 1.88737 -0.00025 -0.00118 -0.00021 -0.00098 1.88639 A29 1.88529 0.00016 0.00104 -0.00043 0.00045 1.88574 A30 2.02343 0.00001 0.00018 -0.00002 0.00011 2.02353 A31 1.85591 -0.00006 -0.00166 0.00092 -0.00055 1.85536 A32 1.90087 0.00034 0.00220 0.00008 0.00160 1.90247 A33 1.90388 -0.00021 -0.00077 -0.00025 -0.00070 1.90319 A34 2.12677 0.00002 0.04624 -0.01939 0.02604 2.15281 A35 2.02343 0.00001 0.00018 -0.00002 0.00011 2.02353 A36 1.88737 -0.00025 -0.00118 -0.00021 -0.00098 1.88639 A37 1.88529 0.00016 0.00104 -0.00043 0.00045 1.88574 A38 1.90087 0.00034 0.00220 0.00008 0.00160 1.90247 A39 1.90388 -0.00021 -0.00077 -0.00025 -0.00070 1.90319 A40 1.85591 -0.00006 -0.00166 0.00092 -0.00055 1.85536 A41 2.12677 0.00002 0.04624 -0.01939 0.02604 2.15281 D1 -0.00019 0.00001 -0.00102 0.00071 -0.00026 -0.00046 D2 -3.14078 0.00001 0.00038 -0.00073 -0.00028 -3.14106 D3 0.00012 -0.00001 0.00063 -0.00044 0.00016 0.00029 D4 3.14007 0.00001 0.00058 -0.00122 -0.00049 3.13957 D5 3.14045 0.00000 -0.00112 0.00136 0.00018 3.14063 D6 -0.00279 0.00002 -0.00117 0.00059 -0.00047 -0.00326 D7 0.00019 -0.00001 0.00102 -0.00071 0.00026 0.00046 D8 3.14078 -0.00001 -0.00038 0.00073 0.00028 3.14106 D9 -0.00012 0.00001 -0.00063 0.00044 -0.00016 -0.00029 D10 -3.14007 -0.00001 -0.00058 0.00122 0.00049 -3.13957 D11 -3.14045 0.00000 0.00112 -0.00136 -0.00018 -3.14063 D12 0.00279 -0.00002 0.00117 -0.00059 0.00047 0.00326 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13979 -0.00002 0.00008 0.00085 0.00074 -3.13905 D15 3.13979 0.00002 -0.00008 -0.00085 -0.00074 3.13905 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.40436 -0.00006 -0.11818 0.01762 -0.10095 -2.50531 D18 0.73926 -0.00008 -0.11810 0.01858 -0.10013 0.63913 D19 2.40436 0.00006 0.11818 -0.01762 0.10095 2.50531 D20 -0.73926 0.00008 0.11810 -0.01858 0.10013 -0.63913 D21 -1.79256 0.00044 0.08870 -0.01474 0.07548 -1.71708 D22 1.79256 -0.00044 -0.08870 0.01474 -0.07548 1.71708 D23 0.00319 0.00002 0.00169 -0.00128 0.00035 0.00353 D24 3.13525 0.00002 0.00312 -0.00238 0.00067 3.13592 D25 -3.13380 0.00009 0.00348 -0.00254 0.00073 -3.13307 D26 -0.00173 0.00010 0.00491 -0.00365 0.00105 -0.00068 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13718 -0.00007 -0.00171 0.00121 -0.00037 3.13681 D29 -3.13718 0.00007 0.00171 -0.00121 0.00037 -3.13681 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00165 -0.00009 -0.00469 0.00349 -0.00101 0.00065 D32 2.14117 0.00017 -0.00261 0.00342 0.00040 2.14157 D33 -2.14019 0.00006 -0.00462 0.00417 -0.00052 -2.14071 D34 3.13425 -0.00009 -0.00334 0.00244 -0.00070 3.13355 D35 -1.00941 0.00017 -0.00126 0.00237 0.00070 -1.00871 D36 0.99241 0.00006 -0.00327 0.00312 -0.00021 0.99220 D37 3.13380 -0.00009 -0.00348 0.00254 -0.00073 3.13307 D38 0.00173 -0.00010 -0.00491 0.00365 -0.00105 0.00068 D39 -0.00319 -0.00002 -0.00169 0.00128 -0.00035 -0.00353 D40 -3.13525 -0.00002 -0.00312 0.00238 -0.00067 -3.13592 D41 -2.14117 -0.00017 0.00261 -0.00342 -0.00040 -2.14157 D42 2.14019 -0.00006 0.00462 -0.00417 0.00052 2.14071 D43 -0.00165 0.00009 0.00469 -0.00349 0.00101 -0.00065 D44 1.00941 -0.00017 0.00126 -0.00237 -0.00070 1.00871 D45 -0.99241 -0.00006 0.00327 -0.00312 0.00021 -0.99220 D46 -3.13425 0.00009 0.00334 -0.00244 0.00070 -3.13355 D47 0.73308 -0.00015 0.01900 -0.00912 0.01027 0.74334 D48 2.75415 -0.00012 0.01880 -0.00925 0.01004 2.76419 D49 -1.47959 -0.00023 0.01811 -0.00901 0.00973 -1.46986 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13239 0.00005 -0.00031 0.00023 -0.00005 -2.13243 D52 2.13202 0.00005 0.00088 -0.00078 0.00012 2.13214 D53 2.13239 -0.00005 0.00031 -0.00023 0.00005 2.13243 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01877 0.00000 0.00120 -0.00100 0.00016 -2.01861 D56 -2.13202 -0.00005 -0.00088 0.00078 -0.00012 -2.13214 D57 2.01877 0.00000 -0.00120 0.00100 -0.00016 2.01861 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.73308 0.00015 -0.01900 0.00912 -0.01027 -0.74334 D60 1.47959 0.00023 -0.01811 0.00901 -0.00973 1.46986 D61 -2.75415 0.00012 -0.01880 0.00925 -0.01004 -2.76419 Item Value Threshold Converged? Maximum Force 0.002656 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.173073 0.001800 NO RMS Displacement 0.034894 0.001200 NO Predicted change in Energy=-1.474844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050922 -0.812512 0.000396 2 8 0 0.301508 -1.607569 -1.136641 3 6 0 0.050922 -0.812512 -2.273678 4 6 0 -0.376339 0.545269 -1.810695 5 6 0 -0.376339 0.545269 -0.462587 6 1 0 -0.629848 1.343796 -2.509617 7 1 0 -0.629848 1.343796 0.236335 8 8 0 0.216182 -1.334923 -3.360040 9 8 0 0.216182 -1.334923 1.086758 10 6 0 -3.349965 3.911223 -1.860723 11 6 0 -2.228421 4.183169 -2.545826 12 1 0 -4.300045 3.685656 -2.367855 13 1 0 -2.217417 4.194087 -3.647036 14 6 0 -3.349965 3.911223 -0.412559 15 6 0 -2.228421 4.183169 0.272544 16 1 0 -4.300045 3.685656 0.094573 17 1 0 -2.217417 4.194087 1.373754 18 6 0 -0.933577 4.497997 -0.375665 19 1 0 -0.169788 3.756417 -0.009036 20 1 0 -0.596040 5.506965 -0.008398 21 6 0 -0.933577 4.497997 -1.897617 22 1 0 -0.169788 3.756417 -2.264246 23 1 0 -0.596040 5.506965 -2.264884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409881 0.000000 3 C 2.274075 1.409881 0.000000 4 C 2.303514 2.355534 1.496822 0.000000 5 C 1.496822 2.355534 2.303514 1.348109 0.000000 6 H 3.378355 3.385712 2.273495 1.091056 2.211842 7 H 2.273495 3.385712 3.378355 2.211842 1.091056 8 O 3.404814 2.241678 1.216720 2.507324 3.504489 9 O 1.216720 2.241678 3.404814 3.504489 2.507324 10 C 6.110930 6.656923 5.835258 4.491614 4.703922 11 C 6.052725 6.474488 5.497845 4.147884 4.583057 12 H 6.691266 7.120984 6.258857 5.056473 5.374713 13 H 6.596602 6.804872 5.665466 4.480578 5.181134 14 C 5.835258 6.656923 6.110930 4.703922 4.491614 15 C 5.497845 6.474488 6.052725 4.583057 4.147884 16 H 6.258857 7.120984 6.691266 5.374713 5.056473 17 H 5.665466 6.804872 6.596602 5.181134 4.480578 18 C 5.414071 6.275545 5.724788 4.241920 3.992759 19 H 4.574267 5.501451 5.104158 3.687833 3.249591 20 H 6.352513 7.259140 6.744319 5.283461 4.987281 21 C 5.724788 6.275545 5.414071 3.992759 4.241920 22 H 5.104158 5.501451 4.574267 3.249591 3.687833 23 H 6.744319 7.259140 6.352513 4.987281 5.283461 6 7 8 9 10 6 H 0.000000 7 H 2.745953 0.000000 8 O 2.935051 4.563466 0.000000 9 O 4.563466 2.935051 4.446799 0.000000 10 C 3.796285 4.288166 6.518236 6.994791 0.000000 11 C 3.258648 4.284612 6.090023 7.044225 1.342081 12 H 4.356001 5.073111 6.825463 7.585306 1.100325 13 H 3.455178 5.071992 6.047704 7.674709 2.133914 14 C 4.288166 3.796285 6.994791 6.518236 1.448164 15 C 4.284612 3.258648 7.044225 6.090023 2.425416 16 H 5.073111 4.356001 7.585306 6.825463 2.185570 17 H 5.071992 3.455178 7.674709 6.047704 3.438679 18 C 3.820339 3.227348 6.652173 6.122384 2.896314 19 H 3.505039 2.468319 6.107369 5.222211 3.683237 20 H 4.856872 4.170492 7.661895 6.976425 3.682608 21 C 3.227348 3.820339 6.122384 6.652173 2.486885 22 H 2.468319 3.505039 5.222211 6.107369 3.209411 23 H 4.170492 4.856872 6.976425 7.661895 3.208401 11 12 13 14 15 11 C 0.000000 12 H 2.137947 0.000000 13 H 1.101318 2.496426 0.000000 14 C 2.425416 2.185570 3.438679 0.000000 15 C 2.818370 3.392764 3.919610 1.342081 0.000000 16 H 3.392764 2.462427 4.312247 1.100325 2.137947 17 H 3.919610 4.312247 5.020789 2.133914 1.101318 18 C 2.546633 3.995225 3.527389 2.486885 1.481861 19 H 3.294752 4.756895 4.197545 3.209411 2.121173 20 H 3.294790 4.754351 4.194305 3.208401 2.120385 21 C 1.481861 3.494872 2.191135 2.896314 2.546633 22 H 2.121173 4.132162 2.509272 3.683237 3.294752 23 H 2.120385 4.128852 2.502570 3.682608 3.294790 16 17 18 19 20 16 H 0.000000 17 H 2.496426 0.000000 18 C 3.494872 2.191135 0.000000 19 H 4.132162 2.509272 1.125935 0.000000 20 H 4.128852 2.502570 1.125536 1.801696 0.000000 21 C 3.995225 3.527389 1.521953 2.167961 2.168201 22 H 4.756895 4.197545 2.167961 2.255211 2.887033 23 H 4.754351 4.194305 2.168201 2.887033 2.256486 21 22 23 21 C 0.000000 22 H 1.125935 0.000000 23 H 1.125536 1.801696 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032829 -2.625367 1.137037 2 8 0 -0.124487 -3.453925 0.000000 3 6 0 -0.032829 -2.625367 -1.137037 4 6 0 0.124328 -1.210650 -0.674054 5 6 0 0.124328 -1.210650 0.674054 6 1 0 0.214713 -0.377738 -1.372976 7 1 0 0.214713 -0.377738 1.372976 8 8 0 -0.092501 -3.170036 -2.223399 9 8 0 -0.092501 -3.170036 2.223399 10 6 0 -1.237627 3.069206 -0.724082 11 6 0 -0.101740 2.865306 -1.409185 12 1 0 -2.197919 3.246329 -1.231214 13 1 0 -0.087265 2.870852 -2.510395 14 6 0 -1.237627 3.069206 0.724082 15 6 0 -0.101740 2.865306 1.409185 16 1 0 -2.197919 3.246329 1.231214 17 1 0 -0.087265 2.870852 2.510395 18 6 0 1.210012 2.630686 0.760976 19 1 0 1.609476 1.643902 1.127605 20 1 0 1.926096 3.417559 1.128243 21 6 0 1.210012 2.630686 -0.760976 22 1 0 1.609476 1.643902 -1.127605 23 1 0 1.926096 3.417559 -1.128243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2812096 0.3456243 0.3034271 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.8086185301 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001585 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=5.42D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946580012142E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073403 -0.000119237 -0.000093901 2 8 -0.000089853 0.000211884 0.000000000 3 6 0.000073403 -0.000119237 0.000093901 4 6 -0.000019954 0.000029091 -0.000906740 5 6 -0.000019954 0.000029091 0.000906740 6 1 -0.000013282 -0.000061603 -0.000426889 7 1 -0.000013282 -0.000061603 0.000426889 8 8 -0.000021568 0.000039635 0.000170568 9 8 -0.000021568 0.000039635 -0.000170568 10 6 -0.000019923 -0.000017860 0.000006179 11 6 -0.000007117 -0.000013940 0.000031016 12 1 0.000004040 0.000012992 0.000003228 13 1 -0.000002195 -0.000025020 -0.000017842 14 6 -0.000019923 -0.000017860 -0.000006179 15 6 -0.000007117 -0.000013940 -0.000031016 16 1 0.000004040 0.000012992 -0.000003228 17 1 -0.000002195 -0.000025020 0.000017842 18 6 0.000062113 0.000018830 -0.000129989 19 1 -0.000005418 0.000057602 0.000042379 20 1 -0.000005171 -0.000026430 -0.000077088 21 6 0.000062113 0.000018830 0.000129989 22 1 -0.000005418 0.000057602 -0.000042379 23 1 -0.000005171 -0.000026430 0.000077088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906740 RMS 0.000181115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100023 RMS 0.000127618 Search for a local minimum. Step number 36 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 31 32 33 34 35 36 DE= -1.94D-05 DEPred=-1.47D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 3.9601D-01 7.1861D-01 Trust test= 1.31D+00 RLast= 2.40D-01 DXMaxT set to 3.96D-01 ITU= 1 -1 1 -1 1 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00044 0.00091 0.00546 0.00704 0.00782 Eigenvalues --- 0.00991 0.01123 0.01341 0.01444 0.01540 Eigenvalues --- 0.01613 0.01897 0.01918 0.02094 0.02108 Eigenvalues --- 0.02384 0.02577 0.03668 0.04126 0.04614 Eigenvalues --- 0.04722 0.04945 0.05908 0.06278 0.07403 Eigenvalues --- 0.07743 0.08692 0.10617 0.15969 0.15994 Eigenvalues --- 0.15999 0.16000 0.16059 0.18247 0.20867 Eigenvalues --- 0.22000 0.22585 0.24604 0.25000 0.25774 Eigenvalues --- 0.30047 0.30805 0.30950 0.31217 0.32890 Eigenvalues --- 0.33115 0.33491 0.33493 0.33521 0.33550 Eigenvalues --- 0.33791 0.33988 0.34629 0.35037 0.38168 Eigenvalues --- 0.41126 0.42921 0.49046 0.53578 0.64927 Eigenvalues --- 0.80157 0.96567 1.11294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.23833259D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.65346 -8.16732 0.05165 4.11667 -0.65446 Iteration 1 RMS(Cart)= 0.04581735 RMS(Int)= 0.00144225 Iteration 2 RMS(Cart)= 0.00227103 RMS(Int)= 0.00070621 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00070621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070621 ClnCor: largest displacement from symmetrization is 1.30D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66429 -0.00018 -0.00052 -0.00020 -0.00033 2.66396 R2 2.82858 -0.00006 0.00031 -0.00027 -0.00011 2.82847 R3 2.29927 -0.00017 -0.00001 -0.00001 -0.00002 2.29925 R4 2.66429 -0.00018 -0.00052 -0.00020 -0.00033 2.66396 R5 2.82858 -0.00006 0.00031 -0.00027 -0.00011 2.82847 R6 2.29927 -0.00017 -0.00001 -0.00001 -0.00002 2.29925 R7 2.54756 0.00110 0.00099 0.00038 0.00051 2.54806 R8 2.06180 0.00016 0.00002 0.00023 0.00001 2.06181 R9 2.06180 0.00016 0.00002 0.00023 0.00001 2.06181 R10 4.66445 0.00002 0.02805 -0.02679 0.00130 4.66574 R11 4.66445 0.00002 0.02805 -0.02679 0.00130 4.66574 R12 2.53617 0.00001 -0.00021 0.00028 0.00010 2.53627 R13 2.07931 -0.00001 0.00003 -0.00006 -0.00003 2.07928 R14 2.73663 -0.00002 -0.00028 0.00040 0.00017 2.73680 R15 2.08119 0.00002 -0.00004 0.00011 0.00007 2.08126 R16 2.80031 0.00003 0.00002 0.00026 0.00025 2.80056 R17 2.53617 0.00001 -0.00021 0.00028 0.00010 2.53627 R18 2.07931 -0.00001 0.00003 -0.00006 -0.00003 2.07928 R19 2.08119 0.00002 -0.00004 0.00011 0.00007 2.08126 R20 2.80031 0.00003 0.00002 0.00026 0.00025 2.80056 R21 2.12771 0.00000 -0.00021 0.00006 -0.00003 2.12768 R22 2.12695 -0.00005 -0.00025 0.00026 0.00001 2.12696 R23 2.87607 -0.00005 -0.00055 0.00010 -0.00014 2.87593 R24 2.12771 0.00000 -0.00021 0.00006 -0.00003 2.12768 R25 2.12695 -0.00005 -0.00025 0.00026 0.00001 2.12696 A1 1.88895 0.00009 0.00049 0.00004 0.00012 1.88908 A2 2.04183 -0.00009 -0.00005 -0.00013 0.00003 2.04186 A3 2.35240 0.00000 -0.00044 0.00008 -0.00015 2.35225 A4 1.87634 0.00020 -0.00015 0.00007 0.00007 1.87641 A5 1.88895 0.00009 0.00049 0.00004 0.00012 1.88908 A6 2.04183 -0.00009 -0.00005 -0.00013 0.00003 2.04186 A7 2.35240 0.00000 -0.00044 0.00008 -0.00015 2.35225 A8 1.88526 -0.00019 -0.00042 -0.00008 -0.00016 1.88511 A9 2.13185 0.00001 -0.00323 -0.00028 -0.00125 2.13061 A10 2.26607 0.00018 0.00365 0.00036 0.00140 2.26747 A11 1.88526 -0.00019 -0.00042 -0.00008 -0.00016 1.88511 A12 2.13185 0.00001 -0.00323 -0.00028 -0.00125 2.13061 A13 2.26607 0.00018 0.00365 0.00036 0.00140 2.26747 A14 2.22482 -0.00034 0.05430 -0.00390 0.04661 2.27142 A15 2.22482 -0.00034 0.05430 -0.00390 0.04661 2.27142 A16 2.12684 0.00000 0.00004 -0.00005 -0.00003 2.12681 A17 2.10654 -0.00001 -0.00016 0.00012 0.00000 2.10653 A18 2.04980 0.00000 0.00012 -0.00006 0.00004 2.04983 A19 2.11857 -0.00002 -0.00014 0.00010 -0.00003 2.11854 A20 2.15311 0.00001 0.00030 -0.00029 -0.00003 2.15308 A21 2.01147 0.00000 -0.00016 0.00020 0.00006 2.01153 A22 2.10654 -0.00001 -0.00016 0.00012 0.00000 2.10653 A23 2.04980 0.00000 0.00012 -0.00006 0.00004 2.04983 A24 2.12684 0.00000 0.00004 -0.00005 -0.00003 2.12681 A25 2.11857 -0.00002 -0.00014 0.00010 -0.00003 2.11854 A26 2.15311 0.00001 0.00030 -0.00029 -0.00003 2.15308 A27 2.01147 0.00000 -0.00016 0.00020 0.00006 2.01153 A28 1.88639 -0.00010 -0.00133 0.00111 0.00023 1.88662 A29 1.88574 0.00007 0.00026 0.00002 0.00014 1.88588 A30 2.02353 0.00000 -0.00013 0.00018 0.00003 2.02357 A31 1.85536 -0.00002 -0.00016 0.00012 0.00014 1.85550 A32 1.90247 0.00014 0.00164 -0.00119 -0.00027 1.90220 A33 1.90319 -0.00009 -0.00031 -0.00022 -0.00027 1.90292 A34 2.15281 -0.00003 0.03860 -0.01281 0.02517 2.17798 A35 2.02353 0.00000 -0.00013 0.00018 0.00003 2.02357 A36 1.88639 -0.00010 -0.00133 0.00111 0.00023 1.88662 A37 1.88574 0.00007 0.00026 0.00002 0.00014 1.88588 A38 1.90247 0.00014 0.00164 -0.00119 -0.00027 1.90220 A39 1.90319 -0.00009 -0.00031 -0.00022 -0.00027 1.90292 A40 1.85536 -0.00002 -0.00016 0.00012 0.00014 1.85550 A41 2.15281 -0.00003 0.03860 -0.01281 0.02517 2.17798 D1 -0.00046 0.00001 0.00004 0.00017 0.00021 -0.00025 D2 -3.14106 0.00000 -0.00040 0.00047 0.00008 -3.14098 D3 0.00029 -0.00001 -0.00002 -0.00011 -0.00013 0.00016 D4 3.13957 0.00000 -0.00102 0.00102 0.00000 3.13957 D5 3.14063 0.00000 0.00052 -0.00049 0.00004 3.14067 D6 -0.00326 0.00001 -0.00047 0.00064 0.00016 -0.00310 D7 0.00046 -0.00001 -0.00004 -0.00017 -0.00021 0.00025 D8 3.14106 0.00000 0.00040 -0.00047 -0.00008 3.14098 D9 -0.00029 0.00001 0.00002 0.00011 0.00013 -0.00016 D10 -3.13957 0.00000 0.00102 -0.00102 0.00000 -3.13957 D11 -3.14063 0.00000 -0.00052 0.00049 -0.00004 -3.14067 D12 0.00326 -0.00001 0.00047 -0.00064 -0.00016 0.00310 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13905 -0.00001 0.00113 -0.00124 -0.00013 -3.13919 D15 3.13905 0.00001 -0.00113 0.00124 0.00013 3.13919 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.50531 0.00000 -0.14262 0.00652 -0.13612 -2.64143 D18 0.63913 -0.00001 -0.14136 0.00514 -0.13627 0.50286 D19 2.50531 0.00000 0.14262 -0.00652 0.13612 2.64143 D20 -0.63913 0.00001 0.14136 -0.00514 0.13627 -0.50286 D21 -1.71708 0.00015 0.10601 -0.00731 0.10020 -1.61689 D22 1.71708 -0.00015 -0.10601 0.00731 -0.10020 1.61689 D23 0.00353 0.00000 0.00038 -0.00087 -0.00056 0.00298 D24 3.13592 0.00001 0.00085 -0.00038 0.00041 3.13633 D25 -3.13307 0.00003 0.00048 -0.00131 -0.00103 -3.13409 D26 -0.00068 0.00004 0.00096 -0.00082 -0.00006 -0.00074 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13681 -0.00003 -0.00010 0.00043 0.00045 3.13726 D29 -3.13681 0.00003 0.00010 -0.00043 -0.00045 -3.13726 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00065 -0.00004 -0.00092 0.00079 0.00006 0.00071 D32 2.14157 0.00007 0.00010 0.00023 -0.00008 2.14149 D33 -2.14071 0.00003 -0.00063 0.00094 0.00028 -2.14043 D34 3.13355 -0.00003 -0.00047 0.00125 0.00097 3.13452 D35 -1.00871 0.00007 0.00055 0.00069 0.00083 -1.00788 D36 0.99220 0.00004 -0.00018 0.00141 0.00119 0.99338 D37 3.13307 -0.00003 -0.00048 0.00131 0.00103 3.13409 D38 0.00068 -0.00004 -0.00096 0.00082 0.00006 0.00074 D39 -0.00353 0.00000 -0.00038 0.00087 0.00056 -0.00298 D40 -3.13592 -0.00001 -0.00085 0.00038 -0.00041 -3.13633 D41 -2.14157 -0.00007 -0.00010 -0.00023 0.00008 -2.14149 D42 2.14071 -0.00003 0.00063 -0.00094 -0.00028 2.14043 D43 -0.00065 0.00004 0.00092 -0.00079 -0.00006 -0.00071 D44 1.00871 -0.00007 -0.00055 -0.00069 -0.00083 1.00788 D45 -0.99220 -0.00004 0.00018 -0.00141 -0.00119 -0.99338 D46 -3.13355 0.00003 0.00047 -0.00125 -0.00097 -3.13452 D47 0.74334 -0.00008 0.01687 -0.00755 0.00954 0.75288 D48 2.76419 -0.00005 0.01645 -0.00693 0.00988 2.77407 D49 -1.46986 -0.00010 0.01684 -0.00773 0.00951 -1.46035 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13243 0.00002 0.00054 -0.00065 -0.00012 -2.13256 D52 2.13214 0.00001 0.00001 -0.00003 0.00000 2.13214 D53 2.13243 -0.00002 -0.00054 0.00065 0.00012 2.13256 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01861 -0.00001 -0.00054 0.00063 0.00012 -2.01849 D56 -2.13214 -0.00001 -0.00001 0.00003 0.00000 -2.13214 D57 2.01861 0.00001 0.00054 -0.00063 -0.00012 2.01849 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.74334 0.00008 -0.01687 0.00755 -0.00954 -0.75288 D60 1.46986 0.00010 -0.01684 0.00773 -0.00951 1.46035 D61 -2.76419 0.00005 -0.01645 0.00693 -0.00988 -2.77407 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.224490 0.001800 NO RMS Displacement 0.045712 0.001200 NO Predicted change in Energy=-2.992009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018464 -0.831050 0.000286 2 8 0 0.213203 -1.641449 -1.136641 3 6 0 0.018464 -0.831050 -2.273568 4 6 0 -0.313775 0.553071 -1.810829 5 6 0 -0.313775 0.553071 -0.462453 6 1 0 -0.511052 1.366309 -2.510932 7 1 0 -0.511052 1.366309 0.237650 8 8 0 0.147130 -1.363661 -3.359916 9 8 0 0.147130 -1.363661 1.086634 10 6 0 -3.348043 3.888093 -1.860768 11 6 0 -2.232237 4.182892 -2.545894 12 1 0 -4.293178 3.642759 -2.367928 13 1 0 -2.221238 4.193092 -3.647146 14 6 0 -3.348043 3.888093 -0.412514 15 6 0 -2.232237 4.182892 0.272612 16 1 0 -4.293178 3.642759 0.094646 17 1 0 -2.221238 4.193092 1.373864 18 6 0 -0.944017 4.524188 -0.375702 19 1 0 -0.165059 3.798440 -0.009361 20 1 0 -0.627178 5.539952 -0.008718 21 6 0 -0.944017 4.524188 -1.897580 22 1 0 -0.165059 3.798440 -2.263921 23 1 0 -0.627178 5.539952 -2.264564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409706 0.000000 3 C 2.273854 1.409706 0.000000 4 C 2.303543 2.355451 1.496763 0.000000 5 C 1.496763 2.355451 2.303543 1.348376 0.000000 6 H 3.378608 3.385238 2.272690 1.091064 2.212814 7 H 2.272690 3.385238 3.378608 2.212814 1.091064 8 O 3.404583 2.241536 1.216710 2.507183 3.504510 9 O 1.216710 2.241536 3.404583 3.504510 2.507183 10 C 6.088284 6.616848 5.811548 4.509064 4.720640 11 C 6.057087 6.472181 5.502675 4.170902 4.604001 12 H 6.649336 7.053112 6.214027 5.068746 5.386340 13 H 6.600154 6.802280 5.669655 4.501137 5.199081 14 C 5.811548 6.616848 6.088284 4.720640 4.509064 15 C 5.502675 6.472181 6.057087 4.604001 4.170902 16 H 6.214027 7.053112 6.649336 5.386340 5.068746 17 H 5.669655 6.802280 6.600154 5.199081 4.501137 18 C 5.454018 6.319277 5.762537 4.269258 4.021753 19 H 4.633137 5.568324 5.156791 3.714812 3.280218 20 H 6.403640 7.317852 6.792353 5.311761 5.017278 21 C 5.762537 6.319277 5.454018 4.021753 4.269258 22 H 5.156791 5.568324 4.633137 3.280218 3.714812 23 H 6.792353 7.317852 6.403640 5.017278 5.311761 6 7 8 9 10 6 H 0.000000 7 H 2.748583 0.000000 8 O 2.933721 4.563817 0.000000 9 O 4.563817 2.933721 4.446551 0.000000 10 C 3.851055 4.337196 6.484181 6.963070 0.000000 11 C 3.301036 4.317839 6.090014 7.044210 1.342135 12 H 4.416690 5.125986 6.764955 7.530908 1.100309 13 H 3.493768 5.099713 6.047245 7.674330 2.133978 14 C 4.337196 3.851055 6.963070 6.484181 1.448254 15 C 4.317839 3.301036 7.044210 6.090014 2.425539 16 H 5.125986 4.416690 7.530908 6.764955 2.185661 17 H 5.099713 3.493768 7.674330 6.047245 3.438831 18 C 3.836517 3.245898 6.690508 6.164072 2.896443 19 H 3.506113 2.469005 6.162059 5.286393 3.683359 20 H 4.867633 4.182520 7.712973 7.032725 3.682640 21 C 3.245898 3.836517 6.164072 6.690508 2.487030 22 H 2.469005 3.506113 5.286393 6.162059 3.209667 23 H 4.182520 4.867633 7.032725 7.712973 3.208551 11 12 13 14 15 11 C 0.000000 12 H 2.137965 0.000000 13 H 1.101354 2.496438 0.000000 14 C 2.425539 2.185661 3.438831 0.000000 15 C 2.818505 3.392885 3.919786 1.342135 0.000000 16 H 3.392885 2.462574 4.312402 1.100309 2.137965 17 H 3.919786 4.312402 5.021009 2.133978 1.101354 18 C 2.546710 3.995343 3.527501 2.487030 1.481994 19 H 3.294697 4.756936 4.197273 3.209667 2.121447 20 H 3.294706 4.754447 4.194426 3.208551 2.120607 21 C 1.481994 3.495000 2.191323 2.896443 2.546710 22 H 2.121447 4.132363 2.509369 3.683359 3.294697 23 H 2.120607 4.129114 2.503316 3.682640 3.294706 16 17 18 19 20 16 H 0.000000 17 H 2.496438 0.000000 18 C 3.495000 2.191323 0.000000 19 H 4.132363 2.509369 1.125917 0.000000 20 H 4.129114 2.503316 1.125540 1.801782 0.000000 21 C 3.995343 3.527501 1.521879 2.167685 2.167940 22 H 4.756936 4.197273 2.167685 2.254561 2.886582 23 H 4.754447 4.194426 2.167940 2.886582 2.255845 21 22 23 21 C 0.000000 22 H 1.125917 0.000000 23 H 1.125540 1.801782 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024313 -2.628697 1.136927 2 8 0 -0.164229 -3.450337 0.000000 3 6 0 -0.024313 -2.628697 -1.136927 4 6 0 0.214994 -1.225520 -0.674188 5 6 0 0.214994 -1.225520 0.674188 6 1 0 0.353695 -0.400270 -1.374291 7 1 0 0.353695 -0.400270 1.374291 8 8 0 -0.115644 -3.168963 -2.223275 9 8 0 -0.115644 -3.168963 2.223275 10 6 0 -1.261877 3.034528 -0.724127 11 6 0 -0.120096 2.866401 -1.409253 12 1 0 -2.227292 3.180959 -1.231287 13 1 0 -0.105970 2.871449 -2.510505 14 6 0 -1.261877 3.034528 0.724127 15 6 0 -0.120096 2.866401 1.409253 16 1 0 -2.227292 3.180959 1.231287 17 1 0 -0.105970 2.871449 2.510505 18 6 0 1.198484 2.673162 0.760939 19 1 0 1.628954 1.699417 1.127280 20 1 0 1.889518 3.482258 1.127923 21 6 0 1.198484 2.673162 -0.760939 22 1 0 1.628954 1.699417 -1.127280 23 1 0 1.889518 3.482258 -1.127923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2740705 0.3447221 0.3031361 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.5066802057 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002315 Ang= -0.27 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 25 Cut=1.00D-07 Err=8.37D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946455520249E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031981 -0.000113420 -0.000003556 2 8 -0.000014009 0.000036849 0.000000000 3 6 0.000031981 -0.000113420 0.000003556 4 6 0.000026710 0.000120629 -0.000568570 5 6 0.000026710 0.000120629 0.000568570 6 1 -0.000072575 -0.000057196 -0.000297694 7 1 -0.000072575 -0.000057196 0.000297694 8 8 -0.000009178 0.000022576 0.000118066 9 8 -0.000009178 0.000022576 -0.000118066 10 6 0.000087470 0.000014589 0.000051971 11 6 0.000023941 -0.000050162 0.000096155 12 1 -0.000001206 0.000015258 0.000003818 13 1 -0.000002736 0.000003786 0.000023965 14 6 0.000087470 0.000014589 -0.000051971 15 6 0.000023941 -0.000050162 -0.000096155 16 1 -0.000001206 0.000015258 -0.000003818 17 1 -0.000002736 0.000003786 -0.000023965 18 6 -0.000038386 0.000010588 -0.000064333 19 1 -0.000025913 0.000057025 0.000085229 20 1 -0.000013103 -0.000042097 -0.000042699 21 6 -0.000038386 0.000010588 0.000064333 22 1 -0.000025913 0.000057025 -0.000085229 23 1 -0.000013103 -0.000042097 0.000042699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568570 RMS 0.000121504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747008 RMS 0.000091872 Search for a local minimum. Step number 37 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 34 35 36 37 DE= 1.24D-05 DEPred=-2.99D-05 R=-4.16D-01 Trust test=-4.16D-01 RLast= 3.17D-01 DXMaxT set to 1.98D-01 ITU= -1 1 -1 1 -1 1 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00017 0.00082 0.00551 0.00618 0.00721 Eigenvalues --- 0.00991 0.01124 0.01342 0.01454 0.01546 Eigenvalues --- 0.01614 0.01884 0.01911 0.02094 0.02108 Eigenvalues --- 0.02375 0.02563 0.03708 0.04115 0.04594 Eigenvalues --- 0.04710 0.04990 0.05991 0.06353 0.07659 Eigenvalues --- 0.07742 0.08504 0.10681 0.15969 0.15985 Eigenvalues --- 0.15999 0.16000 0.16058 0.18274 0.20667 Eigenvalues --- 0.22000 0.22581 0.24541 0.24631 0.25000 Eigenvalues --- 0.30010 0.30707 0.30950 0.31216 0.31970 Eigenvalues --- 0.32890 0.33376 0.33491 0.33521 0.33550 Eigenvalues --- 0.33814 0.33952 0.34590 0.35213 0.38440 Eigenvalues --- 0.40788 0.42921 0.44276 0.53579 0.65603 Eigenvalues --- 0.72795 0.96567 1.09679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.42673126D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01426 4.73129 -7.82900 -3.82260 5.90605 Maximum step size ( 0.198) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.06254513 RMS(Int)= 0.01706748 Iteration 2 RMS(Cart)= 0.02847727 RMS(Int)= 0.00448255 Iteration 3 RMS(Cart)= 0.00083421 RMS(Int)= 0.00445927 Iteration 4 RMS(Cart)= 0.00000241 RMS(Int)= 0.00445927 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00445927 ClnCor: largest displacement from symmetrization is 1.06D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66396 -0.00006 -0.00032 -0.00004 0.00205 2.66601 R2 2.82847 0.00005 0.00039 0.00005 -0.00048 2.82799 R3 2.29925 -0.00012 -0.00015 0.00006 -0.00009 2.29916 R4 2.66396 -0.00006 -0.00032 -0.00004 0.00205 2.66601 R5 2.82847 0.00005 0.00039 0.00005 -0.00048 2.82799 R6 2.29925 -0.00012 -0.00015 0.00006 -0.00009 2.29916 R7 2.54806 0.00075 0.00056 0.00033 -0.00436 2.54370 R8 2.06181 0.00012 -0.00001 -0.00011 -0.00156 2.06026 R9 2.06181 0.00012 -0.00001 -0.00011 -0.00156 2.06026 R10 4.66574 0.00002 0.05257 -0.01355 0.03924 4.70498 R11 4.66574 0.00002 0.05257 -0.01355 0.03924 4.70498 R12 2.53627 -0.00011 -0.00010 -0.00011 -0.00006 2.53621 R13 2.07928 0.00000 0.00002 -0.00007 -0.00004 2.07924 R14 2.73680 -0.00012 0.00003 -0.00028 0.00003 2.73684 R15 2.08126 -0.00002 -0.00003 -0.00006 -0.00009 2.08117 R16 2.80056 -0.00011 -0.00031 0.00015 -0.00029 2.80027 R17 2.53627 -0.00011 -0.00010 -0.00011 -0.00006 2.53621 R18 2.07928 0.00000 0.00002 -0.00007 -0.00004 2.07924 R19 2.08126 -0.00002 -0.00003 -0.00006 -0.00009 2.08117 R20 2.80056 -0.00011 -0.00031 0.00015 -0.00029 2.80027 R21 2.12768 -0.00002 -0.00027 0.00013 0.00059 2.12826 R22 2.12696 -0.00006 0.00007 -0.00013 -0.00006 2.12690 R23 2.87593 -0.00002 -0.00063 0.00055 0.00191 2.87784 R24 2.12768 -0.00002 -0.00027 0.00013 0.00059 2.12826 R25 2.12696 -0.00006 0.00007 -0.00013 -0.00006 2.12690 A1 1.88908 0.00008 0.00023 0.00020 -0.00209 1.88698 A2 2.04186 -0.00008 0.00010 -0.00014 0.00122 2.04308 A3 2.35225 -0.00001 -0.00033 -0.00006 0.00088 2.35313 A4 1.87641 0.00010 0.00002 -0.00016 0.00077 1.87718 A5 1.88908 0.00008 0.00023 0.00020 -0.00209 1.88698 A6 2.04186 -0.00008 0.00010 -0.00014 0.00122 2.04308 A7 2.35225 -0.00001 -0.00033 -0.00006 0.00088 2.35313 A8 1.88511 -0.00013 -0.00024 -0.00012 0.00171 1.88681 A9 2.13061 -0.00001 -0.00293 0.00006 0.01101 2.14162 A10 2.26747 0.00014 0.00316 0.00007 -0.01273 2.25475 A11 1.88511 -0.00013 -0.00024 -0.00012 0.00171 1.88681 A12 2.13061 -0.00001 -0.00293 0.00006 0.01101 2.14162 A13 2.26747 0.00014 0.00316 0.00007 -0.01273 2.25475 A14 2.27142 -0.00026 0.10475 -0.00104 0.07857 2.35000 A15 2.27142 -0.00026 0.10475 -0.00104 0.07857 2.35000 A16 2.12681 0.00000 -0.00011 0.00007 -0.00016 2.12665 A17 2.10653 0.00000 -0.00014 0.00014 0.00024 2.10677 A18 2.04983 0.00000 0.00024 -0.00020 -0.00008 2.04976 A19 2.11854 -0.00001 -0.00015 0.00010 0.00005 2.11859 A20 2.15308 0.00001 0.00010 -0.00004 -0.00011 2.15297 A21 2.01153 -0.00001 0.00005 -0.00006 0.00007 2.01160 A22 2.10653 0.00000 -0.00014 0.00014 0.00024 2.10677 A23 2.04983 0.00000 0.00024 -0.00020 -0.00008 2.04976 A24 2.12681 0.00000 -0.00011 0.00007 -0.00016 2.12665 A25 2.11854 -0.00001 -0.00015 0.00010 0.00005 2.11859 A26 2.15308 0.00001 0.00010 -0.00004 -0.00011 2.15297 A27 2.01153 -0.00001 0.00005 -0.00006 0.00007 2.01160 A28 1.88662 -0.00009 -0.00010 -0.00042 0.00208 1.88871 A29 1.88588 0.00004 0.00028 -0.00024 -0.00082 1.88506 A30 2.02357 -0.00002 0.00004 -0.00009 -0.00013 2.02344 A31 1.85550 -0.00002 -0.00072 0.00052 0.00090 1.85640 A32 1.90220 0.00013 0.00025 0.00085 -0.00316 1.89904 A33 1.90292 -0.00005 0.00018 -0.00055 0.00125 1.90416 A34 2.17798 -0.00003 0.07723 -0.00619 0.06675 2.24473 A35 2.02357 -0.00002 0.00004 -0.00009 -0.00013 2.02344 A36 1.88662 -0.00009 -0.00010 -0.00042 0.00208 1.88871 A37 1.88588 0.00004 0.00028 -0.00024 -0.00082 1.88506 A38 1.90220 0.00013 0.00025 0.00085 -0.00316 1.89904 A39 1.90292 -0.00005 0.00018 -0.00055 0.00125 1.90416 A40 1.85550 -0.00002 -0.00072 0.00052 0.00090 1.85640 A41 2.17798 -0.00003 0.07723 -0.00619 0.06675 2.24473 D1 -0.00025 0.00000 -0.00060 0.00058 -0.00016 -0.00042 D2 -3.14098 -0.00001 -0.00047 0.00033 -0.00037 -3.14135 D3 0.00016 0.00000 0.00038 -0.00036 0.00010 0.00026 D4 3.13957 -0.00001 -0.00023 -0.00033 -0.00105 3.13852 D5 3.14067 0.00001 0.00020 -0.00005 0.00036 3.14103 D6 -0.00310 -0.00001 -0.00040 -0.00001 -0.00080 -0.00390 D7 0.00025 0.00000 0.00060 -0.00058 0.00016 0.00042 D8 3.14098 0.00001 0.00047 -0.00033 0.00037 3.14135 D9 -0.00016 0.00000 -0.00038 0.00036 -0.00010 -0.00026 D10 -3.13957 0.00001 0.00023 0.00033 0.00105 -3.13852 D11 -3.14067 -0.00001 -0.00020 0.00005 -0.00036 -3.14103 D12 0.00310 0.00001 0.00040 0.00001 0.00080 0.00390 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13919 0.00002 0.00071 -0.00004 0.00121 -3.13797 D15 3.13919 -0.00002 -0.00071 0.00004 -0.00121 3.13797 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.64143 0.00002 -0.29919 0.00358 -0.29444 -2.93588 D18 0.50286 0.00004 -0.29841 0.00354 -0.29306 0.20981 D19 2.64143 -0.00002 0.29919 -0.00358 0.29444 2.93588 D20 -0.50286 -0.00004 0.29841 -0.00354 0.29306 -0.20981 D21 -1.61689 0.00011 0.22258 -0.00228 0.22797 -1.38892 D22 1.61689 -0.00011 -0.22258 0.00228 -0.22797 1.38892 D23 0.00298 0.00000 0.00081 -0.00097 -0.00053 0.00245 D24 3.13633 -0.00001 0.00174 -0.00121 0.00016 3.13649 D25 -3.13409 0.00003 0.00117 -0.00129 -0.00129 -3.13538 D26 -0.00074 0.00002 0.00211 -0.00153 -0.00060 -0.00133 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13726 -0.00003 -0.00035 0.00031 0.00073 3.13799 D29 -3.13726 0.00003 0.00035 -0.00031 -0.00073 -3.13799 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00071 -0.00002 -0.00202 0.00146 0.00057 0.00128 D32 2.14149 0.00006 -0.00175 0.00217 -0.00203 2.13946 D33 -2.14043 0.00002 -0.00250 0.00244 -0.00033 -2.14077 D34 3.13452 -0.00003 -0.00114 0.00124 0.00122 3.13574 D35 -1.00788 0.00005 -0.00087 0.00195 -0.00138 -1.00926 D36 0.99338 0.00001 -0.00162 0.00222 0.00032 0.99370 D37 3.13409 -0.00003 -0.00117 0.00129 0.00129 3.13538 D38 0.00074 -0.00002 -0.00211 0.00153 0.00060 0.00133 D39 -0.00298 0.00000 -0.00081 0.00097 0.00053 -0.00245 D40 -3.13633 0.00001 -0.00174 0.00121 -0.00016 -3.13649 D41 -2.14149 -0.00006 0.00175 -0.00217 0.00203 -2.13946 D42 2.14043 -0.00002 0.00250 -0.00244 0.00033 2.14077 D43 -0.00071 0.00002 0.00202 -0.00146 -0.00057 -0.00128 D44 1.00788 -0.00005 0.00087 -0.00195 0.00138 1.00926 D45 -0.99338 -0.00001 0.00162 -0.00222 -0.00032 -0.99370 D46 -3.13452 0.00003 0.00114 -0.00124 -0.00122 -3.13574 D47 0.75288 -0.00004 0.03257 -0.00171 0.03228 0.78516 D48 2.77407 -0.00004 0.03248 -0.00193 0.03280 2.80687 D49 -1.46035 -0.00004 0.03243 -0.00187 0.03314 -1.42721 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13256 0.00003 -0.00009 -0.00005 -0.00016 -2.13272 D52 2.13214 0.00001 0.00054 -0.00082 -0.00018 2.13196 D53 2.13256 -0.00003 0.00009 0.00005 0.00016 2.13272 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01849 -0.00002 0.00063 -0.00078 -0.00002 -2.01851 D56 -2.13214 -0.00001 -0.00054 0.00082 0.00018 -2.13196 D57 2.01849 0.00002 -0.00063 0.00078 0.00002 2.01851 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.75288 0.00004 -0.03257 0.00171 -0.03228 -0.78516 D60 1.46035 0.00004 -0.03243 0.00187 -0.03314 1.42721 D61 -2.77407 0.00004 -0.03248 0.00193 -0.03280 -2.80687 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.452461 0.001800 NO RMS Displacement 0.084314 0.001200 NO Predicted change in Energy=-9.183557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031685 -0.868513 0.001482 2 8 0 0.055758 -1.697588 -1.136641 3 6 0 -0.031685 -0.868513 -2.274764 4 6 0 -0.180292 0.546104 -1.809674 5 6 0 -0.180292 0.546104 -0.463608 6 1 0 -0.271620 1.386181 -2.498552 7 1 0 -0.271620 1.386181 0.225270 8 8 0 0.025949 -1.412475 -3.361528 9 8 0 0.025949 -1.412475 1.088246 10 6 0 -3.355114 3.865653 -1.860777 11 6 0 -2.247887 4.190516 -2.546163 12 1 0 -4.293077 3.594119 -2.367850 13 1 0 -2.237033 4.199788 -3.647377 14 6 0 -3.355114 3.865653 -0.412505 15 6 0 -2.247887 4.190516 0.272881 16 1 0 -4.293077 3.594119 0.094568 17 1 0 -2.237033 4.199788 1.374095 18 6 0 -0.969647 4.567275 -0.375197 19 1 0 -0.169725 3.862513 -0.012120 20 1 0 -0.681328 5.590991 -0.006900 21 6 0 -0.969647 4.567275 -1.898085 22 1 0 -0.169725 3.862513 -2.261162 23 1 0 -0.681328 5.590991 -2.266382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410792 0.000000 3 C 2.276246 1.410792 0.000000 4 C 2.302935 2.354325 1.496507 0.000000 5 C 1.496507 2.354325 2.302935 1.346066 0.000000 6 H 3.375113 3.386976 2.278442 1.090240 2.203422 7 H 2.278442 3.386976 3.375113 2.203422 1.090240 8 O 3.407206 2.243279 1.216664 2.507352 3.503785 9 O 1.216664 2.243279 3.407206 3.503785 2.507352 10 C 6.076637 6.565674 5.799043 4.593638 4.801144 11 C 6.082419 6.477909 5.529827 4.254304 4.679073 12 H 6.609711 6.959196 6.171160 5.149462 5.461825 13 H 6.623096 6.807329 5.695200 4.577853 5.264596 14 C 5.799043 6.565674 6.076637 4.801144 4.593638 15 C 5.529827 6.477909 6.082419 4.679073 4.254304 16 H 6.171160 6.959196 6.609711 5.461825 5.149462 17 H 5.695200 6.807329 6.623096 5.264596 4.577853 18 C 5.528965 6.393728 5.834032 4.341731 4.098868 19 H 4.733059 5.677156 5.246067 3.772252 3.347017 20 H 6.492095 7.412354 6.876804 5.380699 5.090236 21 C 5.834032 6.393728 5.528965 4.098868 4.341731 22 H 5.246067 5.677156 4.733059 3.347017 3.772252 23 H 6.876804 7.412354 6.492095 5.090236 5.380699 6 7 8 9 10 6 H 0.000000 7 H 2.723822 0.000000 8 O 2.943765 4.559182 0.000000 9 O 4.559182 2.943765 4.449774 0.000000 10 C 4.007801 4.472952 6.445345 6.927262 0.000000 11 C 3.431062 4.410302 6.101529 7.054982 1.342104 12 H 4.589573 5.269855 6.686356 7.460869 1.100286 13 H 3.619258 5.174613 6.058076 7.684055 2.133938 14 C 4.472952 4.007801 6.927262 6.445345 1.448271 15 C 4.410302 3.431062 7.054982 6.101529 2.425693 16 H 5.269855 4.589573 7.460869 6.686356 2.185607 17 H 5.174613 3.619258 7.684055 6.058076 3.438916 18 C 3.887832 3.311670 6.757721 6.236208 2.896493 19 H 3.510690 2.489770 6.251585 5.392086 3.682966 20 H 4.904754 4.231097 7.797583 7.123771 3.682767 21 C 3.311670 3.887832 6.236208 6.757721 2.486788 22 H 2.489770 3.510690 5.392086 6.251585 3.210455 23 H 4.231097 4.904754 7.123771 7.797583 3.207870 11 12 13 14 15 11 C 0.000000 12 H 2.137823 0.000000 13 H 1.101306 2.496265 0.000000 14 C 2.425693 2.185607 3.438916 0.000000 15 C 2.819045 3.392927 3.920284 1.342104 0.000000 16 H 3.392927 2.462418 4.312342 1.100286 2.137823 17 H 3.920284 4.312342 5.021471 2.133938 1.101306 18 C 2.547340 3.995358 3.528240 2.486788 1.481840 19 H 3.293587 4.756419 4.195546 3.210455 2.123103 20 H 3.295951 4.754609 4.196276 3.207870 2.119837 21 C 1.481840 3.494695 2.191195 2.896493 2.547340 22 H 2.123103 4.133454 2.511794 3.682966 3.293587 23 H 2.119837 4.128258 2.502560 3.682767 3.295951 16 17 18 19 20 16 H 0.000000 17 H 2.496265 0.000000 18 C 3.494695 2.191195 0.000000 19 H 4.133454 2.511794 1.126228 0.000000 20 H 4.128258 2.502560 1.125506 1.802609 0.000000 21 C 3.995358 3.528240 1.522888 2.166432 2.169724 22 H 4.756419 4.195546 2.166432 2.249041 2.886359 23 H 4.754609 4.196276 2.169724 2.886359 2.259483 21 22 23 21 C 0.000000 22 H 1.126228 0.000000 23 H 1.125506 1.802609 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012200 -2.642112 1.138123 2 8 0 -0.244856 -3.442663 0.000000 3 6 0 -0.012200 -2.642112 -1.138123 4 6 0 0.385321 -1.276388 -0.673033 5 6 0 0.385321 -1.276388 0.673033 6 1 0 0.618542 -0.464182 -1.361911 7 1 0 0.618542 -0.464182 1.361911 8 8 0 -0.164605 -3.167458 -2.224887 9 8 0 -0.164605 -3.167458 2.224887 10 6 0 -1.297976 2.997417 -0.724136 11 6 0 -0.150134 2.879328 -1.409522 12 1 0 -2.268959 3.100848 -1.231209 13 1 0 -0.136580 2.883806 -2.510736 14 6 0 -1.297976 2.997417 0.724136 15 6 0 -0.150134 2.879328 1.409522 16 1 0 -2.268959 3.100848 1.231209 17 1 0 -0.136580 2.883806 2.510736 18 6 0 1.175645 2.744593 0.761444 19 1 0 1.649554 1.789619 1.124521 20 1 0 1.829769 3.583190 1.129741 21 6 0 1.175645 2.744593 -0.761444 22 1 0 1.649554 1.789619 -1.124521 23 1 0 1.829769 3.583190 -1.129741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571656 0.3410714 0.3011840 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.5530960810 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002984 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 25 Cut=1.00D-07 Err=1.66D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.945187865424E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030155 -0.000209115 -0.000625624 2 8 -0.000066025 0.000612088 0.000000000 3 6 0.000030155 -0.000209115 0.000625624 4 6 0.000030572 0.000251939 -0.003236269 5 6 0.000030572 0.000251939 0.003236269 6 1 -0.000072120 -0.000336917 -0.001687086 7 1 -0.000072120 -0.000336917 0.001687086 8 8 0.000002578 0.000001634 0.000505826 9 8 0.000002578 0.000001634 -0.000505826 10 6 0.000090608 -0.000002006 0.000082703 11 6 0.000066476 -0.000144220 0.000119510 12 1 -0.000019776 0.000012762 -0.000002852 13 1 -0.000009766 0.000014095 0.000006146 14 6 0.000090608 -0.000002006 -0.000082703 15 6 0.000066476 -0.000144220 -0.000119510 16 1 -0.000019776 0.000012762 0.000002852 17 1 -0.000009766 0.000014095 -0.000006146 18 6 0.000149996 -0.000027890 -0.000749893 19 1 -0.000307056 0.000209640 0.000297998 20 1 0.000071345 -0.000075965 -0.000183048 21 6 0.000149996 -0.000027890 0.000749893 22 1 -0.000307056 0.000209640 -0.000297998 23 1 0.000071345 -0.000075965 0.000183048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236269 RMS 0.000665870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004092923 RMS 0.000491337 Search for a local minimum. Step number 38 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 22 23 25 26 29 30 31 37 38 DE= 1.27D-04 DEPred=-9.18D-05 R=-1.38D+00 Trust test=-1.38D+00 RLast= 6.93D-01 DXMaxT set to 9.90D-02 ITU= -1 -1 1 -1 1 -1 1 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00007 0.00085 0.00555 0.00587 0.00648 Eigenvalues --- 0.00991 0.01122 0.01340 0.01468 0.01470 Eigenvalues --- 0.01615 0.01631 0.01897 0.02093 0.02108 Eigenvalues --- 0.02373 0.02515 0.03270 0.03750 0.04160 Eigenvalues --- 0.04773 0.05115 0.05426 0.06551 0.07277 Eigenvalues --- 0.07734 0.08613 0.10828 0.15988 0.15990 Eigenvalues --- 0.16000 0.16000 0.16051 0.18335 0.20490 Eigenvalues --- 0.22000 0.22572 0.24637 0.24984 0.25000 Eigenvalues --- 0.29846 0.30673 0.30950 0.31217 0.31549 Eigenvalues --- 0.32891 0.33280 0.33491 0.33514 0.33550 Eigenvalues --- 0.33682 0.33892 0.34367 0.34759 0.38289 Eigenvalues --- 0.41329 0.42922 0.44485 0.53581 0.59854 Eigenvalues --- 0.72636 0.96567 1.08495 Eigenvalue 1 is 7.42D-05 Eigenvector: D17 D19 D20 D18 D21 1 0.43438 -0.43438 -0.43096 0.43096 -0.34479 D22 A41 A34 A14 A15 1 0.34479 -0.04911 -0.04911 -0.04601 -0.04601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-7.44473638D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.20628 1.14768 0.39538 0.65541 -0.99219 Iteration 1 RMS(Cart)= 0.05979241 RMS(Int)= 0.03030998 Iteration 2 RMS(Cart)= 0.05714735 RMS(Int)= 0.00173773 Iteration 3 RMS(Cart)= 0.00309432 RMS(Int)= 0.00078826 Iteration 4 RMS(Cart)= 0.00000516 RMS(Int)= 0.00078826 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078826 ClnCor: largest displacement from symmetrization is 3.22D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66601 -0.00073 -0.00248 0.00012 -0.00193 2.66408 R2 2.82799 -0.00023 0.00073 0.00021 0.00077 2.82876 R3 2.29916 -0.00045 0.00007 -0.00004 0.00003 2.29919 R4 2.66601 -0.00073 -0.00248 0.00012 -0.00193 2.66408 R5 2.82799 -0.00023 0.00073 0.00021 0.00077 2.82876 R6 2.29916 -0.00045 0.00007 -0.00004 0.00003 2.29919 R7 2.54370 0.00409 0.00522 0.00013 0.00441 2.54811 R8 2.06026 0.00056 0.00189 0.00011 0.00175 2.06201 R9 2.06026 0.00056 0.00189 0.00011 0.00175 2.06201 R10 4.70498 0.00002 -0.04348 -0.00752 -0.05097 4.65402 R11 4.70498 0.00002 -0.04348 -0.00752 -0.05097 4.65402 R12 2.53621 -0.00012 0.00006 -0.00018 -0.00010 2.53611 R13 2.07924 0.00002 0.00008 -0.00004 0.00004 2.07928 R14 2.73684 -0.00019 0.00000 -0.00035 -0.00030 2.73653 R15 2.08117 -0.00001 0.00009 -0.00005 0.00004 2.08120 R16 2.80027 -0.00009 0.00026 -0.00016 0.00007 2.80035 R17 2.53621 -0.00012 0.00006 -0.00018 -0.00010 2.53611 R18 2.07924 0.00002 0.00008 -0.00004 0.00004 2.07928 R19 2.08117 -0.00001 0.00009 -0.00005 0.00004 2.08120 R20 2.80027 -0.00009 0.00026 -0.00016 0.00007 2.80035 R21 2.12826 -0.00017 -0.00074 0.00006 -0.00056 2.12771 R22 2.12690 -0.00011 0.00008 -0.00012 -0.00004 2.12686 R23 2.87784 -0.00028 -0.00234 0.00017 -0.00183 2.87602 R24 2.12826 -0.00017 -0.00074 0.00006 -0.00056 2.12771 R25 2.12690 -0.00011 0.00008 -0.00012 -0.00004 2.12686 A1 1.88698 0.00049 0.00258 -0.00003 0.00209 1.88907 A2 2.04308 -0.00050 -0.00150 0.00009 -0.00118 2.04189 A3 2.35313 0.00002 -0.00108 -0.00005 -0.00090 2.35222 A4 1.87718 0.00059 -0.00098 0.00006 -0.00076 1.87642 A5 1.88698 0.00049 0.00258 -0.00003 0.00209 1.88907 A6 2.04308 -0.00050 -0.00150 0.00009 -0.00118 2.04189 A7 2.35313 0.00002 -0.00108 -0.00005 -0.00090 2.35222 A8 1.88681 -0.00078 -0.00209 0.00000 -0.00171 1.88510 A9 2.14162 -0.00011 -0.01373 0.00016 -0.01105 2.13057 A10 2.25475 0.00089 0.01583 -0.00017 0.01276 2.26750 A11 1.88681 -0.00078 -0.00209 0.00000 -0.00171 1.88510 A12 2.14162 -0.00011 -0.01373 0.00016 -0.01105 2.13057 A13 2.25475 0.00089 0.01583 -0.00017 0.01276 2.26750 A14 2.35000 -0.00150 -0.09262 0.00016 -0.09667 2.25332 A15 2.35000 -0.00150 -0.09262 0.00016 -0.09667 2.25332 A16 2.12665 0.00002 0.00018 0.00003 0.00019 2.12684 A17 2.10677 -0.00003 -0.00029 -0.00001 -0.00025 2.10652 A18 2.04976 0.00001 0.00010 -0.00002 0.00006 2.04981 A19 2.11859 -0.00003 -0.00001 -0.00009 -0.00008 2.11851 A20 2.15297 0.00006 0.00010 0.00013 0.00020 2.15317 A21 2.01160 -0.00002 -0.00010 -0.00004 -0.00013 2.01147 A22 2.10677 -0.00003 -0.00029 -0.00001 -0.00025 2.10652 A23 2.04976 0.00001 0.00010 -0.00002 0.00006 2.04981 A24 2.12665 0.00002 0.00018 0.00003 0.00019 2.12684 A25 2.11859 -0.00003 -0.00001 -0.00009 -0.00008 2.11851 A26 2.15297 0.00006 0.00010 0.00013 0.00020 2.15317 A27 2.01160 -0.00002 -0.00010 -0.00004 -0.00013 2.01147 A28 1.88871 -0.00047 -0.00242 -0.00021 -0.00213 1.88658 A29 1.88506 0.00024 0.00086 -0.00008 0.00061 1.88567 A30 2.02344 -0.00002 0.00018 -0.00012 0.00005 2.02349 A31 1.85640 -0.00012 -0.00118 0.00018 -0.00079 1.85561 A32 1.89904 0.00065 0.00389 0.00029 0.00335 1.90239 A33 1.90416 -0.00029 -0.00150 -0.00003 -0.00120 1.90297 A34 2.24473 0.00007 -0.07761 -0.00408 -0.08243 2.16230 A35 2.02344 -0.00002 0.00018 -0.00012 0.00005 2.02349 A36 1.88871 -0.00047 -0.00242 -0.00021 -0.00213 1.88658 A37 1.88506 0.00024 0.00086 -0.00008 0.00061 1.88567 A38 1.89904 0.00065 0.00389 0.00029 0.00335 1.90239 A39 1.90416 -0.00029 -0.00150 -0.00003 -0.00120 1.90297 A40 1.85640 -0.00012 -0.00118 0.00018 -0.00079 1.85561 A41 2.24473 0.00007 -0.07761 -0.00408 -0.08243 2.16230 D1 -0.00042 -0.00001 0.00020 -0.00004 0.00018 -0.00024 D2 -3.14135 -0.00001 0.00041 -0.00017 0.00026 -3.14109 D3 0.00026 0.00000 -0.00012 0.00002 -0.00011 0.00015 D4 3.13852 -0.00002 0.00127 -0.00038 0.00093 3.13944 D5 3.14103 0.00001 -0.00039 0.00019 -0.00022 3.14081 D6 -0.00390 -0.00002 0.00100 -0.00022 0.00082 -0.00308 D7 0.00042 0.00001 -0.00020 0.00004 -0.00018 0.00024 D8 3.14135 0.00001 -0.00041 0.00017 -0.00026 3.14109 D9 -0.00026 0.00000 0.00012 -0.00002 0.00011 -0.00015 D10 -3.13852 0.00002 -0.00127 0.00038 -0.00093 -3.13944 D11 -3.14103 -0.00001 0.00039 -0.00019 0.00022 -3.14081 D12 0.00390 0.00002 -0.00100 0.00022 -0.00082 0.00308 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13797 0.00003 -0.00146 0.00044 -0.00108 -3.13906 D15 3.13797 -0.00003 0.00146 -0.00044 0.00108 3.13906 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.93588 0.00009 0.34941 -0.00026 0.34902 -2.58686 D18 0.20981 0.00013 0.34774 0.00023 0.34778 0.55758 D19 2.93588 -0.00009 -0.34941 0.00026 -0.34902 2.58686 D20 -0.20981 -0.00013 -0.34774 -0.00023 -0.34778 -0.55758 D21 -1.38892 0.00039 -0.27047 -0.00056 -0.26943 -1.65835 D22 1.38892 -0.00039 0.27047 0.00056 0.26943 1.65835 D23 0.00245 0.00004 0.00054 -0.00021 0.00025 0.00270 D24 3.13649 0.00004 -0.00050 -0.00065 -0.00122 3.13528 D25 -3.13538 0.00017 0.00142 -0.00012 0.00106 -3.13432 D26 -0.00133 0.00016 0.00039 -0.00056 -0.00041 -0.00174 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13799 -0.00012 -0.00084 -0.00008 -0.00077 3.13721 D29 -3.13799 0.00012 0.00084 0.00008 0.00077 -3.13721 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00128 -0.00015 -0.00037 0.00054 0.00039 0.00167 D32 2.13946 0.00031 0.00296 0.00066 0.00315 2.14261 D33 -2.14077 0.00005 0.00079 0.00072 0.00145 -2.13932 D34 3.13574 -0.00016 -0.00134 0.00012 -0.00100 3.13475 D35 -1.00926 0.00031 0.00199 0.00025 0.00176 -1.00750 D36 0.99370 0.00004 -0.00018 0.00031 0.00007 0.99377 D37 3.13538 -0.00017 -0.00142 0.00012 -0.00106 3.13432 D38 0.00133 -0.00016 -0.00039 0.00056 0.00041 0.00174 D39 -0.00245 -0.00004 -0.00054 0.00021 -0.00025 -0.00270 D40 -3.13649 -0.00004 0.00050 0.00065 0.00122 -3.13528 D41 -2.13946 -0.00031 -0.00296 -0.00066 -0.00315 -2.14261 D42 2.14077 -0.00005 -0.00079 -0.00072 -0.00145 2.13932 D43 -0.00128 0.00015 0.00037 -0.00054 -0.00039 -0.00167 D44 1.00926 -0.00031 -0.00199 -0.00025 -0.00176 1.00750 D45 -0.99370 -0.00004 0.00018 -0.00031 -0.00007 -0.99377 D46 -3.13574 0.00016 0.00134 -0.00012 0.00100 -3.13475 D47 0.78516 -0.00012 -0.03760 -0.00170 -0.03899 0.74617 D48 2.80687 -0.00013 -0.03837 -0.00181 -0.03972 2.76715 D49 -1.42721 -0.00020 -0.03879 -0.00160 -0.03985 -1.46705 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13272 0.00013 -0.00001 0.00014 0.00013 -2.13259 D52 2.13196 0.00007 0.00009 -0.00022 -0.00011 2.13184 D53 2.13272 -0.00013 0.00001 -0.00014 -0.00013 2.13259 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01851 -0.00006 0.00009 -0.00035 -0.00024 -2.01875 D56 -2.13196 -0.00007 -0.00009 0.00022 0.00011 -2.13184 D57 2.01851 0.00006 -0.00009 0.00035 0.00024 2.01875 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.78516 0.00012 0.03760 0.00170 0.03899 -0.74617 D60 1.42721 0.00020 0.03879 0.00160 0.03985 1.46705 D61 -2.80687 0.00013 0.03837 0.00181 0.03972 -2.76715 Item Value Threshold Converged? Maximum Force 0.004093 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.542235 0.001800 NO RMS Displacement 0.101128 0.001200 NO Predicted change in Energy=-1.650735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025371 -0.817988 0.000343 2 8 0 0.240119 -1.623349 -1.136641 3 6 0 0.025371 -0.817988 -2.273625 4 6 0 -0.341081 0.557619 -1.810842 5 6 0 -0.341081 0.557619 -0.462440 6 1 0 -0.558559 1.365749 -2.511041 7 1 0 -0.558559 1.365749 0.237759 8 8 0 0.167060 -1.347239 -3.359960 9 8 0 0.167060 -1.347239 1.086678 10 6 0 -3.344790 3.888847 -1.860697 11 6 0 -2.227460 4.177562 -2.545764 12 1 0 -4.291263 3.648696 -2.367834 13 1 0 -2.216372 4.187490 -3.646988 14 6 0 -3.344790 3.888847 -0.412585 15 6 0 -2.227460 4.177562 0.272482 16 1 0 -4.291263 3.648696 0.094552 17 1 0 -2.216372 4.187490 1.373706 18 6 0 -0.937768 4.513042 -0.375680 19 1 0 -0.162099 3.783858 -0.009134 20 1 0 -0.616681 5.527398 -0.008666 21 6 0 -0.937768 4.513042 -1.897602 22 1 0 -0.162099 3.783858 -2.264148 23 1 0 -0.616681 5.527398 -2.264616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409772 0.000000 3 C 2.273969 1.409772 0.000000 4 C 2.303687 2.355623 1.496913 0.000000 5 C 1.496913 2.355623 2.303687 1.348403 0.000000 6 H 3.378865 3.385494 2.272894 1.091169 2.212948 7 H 2.272894 3.385494 3.378865 2.212948 1.091169 8 O 3.404677 2.241589 1.216678 2.507280 3.504613 9 O 1.216678 2.241589 3.404677 3.504613 2.507280 10 C 6.080768 6.615144 5.803687 4.485736 4.698347 11 C 6.042634 6.459500 5.486786 4.147593 4.582865 12 H 6.647771 7.060008 6.212364 5.046676 5.365559 13 H 6.586596 6.789848 5.653879 4.479298 5.180157 14 C 5.803687 6.615144 6.080768 4.698347 4.485736 15 C 5.486786 6.459500 6.042634 4.582865 4.147593 16 H 6.212364 7.060008 6.647771 5.365559 5.046676 17 H 5.653879 6.789848 6.586596 5.180157 4.479298 18 C 5.430369 6.294583 5.740184 4.249836 4.001117 19 H 4.605672 5.538134 5.132255 3.699568 3.262842 20 H 6.377792 7.289692 6.768027 5.293628 4.998057 21 C 5.740184 6.294583 5.430369 4.001117 4.249836 22 H 5.132255 5.538134 4.605672 3.262842 3.699568 23 H 6.768027 7.289692 6.377792 4.998057 5.293628 6 7 8 9 10 6 H 0.000000 7 H 2.748799 0.000000 8 O 2.933852 4.564034 0.000000 9 O 4.564034 2.933852 4.446639 0.000000 10 C 3.814715 4.304953 6.480545 6.959648 0.000000 11 C 3.269974 4.294126 6.076188 7.032196 1.342051 12 H 4.377834 5.092547 6.769071 7.534564 1.100306 13 H 3.464237 5.079550 6.032939 7.663000 2.133858 14 C 4.304953 3.814715 6.959648 6.480545 1.448111 15 C 4.294126 3.269974 7.032196 6.076188 2.425332 16 H 5.092547 4.377834 7.534564 6.769071 2.185517 17 H 5.079550 3.464237 7.663000 6.032939 3.438586 18 C 3.822175 3.228864 6.668543 6.140198 2.896316 19 H 3.501994 2.462800 6.137143 5.257119 3.683589 20 H 4.856396 4.169343 7.688046 7.005331 3.682044 21 C 3.228864 3.822175 6.140198 6.668543 2.486913 22 H 2.462800 3.501994 5.257119 6.137143 3.209878 23 H 4.169343 4.856396 7.005331 7.688046 3.207893 11 12 13 14 15 11 C 0.000000 12 H 2.137906 0.000000 13 H 1.101325 2.496339 0.000000 14 C 2.425332 2.185517 3.438586 0.000000 15 C 2.818247 3.392677 3.919499 1.342051 0.000000 16 H 3.392677 2.462387 4.312145 1.100306 2.137906 17 H 3.919499 4.312145 5.020695 2.133858 1.101325 18 C 2.546590 3.995210 3.527361 2.486913 1.481879 19 H 3.294725 4.757282 4.197254 3.209878 2.121327 20 H 3.294471 4.753710 4.194253 3.207893 2.120309 21 C 1.481879 3.494874 2.191156 2.896316 2.546590 22 H 2.121327 4.132677 2.509025 3.683589 3.294725 23 H 2.120309 4.128285 2.503062 3.682044 3.294471 16 17 18 19 20 16 H 0.000000 17 H 2.496339 0.000000 18 C 3.494874 2.191156 0.000000 19 H 4.132677 2.509025 1.125935 0.000000 20 H 4.128285 2.503062 1.125484 1.801826 0.000000 21 C 3.995210 3.527361 1.521922 2.167875 2.167970 22 H 4.757282 4.197254 2.167875 2.255013 2.886828 23 H 4.753710 4.194253 2.167970 2.886828 2.255951 21 22 23 21 C 0.000000 22 H 1.125935 0.000000 23 H 1.125484 1.801826 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026693 -2.621307 1.136984 2 8 0 -0.148853 -3.445807 0.000000 3 6 0 -0.026693 -2.621307 -1.136984 4 6 0 0.182284 -1.213149 -0.674201 5 6 0 0.182284 -1.213149 0.674201 6 1 0 0.303035 -0.385024 -1.374400 7 1 0 0.303035 -0.385024 1.374400 8 8 0 -0.106453 -3.163359 -2.223319 9 8 0 -0.106453 -3.163359 2.223319 10 6 0 -1.254497 3.035969 -0.724056 11 6 0 -0.114269 2.858026 -1.409123 12 1 0 -2.218616 3.190755 -1.231193 13 1 0 -0.100154 2.862745 -2.510347 14 6 0 -1.254497 3.035969 0.724056 15 6 0 -0.114269 2.858026 1.409123 16 1 0 -2.218616 3.190755 1.231193 17 1 0 -0.100154 2.862745 2.510347 18 6 0 1.202735 2.654679 0.760961 19 1 0 1.625729 1.677719 1.127507 20 1 0 1.899677 3.458598 1.127975 21 6 0 1.202735 2.654679 -0.760961 22 1 0 1.625729 1.677719 -1.127507 23 1 0 1.899677 3.458598 -1.127975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2765625 0.3465735 0.3044250 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.8491743032 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003574 Ang= 0.41 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=3.44D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946533818307E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000552 -0.000011002 -0.000164529 2 8 -0.000033489 0.000125934 0.000000000 3 6 0.000000552 -0.000011002 0.000164529 4 6 0.000032433 0.000019814 -0.000566972 5 6 0.000032433 0.000019814 0.000566972 6 1 -0.000047881 -0.000082485 -0.000252367 7 1 -0.000047881 -0.000082485 0.000252367 8 8 0.000002518 -0.000004125 0.000073233 9 8 0.000002518 -0.000004125 -0.000073233 10 6 -0.000033857 -0.000015187 -0.000017082 11 6 0.000035888 -0.000009429 -0.000016209 12 1 -0.000006945 -0.000001886 -0.000006941 13 1 -0.000003297 -0.000001933 -0.000013497 14 6 -0.000033857 -0.000015187 0.000017082 15 6 0.000035888 -0.000009429 0.000016209 16 1 -0.000006945 -0.000001886 0.000006941 17 1 -0.000003297 -0.000001933 0.000013497 18 6 0.000034134 -0.000022651 -0.000125910 19 1 -0.000014426 0.000074274 0.000060234 20 1 0.000017625 -0.000008357 -0.000040313 21 6 0.000034134 -0.000022651 0.000125910 22 1 -0.000014426 0.000074274 -0.000060234 23 1 0.000017625 -0.000008357 0.000040313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566972 RMS 0.000116625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660794 RMS 0.000081502 Search for a local minimum. Step number 39 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 30 31 32 33 34 35 36 37 38 39 DE= -1.35D-04 DEPred=-1.65D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-01 DXNew= 1.6650D-01 2.4707D+00 Trust test= 8.15D-01 RLast= 8.24D-01 DXMaxT set to 1.67D-01 ITU= 1 -1 -1 1 -1 1 -1 1 1 1 0 0 -1 -1 1 -1 1 1 -1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00029 0.00073 0.00549 0.00620 0.00750 Eigenvalues --- 0.00991 0.01123 0.01342 0.01451 0.01530 Eigenvalues --- 0.01614 0.01857 0.01904 0.02094 0.02108 Eigenvalues --- 0.02385 0.02570 0.03698 0.04118 0.04547 Eigenvalues --- 0.04622 0.05058 0.06321 0.06334 0.07301 Eigenvalues --- 0.07741 0.08670 0.10654 0.15969 0.15991 Eigenvalues --- 0.15999 0.16000 0.16037 0.18262 0.20223 Eigenvalues --- 0.22000 0.22582 0.24633 0.25000 0.25232 Eigenvalues --- 0.30027 0.30473 0.30950 0.31216 0.32805 Eigenvalues --- 0.32890 0.33364 0.33491 0.33545 0.33550 Eigenvalues --- 0.33835 0.33964 0.34358 0.34932 0.38158 Eigenvalues --- 0.40853 0.42921 0.47353 0.53578 0.66495 Eigenvalues --- 0.78852 0.96567 1.09668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.38722312D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08102 -0.18490 0.34601 -0.26206 0.01993 Iteration 1 RMS(Cart)= 0.00937622 RMS(Int)= 0.00078534 Iteration 2 RMS(Cart)= 0.00009648 RMS(Int)= 0.00078287 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00078287 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66408 -0.00015 -0.00043 0.00000 0.00001 2.66409 R2 2.82876 -0.00008 0.00008 0.00000 -0.00009 2.82867 R3 2.29919 -0.00006 0.00001 0.00002 0.00002 2.29921 R4 2.66408 -0.00015 -0.00043 0.00000 0.00001 2.66409 R5 2.82876 -0.00008 0.00008 0.00000 -0.00009 2.82867 R6 2.29919 -0.00006 0.00001 0.00002 0.00002 2.29921 R7 2.54811 0.00066 0.00089 -0.00006 -0.00012 2.54799 R8 2.06201 0.00008 0.00030 -0.00003 0.00001 2.06202 R9 2.06201 0.00008 0.00030 -0.00003 0.00001 2.06202 R10 4.65402 0.00003 -0.00824 -0.00096 -0.00916 4.64486 R11 4.65402 0.00003 -0.00824 -0.00096 -0.00916 4.64486 R12 2.53611 0.00004 0.00002 0.00004 0.00008 2.53619 R13 2.07928 0.00001 0.00000 0.00002 0.00003 2.07930 R14 2.73653 0.00004 0.00001 0.00010 0.00016 2.73669 R15 2.08120 0.00001 0.00003 0.00001 0.00004 2.08124 R16 2.80035 0.00002 0.00010 -0.00003 0.00005 2.80039 R17 2.53611 0.00004 0.00002 0.00004 0.00008 2.53619 R18 2.07928 0.00001 0.00000 0.00002 0.00003 2.07930 R19 2.08120 0.00001 0.00003 0.00001 0.00004 2.08124 R20 2.80035 0.00002 0.00010 -0.00003 0.00005 2.80039 R21 2.12771 -0.00003 -0.00011 -0.00002 0.00000 2.12771 R22 2.12686 -0.00002 0.00000 -0.00002 -0.00002 2.12684 R23 2.87602 -0.00003 -0.00036 0.00006 0.00007 2.87609 R24 2.12771 -0.00003 -0.00011 -0.00002 0.00000 2.12771 R25 2.12686 -0.00002 0.00000 -0.00002 -0.00002 2.12684 A1 1.88907 0.00009 0.00040 0.00005 -0.00001 1.88906 A2 2.04189 -0.00009 -0.00021 -0.00003 -0.00001 2.04188 A3 2.35222 0.00000 -0.00019 -0.00002 0.00002 2.35224 A4 1.87642 0.00009 -0.00012 -0.00008 -0.00003 1.87639 A5 1.88907 0.00009 0.00040 0.00005 -0.00001 1.88906 A6 2.04189 -0.00009 -0.00021 -0.00003 -0.00001 2.04188 A7 2.35222 0.00000 -0.00019 -0.00002 0.00002 2.35224 A8 1.88510 -0.00013 -0.00034 -0.00001 0.00003 1.88513 A9 2.13057 0.00000 -0.00223 0.00006 0.00036 2.13093 A10 2.26750 0.00013 0.00257 -0.00005 -0.00038 2.26712 A11 1.88510 -0.00013 -0.00034 -0.00001 0.00003 1.88513 A12 2.13057 0.00000 -0.00223 0.00006 0.00036 2.13093 A13 2.26750 0.00013 0.00257 -0.00005 -0.00038 2.26712 A14 2.25332 -0.00023 -0.00546 0.00010 -0.00953 2.24379 A15 2.25332 -0.00023 -0.00546 0.00010 -0.00953 2.24379 A16 2.12684 0.00000 0.00002 -0.00001 -0.00001 2.12683 A17 2.10652 -0.00001 -0.00004 -0.00001 -0.00002 2.10650 A18 2.04981 0.00001 0.00002 0.00003 0.00003 2.04984 A19 2.11851 -0.00001 -0.00002 0.00000 0.00000 2.11851 A20 2.15317 0.00000 0.00002 0.00000 0.00000 2.15318 A21 2.01147 0.00000 0.00000 0.00000 0.00000 2.01147 A22 2.10652 -0.00001 -0.00004 -0.00001 -0.00002 2.10650 A23 2.04981 0.00001 0.00002 0.00003 0.00003 2.04984 A24 2.12684 0.00000 0.00002 -0.00001 -0.00001 2.12683 A25 2.11851 -0.00001 -0.00002 0.00000 0.00000 2.11851 A26 2.15317 0.00000 0.00002 0.00000 0.00000 2.15318 A27 2.01147 0.00000 0.00000 0.00000 0.00000 2.01147 A28 1.88658 -0.00008 -0.00031 -0.00016 0.00000 1.88657 A29 1.88567 0.00005 0.00016 0.00001 0.00000 1.88567 A30 2.02349 0.00001 0.00002 0.00001 0.00001 2.02350 A31 1.85561 -0.00002 -0.00011 0.00001 0.00010 1.85572 A32 1.90239 0.00010 0.00050 0.00023 -0.00004 1.90234 A33 1.90297 -0.00006 -0.00028 -0.00010 -0.00006 1.90290 A34 2.16230 -0.00004 -0.00804 -0.00164 -0.01039 2.15191 A35 2.02349 0.00001 0.00002 0.00001 0.00001 2.02350 A36 1.88658 -0.00008 -0.00031 -0.00016 0.00000 1.88657 A37 1.88567 0.00005 0.00016 0.00001 0.00000 1.88567 A38 1.90239 0.00010 0.00050 0.00023 -0.00004 1.90234 A39 1.90297 -0.00006 -0.00028 -0.00010 -0.00006 1.90290 A40 1.85561 -0.00002 -0.00011 0.00001 0.00010 1.85572 A41 2.16230 -0.00004 -0.00804 -0.00164 -0.01039 2.15191 D1 -0.00024 0.00000 0.00009 -0.00001 0.00009 -0.00014 D2 -3.14109 0.00000 0.00008 0.00000 0.00011 -3.14098 D3 0.00015 0.00000 -0.00005 0.00001 -0.00006 0.00009 D4 3.13944 0.00000 0.00019 -0.00014 0.00011 3.13956 D5 3.14081 0.00000 -0.00005 0.00000 -0.00008 3.14073 D6 -0.00308 0.00000 0.00020 -0.00015 0.00010 -0.00298 D7 0.00024 0.00000 -0.00009 0.00001 -0.00009 0.00014 D8 3.14109 0.00000 -0.00008 0.00000 -0.00011 3.14098 D9 -0.00015 0.00000 0.00005 -0.00001 0.00006 -0.00009 D10 -3.13944 0.00000 -0.00019 0.00014 -0.00011 -3.13956 D11 -3.14081 0.00000 0.00005 0.00000 0.00008 -3.14073 D12 0.00308 0.00000 -0.00020 0.00015 -0.00010 0.00298 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13906 0.00001 -0.00026 0.00016 -0.00019 -3.13925 D15 3.13906 -0.00001 0.00026 -0.00016 0.00019 3.13925 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.58686 0.00001 0.02792 0.00001 0.02777 -2.55909 D18 0.55758 0.00002 0.02762 0.00019 0.02755 0.58514 D19 2.58686 -0.00001 -0.02792 -0.00001 -0.02777 2.55909 D20 -0.55758 -0.00002 -0.02762 -0.00019 -0.02755 -0.58514 D21 -1.65835 0.00009 -0.02275 0.00000 -0.02118 -1.67953 D22 1.65835 -0.00009 0.02275 0.00000 0.02118 1.67953 D23 0.00270 0.00001 -0.00007 0.00000 -0.00014 0.00256 D24 3.13528 0.00001 -0.00003 -0.00005 -0.00015 3.13512 D25 -3.13432 0.00003 -0.00004 0.00003 -0.00023 -3.13455 D26 -0.00174 0.00003 -0.00001 -0.00002 -0.00025 -0.00199 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13721 -0.00002 -0.00002 -0.00003 0.00009 3.13730 D29 -3.13721 0.00002 0.00002 0.00003 -0.00009 -3.13730 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00167 -0.00003 0.00001 0.00002 0.00024 0.00190 D32 2.14261 0.00005 0.00044 0.00020 0.00019 2.14279 D33 -2.13932 0.00001 0.00023 0.00013 0.00031 -2.13901 D34 3.13475 -0.00003 0.00004 -0.00003 0.00022 3.13497 D35 -1.00750 0.00005 0.00047 0.00015 0.00017 -1.00733 D36 0.99377 0.00001 0.00026 0.00008 0.00029 0.99406 D37 3.13432 -0.00003 0.00004 -0.00003 0.00023 3.13455 D38 0.00174 -0.00003 0.00001 0.00002 0.00025 0.00199 D39 -0.00270 -0.00001 0.00007 0.00000 0.00014 -0.00256 D40 -3.13528 -0.00001 0.00003 0.00005 0.00015 -3.13512 D41 -2.14261 -0.00005 -0.00044 -0.00020 -0.00019 -2.14279 D42 2.13932 -0.00001 -0.00023 -0.00013 -0.00031 2.13901 D43 -0.00167 0.00003 -0.00001 -0.00002 -0.00024 -0.00190 D44 1.00750 -0.00005 -0.00047 -0.00015 -0.00017 1.00733 D45 -0.99377 -0.00001 -0.00026 -0.00008 -0.00029 -0.99406 D46 -3.13475 0.00003 -0.00004 0.00003 -0.00022 -3.13497 D47 0.74617 -0.00003 -0.00441 -0.00032 -0.00443 0.74174 D48 2.76715 -0.00002 -0.00443 -0.00039 -0.00438 2.76278 D49 -1.46705 -0.00005 -0.00456 -0.00038 -0.00441 -1.47147 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13259 0.00002 0.00000 0.00002 0.00003 -2.13256 D52 2.13184 0.00002 0.00001 -0.00006 -0.00004 2.13181 D53 2.13259 -0.00002 0.00000 -0.00002 -0.00003 2.13256 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01875 0.00000 0.00001 -0.00008 -0.00007 -2.01882 D56 -2.13184 -0.00002 -0.00001 0.00006 0.00004 -2.13181 D57 2.01875 0.00000 -0.00001 0.00008 0.00007 2.01882 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.74617 0.00003 0.00441 0.00032 0.00443 -0.74174 D60 1.46705 0.00005 0.00456 0.00038 0.00441 1.47147 D61 -2.76715 0.00002 0.00443 0.00039 0.00438 -2.76278 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.046783 0.001800 NO RMS Displacement 0.009441 0.001200 NO Predicted change in Energy=-2.414568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026206 -0.808308 0.000334 2 8 0 0.250358 -1.611122 -1.136641 3 6 0 0.026206 -0.808308 -2.273616 4 6 0 -0.356412 0.562832 -1.810809 5 6 0 -0.356412 0.562832 -0.462473 6 1 0 -0.583315 1.368650 -2.510689 7 1 0 -0.583315 1.368650 0.237407 8 8 0 0.174183 -1.335830 -3.359968 9 8 0 0.174183 -1.335830 1.086686 10 6 0 -3.341347 3.885259 -1.860738 11 6 0 -2.223638 4.172696 -2.545809 12 1 0 -4.288074 3.646117 -2.367908 13 1 0 -2.212473 4.182404 -3.647053 14 6 0 -3.341347 3.885259 -0.412544 15 6 0 -2.223638 4.172696 0.272527 16 1 0 -4.288074 3.646117 0.094626 17 1 0 -2.212473 4.182404 1.373771 18 6 0 -0.933623 4.506986 -0.375661 19 1 0 -0.158637 3.777048 -0.009162 20 1 0 -0.611630 5.521068 -0.008716 21 6 0 -0.933623 4.506986 -1.897621 22 1 0 -0.158637 3.777048 -2.264120 23 1 0 -0.611630 5.521068 -2.264566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409775 0.000000 3 C 2.273949 1.409775 0.000000 4 C 2.303619 2.355578 1.496866 0.000000 5 C 1.496866 2.355578 2.303619 1.348337 0.000000 6 H 3.378741 3.385566 2.273074 1.091173 2.212695 7 H 2.273074 3.385566 3.378741 2.212695 1.091173 8 O 3.404673 2.241600 1.216691 2.507257 3.504558 9 O 1.216691 2.241600 3.404673 3.504558 2.507257 10 C 6.069067 6.605669 5.791412 4.466638 4.680119 11 C 6.029514 6.446624 5.472320 4.130118 4.567050 12 H 6.638033 7.053505 6.201919 5.027422 5.347457 13 H 6.574368 6.777363 5.639611 4.462965 5.166025 14 C 5.791412 6.605669 6.069067 4.680119 4.466638 15 C 5.472320 6.446624 6.029514 4.567050 4.130118 16 H 6.201919 7.053505 6.638033 5.347457 5.027422 17 H 5.639611 6.777363 6.574368 5.166025 4.462965 18 C 5.414332 6.277909 5.725019 4.236647 3.987112 19 H 4.589090 5.520042 5.117363 3.690019 3.252045 20 H 6.361439 7.272095 6.752599 5.281740 4.985493 21 C 5.725019 6.277909 5.414332 3.987112 4.236647 22 H 5.117363 5.520042 4.589090 3.252045 3.690019 23 H 6.752599 7.272095 6.361439 4.985493 5.281740 6 7 8 9 10 6 H 0.000000 7 H 2.748095 0.000000 8 O 2.934160 4.563893 0.000000 9 O 4.563893 2.934160 4.446653 0.000000 10 C 3.789789 4.282788 6.470426 6.950254 0.000000 11 C 3.248779 4.277806 6.062694 7.020572 1.342094 12 H 4.351147 5.069493 6.761340 7.527666 1.100319 13 H 3.444226 5.065609 6.019091 7.652145 2.133910 14 C 4.282788 3.789789 6.950254 6.470426 1.448194 15 C 4.277806 3.248779 7.020572 6.062694 2.425431 16 H 5.069493 4.351147 7.527666 6.761340 2.185619 17 H 5.065609 3.444226 7.652145 6.019091 3.438706 18 C 3.811851 3.216787 6.653707 6.124067 2.896400 19 H 3.498338 2.457953 6.122107 5.239578 3.683706 20 H 4.848014 4.159802 7.672382 6.988165 3.682012 21 C 3.216787 3.811851 6.124067 6.653707 2.486974 22 H 2.457953 3.498338 5.239578 6.122107 3.209996 23 H 4.159802 4.848014 6.988165 7.672382 3.207851 11 12 13 14 15 11 C 0.000000 12 H 2.137950 0.000000 13 H 1.101343 2.496384 0.000000 14 C 2.425431 2.185619 3.438706 0.000000 15 C 2.818337 3.392799 3.919608 1.342094 0.000000 16 H 3.392799 2.462534 4.312295 1.100319 2.137950 17 H 3.919608 4.312295 5.020824 2.133910 1.101343 18 C 2.546651 3.995308 3.527438 2.486974 1.481903 19 H 3.294745 4.757423 4.197238 3.209996 2.121347 20 H 3.294468 4.753680 4.194308 3.207851 2.120324 21 C 1.481903 3.494940 2.191193 2.896400 2.546651 22 H 2.121347 4.132816 2.508996 3.683706 3.294745 23 H 2.120324 4.128240 2.503197 3.682012 3.294468 16 17 18 19 20 16 H 0.000000 17 H 2.496384 0.000000 18 C 3.494940 2.191193 0.000000 19 H 4.132816 2.508996 1.125937 0.000000 20 H 4.128240 2.503197 1.125474 1.801889 0.000000 21 C 3.995308 3.527438 1.521960 2.167877 2.167949 22 H 4.757423 4.197238 2.167877 2.254958 2.886807 23 H 4.753680 4.194308 2.167949 2.886807 2.255850 21 22 23 21 C 0.000000 22 H 1.125937 0.000000 23 H 1.125474 1.801889 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027570 -2.614561 1.136975 2 8 0 -0.141053 -3.440319 0.000000 3 6 0 -0.027570 -2.614561 -1.136975 4 6 0 0.166445 -1.204321 -0.674168 5 6 0 0.166445 -1.204321 0.674168 6 1 0 0.278597 -0.374712 -1.374048 7 1 0 0.278597 -0.374712 1.374048 8 8 0 -0.101506 -3.157434 -2.223327 9 8 0 -0.101506 -3.157434 2.223327 10 6 0 -1.251638 3.030936 -0.724097 11 6 0 -0.111780 2.850336 -1.409168 12 1 0 -2.215407 3.187876 -1.231267 13 1 0 -0.097676 2.854805 -2.510412 14 6 0 -1.251638 3.030936 0.724097 15 6 0 -0.111780 2.850336 1.409168 16 1 0 -2.215407 3.187876 1.231267 17 1 0 -0.097676 2.854805 2.510412 18 6 0 1.204809 2.644227 0.760980 19 1 0 1.625734 1.666355 1.127479 20 1 0 1.903414 3.446720 1.127925 21 6 0 1.204809 2.644227 -0.760980 22 1 0 1.625734 1.666355 -1.127479 23 1 0 1.903414 3.446720 -1.127925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2775034 0.3482326 0.3056493 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.1254020520 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000164 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 25 Cut=1.00D-07 Err=1.06D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946564100663E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002067 -0.000037942 -0.000117988 2 8 -0.000028839 0.000118177 0.000000000 3 6 0.000002067 -0.000037942 0.000117988 4 6 0.000032249 0.000039880 -0.000649955 5 6 0.000032249 0.000039880 0.000649955 6 1 -0.000049801 -0.000081450 -0.000285262 7 1 -0.000049801 -0.000081450 0.000285262 8 8 0.000000882 0.000000514 0.000092161 9 8 0.000000882 0.000000514 -0.000092161 10 6 0.000011753 -0.000003112 0.000025718 11 6 0.000005562 -0.000026029 0.000022108 12 1 0.000002107 0.000001678 0.000003338 13 1 -0.000005447 0.000004265 -0.000000766 14 6 0.000011753 -0.000003112 -0.000025718 15 6 0.000005562 -0.000026029 -0.000022108 16 1 0.000002107 0.000001678 -0.000003338 17 1 -0.000005447 0.000004265 0.000000766 18 6 0.000006914 -0.000032373 -0.000146210 19 1 -0.000011958 0.000084310 0.000063708 20 1 0.000020092 -0.000008829 -0.000032257 21 6 0.000006914 -0.000032373 0.000146210 22 1 -0.000011958 0.000084310 -0.000063708 23 1 0.000020092 -0.000008829 0.000032257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649955 RMS 0.000130128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772146 RMS 0.000090730 Search for a local minimum. Step number 40 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 31 32 33 34 35 36 37 39 40 DE= -3.03D-06 DEPred=-2.41D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 2.8002D-01 2.0439D-01 Trust test= 1.25D+00 RLast= 6.81D-02 DXMaxT set to 2.04D-01 ITU= 1 1 -1 -1 1 -1 1 -1 1 1 1 0 0 -1 -1 1 -1 1 1 -1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00015 0.00073 0.00548 0.00616 0.00766 Eigenvalues --- 0.00991 0.01122 0.01342 0.01449 0.01533 Eigenvalues --- 0.01613 0.01792 0.01906 0.02094 0.02108 Eigenvalues --- 0.02379 0.02573 0.03695 0.04011 0.04120 Eigenvalues --- 0.04542 0.05009 0.05827 0.06171 0.06306 Eigenvalues --- 0.07740 0.08535 0.10640 0.15969 0.15982 Eigenvalues --- 0.15999 0.16000 0.16035 0.18254 0.20173 Eigenvalues --- 0.22000 0.22583 0.24605 0.25000 0.25086 Eigenvalues --- 0.30034 0.30285 0.30950 0.31216 0.32337 Eigenvalues --- 0.32890 0.33337 0.33491 0.33543 0.33550 Eigenvalues --- 0.33771 0.33969 0.34513 0.35130 0.38226 Eigenvalues --- 0.41368 0.42921 0.47778 0.53578 0.66489 Eigenvalues --- 0.76718 0.96567 1.10373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.83820365D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51288 0.73014 -0.17920 0.19896 -0.26279 Iteration 1 RMS(Cart)= 0.00554427 RMS(Int)= 0.00083105 Iteration 2 RMS(Cart)= 0.00003302 RMS(Int)= 0.00083077 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083077 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66409 -0.00013 -0.00043 0.00000 0.00004 2.66413 R2 2.82867 -0.00005 0.00017 0.00001 0.00000 2.82867 R3 2.29921 -0.00008 -0.00002 0.00001 0.00000 2.29921 R4 2.66409 -0.00013 -0.00043 0.00000 0.00004 2.66413 R5 2.82867 -0.00005 0.00017 0.00001 0.00000 2.82867 R6 2.29921 -0.00008 -0.00002 0.00001 0.00000 2.29921 R7 2.54799 0.00077 0.00099 -0.00004 -0.00006 2.54793 R8 2.06202 0.00010 0.00033 -0.00002 0.00003 2.06205 R9 2.06202 0.00010 0.00033 -0.00002 0.00003 2.06205 R10 4.64486 0.00003 -0.00508 0.00060 -0.00443 4.64043 R11 4.64486 0.00003 -0.00508 0.00060 -0.00443 4.64043 R12 2.53619 -0.00002 -0.00004 0.00002 0.00000 2.53619 R13 2.07930 0.00000 -0.00001 0.00001 0.00000 2.07930 R14 2.73669 -0.00005 -0.00010 0.00005 -0.00001 2.73668 R15 2.08124 0.00000 0.00000 0.00000 0.00001 2.08124 R16 2.80039 -0.00001 0.00004 -0.00003 0.00000 2.80039 R17 2.53619 -0.00002 -0.00004 0.00002 0.00000 2.53619 R18 2.07930 0.00000 -0.00001 0.00001 0.00000 2.07930 R19 2.08124 0.00000 0.00000 0.00000 0.00001 2.08124 R20 2.80039 -0.00001 0.00004 -0.00003 0.00000 2.80039 R21 2.12771 -0.00003 -0.00011 -0.00002 0.00002 2.12773 R22 2.12684 -0.00001 0.00000 -0.00002 -0.00002 2.12682 R23 2.87609 -0.00005 -0.00039 0.00003 0.00003 2.87612 R24 2.12771 -0.00003 -0.00011 -0.00002 0.00002 2.12773 R25 2.12684 -0.00001 0.00000 -0.00002 -0.00002 2.12682 A1 1.88906 0.00008 0.00041 0.00004 -0.00004 1.88902 A2 2.04188 -0.00009 -0.00020 -0.00001 0.00003 2.04192 A3 2.35224 0.00001 -0.00021 -0.00002 0.00001 2.35225 A4 1.87639 0.00012 -0.00010 -0.00005 0.00002 1.87642 A5 1.88906 0.00008 0.00041 0.00004 -0.00004 1.88902 A6 2.04188 -0.00009 -0.00020 -0.00001 0.00003 2.04192 A7 2.35224 0.00001 -0.00021 -0.00002 0.00001 2.35225 A8 1.88513 -0.00014 -0.00036 -0.00001 0.00003 1.88516 A9 2.13093 0.00000 -0.00248 0.00004 0.00024 2.13118 A10 2.26712 0.00014 0.00285 -0.00003 -0.00027 2.26684 A11 1.88513 -0.00014 -0.00036 -0.00001 0.00003 1.88516 A12 2.13093 0.00000 -0.00248 0.00004 0.00024 2.13118 A13 2.26712 0.00014 0.00285 -0.00003 -0.00027 2.26684 A14 2.24379 -0.00025 -0.00159 0.00015 -0.00586 2.23793 A15 2.24379 -0.00025 -0.00159 0.00015 -0.00586 2.23793 A16 2.12683 0.00000 0.00003 -0.00001 0.00000 2.12684 A17 2.10650 0.00000 -0.00004 -0.00002 -0.00001 2.10649 A18 2.04984 0.00000 0.00001 0.00003 0.00001 2.04985 A19 2.11851 -0.00001 -0.00002 -0.00002 -0.00002 2.11848 A20 2.15318 0.00001 0.00003 0.00002 0.00003 2.15321 A21 2.01147 0.00000 -0.00001 0.00000 -0.00001 2.01146 A22 2.10650 0.00000 -0.00004 -0.00002 -0.00001 2.10649 A23 2.04984 0.00000 0.00001 0.00003 0.00001 2.04985 A24 2.12683 0.00000 0.00003 -0.00001 0.00000 2.12684 A25 2.11851 -0.00001 -0.00002 -0.00002 -0.00002 2.11848 A26 2.15318 0.00001 0.00003 0.00002 0.00003 2.15321 A27 2.01147 0.00000 -0.00001 0.00000 -0.00001 2.01146 A28 1.88657 -0.00008 -0.00032 -0.00015 0.00003 1.88660 A29 1.88567 0.00005 0.00013 0.00001 -0.00003 1.88564 A30 2.02350 0.00000 0.00001 0.00000 -0.00002 2.02349 A31 1.85572 -0.00003 -0.00015 -0.00001 0.00006 1.85578 A32 1.90234 0.00012 0.00056 0.00024 -0.00002 1.90232 A33 1.90290 -0.00006 -0.00025 -0.00009 0.00000 1.90290 A34 2.15191 -0.00003 -0.00410 -0.00139 -0.00624 2.14567 A35 2.02350 0.00000 0.00001 0.00000 -0.00002 2.02349 A36 1.88657 -0.00008 -0.00032 -0.00015 0.00003 1.88660 A37 1.88567 0.00005 0.00013 0.00001 -0.00003 1.88564 A38 1.90234 0.00012 0.00056 0.00024 -0.00002 1.90232 A39 1.90290 -0.00006 -0.00025 -0.00009 0.00000 1.90290 A40 1.85572 -0.00003 -0.00015 -0.00001 0.00006 1.85578 A41 2.15191 -0.00003 -0.00410 -0.00139 -0.00624 2.14567 D1 -0.00014 0.00000 0.00004 -0.00002 0.00004 -0.00011 D2 -3.14098 0.00000 0.00001 -0.00003 0.00001 -3.14097 D3 0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00007 D4 3.13956 -0.00001 0.00010 -0.00017 0.00000 3.13956 D5 3.14073 0.00000 0.00002 0.00002 0.00001 3.14074 D6 -0.00298 -0.00001 0.00014 -0.00016 0.00003 -0.00295 D7 0.00014 0.00000 -0.00004 0.00002 -0.00004 0.00011 D8 3.14098 0.00000 -0.00001 0.00003 -0.00001 3.14097 D9 -0.00009 0.00000 0.00003 -0.00001 0.00002 -0.00007 D10 -3.13956 0.00001 -0.00010 0.00017 0.00000 -3.13956 D11 -3.14073 0.00000 -0.00002 -0.00002 -0.00001 -3.14074 D12 0.00298 0.00001 -0.00014 0.00016 -0.00003 0.00295 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13925 0.00001 -0.00013 0.00021 -0.00003 -3.13927 D15 3.13925 -0.00001 0.00013 -0.00021 0.00003 3.13927 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.55909 0.00001 0.01673 -0.00015 0.01638 -2.54271 D18 0.58514 0.00002 0.01658 0.00008 0.01635 0.60149 D19 2.55909 -0.00001 -0.01673 0.00015 -0.01638 2.54271 D20 -0.58514 -0.00002 -0.01658 -0.00008 -0.01635 -0.60149 D21 -1.67953 0.00011 -0.01428 0.00014 -0.01246 -1.69199 D22 1.67953 -0.00011 0.01428 -0.00014 0.01246 1.69199 D23 0.00256 0.00001 -0.00005 0.00002 -0.00011 0.00245 D24 3.13512 0.00001 -0.00010 -0.00004 -0.00021 3.13491 D25 -3.13455 0.00003 0.00002 0.00005 -0.00017 -3.13472 D26 -0.00199 0.00003 -0.00003 -0.00001 -0.00027 -0.00226 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13730 -0.00002 -0.00007 -0.00003 0.00006 3.13736 D29 -3.13730 0.00002 0.00007 0.00003 -0.00006 -3.13736 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00190 -0.00003 0.00003 0.00001 0.00026 0.00216 D32 2.14279 0.00006 0.00052 0.00019 0.00024 2.14303 D33 -2.13901 0.00001 0.00026 0.00011 0.00030 -2.13871 D34 3.13497 -0.00003 -0.00002 -0.00004 0.00016 3.13513 D35 -1.00733 0.00006 0.00047 0.00015 0.00014 -1.00719 D36 0.99406 0.00001 0.00021 0.00006 0.00021 0.99426 D37 3.13455 -0.00003 -0.00002 -0.00005 0.00017 3.13472 D38 0.00199 -0.00003 0.00003 0.00001 0.00027 0.00226 D39 -0.00256 -0.00001 0.00005 -0.00002 0.00011 -0.00245 D40 -3.13512 -0.00001 0.00010 0.00004 0.00021 -3.13491 D41 -2.14279 -0.00006 -0.00052 -0.00019 -0.00024 -2.14303 D42 2.13901 -0.00001 -0.00026 -0.00011 -0.00030 2.13871 D43 -0.00190 0.00003 -0.00003 -0.00001 -0.00026 -0.00216 D44 1.00733 -0.00006 -0.00047 -0.00015 -0.00014 1.00719 D45 -0.99406 -0.00001 -0.00021 -0.00006 -0.00021 -0.99426 D46 -3.13497 0.00003 0.00002 0.00004 -0.00016 -3.13513 D47 0.74174 -0.00004 -0.00275 -0.00018 -0.00261 0.73914 D48 2.76278 -0.00003 -0.00283 -0.00025 -0.00260 2.76018 D49 -1.47147 -0.00006 -0.00292 -0.00024 -0.00258 -1.47405 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13256 0.00002 -0.00002 0.00001 0.00000 -2.13256 D52 2.13181 0.00002 -0.00002 -0.00005 -0.00006 2.13175 D53 2.13256 -0.00002 0.00002 -0.00001 0.00000 2.13256 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01882 0.00000 0.00000 -0.00007 -0.00006 -2.01887 D56 -2.13181 -0.00002 0.00002 0.00005 0.00006 -2.13175 D57 2.01882 0.00000 0.00000 0.00007 0.00006 2.01887 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.74174 0.00004 0.00275 0.00018 0.00261 -0.73914 D60 1.47147 0.00006 0.00292 0.00024 0.00258 1.47405 D61 -2.76278 0.00003 0.00283 0.00025 0.00260 -2.76018 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.027865 0.001800 NO RMS Displacement 0.005565 0.001200 NO Predicted change in Energy=-1.592255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026810 -0.802686 0.000360 2 8 0 0.256579 -1.603911 -1.136641 3 6 0 0.026810 -0.802686 -2.273642 4 6 0 -0.365452 0.565712 -1.810793 5 6 0 -0.365452 0.565712 -0.462489 6 1 0 -0.598061 1.370114 -2.510453 7 1 0 -0.598061 1.370114 0.237171 8 8 0 0.178482 -1.329133 -3.360003 9 8 0 0.178482 -1.329133 1.086721 10 6 0 -3.339332 3.883278 -1.860735 11 6 0 -2.221393 4.169849 -2.545791 12 1 0 -4.286226 3.644817 -2.367914 13 1 0 -2.210195 4.179390 -3.647040 14 6 0 -3.339332 3.883278 -0.412547 15 6 0 -2.221393 4.169849 0.272509 16 1 0 -4.286226 3.644817 0.094632 17 1 0 -2.210195 4.179390 1.373758 18 6 0 -0.931194 4.503468 -0.375652 19 1 0 -0.156576 3.773115 -0.009175 20 1 0 -0.608731 5.517391 -0.008713 21 6 0 -0.931194 4.503468 -1.897630 22 1 0 -0.156576 3.773115 -2.264107 23 1 0 -0.608731 5.517391 -2.264569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409796 0.000000 3 C 2.274002 1.409796 0.000000 4 C 2.303618 2.355560 1.496867 0.000000 5 C 1.496867 2.355560 2.303618 1.348304 0.000000 6 H 3.378714 3.385645 2.273236 1.091189 2.212539 7 H 2.273236 3.385645 3.378714 2.212539 1.091189 8 O 3.404731 2.241638 1.216689 2.507260 3.504553 9 O 1.216689 2.241638 3.404731 3.504553 2.507260 10 C 6.062413 6.600313 5.784433 4.455638 4.669615 11 C 6.021911 6.439127 5.463935 4.120018 4.557902 12 H 6.632593 7.049982 6.196083 5.016348 5.337041 13 H 6.567253 6.770055 5.631296 4.453488 5.157821 14 C 5.784433 6.600313 6.062413 4.669615 4.455638 15 C 5.463935 6.439127 6.021911 4.557902 4.120018 16 H 6.196083 7.049982 6.632593 5.337041 5.016348 17 H 5.631296 6.770055 6.567253 5.157821 4.453488 18 C 5.405037 6.268172 5.716240 4.229139 3.979136 19 H 4.579484 5.509472 5.108757 3.684683 3.246006 20 H 6.351958 7.261813 6.743678 5.275017 4.978376 21 C 5.716240 6.268172 5.405037 3.979136 4.229139 22 H 5.108757 5.509472 4.579484 3.246006 3.684683 23 H 6.743678 7.261813 6.351958 4.978376 5.275017 6 7 8 9 10 6 H 0.000000 7 H 2.747624 0.000000 8 O 2.934397 4.563838 0.000000 9 O 4.563838 2.934397 4.446725 0.000000 10 C 3.775275 4.269868 6.464677 6.944908 0.000000 11 C 3.236507 4.268326 6.054845 7.013797 1.342093 12 H 4.335569 5.056017 6.757073 7.523849 1.100319 13 H 3.432614 5.057481 6.010989 7.645790 2.133898 14 C 4.269868 3.775275 6.944908 6.464677 1.448188 15 C 4.268326 3.236507 7.013797 6.054845 2.425416 16 H 5.056017 4.335569 7.523849 6.757073 2.185619 17 H 5.057481 3.432614 7.645790 6.010989 3.438689 18 C 3.806082 3.210052 6.645070 6.114666 2.896418 19 H 3.496529 2.455607 6.113366 5.229358 3.683795 20 H 4.843421 4.154574 7.663272 6.978150 3.681914 21 C 3.210052 3.806082 6.114666 6.645070 2.486992 22 H 2.455607 3.496529 5.229358 6.113366 3.210106 23 H 4.154574 4.843421 6.978150 7.663272 3.207739 11 12 13 14 15 11 C 0.000000 12 H 2.137951 0.000000 13 H 1.101347 2.496365 0.000000 14 C 2.425416 2.185619 3.438689 0.000000 15 C 2.818300 3.392791 3.919577 1.342093 0.000000 16 H 3.392791 2.462547 4.312283 1.100319 2.137951 17 H 3.919577 4.312283 5.020798 2.133898 1.101347 18 C 2.546649 3.995326 3.527443 2.486992 1.481901 19 H 3.294737 4.757533 4.197198 3.210106 2.121371 20 H 3.294437 4.753560 4.194324 3.207739 2.120291 21 C 1.481901 3.494952 2.191189 2.896418 2.546649 22 H 2.121371 4.132946 2.508967 3.683795 3.294737 23 H 2.120291 4.128097 2.503230 3.681914 3.294437 16 17 18 19 20 16 H 0.000000 17 H 2.496365 0.000000 18 C 3.494952 2.191189 0.000000 19 H 4.132946 2.508967 1.125945 0.000000 20 H 4.128097 2.503230 1.125463 1.801928 0.000000 21 C 3.995326 3.527443 1.521978 2.167881 2.167955 22 H 4.757533 4.197198 2.167881 2.254932 2.886823 23 H 4.753560 4.194324 2.167955 2.886823 2.255855 21 22 23 21 C 0.000000 22 H 1.125945 0.000000 23 H 1.125463 1.801928 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028094 -2.610682 1.137001 2 8 0 -0.136377 -3.437138 0.000000 3 6 0 -0.028094 -2.610682 -1.137001 4 6 0 0.156985 -1.199255 -0.674152 5 6 0 0.156985 -1.199255 0.674152 6 1 0 0.263928 -0.368753 -1.373812 7 1 0 0.263928 -0.368753 1.373812 8 8 0 -0.098598 -3.153987 -2.223362 9 8 0 -0.098598 -3.153987 2.223362 10 6 0 -1.249885 3.028148 -0.724094 11 6 0 -0.110289 2.845852 -1.409150 12 1 0 -2.213424 3.186463 -1.231273 13 1 0 -0.096218 2.850145 -2.510399 14 6 0 -1.249885 3.028148 0.724094 15 6 0 -0.110289 2.845852 1.409150 16 1 0 -2.213424 3.186463 1.231273 17 1 0 -0.096218 2.850145 2.510399 18 6 0 1.206056 2.638119 0.760989 19 1 0 1.625782 1.659713 1.127466 20 1 0 1.905596 3.439783 1.127928 21 6 0 1.206056 2.638119 -0.760989 22 1 0 1.625782 1.659713 -1.127466 23 1 0 1.905596 3.439783 -1.127928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2780409 0.3491957 0.3063587 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.2853051508 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000102 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 25 Cut=1.00D-07 Err=6.68D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946579930903E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005275 -0.000026865 -0.000140735 2 8 -0.000028246 0.000123707 0.000000000 3 6 -0.000005275 -0.000026865 0.000140735 4 6 0.000031513 0.000037642 -0.000695303 5 6 0.000031513 0.000037642 0.000695303 6 1 -0.000045066 -0.000089439 -0.000301444 7 1 -0.000045066 -0.000089439 0.000301444 8 8 0.000003896 -0.000005556 0.000094031 9 8 0.000003896 -0.000005556 -0.000094031 10 6 0.000008172 -0.000004463 0.000023805 11 6 0.000008425 -0.000025584 0.000010776 12 1 0.000001477 0.000000316 0.000003248 13 1 -0.000005010 0.000007105 -0.000001284 14 6 0.000008172 -0.000004463 -0.000023805 15 6 0.000008425 -0.000025584 -0.000010776 16 1 0.000001477 0.000000316 -0.000003248 17 1 -0.000005010 0.000007105 0.000001284 18 6 0.000005071 -0.000042337 -0.000160766 19 1 -0.000014119 0.000092852 0.000064431 20 1 0.000025040 -0.000005524 -0.000029570 21 6 0.000005071 -0.000042337 0.000160766 22 1 -0.000014119 0.000092852 -0.000064431 23 1 0.000025040 -0.000005524 0.000029570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695303 RMS 0.000139149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818375 RMS 0.000096179 Search for a local minimum. Step number 41 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 31 32 33 34 35 36 37 39 40 41 DE= -1.58D-06 DEPred=-1.59D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 3.4374D-01 1.2037D-01 Trust test= 9.94D-01 RLast= 4.01D-02 DXMaxT set to 2.04D-01 ITU= 1 1 1 -1 -1 1 -1 1 -1 1 1 1 0 0 -1 -1 1 -1 1 1 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00016 0.00074 0.00548 0.00613 0.00776 Eigenvalues --- 0.00991 0.01121 0.01341 0.01447 0.01471 Eigenvalues --- 0.01613 0.01656 0.01899 0.02094 0.02108 Eigenvalues --- 0.02374 0.02575 0.03231 0.03694 0.04122 Eigenvalues --- 0.04555 0.05038 0.05542 0.06091 0.06297 Eigenvalues --- 0.07739 0.08423 0.10633 0.15969 0.15974 Eigenvalues --- 0.15999 0.16000 0.16036 0.18249 0.20288 Eigenvalues --- 0.22000 0.22584 0.24623 0.25000 0.25155 Eigenvalues --- 0.30039 0.30277 0.30950 0.31216 0.32393 Eigenvalues --- 0.32889 0.33380 0.33491 0.33547 0.33550 Eigenvalues --- 0.33864 0.33972 0.34660 0.35352 0.38449 Eigenvalues --- 0.41695 0.42921 0.47641 0.53578 0.65140 Eigenvalues --- 0.76288 0.96567 1.11008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.11666612D-06. DidBck=T Rises=F RFO-DIIS coefs: -4.52311 6.49804 -0.14448 -0.15346 -0.67698 Iteration 1 RMS(Cart)= 0.00864421 RMS(Int)= 0.00102955 Iteration 2 RMS(Cart)= 0.00008699 RMS(Int)= 0.00102828 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00102828 ClnCor: largest displacement from symmetrization is 1.61D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66413 -0.00014 -0.00043 -0.00002 0.00012 2.66425 R2 2.82867 -0.00006 0.00022 -0.00003 -0.00003 2.82863 R3 2.29921 -0.00008 0.00002 -0.00003 -0.00002 2.29919 R4 2.66413 -0.00014 -0.00043 -0.00002 0.00012 2.66425 R5 2.82867 -0.00006 0.00022 -0.00003 -0.00003 2.82863 R6 2.29921 -0.00008 0.00002 -0.00003 -0.00002 2.29919 R7 2.54793 0.00082 0.00093 0.00015 -0.00016 2.54777 R8 2.06205 0.00010 0.00025 0.00010 0.00001 2.06206 R9 2.06205 0.00010 0.00025 0.00010 0.00001 2.06206 R10 4.64043 0.00003 -0.00021 -0.00593 -0.00609 4.63433 R11 4.64043 0.00003 -0.00021 -0.00593 -0.00609 4.63433 R12 2.53619 -0.00001 -0.00003 -0.00002 -0.00002 2.53617 R13 2.07930 0.00000 0.00003 -0.00003 -0.00001 2.07930 R14 2.73668 -0.00004 -0.00002 -0.00009 -0.00006 2.73662 R15 2.08124 0.00000 -0.00004 0.00004 0.00000 2.08125 R16 2.80039 -0.00001 -0.00007 0.00009 0.00000 2.80038 R17 2.53619 -0.00001 -0.00003 -0.00002 -0.00002 2.53617 R18 2.07930 0.00000 0.00003 -0.00003 -0.00001 2.07930 R19 2.08124 0.00000 -0.00004 0.00004 0.00000 2.08125 R20 2.80039 -0.00001 -0.00007 0.00009 0.00000 2.80038 R21 2.12773 -0.00003 -0.00015 0.00001 0.00003 2.12776 R22 2.12682 -0.00001 0.00001 -0.00002 0.00000 2.12681 R23 2.87612 -0.00005 -0.00034 -0.00011 0.00003 2.87615 R24 2.12773 -0.00003 -0.00015 0.00001 0.00003 2.12776 R25 2.12682 -0.00001 0.00001 -0.00002 0.00000 2.12681 A1 1.88902 0.00009 0.00053 -0.00008 -0.00015 1.88887 A2 2.04192 -0.00010 -0.00035 0.00013 0.00009 2.04200 A3 2.35225 0.00001 -0.00019 -0.00005 0.00006 2.35231 A4 1.87642 0.00012 -0.00026 0.00014 0.00010 1.87651 A5 1.88902 0.00009 0.00053 -0.00008 -0.00015 1.88887 A6 2.04192 -0.00010 -0.00035 0.00013 0.00009 2.04200 A7 2.35225 0.00001 -0.00019 -0.00005 0.00006 2.35231 A8 1.88516 -0.00015 -0.00040 0.00001 0.00010 1.88526 A9 2.13118 0.00001 -0.00272 0.00003 0.00063 2.13181 A10 2.26684 0.00015 0.00312 -0.00004 -0.00073 2.26611 A11 1.88516 -0.00015 -0.00040 0.00001 0.00010 1.88526 A12 2.13118 0.00001 -0.00272 0.00003 0.00063 2.13181 A13 2.26684 0.00015 0.00312 -0.00004 -0.00073 2.26611 A14 2.23793 -0.00027 -0.00403 0.00036 -0.00912 2.22881 A15 2.23793 -0.00027 -0.00403 0.00036 -0.00912 2.22881 A16 2.12684 0.00000 0.00002 0.00001 0.00001 2.12685 A17 2.10649 0.00000 0.00001 -0.00007 -0.00001 2.10648 A18 2.04985 0.00000 -0.00003 0.00006 0.00000 2.04985 A19 2.11848 0.00000 0.00010 -0.00014 -0.00003 2.11845 A20 2.15321 0.00000 -0.00008 0.00014 0.00004 2.15324 A21 2.01146 0.00000 -0.00002 0.00001 0.00000 2.01146 A22 2.10649 0.00000 0.00001 -0.00007 -0.00001 2.10648 A23 2.04985 0.00000 -0.00003 0.00006 0.00000 2.04985 A24 2.12684 0.00000 0.00002 0.00001 0.00001 2.12685 A25 2.11848 0.00000 0.00010 -0.00014 -0.00003 2.11845 A26 2.15321 0.00000 -0.00008 0.00014 0.00004 2.15324 A27 2.01146 0.00000 -0.00002 0.00001 0.00000 2.01146 A28 1.88660 -0.00009 -0.00050 0.00001 0.00014 1.88674 A29 1.88564 0.00005 0.00013 0.00007 -0.00003 1.88561 A30 2.02349 0.00000 0.00008 -0.00007 -0.00003 2.02346 A31 1.85578 -0.00003 -0.00027 0.00006 0.00007 1.85585 A32 1.90232 0.00012 0.00073 0.00010 -0.00020 1.90212 A33 1.90290 -0.00006 -0.00020 -0.00017 0.00006 1.90297 A34 2.14567 -0.00003 0.00107 -0.00567 -0.00556 2.14010 A35 2.02349 0.00000 0.00008 -0.00007 -0.00003 2.02346 A36 1.88660 -0.00009 -0.00050 0.00001 0.00014 1.88674 A37 1.88564 0.00005 0.00013 0.00007 -0.00003 1.88561 A38 1.90232 0.00012 0.00073 0.00010 -0.00020 1.90212 A39 1.90290 -0.00006 -0.00020 -0.00017 0.00006 1.90297 A40 1.85578 -0.00003 -0.00027 0.00006 0.00007 1.85585 A41 2.14567 -0.00003 0.00107 -0.00567 -0.00556 2.14010 D1 -0.00011 0.00000 -0.00008 0.00004 -0.00001 -0.00012 D2 -3.14097 0.00000 0.00002 -0.00006 0.00001 -3.14096 D3 0.00007 0.00000 0.00005 -0.00003 0.00001 0.00007 D4 3.13956 0.00000 0.00017 -0.00020 0.00008 3.13963 D5 3.14074 0.00000 -0.00008 0.00010 -0.00002 3.14073 D6 -0.00295 -0.00001 0.00005 -0.00008 0.00005 -0.00290 D7 0.00011 0.00000 0.00008 -0.00004 0.00001 0.00012 D8 3.14097 0.00000 -0.00002 0.00006 -0.00001 3.14096 D9 -0.00007 0.00000 -0.00005 0.00003 -0.00001 -0.00007 D10 -3.13956 0.00000 -0.00017 0.00020 -0.00008 -3.13963 D11 -3.14074 0.00000 0.00008 -0.00010 0.00002 -3.14073 D12 0.00295 0.00001 -0.00005 0.00008 -0.00005 0.00290 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13927 0.00001 -0.00012 0.00020 -0.00008 -3.13935 D15 3.13927 -0.00001 0.00012 -0.00020 0.00008 3.13935 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.54271 0.00001 0.02710 -0.00140 0.02541 -2.51730 D18 0.60149 0.00001 0.02696 -0.00118 0.02532 0.62681 D19 2.54271 -0.00001 -0.02710 0.00140 -0.02541 2.51730 D20 -0.60149 -0.00001 -0.02696 0.00118 -0.02532 -0.62681 D21 -1.69199 0.00012 -0.02123 0.00020 -0.01897 -1.71096 D22 1.69199 -0.00012 0.02123 -0.00020 0.01897 1.71096 D23 0.00245 0.00001 0.00032 -0.00027 -0.00004 0.00241 D24 3.13491 0.00001 0.00013 -0.00014 -0.00011 3.13480 D25 -3.13472 0.00004 0.00072 -0.00051 -0.00008 -3.13480 D26 -0.00226 0.00004 0.00053 -0.00038 -0.00015 -0.00241 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13736 -0.00002 -0.00038 0.00023 0.00004 3.13740 D29 -3.13736 0.00002 0.00038 -0.00023 -0.00004 -3.13740 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00216 -0.00003 -0.00050 0.00036 0.00014 0.00230 D32 2.14303 0.00006 0.00011 0.00046 -0.00004 2.14299 D33 -2.13871 0.00001 -0.00040 0.00057 0.00010 -2.13861 D34 3.13513 -0.00003 -0.00069 0.00048 0.00008 3.13521 D35 -1.00719 0.00006 -0.00007 0.00058 -0.00010 -1.00729 D36 0.99426 0.00001 -0.00058 0.00070 0.00004 0.99430 D37 3.13472 -0.00004 -0.00072 0.00051 0.00008 3.13480 D38 0.00226 -0.00004 -0.00053 0.00038 0.00015 0.00241 D39 -0.00245 -0.00001 -0.00032 0.00027 0.00004 -0.00241 D40 -3.13491 -0.00001 -0.00013 0.00014 0.00011 -3.13480 D41 -2.14303 -0.00006 -0.00011 -0.00046 0.00004 -2.14299 D42 2.13871 -0.00001 0.00040 -0.00057 -0.00010 2.13861 D43 -0.00216 0.00003 0.00050 -0.00036 -0.00014 -0.00230 D44 1.00719 -0.00006 0.00007 -0.00058 0.00010 1.00729 D45 -0.99426 -0.00001 0.00058 -0.00070 -0.00004 -0.99430 D46 -3.13513 0.00003 0.00069 -0.00048 -0.00008 -3.13521 D47 0.73914 -0.00004 -0.00046 -0.00240 -0.00242 0.73672 D48 2.76018 -0.00004 -0.00069 -0.00228 -0.00235 2.75783 D49 -1.47405 -0.00006 -0.00070 -0.00239 -0.00234 -1.47639 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13256 0.00002 0.00003 -0.00005 0.00000 -2.13256 D52 2.13175 0.00002 0.00007 -0.00009 0.00000 2.13175 D53 2.13256 -0.00002 -0.00003 0.00005 0.00000 2.13256 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01887 0.00000 0.00004 -0.00004 0.00000 -2.01888 D56 -2.13175 -0.00002 -0.00007 0.00009 0.00000 -2.13175 D57 2.01887 0.00000 -0.00004 0.00004 0.00000 2.01888 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.73914 0.00004 0.00046 0.00240 0.00242 -0.73672 D60 1.47405 0.00006 0.00070 0.00239 0.00234 1.47639 D61 -2.76018 0.00004 0.00069 0.00228 0.00235 -2.75783 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.042482 0.001800 NO RMS Displacement 0.008696 0.001200 NO Predicted change in Energy=-7.125149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031676 -0.796820 0.000453 2 8 0 0.271507 -1.595073 -1.136641 3 6 0 0.031676 -0.796820 -2.273735 4 6 0 -0.377746 0.566477 -1.810751 5 6 0 -0.377746 0.566477 -0.462531 6 1 0 -0.620541 1.368403 -2.509801 7 1 0 -0.620541 1.368403 0.236519 8 8 0 0.189958 -1.321270 -3.360110 9 8 0 0.189958 -1.321270 1.086828 10 6 0 -3.339098 3.885990 -1.860720 11 6 0 -2.220078 4.168300 -2.545761 12 1 0 -4.286881 3.651102 -2.367898 13 1 0 -2.208852 4.177715 -3.647012 14 6 0 -3.339098 3.885990 -0.412562 15 6 0 -2.220078 4.168300 0.272479 16 1 0 -4.286881 3.651102 0.094616 17 1 0 -2.208852 4.177715 1.373730 18 6 0 -0.928646 4.497182 -0.375645 19 1 0 -0.156650 3.763926 -0.009378 20 1 0 -0.602475 5.509891 -0.008638 21 6 0 -0.928646 4.497182 -1.897637 22 1 0 -0.156650 3.763926 -2.263904 23 1 0 -0.602475 5.509891 -2.264644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409862 0.000000 3 C 2.274189 1.409862 0.000000 4 C 2.303620 2.355472 1.496849 0.000000 5 C 1.496849 2.355472 2.303620 1.348220 0.000000 6 H 3.378602 3.385780 2.273610 1.091195 2.212092 7 H 2.273610 3.385780 3.378602 2.212092 1.091195 8 O 3.404921 2.241747 1.216680 2.507267 3.504545 9 O 1.216680 2.241747 3.404921 3.504545 2.507267 10 C 6.062572 6.603241 5.784583 4.448737 4.663014 11 C 6.017143 6.435066 5.458645 4.111880 4.550513 12 H 6.636492 7.058133 6.200226 5.010655 5.331667 13 H 6.562771 6.766034 5.625998 4.445880 5.151205 14 C 5.784583 6.603241 6.062572 4.663014 4.448737 15 C 5.458645 6.435066 6.017143 4.550513 4.111880 16 H 6.200226 7.058133 6.636492 5.331667 5.010655 17 H 5.625998 6.766034 6.562771 5.151205 4.445880 18 C 5.393526 6.255801 5.705385 4.220600 3.970074 19 H 4.564643 5.492987 5.095407 3.676616 3.236960 20 H 6.338520 7.246844 6.731078 5.266447 4.969293 21 C 5.705385 6.255801 5.393526 3.970074 4.220600 22 H 5.095407 5.492987 4.564643 3.236960 3.676616 23 H 6.731078 7.246844 6.338520 4.969293 5.266447 6 7 8 9 10 6 H 0.000000 7 H 2.746320 0.000000 8 O 2.935008 4.563659 0.000000 9 O 4.563659 2.935008 4.446937 0.000000 10 C 3.761661 4.257605 6.466680 6.946785 0.000000 11 C 3.224784 4.258993 6.050356 7.009946 1.342082 12 H 4.321215 5.043387 6.763952 7.530053 1.100316 13 H 3.421727 5.049433 6.006283 7.642144 2.133869 14 C 4.257605 3.761661 6.946785 6.466680 1.448158 15 C 4.258993 3.224784 7.009946 6.050356 2.425375 16 H 5.043387 4.321215 7.530053 6.763952 2.185590 17 H 5.049433 3.421727 7.642144 6.006283 3.438637 18 C 3.799843 3.202957 6.634206 6.102826 2.896425 19 H 3.493685 2.452384 6.099734 5.213542 3.683794 20 H 4.838188 4.148777 7.650168 6.963674 3.681897 21 C 3.202957 3.799843 6.102826 6.634206 2.487005 22 H 2.452384 3.493685 5.213542 6.099734 3.210207 23 H 4.148777 4.838188 6.963674 7.650168 3.207696 11 12 13 14 15 11 C 0.000000 12 H 2.137944 0.000000 13 H 1.101348 2.496329 0.000000 14 C 2.425375 2.185590 3.438637 0.000000 15 C 2.818240 3.392751 3.919518 1.342082 0.000000 16 H 3.392751 2.462514 4.312228 1.100316 2.137944 17 H 3.919518 4.312228 5.020742 2.133869 1.101348 18 C 2.546638 3.995331 3.527439 2.487005 1.481899 19 H 3.294616 4.757537 4.197039 3.210207 2.121485 20 H 3.294465 4.753531 4.194390 3.207696 2.120268 21 C 1.481899 3.494959 2.191187 2.896425 2.546638 22 H 2.121485 4.133081 2.509132 3.683794 3.294616 23 H 2.120268 4.128027 2.503215 3.681897 3.294465 16 17 18 19 20 16 H 0.000000 17 H 2.496329 0.000000 18 C 3.494959 2.191187 0.000000 19 H 4.133081 2.509132 1.125964 0.000000 20 H 4.128027 2.503215 1.125460 1.801987 0.000000 21 C 3.995331 3.527439 1.521992 2.167755 2.168014 22 H 4.757537 4.197039 2.167755 2.254525 2.886759 23 H 4.753531 4.194390 2.168014 2.886759 2.256005 21 22 23 21 C 0.000000 22 H 1.125964 0.000000 23 H 1.125460 1.801987 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029704 -2.608026 1.137094 2 8 0 -0.129272 -3.435560 0.000000 3 6 0 -0.029704 -2.608026 -1.137094 4 6 0 0.140504 -1.194791 -0.674110 5 6 0 0.140504 -1.194791 0.674110 6 1 0 0.238827 -0.362705 -1.373160 7 1 0 0.238827 -0.362705 1.373160 8 8 0 -0.094466 -3.151999 -2.223469 9 8 0 -0.094466 -3.151999 2.223469 10 6 0 -1.245422 3.032262 -0.724079 11 6 0 -0.106918 2.843290 -1.409120 12 1 0 -2.208020 3.196186 -1.231257 13 1 0 -0.092862 2.847428 -2.510371 14 6 0 -1.245422 3.032262 0.724079 15 6 0 -0.106918 2.843290 1.409120 16 1 0 -2.208020 3.196186 1.231257 17 1 0 -0.092862 2.847428 2.510371 18 6 0 1.208232 2.628021 0.760996 19 1 0 1.622385 1.647144 1.127263 20 1 0 1.912331 3.425650 1.128003 21 6 0 1.208232 2.628021 -0.760996 22 1 0 1.622385 1.647144 -1.127263 23 1 0 1.912331 3.425650 -1.128003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2792123 0.3498613 0.3067990 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.4161199330 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000438 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.62D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946589410580E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007650 -0.000014650 -0.000211167 2 8 -0.000034045 0.000133250 0.000000000 3 6 -0.000007650 -0.000014650 0.000211167 4 6 0.000021385 0.000051654 -0.000803902 5 6 0.000021385 0.000051654 0.000803902 6 1 -0.000032760 -0.000111104 -0.000357823 7 1 -0.000032760 -0.000111104 0.000357823 8 8 0.000006981 -0.000016955 0.000104252 9 8 0.000006981 -0.000016955 -0.000104252 10 6 -0.000004582 -0.000009281 0.000008979 11 6 0.000030967 -0.000028983 -0.000010945 12 1 -0.000001833 0.000000516 0.000000195 13 1 -0.000002866 0.000009641 -0.000004431 14 6 -0.000004582 -0.000009281 -0.000008979 15 6 0.000030967 -0.000028983 0.000010945 16 1 -0.000001833 0.000000516 -0.000000195 17 1 -0.000002866 0.000009641 0.000004431 18 6 0.000006458 -0.000043880 -0.000174741 19 1 -0.000026786 0.000104314 0.000082380 20 1 0.000027709 -0.000007900 -0.000032316 21 6 0.000006458 -0.000043880 0.000174741 22 1 -0.000026786 0.000104314 -0.000082380 23 1 0.000027709 -0.000007900 0.000032316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803902 RMS 0.000162531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941252 RMS 0.000112694 Search for a local minimum. Step number 42 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 31 32 33 34 35 36 37 39 40 41 42 DE= -9.48D-07 DEPred=-7.13D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.03D-02 DXMaxT set to 2.04D-01 ITU= 0 1 1 1 -1 -1 1 -1 1 -1 1 1 1 0 0 -1 -1 1 -1 1 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00021 0.00069 0.00547 0.00616 0.00788 Eigenvalues --- 0.00991 0.01117 0.01164 0.01341 0.01445 Eigenvalues --- 0.01579 0.01613 0.01899 0.02094 0.02108 Eigenvalues --- 0.02374 0.02578 0.02697 0.03687 0.04126 Eigenvalues --- 0.04535 0.05037 0.05370 0.06198 0.06284 Eigenvalues --- 0.07738 0.08442 0.10621 0.15946 0.15969 Eigenvalues --- 0.15999 0.16000 0.16031 0.18243 0.19969 Eigenvalues --- 0.22000 0.22584 0.24526 0.25000 0.25366 Eigenvalues --- 0.30043 0.30327 0.30950 0.31217 0.32562 Eigenvalues --- 0.32889 0.33360 0.33491 0.33550 0.33552 Eigenvalues --- 0.33840 0.33978 0.34648 0.35288 0.38728 Eigenvalues --- 0.41739 0.42921 0.47938 0.53577 0.66929 Eigenvalues --- 0.78208 0.96567 1.11341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.79831664D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.76015 3.29288 -1.02859 0.66139 -0.16552 Iteration 1 RMS(Cart)= 0.00901184 RMS(Int)= 0.00088324 Iteration 2 RMS(Cart)= 0.00005787 RMS(Int)= 0.00088279 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00088279 ClnCor: largest displacement from symmetrization is 1.92D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66425 -0.00019 -0.00064 0.00003 -0.00011 2.66414 R2 2.82863 -0.00008 0.00027 -0.00006 0.00002 2.82865 R3 2.29919 -0.00008 0.00003 -0.00002 0.00002 2.29921 R4 2.66425 -0.00019 -0.00064 0.00003 -0.00011 2.66414 R5 2.82863 -0.00008 0.00027 -0.00006 0.00002 2.82865 R6 2.29919 -0.00008 0.00003 -0.00002 0.00002 2.29921 R7 2.54777 0.00094 0.00120 0.00015 0.00027 2.54804 R8 2.06206 0.00011 0.00027 0.00009 0.00007 2.06213 R9 2.06206 0.00011 0.00027 0.00009 0.00007 2.06213 R10 4.63433 0.00004 0.01056 -0.00191 0.00870 4.64303 R11 4.63433 0.00004 0.01056 -0.00191 0.00870 4.64303 R12 2.53617 0.00001 0.00000 0.00000 0.00002 2.53619 R13 2.07930 0.00000 0.00001 -0.00001 0.00000 2.07930 R14 2.73662 0.00000 0.00002 -0.00003 0.00003 2.73665 R15 2.08125 0.00000 -0.00001 0.00002 0.00001 2.08125 R16 2.80038 -0.00001 -0.00001 -0.00002 -0.00005 2.80034 R17 2.53617 0.00001 0.00000 0.00000 0.00002 2.53619 R18 2.07930 0.00000 0.00001 -0.00001 0.00000 2.07930 R19 2.08125 0.00000 -0.00001 0.00002 0.00001 2.08125 R20 2.80038 -0.00001 -0.00001 -0.00002 -0.00005 2.80034 R21 2.12776 -0.00003 -0.00018 -0.00003 -0.00006 2.12770 R22 2.12681 -0.00001 0.00001 0.00004 0.00004 2.12685 R23 2.87615 -0.00003 -0.00039 -0.00013 -0.00010 2.87605 R24 2.12776 -0.00003 -0.00018 -0.00003 -0.00006 2.12770 R25 2.12681 -0.00001 0.00001 0.00004 0.00004 2.12685 A1 1.88887 0.00013 0.00074 -0.00007 0.00014 1.88902 A2 2.04200 -0.00014 -0.00041 0.00006 -0.00010 2.04191 A3 2.35231 0.00001 -0.00032 0.00002 -0.00005 2.35226 A4 1.87651 0.00012 -0.00037 0.00011 -0.00007 1.87644 A5 1.88887 0.00013 0.00074 -0.00007 0.00014 1.88902 A6 2.04200 -0.00014 -0.00041 0.00006 -0.00010 2.04191 A7 2.35231 0.00001 -0.00032 0.00002 -0.00005 2.35226 A8 1.88526 -0.00019 -0.00055 0.00002 -0.00011 1.88515 A9 2.13181 0.00001 -0.00363 0.00022 -0.00056 2.13125 A10 2.26611 0.00018 0.00418 -0.00024 0.00067 2.26678 A11 1.88526 -0.00019 -0.00055 0.00002 -0.00011 1.88515 A12 2.13181 0.00001 -0.00363 0.00022 -0.00056 2.13125 A13 2.26611 0.00018 0.00418 -0.00024 0.00067 2.26678 A14 2.22881 -0.00032 0.01079 0.00001 0.00610 2.23491 A15 2.22881 -0.00032 0.01079 0.00001 0.00610 2.23491 A16 2.12685 0.00000 0.00002 -0.00001 -0.00001 2.12683 A17 2.10648 0.00000 -0.00002 -0.00005 -0.00002 2.10646 A18 2.04985 0.00000 0.00000 0.00005 0.00003 2.04988 A19 2.11845 0.00000 0.00007 -0.00011 -0.00003 2.11842 A20 2.15324 -0.00001 -0.00005 0.00006 0.00000 2.15324 A21 2.01146 0.00000 -0.00002 0.00004 0.00003 2.01149 A22 2.10648 0.00000 -0.00002 -0.00005 -0.00002 2.10646 A23 2.04985 0.00000 0.00000 0.00005 0.00003 2.04988 A24 2.12685 0.00000 0.00002 -0.00001 -0.00001 2.12683 A25 2.11845 0.00000 0.00007 -0.00011 -0.00003 2.11842 A26 2.15324 -0.00001 -0.00005 0.00006 0.00000 2.15324 A27 2.01146 0.00000 -0.00002 0.00004 0.00003 2.01149 A28 1.88674 -0.00011 -0.00071 0.00005 -0.00014 1.88660 A29 1.88561 0.00006 0.00016 0.00013 0.00010 1.88571 A30 2.02346 0.00001 0.00007 -0.00002 0.00002 2.02348 A31 1.85585 -0.00003 -0.00034 -0.00007 -0.00018 1.85567 A32 1.90212 0.00014 0.00112 -0.00004 0.00021 1.90233 A33 1.90297 -0.00007 -0.00035 -0.00006 -0.00005 1.90292 A34 2.14010 -0.00004 0.00354 -0.00476 -0.00203 2.13807 A35 2.02346 0.00001 0.00007 -0.00002 0.00002 2.02348 A36 1.88674 -0.00011 -0.00071 0.00005 -0.00014 1.88660 A37 1.88561 0.00006 0.00016 0.00013 0.00010 1.88571 A38 1.90212 0.00014 0.00112 -0.00004 0.00021 1.90233 A39 1.90297 -0.00007 -0.00035 -0.00006 -0.00005 1.90292 A40 1.85585 -0.00003 -0.00034 -0.00007 -0.00018 1.85567 A41 2.14010 -0.00004 0.00354 -0.00476 -0.00203 2.13807 D1 -0.00012 0.00000 0.00003 -0.00018 -0.00012 -0.00024 D2 -3.14096 0.00000 -0.00003 -0.00005 -0.00004 -3.14100 D3 0.00007 0.00000 -0.00002 0.00011 0.00008 0.00015 D4 3.13963 0.00000 -0.00011 0.00002 -0.00001 3.13962 D5 3.14073 0.00000 0.00006 -0.00005 -0.00003 3.14070 D6 -0.00290 0.00000 -0.00003 -0.00015 -0.00012 -0.00302 D7 0.00012 0.00000 -0.00003 0.00018 0.00012 0.00024 D8 3.14096 0.00000 0.00003 0.00005 0.00004 3.14100 D9 -0.00007 0.00000 0.00002 -0.00011 -0.00008 -0.00015 D10 -3.13963 0.00000 0.00011 -0.00002 0.00001 -3.13962 D11 -3.14073 0.00000 -0.00006 0.00005 0.00003 -3.14070 D12 0.00290 0.00000 0.00003 0.00015 0.00012 0.00302 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13935 0.00001 0.00012 0.00010 0.00010 -3.13925 D15 3.13935 -0.00001 -0.00012 -0.00010 -0.00010 3.13925 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.51730 0.00000 -0.01741 0.00037 -0.01726 -2.53456 D18 0.62681 0.00001 -0.01728 0.00049 -0.01715 0.60967 D19 2.51730 0.00000 0.01741 -0.00037 0.01726 2.53456 D20 -0.62681 -0.00001 0.01728 -0.00049 0.01715 -0.60967 D21 -1.71096 0.00015 0.01163 -0.00104 0.01236 -1.69861 D22 1.71096 -0.00015 -0.01163 0.00104 -0.01236 1.69861 D23 0.00241 0.00001 0.00017 0.00011 0.00021 0.00262 D24 3.13480 0.00001 0.00006 0.00019 0.00017 3.13497 D25 -3.13480 0.00004 0.00043 0.00018 0.00036 -3.13444 D26 -0.00241 0.00004 0.00032 0.00026 0.00033 -0.00208 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13740 -0.00003 -0.00025 -0.00007 -0.00015 3.13725 D29 -3.13740 0.00003 0.00025 0.00007 0.00015 -3.13725 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00230 -0.00004 -0.00030 -0.00025 -0.00031 0.00199 D32 2.14299 0.00007 0.00066 -0.00027 -0.00012 2.14287 D33 -2.13861 0.00001 -0.00001 -0.00026 -0.00035 -2.13896 D34 3.13521 -0.00004 -0.00041 -0.00018 -0.00035 3.13487 D35 -1.00729 0.00007 0.00055 -0.00020 -0.00016 -1.00745 D36 0.99430 0.00001 -0.00012 -0.00019 -0.00038 0.99391 D37 3.13480 -0.00004 -0.00043 -0.00018 -0.00036 3.13444 D38 0.00241 -0.00004 -0.00032 -0.00026 -0.00033 0.00208 D39 -0.00241 -0.00001 -0.00017 -0.00011 -0.00021 -0.00262 D40 -3.13480 -0.00001 -0.00006 -0.00019 -0.00017 -3.13497 D41 -2.14299 -0.00007 -0.00066 0.00027 0.00012 -2.14287 D42 2.13861 -0.00001 0.00001 0.00026 0.00035 2.13896 D43 -0.00230 0.00004 0.00030 0.00025 0.00031 -0.00199 D44 1.00729 -0.00007 -0.00055 0.00020 0.00016 1.00745 D45 -0.99430 -0.00001 0.00012 0.00019 0.00038 -0.99391 D46 -3.13521 0.00004 0.00041 0.00018 0.00035 -3.13487 D47 0.73672 -0.00004 0.00103 -0.00200 -0.00061 0.73611 D48 2.75783 -0.00004 0.00069 -0.00186 -0.00064 2.75719 D49 -1.47639 -0.00007 0.00068 -0.00199 -0.00068 -1.47707 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13256 0.00002 0.00001 -0.00003 0.00000 -2.13257 D52 2.13175 0.00002 -0.00002 0.00012 0.00011 2.13186 D53 2.13256 -0.00002 -0.00001 0.00003 0.00000 2.13257 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01888 0.00000 -0.00003 0.00014 0.00012 -2.01876 D56 -2.13175 -0.00002 0.00002 -0.00012 -0.00011 -2.13186 D57 2.01888 0.00000 0.00003 -0.00014 -0.00012 2.01876 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.73672 0.00004 -0.00103 0.00200 0.00061 -0.73611 D60 1.47639 0.00007 -0.00068 0.00199 0.00068 1.47707 D61 -2.75783 0.00004 -0.00069 0.00186 0.00064 -2.75719 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.031827 0.001800 NO RMS Displacement 0.009017 0.001200 NO Predicted change in Energy=-1.182712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023171 -0.797991 0.000375 2 8 0 0.254665 -1.598707 -1.136641 3 6 0 0.023171 -0.797991 -2.273657 4 6 0 -0.371860 0.569605 -1.810824 5 6 0 -0.371860 0.569605 -0.462458 6 1 0 -0.606138 1.373603 -2.510456 7 1 0 -0.606138 1.373603 0.237174 8 8 0 0.175953 -1.324143 -3.360005 9 8 0 0.175953 -1.324143 1.086723 10 6 0 -3.335164 3.876252 -1.860728 11 6 0 -2.218107 4.166311 -2.545754 12 1 0 -4.281319 3.634948 -2.367937 13 1 0 -2.207041 4.176134 -3.647007 14 6 0 -3.335164 3.876252 -0.412554 15 6 0 -2.218107 4.166311 0.272472 16 1 0 -4.281319 3.634948 0.094655 17 1 0 -2.207041 4.176134 1.373725 18 6 0 -0.928917 4.503732 -0.375672 19 1 0 -0.152157 3.775684 -0.009190 20 1 0 -0.609335 5.518579 -0.008706 21 6 0 -0.928917 4.503732 -1.897610 22 1 0 -0.152157 3.775684 -2.264092 23 1 0 -0.609335 5.518579 -2.264576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409801 0.000000 3 C 2.274032 1.409801 0.000000 4 C 2.303651 2.355553 1.496858 0.000000 5 C 1.496858 2.355553 2.303651 1.348366 0.000000 6 H 3.378776 3.385702 2.273307 1.091231 2.212599 7 H 2.273307 3.385702 3.378776 2.212599 1.091231 8 O 3.404751 2.241635 1.216688 2.507258 3.504591 9 O 1.216688 2.241635 3.404751 3.504591 2.507258 10 C 6.049022 6.586831 5.770396 4.440448 4.655131 11 C 6.012520 6.429279 5.453591 4.109142 4.548082 12 H 6.617286 7.034371 6.179682 4.999057 5.320813 13 H 6.558899 6.760970 5.621553 4.443704 5.149397 14 C 5.770396 6.586831 6.049022 4.655131 4.440448 15 C 5.453591 6.429279 6.012520 4.548082 4.109142 16 H 6.179682 7.034371 6.617286 5.320813 4.999057 17 H 5.621553 6.760970 6.558899 5.149397 4.443704 18 C 5.399644 6.262563 5.711137 4.224610 3.974318 19 H 4.577045 5.506426 5.106570 3.684169 3.245407 20 H 6.348166 7.257720 6.740114 5.272227 4.975403 21 C 5.711137 6.262563 5.399644 3.974318 4.224610 22 H 5.106570 5.506426 4.577045 3.245407 3.684169 23 H 6.740114 7.257720 6.348166 4.975403 5.272227 6 7 8 9 10 6 H 0.000000 7 H 2.747630 0.000000 8 O 2.934490 4.563902 0.000000 9 O 4.563902 2.934490 4.446728 0.000000 10 C 3.759386 4.255823 6.451347 6.932497 0.000000 11 C 3.224734 4.259384 6.044800 7.005105 1.342093 12 H 4.317516 5.040559 6.741221 7.509629 1.100316 13 H 3.421815 5.050142 6.001173 7.638056 2.133866 14 C 4.255823 3.759386 6.932497 6.451347 1.448175 15 C 4.259384 3.224734 7.005105 6.044800 2.425386 16 H 5.040559 4.317516 7.509629 6.741221 2.185625 17 H 5.050142 3.421815 7.638056 6.001173 3.438645 18 C 3.802525 3.205850 6.640113 6.109293 2.896403 19 H 3.497488 2.456987 6.110962 5.226559 3.683728 20 H 4.841445 4.152264 7.659682 6.974202 3.682034 21 C 3.205850 3.802525 6.109293 6.640113 2.486990 22 H 2.456987 3.497488 5.226559 6.110962 3.210040 23 H 4.152264 4.841445 6.974202 7.659682 3.207878 11 12 13 14 15 11 C 0.000000 12 H 2.137945 0.000000 13 H 1.101352 2.496304 0.000000 14 C 2.425386 2.185625 3.438645 0.000000 15 C 2.818226 3.392779 3.919507 1.342093 0.000000 16 H 3.392779 2.462591 4.312255 1.100316 2.137945 17 H 3.919507 4.312255 5.020732 2.133866 1.101352 18 C 2.546590 3.995310 3.527400 2.486990 1.481875 19 H 3.294677 4.757465 4.197216 3.210040 2.121337 20 H 3.294448 4.753683 4.194289 3.207878 2.120339 21 C 1.481875 3.494938 2.191189 2.896403 2.546590 22 H 2.121337 4.132865 2.509056 3.683728 3.294677 23 H 2.120339 4.128222 2.503186 3.682034 3.294448 16 17 18 19 20 16 H 0.000000 17 H 2.496304 0.000000 18 C 3.494938 2.191189 0.000000 19 H 4.132865 2.509056 1.125931 0.000000 20 H 4.128222 2.503186 1.125483 1.801859 0.000000 21 C 3.995310 3.527400 1.521938 2.167843 2.167950 22 H 4.757465 4.197216 2.167843 2.254903 2.886774 23 H 4.753683 4.194289 2.167950 2.886774 2.255870 21 22 23 21 C 0.000000 22 H 1.125931 0.000000 23 H 1.125483 1.801859 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027488 -2.606038 1.137016 2 8 0 -0.133369 -3.432793 0.000000 3 6 0 -0.027488 -2.606038 -1.137016 4 6 0 0.153678 -1.194108 -0.674183 5 6 0 0.153678 -1.194108 0.674183 6 1 0 0.258309 -0.363233 -1.373815 7 1 0 0.258309 -0.363233 1.373815 8 8 0 -0.096450 -3.149565 -2.223364 9 8 0 -0.096450 -3.149565 2.223364 10 6 0 -1.250984 3.018019 -0.724087 11 6 0 -0.110674 2.840126 -1.409113 12 1 0 -2.215093 3.172713 -1.231296 13 1 0 -0.096615 2.844740 -2.510366 14 6 0 -1.250984 3.018019 0.724087 15 6 0 -0.110674 2.840126 1.409113 16 1 0 -2.215093 3.172713 1.231296 17 1 0 -0.096615 2.844740 2.510366 18 6 0 1.206410 2.637266 0.760969 19 1 0 1.629749 1.660437 1.127451 20 1 0 1.903077 3.441445 1.127935 21 6 0 1.206410 2.637266 -0.760969 22 1 0 1.629749 1.660437 -1.127451 23 1 0 1.903077 3.441445 -1.127935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2778767 0.3503493 0.3072564 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.4546488507 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000721 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=2.49D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946599564705E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006057 -0.000013436 -0.000156432 2 8 -0.000037066 0.000115250 0.000000000 3 6 0.000006057 -0.000013436 0.000156432 4 6 0.000022250 0.000045766 -0.000628980 5 6 0.000022250 0.000045766 0.000628980 6 1 -0.000039781 -0.000101945 -0.000284329 7 1 -0.000039781 -0.000101945 0.000284329 8 8 0.000001115 -0.000010513 0.000088453 9 8 0.000001115 -0.000010513 -0.000088453 10 6 0.000003023 -0.000003826 0.000018205 11 6 -0.000003385 -0.000025738 -0.000011968 12 1 -0.000002403 0.000000982 0.000003433 13 1 0.000000355 0.000003012 -0.000002186 14 6 0.000003023 -0.000003826 -0.000018205 15 6 -0.000003385 -0.000025738 0.000011968 16 1 -0.000002403 0.000000982 -0.000003433 17 1 0.000000355 0.000003012 0.000002186 18 6 0.000025809 -0.000022307 -0.000139987 19 1 -0.000007493 0.000081348 0.000067700 20 1 0.000012986 -0.000010967 -0.000032822 21 6 0.000025809 -0.000022307 0.000139987 22 1 -0.000007493 0.000081348 -0.000067700 23 1 0.000012986 -0.000010967 0.000032822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628980 RMS 0.000128036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742283 RMS 0.000089593 Search for a local minimum. Step number 43 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 31 32 33 34 35 36 37 39 40 41 42 43 DE= -1.02D-06 DEPred=-1.18D-07 R= 8.59D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 3.4374D-01 1.2476D-01 Trust test= 8.59D+00 RLast= 4.16D-02 DXMaxT set to 2.04D-01 ITU= 1 0 1 1 1 -1 -1 1 -1 1 -1 1 1 1 0 0 -1 -1 1 -1 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 Eigenvalues --- 0.00011 0.00061 0.00078 0.00548 0.00654 Eigenvalues --- 0.00783 0.00991 0.01124 0.01341 0.01447 Eigenvalues --- 0.01573 0.01613 0.01897 0.02094 0.02108 Eigenvalues --- 0.02352 0.02439 0.02574 0.03697 0.04122 Eigenvalues --- 0.04637 0.05066 0.05291 0.06292 0.06300 Eigenvalues --- 0.07739 0.08478 0.10628 0.15969 0.15999 Eigenvalues --- 0.16000 0.16001 0.16027 0.18245 0.20067 Eigenvalues --- 0.22000 0.22584 0.24514 0.25000 0.25308 Eigenvalues --- 0.30043 0.30585 0.30950 0.31216 0.32889 Eigenvalues --- 0.33123 0.33410 0.33491 0.33550 0.33581 Eigenvalues --- 0.33865 0.33972 0.34779 0.35317 0.38594 Eigenvalues --- 0.42035 0.42921 0.48739 0.53577 0.69722 Eigenvalues --- 0.85602 0.96567 1.11662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.36916643D-06. DidBck=F Rises=F RFO-DIIS coefs: 17.96652 -9.50217 0.00000 0.00000 -7.46436 Maximum step size ( 0.204) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.08449055 RMS(Int)= 0.00302428 Iteration 2 RMS(Cart)= 0.00443537 RMS(Int)= 0.00139531 Iteration 3 RMS(Cart)= 0.00001161 RMS(Int)= 0.00139529 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00139529 ClnCor: largest displacement from symmetrization is 3.60D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66414 -0.00015 -0.00032 0.00010 0.00051 2.66465 R2 2.82865 -0.00006 -0.00030 0.00021 -0.00037 2.82828 R3 2.29921 -0.00007 0.00014 -0.00003 0.00011 2.29931 R4 2.66414 -0.00015 -0.00032 0.00010 0.00051 2.66465 R5 2.82865 -0.00006 -0.00030 0.00021 -0.00037 2.82828 R6 2.29921 -0.00007 0.00014 -0.00003 0.00011 2.29931 R7 2.54804 0.00074 0.00099 0.00019 0.00014 2.54818 R8 2.06213 0.00008 0.00073 0.00012 0.00075 2.06288 R9 2.06213 0.00008 0.00073 0.00012 0.00075 2.06288 R10 4.64303 0.00003 0.00031 0.04755 0.04788 4.69091 R11 4.64303 0.00003 0.00031 0.04755 0.04788 4.69091 R12 2.53619 0.00000 0.00037 -0.00035 0.00003 2.53622 R13 2.07930 0.00000 0.00007 -0.00012 -0.00005 2.07925 R14 2.73665 -0.00002 0.00057 -0.00082 -0.00023 2.73643 R15 2.08125 0.00000 0.00022 -0.00009 0.00013 2.08139 R16 2.80034 0.00001 -0.00023 0.00010 -0.00014 2.80019 R17 2.53619 0.00000 0.00037 -0.00035 0.00003 2.53622 R18 2.07930 0.00000 0.00007 -0.00012 -0.00005 2.07925 R19 2.08125 0.00000 0.00022 -0.00009 0.00013 2.08139 R20 2.80034 0.00001 -0.00023 0.00010 -0.00014 2.80019 R21 2.12770 -0.00002 -0.00031 0.00006 -0.00019 2.12751 R22 2.12685 -0.00002 0.00019 -0.00002 0.00016 2.12702 R23 2.87605 -0.00002 -0.00035 -0.00026 -0.00050 2.87555 R24 2.12770 -0.00002 -0.00031 0.00006 -0.00019 2.12751 R25 2.12685 -0.00002 0.00019 -0.00002 0.00016 2.12702 A1 1.88902 0.00010 0.00045 -0.00012 -0.00039 1.88863 A2 2.04191 -0.00010 -0.00038 0.00006 0.00005 2.04195 A3 2.35226 0.00001 -0.00007 0.00006 0.00034 2.35260 A4 1.87644 0.00010 -0.00026 0.00019 0.00028 1.87672 A5 1.88902 0.00010 0.00045 -0.00012 -0.00039 1.88863 A6 2.04191 -0.00010 -0.00038 0.00006 0.00005 2.04195 A7 2.35226 0.00001 -0.00007 0.00006 0.00034 2.35260 A8 1.88515 -0.00015 -0.00032 0.00003 0.00025 1.88540 A9 2.13125 0.00000 -0.00013 -0.00042 0.00349 2.13474 A10 2.26678 0.00015 0.00045 0.00039 -0.00374 2.26304 A11 1.88515 -0.00015 -0.00032 0.00003 0.00025 1.88540 A12 2.13125 0.00000 -0.00013 -0.00042 0.00349 2.13474 A13 2.26678 0.00015 0.00045 0.00039 -0.00374 2.26304 A14 2.23491 -0.00026 -0.03774 -0.01039 -0.05476 2.18015 A15 2.23491 -0.00026 -0.03774 -0.01039 -0.05476 2.18015 A16 2.12683 0.00000 -0.00010 0.00016 0.00004 2.12688 A17 2.10646 0.00000 -0.00028 0.00004 -0.00022 2.10624 A18 2.04988 -0.00001 0.00038 -0.00019 0.00018 2.05006 A19 2.11842 0.00000 -0.00044 -0.00005 -0.00048 2.11794 A20 2.15324 0.00000 0.00022 0.00013 0.00032 2.15356 A21 2.01149 0.00000 0.00022 -0.00008 0.00014 2.01164 A22 2.10646 0.00000 -0.00028 0.00004 -0.00022 2.10624 A23 2.04988 -0.00001 0.00038 -0.00019 0.00018 2.05006 A24 2.12683 0.00000 -0.00010 0.00016 0.00004 2.12688 A25 2.11842 0.00000 -0.00044 -0.00005 -0.00048 2.11794 A26 2.15324 0.00000 0.00022 0.00013 0.00032 2.15356 A27 2.01149 0.00000 0.00022 -0.00008 0.00014 2.01164 A28 1.88660 -0.00008 -0.00053 0.00034 0.00120 1.88780 A29 1.88571 0.00004 0.00062 -0.00040 -0.00034 1.88537 A30 2.02348 0.00000 0.00006 -0.00017 -0.00011 2.02338 A31 1.85567 -0.00002 -0.00060 -0.00004 0.00001 1.85568 A32 1.90233 0.00011 0.00075 0.00030 -0.00136 1.90097 A33 1.90292 -0.00006 -0.00036 -0.00003 0.00061 1.90353 A34 2.13807 -0.00004 -0.09503 -0.03033 -0.12716 2.01091 A35 2.02348 0.00000 0.00006 -0.00017 -0.00011 2.02338 A36 1.88660 -0.00008 -0.00053 0.00034 0.00120 1.88780 A37 1.88571 0.00004 0.00062 -0.00040 -0.00034 1.88537 A38 1.90233 0.00011 0.00075 0.00030 -0.00136 1.90097 A39 1.90292 -0.00006 -0.00036 -0.00003 0.00061 1.90353 A40 1.85567 -0.00002 -0.00060 -0.00004 0.00001 1.85568 A41 2.13807 -0.00004 -0.09503 -0.03033 -0.12716 2.01091 D1 -0.00024 0.00000 -0.00055 0.00007 -0.00044 -0.00068 D2 -3.14100 0.00000 0.00014 -0.00041 -0.00022 -3.14122 D3 0.00015 0.00000 0.00034 -0.00005 0.00028 0.00042 D4 3.13962 -0.00001 0.00055 -0.00081 -0.00015 3.13947 D5 3.14070 0.00000 -0.00052 0.00056 0.00000 3.14069 D6 -0.00302 0.00000 -0.00031 -0.00020 -0.00043 -0.00344 D7 0.00024 0.00000 0.00055 -0.00007 0.00044 0.00068 D8 3.14100 0.00000 -0.00014 0.00041 0.00022 3.14122 D9 -0.00015 0.00000 -0.00034 0.00005 -0.00028 -0.00042 D10 -3.13962 0.00001 -0.00055 0.00081 0.00015 -3.13947 D11 -3.14070 0.00000 0.00052 -0.00056 0.00000 -3.14069 D12 0.00302 0.00000 0.00031 0.00020 0.00043 0.00344 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13925 0.00001 -0.00023 0.00085 0.00045 -3.13880 D15 3.13925 -0.00001 0.00023 -0.00085 -0.00045 3.13880 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.53456 0.00001 0.10748 0.02761 0.13476 -2.39980 D18 0.60967 0.00001 0.10722 0.02856 0.13527 0.74494 D19 2.53456 -0.00001 -0.10748 -0.02761 -0.13476 2.39980 D20 -0.60967 -0.00001 -0.10722 -0.02856 -0.13527 -0.74494 D21 -1.69861 0.00012 -0.08692 -0.02232 -0.10549 -1.80409 D22 1.69861 -0.00012 0.08692 0.02232 0.10549 1.80409 D23 0.00262 0.00001 0.00067 -0.00044 0.00002 0.00264 D24 3.13497 0.00001 -0.00030 -0.00115 -0.00167 3.13331 D25 -3.13444 0.00003 0.00122 -0.00073 -0.00020 -3.13464 D26 -0.00208 0.00003 0.00025 -0.00144 -0.00188 -0.00396 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13725 -0.00002 -0.00053 0.00028 0.00020 3.13746 D29 -3.13725 0.00002 0.00053 -0.00028 -0.00020 -3.13746 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00199 -0.00003 -0.00024 0.00137 0.00180 0.00379 D32 2.14287 0.00006 0.00037 0.00192 0.00089 2.14376 D33 -2.13896 0.00001 -0.00029 0.00184 0.00134 -2.13761 D34 3.13487 -0.00003 -0.00116 0.00070 0.00021 3.13507 D35 -1.00745 0.00006 -0.00055 0.00125 -0.00070 -1.00815 D36 0.99391 0.00001 -0.00121 0.00117 -0.00025 0.99367 D37 3.13444 -0.00003 -0.00122 0.00073 0.00020 3.13464 D38 0.00208 -0.00003 -0.00025 0.00144 0.00188 0.00396 D39 -0.00262 -0.00001 -0.00067 0.00044 -0.00002 -0.00264 D40 -3.13497 -0.00001 0.00030 0.00115 0.00167 -3.13331 D41 -2.14287 -0.00006 -0.00037 -0.00192 -0.00089 -2.14376 D42 2.13896 -0.00001 0.00029 -0.00184 -0.00134 2.13761 D43 -0.00199 0.00003 0.00024 -0.00137 -0.00180 -0.00379 D44 1.00745 -0.00006 0.00055 -0.00125 0.00070 1.00815 D45 -0.99391 -0.00001 0.00121 -0.00117 0.00025 -0.99367 D46 -3.13487 0.00003 0.00116 -0.00070 -0.00021 -3.13507 D47 0.73611 -0.00004 -0.03838 -0.01067 -0.04792 0.68819 D48 2.75719 -0.00003 -0.03823 -0.01099 -0.04773 2.70946 D49 -1.47707 -0.00006 -0.03860 -0.01089 -0.04770 -1.52477 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13257 0.00002 0.00007 -0.00057 -0.00044 -2.13301 D52 2.13186 0.00001 0.00057 -0.00067 -0.00005 2.13181 D53 2.13257 -0.00002 -0.00007 0.00057 0.00044 2.13301 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01876 0.00000 0.00050 -0.00010 0.00039 -2.01836 D56 -2.13186 -0.00001 -0.00057 0.00067 0.00005 -2.13181 D57 2.01876 0.00000 -0.00050 0.00010 -0.00039 2.01836 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.73611 0.00004 0.03838 0.01067 0.04792 -0.68819 D60 1.47707 0.00006 0.03860 0.01089 0.04770 1.52477 D61 -2.75719 0.00003 0.03823 0.01099 0.04773 -2.70946 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.297908 0.001800 NO RMS Displacement 0.087220 0.001200 NO Predicted change in Energy=-2.201712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035981 -0.715305 0.000707 2 8 0 0.224691 -1.507004 -1.136641 3 6 0 -0.035981 -0.715305 -2.273989 4 6 0 -0.480151 0.636814 -1.810862 5 6 0 -0.480151 0.636814 -0.462420 6 1 0 -0.744648 1.434455 -2.507615 7 1 0 -0.744648 1.434455 0.234333 8 8 0 0.135785 -1.235702 -3.360337 9 8 0 0.135785 -1.235702 1.087055 10 6 0 -3.265204 3.762414 -1.860669 11 6 0 -2.162652 4.104052 -2.545449 12 1 0 -4.198973 3.477302 -2.368038 13 1 0 -2.152269 4.114119 -3.646776 14 6 0 -3.265204 3.762414 -0.412613 15 6 0 -2.162652 4.104052 0.272167 16 1 0 -4.198973 3.477302 0.094756 17 1 0 -2.152269 4.114119 1.373494 18 6 0 -0.891206 4.503159 -0.375804 19 1 0 -0.079682 3.813459 -0.010798 20 1 0 -0.620946 5.532094 -0.008162 21 6 0 -0.891206 4.503159 -1.897478 22 1 0 -0.079682 3.813459 -2.262484 23 1 0 -0.620946 5.532094 -2.265120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410070 0.000000 3 C 2.274696 1.410070 0.000000 4 C 2.303757 2.355278 1.496663 0.000000 5 C 1.496663 2.355278 2.303757 1.348441 0.000000 6 H 3.378662 3.386941 2.275579 1.091630 2.211111 7 H 2.275579 3.386941 3.378662 2.211111 1.091630 8 O 3.405427 2.241949 1.216745 2.507303 3.504799 9 O 1.216745 2.241949 3.405427 3.504799 2.507303 10 C 5.826025 6.361631 5.536125 4.186690 4.413727 11 C 5.850799 6.258442 5.274716 3.923285 4.380817 12 H 6.365486 6.777053 5.909086 4.712584 5.052661 13 H 6.411407 6.599071 5.448537 4.272962 5.002774 14 C 5.536125 6.361631 5.826025 4.413727 4.186690 15 C 5.274716 6.258442 5.850799 4.380817 3.923285 16 H 5.909086 6.777053 6.365486 5.052661 4.712584 17 H 5.448537 6.599071 6.411407 5.002774 4.272962 18 C 5.301466 6.160046 5.618442 4.144512 3.889099 19 H 4.528989 5.446787 5.062968 3.673102 3.233483 20 H 6.274732 7.178960 6.671293 5.218555 4.918327 21 C 5.618442 6.160046 5.301466 3.889099 4.144512 22 H 5.062968 5.446787 4.528989 3.233483 3.673102 23 H 6.671293 7.178960 6.274732 4.918327 5.218555 6 7 8 9 10 6 H 0.000000 7 H 2.741948 0.000000 8 O 2.938032 4.563612 0.000000 9 O 4.563612 2.938032 4.447392 0.000000 10 C 3.491581 4.020153 6.228715 6.725843 0.000000 11 C 3.023064 4.106662 5.870249 6.854989 1.342111 12 H 4.015603 4.783087 6.479752 7.276001 1.100289 13 H 3.234143 4.921890 5.825617 7.500995 2.133658 14 C 4.020153 3.491581 6.725843 6.228715 1.448056 15 C 4.106662 3.023064 6.854989 5.870249 2.425144 16 H 4.783087 4.015603 7.276001 6.479752 2.185612 17 H 4.921890 3.234143 7.500995 5.825617 3.438332 18 C 3.739391 3.132202 6.549555 6.010756 2.896445 19 H 3.512255 2.482323 6.062991 5.171627 3.684044 20 H 4.801376 4.106671 7.590308 6.897478 3.681799 21 C 3.132202 3.739391 6.010756 6.549555 2.487152 22 H 2.482323 3.512255 5.171627 6.062991 3.211170 23 H 4.106671 4.801376 6.897478 7.590308 3.207405 11 12 13 14 15 11 C 0.000000 12 H 2.137965 0.000000 13 H 1.101422 2.495937 0.000000 14 C 2.425144 2.185612 3.438332 0.000000 15 C 2.817616 3.392654 3.918969 1.342111 0.000000 16 H 3.392654 2.462794 4.312029 1.100289 2.137965 17 H 3.918969 4.312029 5.020270 2.133658 1.101422 18 C 2.546217 3.995335 3.527165 2.487152 1.481799 19 H 3.293579 4.757955 4.195992 3.211170 2.122093 20 H 3.294539 4.753258 4.194653 3.207405 2.120081 21 C 1.481799 3.495015 2.191272 2.896445 2.546217 22 H 2.122093 4.134332 2.510434 3.684044 3.293579 23 H 2.120081 4.127352 2.502914 3.681799 3.294539 16 17 18 19 20 16 H 0.000000 17 H 2.495937 0.000000 18 C 3.495015 2.191272 0.000000 19 H 4.134332 2.510434 1.125828 0.000000 20 H 4.127352 2.502914 1.125570 1.801855 0.000000 21 C 3.995335 3.527165 1.521675 2.166523 2.168240 22 H 4.757955 4.195992 2.166523 2.251685 2.885938 23 H 4.753258 4.194653 2.168240 2.885938 2.256958 21 22 23 21 C 0.000000 22 H 1.125828 0.000000 23 H 1.125570 1.801855 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017401 -2.526231 1.137348 2 8 0 -0.082945 -3.357158 0.000000 3 6 0 -0.017401 -2.526231 -1.137348 4 6 0 0.095482 -1.107509 -0.674221 5 6 0 0.095482 -1.107509 0.674221 6 1 0 0.159795 -0.269622 -1.370974 7 1 0 0.159795 -0.269622 1.370974 8 8 0 -0.060094 -3.072576 -2.223696 9 8 0 -0.060094 -3.072576 2.223696 10 6 0 -1.265257 2.851567 -0.724028 11 6 0 -0.116337 2.740566 -1.408808 12 1 0 -2.236662 2.949474 -1.231397 13 1 0 -0.102871 2.745838 -2.510135 14 6 0 -1.265257 2.851567 0.724028 15 6 0 -0.116337 2.740566 1.408808 16 1 0 -2.236662 2.949474 1.231397 17 1 0 -0.102871 2.745838 2.510135 18 6 0 1.210564 2.617298 0.760837 19 1 0 1.692493 1.667560 1.125843 20 1 0 1.857471 3.461844 1.128479 21 6 0 1.210564 2.617298 -0.760837 22 1 0 1.692493 1.667560 -1.125843 23 1 0 1.857471 3.461844 -1.128479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758715 0.3710302 0.3231696 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 419.4643605730 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004642 Ang= -0.53 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 20 Cut=1.00D-07 Err=1.70D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946862616140E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039978 0.000036338 -0.000301980 2 8 -0.000086165 0.000150546 0.000000000 3 6 0.000039978 0.000036338 0.000301980 4 6 -0.000034547 0.000080066 -0.000634552 5 6 -0.000034547 0.000080066 0.000634552 6 1 0.000009910 -0.000180653 -0.000392273 7 1 0.000009910 -0.000180653 0.000392273 8 8 -0.000004830 -0.000023267 0.000197601 9 8 -0.000004830 -0.000023267 -0.000197601 10 6 -0.000038158 -0.000010217 -0.000046580 11 6 0.000045004 -0.000088000 -0.000199963 12 1 -0.000046073 0.000006085 -0.000006944 13 1 0.000034716 0.000004111 -0.000004230 14 6 -0.000038158 -0.000010217 0.000046580 15 6 0.000045004 -0.000088000 0.000199963 16 1 -0.000046073 0.000006085 0.000006944 17 1 0.000034716 0.000004111 0.000004230 18 6 0.000072374 0.000086754 -0.000017985 19 1 -0.000029820 0.000051890 0.000247614 20 1 -0.000005473 -0.000038378 -0.000071901 21 6 0.000072374 0.000086754 0.000017985 22 1 -0.000029820 0.000051890 -0.000247614 23 1 -0.000005473 -0.000038378 0.000071901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634552 RMS 0.000160364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805950 RMS 0.000130006 Search for a local minimum. Step number 44 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 32 33 34 35 36 39 40 41 42 43 44 DE= -2.63D-05 DEPred=-2.20D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 3.4374D-01 1.1692D+00 Trust test= 1.19D+00 RLast= 3.90D-01 DXMaxT set to 3.44D-01 ITU= 1 1 0 1 1 1 -1 -1 1 -1 1 -1 1 1 1 0 0 -1 -1 1 ITU= -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 Eigenvalues --- 0.00003 0.00056 0.00077 0.00544 0.00633 Eigenvalues --- 0.00903 0.00991 0.01124 0.01339 0.01436 Eigenvalues --- 0.01570 0.01612 0.01906 0.02093 0.02108 Eigenvalues --- 0.02394 0.02555 0.02616 0.03757 0.04126 Eigenvalues --- 0.04284 0.04716 0.05070 0.06192 0.06215 Eigenvalues --- 0.07726 0.08381 0.10557 0.15971 0.15999 Eigenvalues --- 0.16000 0.16021 0.16081 0.18178 0.20832 Eigenvalues --- 0.22000 0.22592 0.24629 0.25000 0.25626 Eigenvalues --- 0.30097 0.30725 0.30950 0.31216 0.32888 Eigenvalues --- 0.33159 0.33491 0.33518 0.33550 0.33741 Eigenvalues --- 0.33979 0.34467 0.34841 0.35566 0.38991 Eigenvalues --- 0.42922 0.43244 0.46779 0.53574 0.70213 Eigenvalues --- 0.77931 0.96567 1.11009 Eigenvalue 1 is 3.05D-05 Eigenvector: A41 A34 D20 D18 D19 1 -0.41660 -0.41660 -0.29682 0.29682 -0.29567 D17 D21 D22 D49 D60 1 0.29567 -0.22712 0.22712 -0.14904 0.14904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-5.69633772D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60230 0.39770 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.16406632 RMS(Int)= 0.02223453 Iteration 2 RMS(Cart)= 0.15395235 RMS(Int)= 0.00441150 Iteration 3 RMS(Cart)= 0.00517980 RMS(Int)= 0.00307663 Iteration 4 RMS(Cart)= 0.00004106 RMS(Int)= 0.00307662 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00307662 ClnCor: largest displacement from symmetrization is 1.94D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66465 -0.00033 -0.00020 0.00041 0.00152 2.66617 R2 2.82828 -0.00013 0.00015 -0.00041 -0.00077 2.82752 R3 2.29931 -0.00017 -0.00004 0.00003 -0.00002 2.29930 R4 2.66465 -0.00033 -0.00020 0.00041 0.00152 2.66617 R5 2.82828 -0.00013 0.00015 -0.00041 -0.00077 2.82752 R6 2.29931 -0.00017 -0.00004 0.00003 -0.00002 2.29930 R7 2.54818 0.00081 -0.00006 0.00229 0.00181 2.55000 R8 2.06288 0.00008 -0.00030 0.00320 0.00367 2.06655 R9 2.06288 0.00008 -0.00030 0.00320 0.00367 2.06655 R10 4.69091 0.00003 -0.01904 0.14996 0.13081 4.82172 R11 4.69091 0.00003 -0.01904 0.14996 0.13081 4.82172 R12 2.53622 0.00013 -0.00001 0.00044 0.00043 2.53665 R13 2.07925 0.00004 0.00002 0.00017 0.00019 2.07944 R14 2.73643 0.00018 0.00009 0.00043 0.00052 2.73695 R15 2.08139 0.00000 -0.00005 0.00049 0.00044 2.08182 R16 2.80019 0.00006 0.00006 -0.00066 -0.00061 2.79959 R17 2.53622 0.00013 -0.00001 0.00044 0.00043 2.53665 R18 2.07925 0.00004 0.00002 0.00017 0.00019 2.07944 R19 2.08139 0.00000 -0.00005 0.00049 0.00044 2.08182 R20 2.80019 0.00006 0.00006 -0.00066 -0.00061 2.79959 R21 2.12751 0.00003 0.00008 -0.00103 -0.00134 2.12617 R22 2.12702 -0.00006 -0.00007 0.00002 -0.00005 2.12697 R23 2.87555 0.00030 0.00020 -0.00157 -0.00258 2.87297 R24 2.12751 0.00003 0.00008 -0.00103 -0.00134 2.12617 R25 2.12702 -0.00006 -0.00007 0.00002 -0.00005 2.12697 A1 1.88863 0.00019 0.00015 -0.00013 -0.00115 1.88748 A2 2.04195 -0.00022 -0.00002 -0.00045 0.00012 2.04207 A3 2.35260 0.00003 -0.00014 0.00058 0.00103 2.35363 A4 1.87672 0.00005 -0.00011 0.00049 0.00118 1.87790 A5 1.88863 0.00019 0.00015 -0.00013 -0.00115 1.88748 A6 2.04195 -0.00022 -0.00002 -0.00045 0.00012 2.04207 A7 2.35260 0.00003 -0.00014 0.00058 0.00103 2.35363 A8 1.88540 -0.00022 -0.00010 -0.00011 0.00055 1.88595 A9 2.13474 -0.00004 -0.00139 0.00460 0.01010 2.14484 A10 2.26304 0.00026 0.00149 -0.00449 -0.01067 2.25238 A11 1.88540 -0.00022 -0.00010 -0.00011 0.00055 1.88595 A12 2.13474 -0.00004 -0.00139 0.00460 0.01010 2.14484 A13 2.26304 0.00026 0.00149 -0.00449 -0.01067 2.25238 A14 2.18015 -0.00035 0.02178 -0.10847 -0.09435 2.08581 A15 2.18015 -0.00035 0.02178 -0.10847 -0.09435 2.08581 A16 2.12688 0.00000 -0.00002 0.00015 0.00019 2.12707 A17 2.10624 0.00004 0.00009 -0.00075 -0.00079 2.10546 A18 2.05006 -0.00003 -0.00007 0.00062 0.00061 2.05066 A19 2.11794 0.00006 0.00019 -0.00088 -0.00063 2.11731 A20 2.15356 -0.00006 -0.00013 0.00076 0.00054 2.15410 A21 2.01164 -0.00001 -0.00006 0.00006 0.00001 2.01165 A22 2.10624 0.00004 0.00009 -0.00075 -0.00079 2.10546 A23 2.05006 -0.00003 -0.00007 0.00062 0.00061 2.05066 A24 2.12688 0.00000 -0.00002 0.00015 0.00019 2.12707 A25 2.11794 0.00006 0.00019 -0.00088 -0.00063 2.11731 A26 2.15356 -0.00006 -0.00013 0.00076 0.00054 2.15410 A27 2.01164 -0.00001 -0.00006 0.00006 0.00001 2.01165 A28 1.88780 -0.00016 -0.00048 0.00272 0.00630 1.89411 A29 1.88537 0.00006 0.00014 -0.00157 -0.00312 1.88225 A30 2.02338 0.00002 0.00004 -0.00005 0.00013 2.02350 A31 1.85568 -0.00001 -0.00001 0.00013 0.00208 1.85777 A32 1.90097 0.00017 0.00054 -0.00129 -0.00789 1.89308 A33 1.90353 -0.00008 -0.00024 0.00009 0.00278 1.90631 A34 2.01091 -0.00009 0.05057 -0.42201 -0.37459 1.63631 A35 2.02338 0.00002 0.00004 -0.00005 0.00013 2.02350 A36 1.88780 -0.00016 -0.00048 0.00272 0.00630 1.89411 A37 1.88537 0.00006 0.00014 -0.00157 -0.00312 1.88225 A38 1.90097 0.00017 0.00054 -0.00129 -0.00789 1.89308 A39 1.90353 -0.00008 -0.00024 0.00009 0.00278 1.90631 A40 1.85568 -0.00001 -0.00001 0.00013 0.00208 1.85777 A41 2.01091 -0.00009 0.05057 -0.42201 -0.37459 1.63631 D1 -0.00068 0.00002 0.00018 -0.00096 -0.00094 -0.00162 D2 -3.14122 0.00000 0.00009 -0.00119 -0.00136 3.14060 D3 0.00042 -0.00001 -0.00011 0.00060 0.00058 0.00101 D4 3.13947 -0.00001 0.00006 -0.00129 -0.00179 3.13768 D5 3.14069 0.00001 0.00000 0.00088 0.00111 -3.14138 D6 -0.00344 0.00001 0.00017 -0.00100 -0.00127 -0.00471 D7 0.00068 -0.00002 -0.00018 0.00096 0.00094 0.00162 D8 3.14122 0.00000 -0.00009 0.00119 0.00136 -3.14060 D9 -0.00042 0.00001 0.00011 -0.00060 -0.00058 -0.00101 D10 -3.13947 0.00001 -0.00006 0.00129 0.00179 -3.13768 D11 -3.14069 -0.00001 0.00000 -0.00088 -0.00111 3.14138 D12 0.00344 -0.00001 -0.00017 0.00100 0.00127 0.00471 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13880 0.00000 -0.00018 0.00205 0.00253 -3.13627 D15 3.13880 0.00000 0.00018 -0.00205 -0.00253 3.13627 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.39980 0.00002 -0.05359 0.22860 0.17638 -2.22342 D18 0.74494 0.00002 -0.05380 0.23091 0.17926 0.92420 D19 2.39980 -0.00002 0.05359 -0.22860 -0.17638 2.22342 D20 -0.74494 -0.00002 0.05380 -0.23091 -0.17926 -0.92420 D21 -1.80409 0.00026 0.04195 -0.17774 -0.12109 -1.92519 D22 1.80409 -0.00026 -0.04195 0.17774 0.12109 1.92519 D23 0.00264 0.00000 -0.00001 -0.00206 -0.00271 -0.00007 D24 3.13331 -0.00001 0.00066 -0.00963 -0.00962 3.12369 D25 -3.13464 0.00004 0.00008 -0.00480 -0.00677 -3.14140 D26 -0.00396 0.00002 0.00075 -0.01237 -0.01368 -0.01764 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13746 -0.00003 -0.00008 0.00262 0.00389 3.14134 D29 -3.13746 0.00003 0.00008 -0.00262 -0.00389 -3.14134 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00379 -0.00002 -0.00072 0.01183 0.01309 0.01688 D32 2.14376 0.00009 -0.00035 0.01224 0.00776 2.15151 D33 -2.13761 0.00002 -0.00053 0.01298 0.01181 -2.12581 D34 3.13507 -0.00003 -0.00008 0.00468 0.00656 -3.14156 D35 -1.00815 0.00008 0.00028 0.00509 0.00123 -1.00692 D36 0.99367 0.00001 0.00010 0.00583 0.00527 0.99894 D37 3.13464 -0.00004 -0.00008 0.00480 0.00677 3.14140 D38 0.00396 -0.00002 -0.00075 0.01237 0.01368 0.01764 D39 -0.00264 0.00000 0.00001 0.00206 0.00271 0.00007 D40 -3.13331 0.00001 -0.00066 0.00963 0.00962 -3.12369 D41 -2.14376 -0.00009 0.00035 -0.01224 -0.00776 -2.15151 D42 2.13761 -0.00002 0.00053 -0.01298 -0.01181 2.12581 D43 -0.00379 0.00002 0.00072 -0.01183 -0.01309 -0.01688 D44 1.00815 -0.00008 -0.00028 -0.00509 -0.00123 1.00692 D45 -0.99367 -0.00001 -0.00010 -0.00583 -0.00527 -0.99894 D46 -3.13507 0.00003 0.00008 -0.00468 -0.00656 3.14156 D47 0.68819 0.00000 0.01906 -0.14990 -0.12743 0.56077 D48 2.70946 -0.00002 0.01898 -0.15034 -0.12691 2.58255 D49 -1.52477 -0.00004 0.01897 -0.15082 -0.12654 -1.65132 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13301 0.00006 0.00018 -0.00254 -0.00217 -2.13518 D52 2.13181 0.00002 0.00002 -0.00204 -0.00183 2.12998 D53 2.13301 -0.00006 -0.00018 0.00254 0.00217 2.13518 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01836 -0.00003 -0.00016 0.00050 0.00034 -2.01803 D56 -2.13181 -0.00002 -0.00002 0.00204 0.00183 -2.12998 D57 2.01836 0.00003 0.00016 -0.00050 -0.00034 2.01803 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.68819 0.00000 -0.01906 0.14990 0.12743 -0.56077 D60 1.52477 0.00004 -0.01897 0.15082 0.12654 1.65132 D61 -2.70946 0.00002 -0.01898 0.15034 0.12691 -2.58255 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 1.158683 0.001800 NO RMS Displacement 0.314920 0.001200 NO Predicted change in Energy=-6.158787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311451 -0.434510 0.001850 2 8 0 -0.060223 -1.229049 -1.136641 3 6 0 -0.311451 -0.434510 -2.275132 4 6 0 -0.738126 0.922558 -1.811341 5 6 0 -0.738126 0.922558 -0.461941 6 1 0 -0.997152 1.731332 -2.500314 7 1 0 -0.997152 1.731332 0.227032 8 8 0 -0.147104 -0.957832 -3.361212 9 8 0 -0.147104 -0.957832 1.087930 10 6 0 -2.984253 3.323905 -1.860806 11 6 0 -1.965525 3.868170 -2.544793 12 1 0 -3.845307 2.864153 -2.368813 13 1 0 -1.954092 3.874479 -3.646369 14 6 0 -2.984253 3.323905 -0.412476 15 6 0 -1.965525 3.868170 0.271511 16 1 0 -3.845307 2.864153 0.095531 17 1 0 -1.954092 3.874479 1.373087 18 6 0 -0.800904 4.515110 -0.376486 19 1 0 0.135969 4.004067 -0.020122 20 1 0 -0.745524 5.576452 -0.005899 21 6 0 -0.800904 4.515110 -1.896796 22 1 0 0.135969 4.004067 -2.253160 23 1 0 -0.745524 5.576452 -2.267383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410875 0.000000 3 C 2.276981 1.410875 0.000000 4 C 2.304636 2.354610 1.496258 0.000000 5 C 1.496258 2.354610 2.304636 1.349399 0.000000 6 H 3.379627 3.391356 2.282929 1.093569 2.208206 7 H 2.282929 3.391356 3.379627 2.208206 1.093569 8 O 3.407500 2.242727 1.216736 2.507444 3.505845 9 O 1.216736 2.242727 3.407500 3.505845 2.507444 10 C 4.973835 5.459281 4.630466 3.288464 3.573286 11 C 5.266346 5.620917 4.617546 3.274307 3.810696 12 H 5.384177 5.709590 4.835090 3.706095 4.130438 13 H 5.880064 5.994287 4.811024 3.682355 4.509211 14 C 4.630466 5.459281 4.973835 3.573286 3.288464 15 C 4.617546 5.620917 5.266346 3.810696 3.274307 16 H 4.835090 5.709590 5.384177 4.130438 3.706095 17 H 4.811024 5.994287 5.880064 4.509211 3.682355 18 C 4.988130 5.841388 5.323829 3.869002 3.594116 19 H 4.461124 5.354494 4.998621 3.669905 3.233410 20 H 6.026620 6.932753 6.439682 4.991833 4.676190 21 C 5.323829 5.841388 4.988130 3.594116 3.869002 22 H 4.998621 5.354494 4.461124 3.233410 3.669905 23 H 6.439682 6.932753 6.026620 4.676190 4.991833 6 7 8 9 10 6 H 0.000000 7 H 2.727346 0.000000 8 O 2.948785 4.563955 0.000000 9 O 4.563955 2.948785 4.449142 0.000000 10 C 2.625610 3.293012 5.351065 5.922645 0.000000 11 C 2.346444 3.631368 5.221445 6.308219 1.342336 12 H 3.067990 4.016675 5.410095 6.342976 1.100390 13 H 2.611945 4.529023 5.166987 7.002144 2.133681 14 C 3.293012 2.625610 5.922645 5.351065 1.448331 15 C 3.631368 2.346444 6.308219 5.221445 2.425037 16 H 4.016675 3.067990 6.342976 5.410095 2.186331 17 H 4.529023 2.611945 7.002144 5.166987 3.438376 18 C 3.506933 2.855200 6.268105 5.703075 2.896409 19 H 3.549738 2.551543 5.988611 5.091989 3.685990 20 H 4.590247 3.860378 7.369742 6.652176 3.677847 21 C 2.855200 3.506933 5.703075 6.268105 2.487424 22 H 2.551543 3.549738 5.091989 5.988611 3.217506 23 H 3.860378 4.590247 6.652176 7.369742 3.201746 11 12 13 14 15 11 C 0.000000 12 H 2.138363 0.000000 13 H 1.101653 2.495917 0.000000 14 C 2.425037 2.186331 3.438376 0.000000 15 C 2.816303 3.393072 3.917901 1.342336 0.000000 16 H 3.393072 2.464344 4.312687 1.100390 2.138363 17 H 3.917901 4.312687 5.019455 2.133681 1.101653 18 C 2.544883 3.995424 3.525958 2.487424 1.481477 19 H 3.287661 4.760915 4.187459 3.217506 2.125981 20 H 3.294330 4.748535 4.196471 3.201746 2.117449 21 C 1.481477 3.495261 2.191177 2.896409 2.544883 22 H 2.125981 4.142866 2.515190 3.685990 3.287661 23 H 2.117449 4.120135 2.501789 3.677847 3.294330 16 17 18 19 20 16 H 0.000000 17 H 2.495917 0.000000 18 C 3.495261 2.191177 0.000000 19 H 4.142866 2.515190 1.125119 0.000000 20 H 4.120135 2.501789 1.125544 1.802673 0.000000 21 C 3.995424 3.525958 1.520309 2.158889 2.169102 22 H 4.760915 4.187459 2.158889 2.233039 2.880904 23 H 4.748535 4.196471 2.169102 2.880904 2.261484 21 22 23 21 C 0.000000 22 H 1.125119 0.000000 23 H 1.125544 1.802673 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045303 -2.234898 1.138491 2 8 0 0.034482 -3.068139 0.000000 3 6 0 0.045303 -2.234898 -1.138491 4 6 0 0.066083 -0.812486 -0.674700 5 6 0 0.066083 -0.812486 0.674700 6 1 0 0.073968 0.036718 -1.363673 7 1 0 0.073968 0.036718 1.363673 8 8 0 0.037108 -2.783358 -2.224571 9 8 0 0.037108 -2.783358 2.224571 10 6 0 -1.312929 2.172455 -0.724165 11 6 0 -0.174861 2.369507 -1.408152 12 1 0 -2.274768 2.006162 -1.232172 13 1 0 -0.162025 2.371909 -2.509728 14 6 0 -1.312929 2.172455 0.724165 15 6 0 -0.174861 2.369507 1.408152 16 1 0 -2.274768 2.006162 1.232172 17 1 0 -0.162025 2.371909 2.509728 18 6 0 1.133954 2.618260 0.760155 19 1 0 1.863109 1.839010 1.116519 20 1 0 1.519625 3.608599 1.130742 21 6 0 1.133954 2.618260 -0.760155 22 1 0 1.863109 1.839010 -1.116519 23 1 0 1.519625 3.608599 -1.130742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2819991 0.4626564 0.3899260 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.1080964299 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 0.000000 0.000000 -0.026128 Ang= -2.99 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 30 Cut=1.00D-07 Err=4.81D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.922914751257E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115237 0.000621671 -0.001614420 2 8 -0.000056917 -0.000050295 0.000000000 3 6 -0.000115237 0.000621671 0.001614420 4 6 0.001474914 -0.002441717 0.000444176 5 6 0.001474914 -0.002441717 -0.000444176 6 1 0.000603603 -0.001864800 -0.000801535 7 1 0.000603603 -0.001864800 0.000801535 8 8 0.000110384 -0.000365976 -0.000042475 9 8 0.000110384 -0.000365976 0.000042475 10 6 -0.001273130 0.000687909 0.000236734 11 6 -0.000826600 0.002441990 -0.001157762 12 1 -0.000130798 0.000032969 0.000015998 13 1 -0.000046154 0.000148837 -0.000159783 14 6 -0.001273130 0.000687909 -0.000236734 15 6 -0.000826600 0.002441990 0.001157762 16 1 -0.000130798 0.000032969 -0.000015998 17 1 -0.000046154 0.000148837 0.000159783 18 6 0.000071685 0.000770323 0.000467531 19 1 0.000034937 -0.000089127 0.001310692 20 1 0.000124854 0.000083068 -0.000144666 21 6 0.000071685 0.000770323 -0.000467531 22 1 0.000034937 -0.000089127 -0.001310692 23 1 0.000124854 0.000083068 0.000144666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441990 RMS 0.000913170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015385952 RMS 0.002440441 Search for a local minimum. Step number 45 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 32 33 34 35 36 39 40 41 42 43 45 44 DE= 2.39D-03 DEPred=-6.16D-05 R=-3.89D+01 Trust test=-3.89D+01 RLast= 7.67D-01 DXMaxT set to 1.72D-01 ITU= -1 1 1 0 1 1 1 -1 -1 1 -1 1 -1 1 1 1 0 0 -1 -1 ITU= 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51945. Iteration 1 RMS(Cart)= 0.16919352 RMS(Int)= 0.00448547 Iteration 2 RMS(Cart)= 0.00650778 RMS(Int)= 0.00082786 Iteration 3 RMS(Cart)= 0.00001557 RMS(Int)= 0.00082784 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00082784 ClnCor: largest displacement from symmetrization is 4.63D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66617 -0.00087 -0.00079 0.00000 -0.00116 2.66500 R2 2.82752 -0.00037 0.00040 0.00000 0.00054 2.82806 R3 2.29930 0.00021 0.00001 0.00000 0.00001 2.29931 R4 2.66617 -0.00087 -0.00079 0.00000 -0.00116 2.66500 R5 2.82752 -0.00037 0.00040 0.00000 0.00054 2.82806 R6 2.29930 0.00021 0.00001 0.00000 0.00001 2.29931 R7 2.55000 0.00092 -0.00094 0.00000 -0.00069 2.54931 R8 2.06655 0.00314 -0.00190 0.00000 -0.00204 2.06451 R9 2.06655 0.00314 -0.00190 0.00000 -0.00204 2.06451 R10 4.82172 0.00262 -0.06795 0.00000 -0.06793 4.75379 R11 4.82172 0.00262 -0.06795 0.00000 -0.06793 4.75379 R12 2.53665 0.00082 -0.00022 0.00000 -0.00026 2.53639 R13 2.07944 0.00008 -0.00010 0.00000 -0.00010 2.07934 R14 2.73695 -0.00015 -0.00027 0.00000 -0.00034 2.73661 R15 2.08182 0.00016 -0.00023 0.00000 -0.00023 2.08160 R16 2.79959 0.00088 0.00032 0.00000 0.00035 2.79993 R17 2.53665 0.00082 -0.00022 0.00000 -0.00026 2.53639 R18 2.07944 0.00008 -0.00010 0.00000 -0.00010 2.07934 R19 2.08182 0.00016 -0.00023 0.00000 -0.00023 2.08160 R20 2.79959 0.00088 0.00032 0.00000 0.00035 2.79993 R21 2.12617 0.00371 0.00070 0.00000 0.00076 2.12693 R22 2.12697 0.00004 0.00003 0.00000 0.00003 2.12699 R23 2.87297 0.00181 0.00134 0.00000 0.00162 2.87459 R24 2.12617 0.00371 0.00070 0.00000 0.00076 2.12693 R25 2.12697 0.00004 0.00003 0.00000 0.00003 2.12699 A1 1.88748 0.00068 0.00060 0.00000 0.00094 1.88842 A2 2.04207 -0.00071 -0.00006 0.00000 -0.00023 2.04184 A3 2.35363 0.00003 -0.00053 0.00000 -0.00071 2.35293 A4 1.87790 -0.00036 -0.00061 0.00000 -0.00083 1.87708 A5 1.88748 0.00068 0.00060 0.00000 0.00094 1.88842 A6 2.04207 -0.00071 -0.00006 0.00000 -0.00023 2.04184 A7 2.35363 0.00003 -0.00053 0.00000 -0.00071 2.35293 A8 1.88595 -0.00050 -0.00029 0.00000 -0.00053 1.88543 A9 2.14484 -0.00004 -0.00525 0.00000 -0.00724 2.13760 A10 2.25238 0.00054 0.00554 0.00000 0.00778 2.26015 A11 1.88595 -0.00050 -0.00029 0.00000 -0.00053 1.88543 A12 2.14484 -0.00004 -0.00525 0.00000 -0.00724 2.13760 A13 2.25238 0.00054 0.00554 0.00000 0.00778 2.26015 A14 2.08581 -0.00123 0.04901 0.00000 0.05158 2.13739 A15 2.08581 -0.00123 0.04901 0.00000 0.05158 2.13739 A16 2.12707 0.00010 -0.00010 0.00000 -0.00010 2.12697 A17 2.10546 -0.00007 0.00041 0.00000 0.00041 2.10587 A18 2.05066 -0.00003 -0.00031 0.00000 -0.00032 2.05035 A19 2.11731 -0.00023 0.00033 0.00000 0.00027 2.11758 A20 2.15410 0.00050 -0.00028 0.00000 -0.00018 2.15392 A21 2.01165 -0.00028 -0.00001 0.00000 -0.00005 2.01160 A22 2.10546 -0.00007 0.00041 0.00000 0.00041 2.10587 A23 2.05066 -0.00003 -0.00031 0.00000 -0.00032 2.05035 A24 2.12707 0.00010 -0.00010 0.00000 -0.00010 2.12697 A25 2.11731 -0.00023 0.00033 0.00000 0.00027 2.11758 A26 2.15410 0.00050 -0.00028 0.00000 -0.00018 2.15392 A27 2.01165 -0.00028 -0.00001 0.00000 -0.00005 2.01160 A28 1.89411 0.00369 -0.00327 0.00000 -0.00445 1.88966 A29 1.88225 -0.00213 0.00162 0.00000 0.00204 1.88428 A30 2.02350 -0.00044 -0.00007 0.00000 -0.00015 2.02336 A31 1.85777 -0.00110 -0.00108 0.00000 -0.00161 1.85616 A32 1.89308 -0.00161 0.00410 0.00000 0.00609 1.89918 A33 1.90631 0.00154 -0.00144 0.00000 -0.00214 1.90417 A34 1.63631 0.01539 0.19458 0.00000 0.19543 1.83175 A35 2.02350 -0.00044 -0.00007 0.00000 -0.00015 2.02336 A36 1.89411 0.00369 -0.00327 0.00000 -0.00445 1.88966 A37 1.88225 -0.00213 0.00162 0.00000 0.00204 1.88428 A38 1.89308 -0.00161 0.00410 0.00000 0.00609 1.89918 A39 1.90631 0.00154 -0.00144 0.00000 -0.00214 1.90417 A40 1.85777 -0.00110 -0.00108 0.00000 -0.00161 1.85616 A41 1.63631 0.01539 0.19458 0.00000 0.19543 1.83175 D1 -0.00162 0.00007 0.00049 0.00000 0.00053 -0.00110 D2 3.14060 0.00008 0.00071 0.00000 0.00077 3.14137 D3 0.00101 -0.00004 -0.00030 0.00000 -0.00033 0.00068 D4 3.13768 0.00014 0.00093 0.00000 0.00107 3.13875 D5 -3.14138 -0.00006 -0.00058 0.00000 -0.00063 3.14117 D6 -0.00471 0.00013 0.00066 0.00000 0.00076 -0.00395 D7 0.00162 -0.00007 -0.00049 0.00000 -0.00053 0.00110 D8 -3.14060 -0.00008 -0.00071 0.00000 -0.00077 -3.14137 D9 -0.00101 0.00004 0.00030 0.00000 0.00033 -0.00068 D10 -3.13768 -0.00014 -0.00093 0.00000 -0.00107 -3.13875 D11 3.14138 0.00006 0.00058 0.00000 0.00063 -3.14117 D12 0.00471 -0.00013 -0.00066 0.00000 -0.00076 0.00395 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13627 -0.00019 -0.00131 0.00000 -0.00147 -3.13774 D15 3.13627 0.00019 0.00131 0.00000 0.00147 3.13774 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.22342 -0.00035 -0.09162 0.00000 -0.09194 -2.31536 D18 0.92420 -0.00057 -0.09312 0.00000 -0.09362 0.83058 D19 2.22342 0.00035 0.09162 0.00000 0.09194 2.31536 D20 -0.92420 0.00057 0.09312 0.00000 0.09362 -0.83058 D21 -1.92519 -0.00228 0.06290 0.00000 0.05923 -1.86596 D22 1.92519 0.00228 -0.06290 0.00000 -0.05923 1.86596 D23 -0.00007 0.00021 0.00141 0.00000 0.00157 0.00150 D24 3.12369 -0.00044 0.00499 0.00000 0.00517 3.12886 D25 -3.14140 0.00013 0.00352 0.00000 0.00405 -3.13735 D26 -0.01764 -0.00052 0.00710 0.00000 0.00764 -0.01000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14134 0.00007 -0.00202 0.00000 -0.00237 3.13897 D29 -3.14134 -0.00007 0.00202 0.00000 0.00237 -3.13897 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.01688 0.00049 -0.00680 0.00000 -0.00732 0.00956 D32 2.15151 0.00097 -0.00403 0.00000 -0.00291 2.14861 D33 -2.12581 0.00045 -0.00613 0.00000 -0.00601 -2.13181 D34 -3.14156 -0.00012 -0.00341 0.00000 -0.00392 3.13771 D35 -1.00692 0.00036 -0.00064 0.00000 0.00049 -1.00643 D36 0.99894 -0.00016 -0.00274 0.00000 -0.00261 0.99633 D37 3.14140 -0.00013 -0.00352 0.00000 -0.00405 3.13735 D38 0.01764 0.00052 -0.00710 0.00000 -0.00764 0.01000 D39 0.00007 -0.00021 -0.00141 0.00000 -0.00157 -0.00150 D40 -3.12369 0.00044 -0.00499 0.00000 -0.00517 -3.12886 D41 -2.15151 -0.00097 0.00403 0.00000 0.00291 -2.14861 D42 2.12581 -0.00045 0.00613 0.00000 0.00601 2.13181 D43 -0.01688 -0.00049 0.00680 0.00000 0.00732 -0.00956 D44 1.00692 -0.00036 0.00064 0.00000 -0.00049 1.00643 D45 -0.99894 0.00016 0.00274 0.00000 0.00261 -0.99633 D46 3.14156 0.00012 0.00341 0.00000 0.00392 -3.13771 D47 0.56077 0.00492 0.06619 0.00000 0.06556 0.62633 D48 2.58255 0.00368 0.06592 0.00000 0.06493 2.64747 D49 -1.65132 0.00408 0.06573 0.00000 0.06465 -1.58666 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13518 -0.00328 0.00113 0.00000 0.00116 -2.13402 D52 2.12998 -0.00191 0.00095 0.00000 0.00089 2.13087 D53 2.13518 0.00328 -0.00113 0.00000 -0.00116 2.13402 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01803 0.00137 -0.00017 0.00000 -0.00027 -2.01830 D56 -2.12998 0.00191 -0.00095 0.00000 -0.00089 -2.13087 D57 2.01803 -0.00137 0.00017 0.00000 0.00027 2.01830 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.56077 -0.00492 -0.06619 0.00000 -0.06556 -0.62633 D60 1.65132 -0.00408 -0.06573 0.00000 -0.06465 1.58666 D61 -2.58255 -0.00368 -0.06592 0.00000 -0.06493 -2.64747 Item Value Threshold Converged? Maximum Force 0.015386 0.000450 NO RMS Force 0.002440 0.000300 NO Maximum Displacement 0.602353 0.001800 NO RMS Displacement 0.167914 0.001200 NO Predicted change in Energy=-2.765394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165968 -0.588520 0.001009 2 8 0 0.088598 -1.382108 -1.136641 3 6 0 -0.165968 -0.588520 -2.274291 4 6 0 -0.599158 0.767024 -1.811159 5 6 0 -0.599158 0.767024 -0.462123 6 1 0 -0.858874 1.569047 -2.506030 7 1 0 -0.858874 1.569047 0.232748 8 8 0 0.001290 -1.110716 -3.360474 9 8 0 0.001290 -1.110716 1.087192 10 6 0 -3.138561 3.553787 -1.860716 11 6 0 -2.071681 3.995237 -2.545107 12 1 0 -4.041587 3.182904 -2.368390 13 1 0 -2.061277 4.003859 -3.646557 14 6 0 -3.138561 3.553787 -0.412566 15 6 0 -2.071681 3.995237 0.271825 16 1 0 -4.041587 3.182904 0.095108 17 1 0 -2.061277 4.003859 1.373275 18 6 0 -0.845199 4.516109 -0.376058 19 1 0 0.030492 3.909311 -0.013067 20 1 0 -0.677357 5.566371 -0.007742 21 6 0 -0.845199 4.516109 -1.897224 22 1 0 0.030492 3.909311 -2.260215 23 1 0 -0.677357 5.566371 -2.265540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410260 0.000000 3 C 2.275299 1.410260 0.000000 4 C 2.304150 2.355154 1.496544 0.000000 5 C 1.496544 2.355154 2.304150 1.349037 0.000000 6 H 3.379417 3.388547 2.277920 1.092492 2.210939 7 H 2.277920 3.388547 3.379417 2.210939 1.092492 8 O 3.405911 2.242033 1.216741 2.507353 3.505265 9 O 1.216741 2.242033 3.405911 3.505265 2.507353 10 C 5.427802 5.941540 5.115277 3.770553 4.021278 11 C 5.579003 5.963759 4.971510 3.623308 4.114427 12 H 5.904076 6.278134 5.408597 4.242322 4.617429 13 H 6.163350 6.319041 5.154149 3.997947 4.770274 14 C 5.115277 5.941540 5.427802 4.021278 3.770553 15 C 4.971510 5.963759 5.579003 4.114427 3.623308 16 H 5.408597 6.278134 5.904076 4.617429 4.242322 17 H 5.154149 6.319041 6.163350 4.770274 3.997947 18 C 5.163407 6.019919 5.488340 4.021901 3.758135 19 H 4.502141 5.409705 5.038076 3.674719 3.236059 20 H 6.176105 7.081134 6.578863 5.127588 4.821442 21 C 5.488340 6.019919 5.163407 3.758135 4.021901 22 H 5.038076 5.409705 4.502141 3.236059 3.674719 23 H 6.578863 7.081134 6.176105 4.821442 5.127588 6 7 8 9 10 6 H 0.000000 7 H 2.738778 0.000000 8 O 2.941273 4.564237 0.000000 9 O 4.564237 2.941273 4.447666 0.000000 10 C 3.090727 3.676786 5.819409 6.348733 0.000000 11 C 2.712715 3.882496 5.570708 6.600118 1.342200 12 H 3.571153 4.415893 5.980323 6.835282 1.100338 13 H 2.945315 4.735302 5.522219 7.267836 2.133620 14 C 3.676786 3.090727 6.348733 5.819409 1.448150 15 C 3.882496 2.712715 6.600118 5.570708 2.425045 16 H 4.415893 3.571153 6.835282 5.980323 2.185923 17 H 4.735302 2.945315 7.267836 5.522219 3.438285 18 C 3.636226 3.009319 6.425296 5.875270 2.896512 19 H 3.533082 2.515597 6.033793 5.139269 3.685525 20 H 4.717307 4.008663 7.502324 6.800215 3.679882 21 C 3.009319 3.636226 5.875270 6.425296 2.487349 22 H 2.515597 3.533082 5.139269 6.033793 3.213859 23 H 4.008663 4.717307 6.800215 7.502324 3.204980 11 12 13 14 15 11 C 0.000000 12 H 2.138139 0.000000 13 H 1.101533 2.495857 0.000000 14 C 2.425045 2.185923 3.438285 0.000000 15 C 2.816932 3.392808 3.918406 1.342200 0.000000 16 H 3.392808 2.463499 4.312268 1.100338 2.138139 17 H 3.918406 4.312268 5.019833 2.133620 1.101533 18 C 2.545651 3.995462 3.526671 2.487349 1.481661 19 H 3.292073 4.759941 4.193648 3.213859 2.123129 20 H 3.294059 4.750959 4.194956 3.204980 2.119141 21 C 1.481661 3.495186 2.191212 2.896512 2.545651 22 H 2.123129 4.137776 2.511250 3.685525 3.292073 23 H 2.119141 4.124261 2.502776 3.679882 3.294059 16 17 18 19 20 16 H 0.000000 17 H 2.495857 0.000000 18 C 3.495186 2.191212 0.000000 19 H 4.137776 2.511250 1.125522 0.000000 20 H 4.124261 2.502776 1.125557 1.801923 0.000000 21 C 3.995462 3.526671 1.521166 2.164506 2.168263 22 H 4.759941 4.193648 2.164506 2.247148 2.884534 23 H 4.750959 4.194956 2.168263 2.884534 2.257798 21 22 23 21 C 0.000000 22 H 1.125522 0.000000 23 H 1.125557 1.801923 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010905 -2.392225 1.137650 2 8 0 -0.032623 -3.224506 0.000000 3 6 0 0.010905 -2.392225 -1.137650 4 6 0 0.086787 -0.971171 -0.674518 5 6 0 0.086787 -0.971171 0.674518 6 1 0 0.128492 -0.129176 -1.369389 7 1 0 0.128492 -0.129176 1.369389 8 8 0 -0.017972 -2.939792 -2.223833 9 8 0 -0.017972 -2.939792 2.223833 10 6 0 -1.298803 2.535217 -0.724075 11 6 0 -0.144707 2.569464 -1.408466 12 1 0 -2.274668 2.508818 -1.231749 13 1 0 -0.131920 2.573834 -2.509916 14 6 0 -1.298803 2.535217 0.724075 15 6 0 -0.144707 2.569464 1.408466 16 1 0 -2.274668 2.508818 1.231749 17 1 0 -0.131920 2.573834 2.509916 18 6 0 1.186786 2.621346 0.760583 19 1 0 1.790249 1.743354 1.123574 20 1 0 1.716305 3.543751 1.128899 21 6 0 1.186786 2.621346 -0.760583 22 1 0 1.790249 1.743354 -1.123574 23 1 0 1.716305 3.543751 -1.128899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2738476 0.4097293 0.3522948 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.8616682951 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Lowest energy guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000000 0.000000 -0.011337 Ang= -1.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.000000 0.000000 0.014845 Ang= 1.70 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 30 Cut=1.00D-07 Err=1.66D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.946607850370E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027735 0.000305342 -0.000681646 2 8 -0.000072691 0.000065974 0.000000000 3 6 -0.000027735 0.000305342 0.000681646 4 6 0.000220003 -0.000374166 -0.000054712 5 6 0.000220003 -0.000374166 0.000054712 6 1 -0.000146120 -0.000045556 -0.000283590 7 1 -0.000146120 -0.000045556 0.000283590 8 8 0.000036587 -0.000142577 0.000070000 9 8 0.000036587 -0.000142577 -0.000070000 10 6 -0.000161717 0.000021384 -0.000005654 11 6 -0.000006254 -0.000073756 -0.000486164 12 1 -0.000071224 0.000016611 0.000013628 13 1 0.000040114 0.000003310 -0.000012303 14 6 -0.000161717 0.000021384 0.000005654 15 6 -0.000006254 -0.000073756 0.000486164 16 1 -0.000071224 0.000016611 -0.000013628 17 1 0.000040114 0.000003310 0.000012303 18 6 0.000088416 0.000251420 0.000181079 19 1 0.000031678 -0.000009910 0.000532581 20 1 0.000032597 0.000014910 -0.000074127 21 6 0.000088416 0.000251420 -0.000181079 22 1 0.000031678 -0.000009910 -0.000532581 23 1 0.000032597 0.000014910 0.000074127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681646 RMS 0.000212398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803439 RMS 0.000184369 Search for a local minimum. Step number 46 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 32 33 34 35 36 39 40 41 42 43 46 44 ITU= 0 -1 1 1 0 1 1 1 -1 -1 1 -1 1 -1 1 1 1 0 0 -1 ITU= -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.44211. Iteration 1 RMS(Cart)= 0.06660674 RMS(Int)= 0.00076829 Iteration 2 RMS(Cart)= 0.00120490 RMS(Int)= 0.00019617 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00019617 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66500 -0.00045 -0.00016 0.00000 -0.00024 2.66476 R2 2.82806 -0.00025 0.00010 0.00000 0.00013 2.82819 R3 2.29931 0.00000 0.00000 0.00000 0.00000 2.29931 R4 2.66500 -0.00045 -0.00016 0.00000 -0.00024 2.66476 R5 2.82806 -0.00025 0.00010 0.00000 0.00013 2.82819 R6 2.29931 0.00000 0.00000 0.00000 0.00000 2.29931 R7 2.54931 0.00021 -0.00050 0.00000 -0.00048 2.54883 R8 2.06451 0.00042 -0.00072 0.00000 -0.00077 2.06374 R9 2.06451 0.00042 -0.00072 0.00000 -0.00077 2.06374 R10 4.75379 0.00018 -0.02780 0.00000 -0.02779 4.72600 R11 4.75379 0.00018 -0.02780 0.00000 -0.02779 4.72600 R12 2.53639 0.00029 -0.00007 0.00000 -0.00008 2.53631 R13 2.07934 0.00005 -0.00004 0.00000 -0.00004 2.07930 R14 2.73661 0.00023 -0.00008 0.00000 -0.00010 2.73651 R15 2.08160 0.00001 -0.00009 0.00000 -0.00009 2.08150 R16 2.79993 0.00029 0.00012 0.00000 0.00012 2.80006 R17 2.53639 0.00029 -0.00007 0.00000 -0.00008 2.53631 R18 2.07934 0.00005 -0.00004 0.00000 -0.00004 2.07930 R19 2.08160 0.00001 -0.00009 0.00000 -0.00009 2.08150 R20 2.79993 0.00029 0.00012 0.00000 0.00012 2.80006 R21 2.12693 0.00033 0.00025 0.00000 0.00028 2.12721 R22 2.12699 -0.00001 0.00001 0.00000 0.00001 2.12701 R23 2.87459 0.00080 0.00043 0.00000 0.00053 2.87511 R24 2.12693 0.00033 0.00025 0.00000 0.00028 2.12721 R25 2.12699 -0.00001 0.00001 0.00000 0.00001 2.12701 A1 1.88842 0.00027 0.00009 0.00000 0.00016 1.88859 A2 2.04184 -0.00032 0.00005 0.00000 0.00001 2.04185 A3 2.35293 0.00005 -0.00014 0.00000 -0.00018 2.35275 A4 1.87708 -0.00015 -0.00016 0.00000 -0.00021 1.87687 A5 1.88842 0.00027 0.00009 0.00000 0.00016 1.88859 A6 2.04184 -0.00032 0.00005 0.00000 0.00001 2.04185 A7 2.35293 0.00005 -0.00014 0.00000 -0.00018 2.35275 A8 1.88543 -0.00019 -0.00001 0.00000 -0.00006 1.88537 A9 2.13760 0.00002 -0.00126 0.00000 -0.00169 2.13590 A10 2.26015 0.00017 0.00128 0.00000 0.00175 2.26191 A11 1.88543 -0.00019 -0.00001 0.00000 -0.00006 1.88537 A12 2.13760 0.00002 -0.00126 0.00000 -0.00169 2.13590 A13 2.26015 0.00017 0.00128 0.00000 0.00175 2.26191 A14 2.13739 -0.00021 0.01891 0.00000 0.01951 2.15690 A15 2.13739 -0.00021 0.01891 0.00000 0.01951 2.15690 A16 2.12697 -0.00001 -0.00004 0.00000 -0.00004 2.12693 A17 2.10587 0.00010 0.00017 0.00000 0.00017 2.10604 A18 2.05035 -0.00009 -0.00013 0.00000 -0.00013 2.05022 A19 2.11758 0.00008 0.00016 0.00000 0.00014 2.11773 A20 2.15392 -0.00008 -0.00016 0.00000 -0.00013 2.15379 A21 2.01160 0.00000 0.00002 0.00000 0.00001 2.01160 A22 2.10587 0.00010 0.00017 0.00000 0.00017 2.10604 A23 2.05035 -0.00009 -0.00013 0.00000 -0.00013 2.05022 A24 2.12697 -0.00001 -0.00004 0.00000 -0.00004 2.12693 A25 2.11758 0.00008 0.00016 0.00000 0.00014 2.11773 A26 2.15392 -0.00008 -0.00016 0.00000 -0.00013 2.15379 A27 2.01160 0.00000 0.00002 0.00000 0.00001 2.01160 A28 1.88966 -0.00001 -0.00082 0.00000 -0.00113 1.88853 A29 1.88428 -0.00004 0.00048 0.00000 0.00059 1.88487 A30 2.02336 -0.00002 0.00001 0.00000 -0.00002 2.02334 A31 1.85616 -0.00007 -0.00021 0.00000 -0.00035 1.85581 A32 1.89918 0.00011 0.00079 0.00000 0.00132 1.90049 A33 1.90417 0.00002 -0.00028 0.00000 -0.00046 1.90370 A34 1.83175 0.00061 0.07921 0.00000 0.07946 1.91121 A35 2.02336 -0.00002 0.00001 0.00000 -0.00002 2.02334 A36 1.88966 -0.00001 -0.00082 0.00000 -0.00113 1.88853 A37 1.88428 -0.00004 0.00048 0.00000 0.00059 1.88487 A38 1.89918 0.00011 0.00079 0.00000 0.00132 1.90049 A39 1.90417 0.00002 -0.00028 0.00000 -0.00046 1.90370 A40 1.85616 -0.00007 -0.00021 0.00000 -0.00035 1.85581 A41 1.83175 0.00061 0.07921 0.00000 0.07946 1.91121 D1 -0.00110 0.00002 0.00018 0.00000 0.00019 -0.00090 D2 3.14137 -0.00001 0.00026 0.00000 0.00028 -3.14154 D3 0.00068 -0.00001 -0.00011 0.00000 -0.00012 0.00056 D4 3.13875 -0.00003 0.00032 0.00000 0.00035 3.13910 D5 3.14117 0.00002 -0.00021 0.00000 -0.00022 3.14095 D6 -0.00395 -0.00001 0.00022 0.00000 0.00025 -0.00370 D7 0.00110 -0.00002 -0.00018 0.00000 -0.00019 0.00090 D8 -3.14137 0.00001 -0.00026 0.00000 -0.00028 3.14154 D9 -0.00068 0.00001 0.00011 0.00000 0.00012 -0.00056 D10 -3.13875 0.00003 -0.00032 0.00000 -0.00035 -3.13910 D11 -3.14117 -0.00002 0.00021 0.00000 0.00022 -3.14095 D12 0.00395 0.00001 -0.00022 0.00000 -0.00025 0.00370 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13774 0.00003 -0.00047 0.00000 -0.00051 -3.13824 D15 3.13774 -0.00003 0.00047 0.00000 0.00051 3.13824 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.31536 0.00009 -0.03733 0.00000 -0.03741 -2.35277 D18 0.83058 0.00012 -0.03786 0.00000 -0.03799 0.79259 D19 2.31536 -0.00009 0.03733 0.00000 0.03741 2.35277 D20 -0.83058 -0.00012 0.03786 0.00000 0.03799 -0.79259 D21 -1.86596 0.00013 0.02735 0.00000 0.02653 -1.83943 D22 1.86596 -0.00013 -0.02735 0.00000 -0.02653 1.83943 D23 0.00150 0.00001 0.00050 0.00000 0.00054 0.00205 D24 3.12886 -0.00006 0.00197 0.00000 0.00201 3.13087 D25 -3.13735 0.00003 0.00120 0.00000 0.00134 -3.13601 D26 -0.01000 -0.00003 0.00267 0.00000 0.00281 -0.00719 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13897 -0.00002 -0.00067 0.00000 -0.00076 3.13821 D29 -3.13897 0.00002 0.00067 0.00000 0.00076 -3.13821 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00956 0.00003 -0.00255 0.00000 -0.00269 0.00688 D32 2.14861 0.00016 -0.00215 0.00000 -0.00185 2.14676 D33 -2.13181 0.00005 -0.00256 0.00000 -0.00253 -2.13435 D34 3.13771 -0.00003 -0.00117 0.00000 -0.00130 3.13641 D35 -1.00643 0.00010 -0.00076 0.00000 -0.00046 -1.00689 D36 0.99633 -0.00001 -0.00118 0.00000 -0.00114 0.99519 D37 3.13735 -0.00003 -0.00120 0.00000 -0.00134 3.13601 D38 0.01000 0.00003 -0.00267 0.00000 -0.00281 0.00719 D39 -0.00150 -0.00001 -0.00050 0.00000 -0.00054 -0.00205 D40 -3.12886 0.00006 -0.00197 0.00000 -0.00201 -3.13087 D41 -2.14861 -0.00016 0.00215 0.00000 0.00185 -2.14676 D42 2.13181 -0.00005 0.00256 0.00000 0.00253 2.13435 D43 -0.00956 -0.00003 0.00255 0.00000 0.00269 -0.00688 D44 1.00643 -0.00010 0.00076 0.00000 0.00046 1.00689 D45 -0.99633 0.00001 0.00118 0.00000 0.00114 -0.99519 D46 -3.13771 0.00003 0.00117 0.00000 0.00130 -3.13641 D47 0.62633 0.00030 0.02735 0.00000 0.02719 0.65351 D48 2.64747 0.00022 0.02740 0.00000 0.02715 2.67462 D49 -1.58666 0.00026 0.02736 0.00000 0.02709 -1.55958 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13402 -0.00006 0.00045 0.00000 0.00046 -2.13356 D52 2.13087 -0.00005 0.00042 0.00000 0.00040 2.13127 D53 2.13402 0.00006 -0.00045 0.00000 -0.00046 2.13356 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01830 0.00001 -0.00003 0.00000 -0.00006 -2.01835 D56 -2.13087 0.00005 -0.00042 0.00000 -0.00040 -2.13127 D57 2.01830 -0.00001 0.00003 0.00000 0.00006 2.01835 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.62633 -0.00030 -0.02735 0.00000 -0.02719 -0.65351 D60 1.58666 -0.00026 -0.02736 0.00000 -0.02709 1.55958 D61 -2.64747 -0.00022 -0.02740 0.00000 -0.02715 -2.67462 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.246492 0.001800 NO RMS Displacement 0.066155 0.001200 NO Predicted change in Energy=-5.730872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107770 -0.646509 0.000819 2 8 0 0.149168 -1.439378 -1.136641 3 6 0 -0.107770 -0.646509 -2.274101 4 6 0 -0.545281 0.707745 -1.811032 5 6 0 -0.545281 0.707745 -0.462250 6 1 0 -0.806652 1.507616 -2.507118 7 1 0 -0.806652 1.507616 0.233836 8 8 0 0.061286 -1.167990 -3.360352 9 8 0 0.061286 -1.167990 1.087070 10 6 0 -3.196618 3.646650 -1.860691 11 6 0 -2.112872 4.044458 -2.545254 12 1 0 -4.114227 3.313342 -2.368229 13 1 0 -2.102584 4.053827 -3.646650 14 6 0 -3.196618 3.646650 -0.412591 15 6 0 -2.112872 4.044458 0.271972 16 1 0 -4.114227 3.313342 0.094947 17 1 0 -2.102584 4.053827 1.373368 18 6 0 -0.865007 4.511983 -0.375919 19 1 0 -0.016859 3.867808 -0.011474 20 1 0 -0.651581 5.554118 -0.008093 21 6 0 -0.865007 4.511983 -1.897363 22 1 0 -0.016859 3.867808 -2.261808 23 1 0 -0.651581 5.554118 -2.265189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410133 0.000000 3 C 2.274920 1.410133 0.000000 4 C 2.303959 2.355250 1.496613 0.000000 5 C 1.496613 2.355250 2.303959 1.348783 0.000000 6 H 3.379118 3.387710 2.276618 1.092083 2.211243 7 H 2.276618 3.387710 3.379118 2.211243 1.092083 8 O 3.405582 2.241933 1.216743 2.507328 3.505039 9 O 1.216743 2.241933 3.405582 3.505039 2.507328 10 C 5.606908 6.130760 5.305007 3.958436 4.197903 11 C 5.701588 6.097006 5.108731 3.759000 4.234372 12 H 6.111015 6.502438 5.633914 4.453873 4.812409 13 H 6.275068 6.445607 5.287375 4.122009 4.874615 14 C 5.305007 6.130760 5.606908 4.197903 3.958436 15 C 5.108731 6.097006 5.701588 4.234372 3.759000 16 H 5.633914 6.502438 6.111015 4.812409 4.453873 17 H 5.287375 6.445607 6.275068 4.874615 4.122009 18 C 5.227369 6.084896 5.548563 4.078481 3.818627 19 H 4.515249 5.427688 5.050426 3.674730 3.235495 20 H 6.224435 7.129082 6.624070 5.171965 4.868767 21 C 5.548563 6.084896 5.227369 3.818627 4.078481 22 H 5.050426 5.427688 4.515249 3.235495 3.674730 23 H 6.624070 7.129082 6.224435 4.868767 5.171965 6 7 8 9 10 6 H 0.000000 7 H 2.740954 0.000000 8 O 2.939421 4.564030 0.000000 9 O 4.564030 2.939421 4.447421 0.000000 10 C 3.271891 3.830724 6.003639 6.517974 0.000000 11 C 2.853635 3.983104 5.706222 6.714935 1.342156 12 H 3.770941 4.579459 6.204962 7.032520 1.100316 13 H 3.075901 4.818797 5.659654 7.372775 2.133624 14 C 3.830724 3.271891 6.517974 6.003639 1.448099 15 C 3.983104 2.853635 6.714935 5.706222 2.425078 16 H 4.579459 3.770941 7.032520 6.204962 2.185776 17 H 4.818797 3.075901 7.372775 5.659654 3.438290 18 C 3.683970 3.066175 6.482820 5.938051 2.896508 19 H 3.524559 2.500891 6.048169 5.154820 3.685021 20 H 4.758503 4.056692 7.545367 6.847941 3.680729 21 C 3.066175 3.683970 5.938051 6.482820 2.487279 22 H 2.500891 3.524559 5.154820 6.048169 3.212580 23 H 4.056692 4.758503 6.847941 7.545367 3.206129 11 12 13 14 15 11 C 0.000000 12 H 2.138057 0.000000 13 H 1.101484 2.495874 0.000000 14 C 2.425078 2.185776 3.438290 0.000000 15 C 2.817226 3.392729 3.918646 1.342156 0.000000 16 H 3.392729 2.463175 4.312142 1.100316 2.138057 17 H 3.918646 4.312142 5.020018 2.133624 1.101484 18 C 2.545930 3.995431 3.526923 2.487279 1.481726 19 H 3.293102 4.759217 4.195159 3.212580 2.122456 20 H 3.294181 4.751972 4.194684 3.206129 2.119642 21 C 1.481726 3.495124 2.191235 2.896508 2.545930 22 H 2.122456 4.136083 2.510506 3.685021 3.293102 23 H 2.119642 4.125726 2.502942 3.680729 3.294181 16 17 18 19 20 16 H 0.000000 17 H 2.495874 0.000000 18 C 3.495124 2.191235 0.000000 19 H 4.136083 2.510506 1.125672 0.000000 20 H 4.125726 2.502942 1.125563 1.801811 0.000000 21 C 3.995431 3.526923 1.521444 2.165847 2.168164 22 H 4.759217 4.195159 2.165847 2.250334 2.885437 23 H 4.751972 4.194684 2.168164 2.885437 2.257096 21 22 23 21 C 0.000000 22 H 1.125672 0.000000 23 H 1.125563 1.801811 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002118 -2.452950 1.137460 2 8 0 -0.056316 -3.284648 0.000000 3 6 0 -0.002118 -2.452950 -1.137460 4 6 0 0.091709 -1.032874 -0.674391 5 6 0 0.091709 -1.032874 0.674391 6 1 0 0.144375 -0.193031 -1.370477 7 1 0 0.144375 -0.193031 1.370477 8 8 0 -0.037706 -2.999993 -2.223711 9 8 0 -0.037706 -2.999993 2.223711 10 6 0 -1.286125 2.677696 -0.724050 11 6 0 -0.132085 2.646925 -1.408613 12 1 0 -2.261953 2.707018 -1.231588 13 1 0 -0.119063 2.651830 -2.510009 14 6 0 -1.286125 2.677696 0.724050 15 6 0 -0.132085 2.646925 1.408613 16 1 0 -2.261953 2.707018 1.231588 17 1 0 -0.119063 2.651830 2.510009 18 6 0 1.200221 2.620297 0.760722 19 1 0 1.750337 1.708327 1.125167 20 1 0 1.783599 3.509828 1.128548 21 6 0 1.200221 2.620297 -0.760722 22 1 0 1.750337 1.708327 -1.125167 23 1 0 1.783599 3.509828 -1.128548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2736473 0.3915296 0.3387724 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.3341080549 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Lowest energy guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 -0.006056 Ang= -0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 0.005286 Ang= 0.61 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 30 Cut=1.00D-07 Err=3.02D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.947035679110E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003096 0.000180229 -0.000467601 2 8 -0.000075664 0.000096513 0.000000000 3 6 0.000003096 0.000180229 0.000467601 4 6 0.000055104 -0.000090588 -0.000306421 5 6 0.000055104 -0.000090588 0.000306421 6 1 -0.000063896 -0.000100612 -0.000294085 7 1 -0.000063896 -0.000100612 0.000294085 8 8 0.000016429 -0.000083108 0.000119029 9 8 0.000016429 -0.000083108 -0.000119029 10 6 -0.000084751 -0.000004833 -0.000026324 11 6 0.000020391 -0.000117116 -0.000339631 12 1 -0.000055866 0.000009238 0.000005301 13 1 0.000040619 0.000001189 -0.000004437 14 6 -0.000084751 -0.000004833 0.000026324 15 6 0.000020391 -0.000117116 0.000339631 16 1 -0.000055866 0.000009238 -0.000005301 17 1 0.000040619 0.000001189 0.000004437 18 6 0.000086757 0.000148392 0.000073561 19 1 0.000010960 0.000017705 0.000346041 20 1 0.000008990 -0.000008752 -0.000065147 21 6 0.000086757 0.000148392 -0.000073561 22 1 0.000010960 0.000017705 -0.000346041 23 1 0.000008990 -0.000008752 0.000065147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467601 RMS 0.000151098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509799 RMS 0.000121818 Search for a local minimum. Step number 47 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 42 43 45 44 46 47 ITU= 0 0 -1 1 1 0 1 1 1 -1 -1 1 -1 1 -1 1 1 1 0 0 ITU= -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00034 0.00052 0.00543 0.00599 0.00946 Eigenvalues --- 0.00971 0.00991 0.01121 0.01338 0.01433 Eigenvalues --- 0.01595 0.01612 0.01916 0.02093 0.02108 Eigenvalues --- 0.02390 0.02535 0.02674 0.03833 0.04122 Eigenvalues --- 0.04372 0.04956 0.05357 0.06081 0.06184 Eigenvalues --- 0.07717 0.08399 0.10522 0.15973 0.15999 Eigenvalues --- 0.16000 0.16019 0.16100 0.18135 0.21186 Eigenvalues --- 0.22000 0.22597 0.24575 0.25000 0.25694 Eigenvalues --- 0.30108 0.30447 0.30950 0.31216 0.32886 Eigenvalues --- 0.33150 0.33491 0.33499 0.33550 0.33766 Eigenvalues --- 0.33970 0.34428 0.34875 0.35512 0.39413 Eigenvalues --- 0.42923 0.44192 0.47948 0.53572 0.72154 Eigenvalues --- 0.85913 0.96567 1.11330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 RFO step: Lambda=-4.16934470D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00867 -0.00867 Iteration 1 RMS(Cart)= 0.02063077 RMS(Int)= 0.00042899 Iteration 2 RMS(Cart)= 0.00084388 RMS(Int)= 0.00014844 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00014844 ClnCor: largest displacement from symmetrization is 2.38D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66476 -0.00037 0.00000 -0.00031 -0.00023 2.66454 R2 2.82819 -0.00019 0.00000 -0.00019 -0.00023 2.82796 R3 2.29931 -0.00007 0.00000 0.00026 0.00026 2.29957 R4 2.66476 -0.00037 0.00000 -0.00031 -0.00023 2.66454 R5 2.82819 -0.00019 0.00000 -0.00019 -0.00023 2.82796 R6 2.29931 -0.00007 0.00000 0.00026 0.00026 2.29957 R7 2.54883 0.00043 0.00000 -0.00012 -0.00036 2.54847 R8 2.06374 0.00016 -0.00001 0.00044 0.00036 2.06410 R9 2.06374 0.00016 -0.00001 0.00044 0.00036 2.06410 R10 4.72600 0.00005 -0.00024 0.08962 0.08939 4.81539 R11 4.72600 0.00005 -0.00024 0.08962 0.08939 4.81539 R12 2.53631 0.00021 0.00000 -0.00015 -0.00014 2.53616 R13 2.07930 0.00004 0.00000 -0.00003 -0.00004 2.07926 R14 2.73651 0.00021 0.00000 -0.00044 -0.00043 2.73608 R15 2.08150 0.00000 0.00000 0.00005 0.00005 2.08155 R16 2.80006 0.00017 0.00000 0.00073 0.00072 2.80078 R17 2.53631 0.00021 0.00000 -0.00015 -0.00014 2.53616 R18 2.07930 0.00004 0.00000 -0.00003 -0.00004 2.07926 R19 2.08150 0.00000 0.00000 0.00005 0.00005 2.08155 R20 2.80006 0.00017 0.00000 0.00073 0.00072 2.80078 R21 2.12721 0.00012 0.00000 -0.00005 -0.00001 2.12720 R22 2.12701 -0.00003 0.00000 -0.00011 -0.00011 2.12689 R23 2.87511 0.00051 0.00000 0.00044 0.00056 2.87567 R24 2.12721 0.00012 0.00000 -0.00005 -0.00001 2.12720 R25 2.12701 -0.00003 0.00000 -0.00011 -0.00011 2.12689 A1 1.88859 0.00021 0.00000 0.00019 0.00010 1.88868 A2 2.04185 -0.00026 0.00000 0.00006 0.00011 2.04196 A3 2.35275 0.00004 0.00000 -0.00025 -0.00020 2.35255 A4 1.87687 -0.00006 0.00000 -0.00018 -0.00015 1.87672 A5 1.88859 0.00021 0.00000 0.00019 0.00010 1.88868 A6 2.04185 -0.00026 0.00000 0.00006 0.00011 2.04196 A7 2.35275 0.00004 0.00000 -0.00025 -0.00020 2.35255 A8 1.88537 -0.00019 0.00000 -0.00010 -0.00002 1.88535 A9 2.13590 -0.00002 -0.00001 -0.00027 0.00023 2.13613 A10 2.26191 0.00020 0.00002 0.00037 -0.00020 2.26170 A11 1.88537 -0.00019 0.00000 -0.00010 -0.00002 1.88535 A12 2.13590 -0.00002 -0.00001 -0.00027 0.00023 2.13613 A13 2.26191 0.00020 0.00002 0.00037 -0.00020 2.26170 A14 2.15690 -0.00024 0.00017 -0.02837 -0.02892 2.12798 A15 2.15690 -0.00024 0.00017 -0.02837 -0.02892 2.12798 A16 2.12693 -0.00001 0.00000 0.00018 0.00017 2.12710 A17 2.10604 0.00007 0.00000 -0.00012 -0.00011 2.10593 A18 2.05022 -0.00006 0.00000 -0.00006 -0.00006 2.05015 A19 2.11773 0.00008 0.00000 -0.00028 -0.00027 2.11746 A20 2.15379 -0.00008 0.00000 0.00053 0.00053 2.15432 A21 2.01160 0.00000 0.00000 -0.00026 -0.00026 2.01135 A22 2.10604 0.00007 0.00000 -0.00012 -0.00011 2.10593 A23 2.05022 -0.00006 0.00000 -0.00006 -0.00006 2.05015 A24 2.12693 -0.00001 0.00000 0.00018 0.00017 2.12710 A25 2.11773 0.00008 0.00000 -0.00028 -0.00027 2.11746 A26 2.15379 -0.00008 0.00000 0.00053 0.00053 2.15432 A27 2.01160 0.00000 0.00000 -0.00026 -0.00026 2.01135 A28 1.88853 -0.00013 -0.00001 -0.00160 -0.00156 1.88697 A29 1.88487 0.00003 0.00001 -0.00022 -0.00023 1.88465 A30 2.02334 0.00001 0.00000 -0.00043 -0.00044 2.02290 A31 1.85581 -0.00002 0.00000 0.00022 0.00024 1.85605 A32 1.90049 0.00015 0.00001 0.00294 0.00287 1.90337 A33 1.90370 -0.00005 0.00000 -0.00088 -0.00085 1.90285 A34 1.91121 0.00001 0.00069 -0.02722 -0.02657 1.88463 A35 2.02334 0.00001 0.00000 -0.00043 -0.00044 2.02290 A36 1.88853 -0.00013 -0.00001 -0.00160 -0.00156 1.88697 A37 1.88487 0.00003 0.00001 -0.00022 -0.00023 1.88465 A38 1.90049 0.00015 0.00001 0.00294 0.00287 1.90337 A39 1.90370 -0.00005 0.00000 -0.00088 -0.00085 1.90285 A40 1.85581 -0.00002 0.00000 0.00022 0.00024 1.85605 A41 1.91121 0.00001 0.00069 -0.02722 -0.02657 1.88463 D1 -0.00090 0.00002 0.00000 0.00122 0.00123 0.00032 D2 -3.14154 0.00000 0.00000 0.00073 0.00074 -3.14079 D3 0.00056 -0.00001 0.00000 -0.00076 -0.00076 -0.00020 D4 3.13910 -0.00002 0.00000 -0.00033 -0.00030 3.13880 D5 3.14095 0.00001 0.00000 -0.00014 -0.00015 3.14079 D6 -0.00370 0.00000 0.00000 0.00029 0.00031 -0.00339 D7 0.00090 -0.00002 0.00000 -0.00122 -0.00123 -0.00032 D8 3.14154 0.00000 0.00000 -0.00073 -0.00074 3.14079 D9 -0.00056 0.00001 0.00000 0.00076 0.00076 0.00020 D10 -3.13910 0.00002 0.00000 0.00033 0.00030 -3.13880 D11 -3.14095 -0.00001 0.00000 0.00014 0.00015 -3.14079 D12 0.00370 0.00000 0.00000 -0.00029 -0.00031 0.00339 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13824 0.00001 0.00000 -0.00047 -0.00051 -3.13875 D15 3.13824 -0.00001 0.00000 0.00047 0.00051 3.13875 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.35277 0.00005 -0.00032 0.05792 0.05752 -2.29525 D18 0.79259 0.00007 -0.00033 0.05739 0.05695 0.84954 D19 2.35277 -0.00005 0.00032 -0.05792 -0.05752 2.29525 D20 -0.79259 -0.00007 0.00033 -0.05739 -0.05695 -0.84954 D21 -1.83943 0.00022 0.00023 -0.03318 -0.03256 -1.87199 D22 1.83943 -0.00022 -0.00023 0.03318 0.03256 1.87199 D23 0.00205 0.00000 0.00000 -0.00222 -0.00222 -0.00017 D24 3.13087 -0.00003 0.00002 -0.00227 -0.00226 3.12861 D25 -3.13601 0.00003 0.00001 -0.00292 -0.00293 -3.13894 D26 -0.00719 0.00000 0.00002 -0.00297 -0.00297 -0.01016 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13821 -0.00002 -0.00001 0.00067 0.00068 3.13889 D29 -3.13821 0.00002 0.00001 -0.00067 -0.00068 -3.13889 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00688 0.00000 -0.00002 0.00284 0.00284 0.00971 D32 2.14676 0.00010 -0.00002 0.00514 0.00507 2.15183 D33 -2.13435 0.00003 -0.00002 0.00447 0.00445 -2.12990 D34 3.13641 -0.00003 -0.00001 0.00279 0.00280 3.13921 D35 -1.00689 0.00008 0.00000 0.00509 0.00504 -1.00186 D36 0.99519 0.00000 -0.00001 0.00442 0.00441 0.99959 D37 3.13601 -0.00003 -0.00001 0.00292 0.00293 3.13894 D38 0.00719 0.00000 -0.00002 0.00297 0.00297 0.01016 D39 -0.00205 0.00000 0.00000 0.00222 0.00222 0.00017 D40 -3.13087 0.00003 -0.00002 0.00227 0.00226 -3.12861 D41 -2.14676 -0.00010 0.00002 -0.00514 -0.00507 -2.15183 D42 2.13435 -0.00003 0.00002 -0.00447 -0.00445 2.12990 D43 -0.00688 0.00000 0.00002 -0.00284 -0.00284 -0.00971 D44 1.00689 -0.00008 0.00000 -0.00509 -0.00504 1.00186 D45 -0.99519 0.00000 0.00001 -0.00442 -0.00441 -0.99959 D46 -3.13641 0.00003 0.00001 -0.00279 -0.00280 -3.13921 D47 0.65351 0.00007 0.00024 -0.00468 -0.00442 0.64909 D48 2.67462 0.00004 0.00024 -0.00560 -0.00532 2.66930 D49 -1.55958 0.00005 0.00023 -0.00502 -0.00473 -1.56431 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13356 0.00005 0.00000 0.00010 0.00010 -2.13346 D52 2.13127 0.00002 0.00000 -0.00129 -0.00129 2.12998 D53 2.13356 -0.00005 0.00000 -0.00010 -0.00010 2.13346 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01835 -0.00003 0.00000 -0.00139 -0.00139 -2.01974 D56 -2.13127 -0.00002 0.00000 0.00129 0.00129 -2.12998 D57 2.01835 0.00003 0.00000 0.00139 0.00139 2.01974 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.65351 -0.00007 -0.00024 0.00468 0.00442 -0.64909 D60 1.55958 -0.00005 -0.00023 0.00502 0.00473 1.56431 D61 -2.67462 -0.00004 -0.00024 0.00560 0.00532 -2.66930 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.119818 0.001800 NO RMS Displacement 0.020952 0.001200 NO Predicted change in Energy=-1.243937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101188 -0.641460 0.000659 2 8 0 0.180681 -1.425827 -1.136641 3 6 0 -0.101188 -0.641460 -2.273941 4 6 0 -0.582877 0.697606 -1.810938 5 6 0 -0.582877 0.697606 -0.462344 6 1 0 -0.870056 1.488885 -2.506972 7 1 0 -0.870056 1.488885 0.233690 8 8 0 0.084973 -1.156939 -3.360413 9 8 0 0.084973 -1.156939 1.087131 10 6 0 -3.187849 3.645061 -1.860577 11 6 0 -2.104328 4.043504 -2.544978 12 1 0 -4.105053 3.310592 -2.368043 13 1 0 -2.093271 4.050228 -3.646411 14 6 0 -3.187849 3.645061 -0.412705 15 6 0 -2.104328 4.043504 0.271696 16 1 0 -4.105053 3.310592 0.094761 17 1 0 -2.093271 4.050228 1.373129 18 6 0 -0.857438 4.515410 -0.375772 19 1 0 -0.008054 3.874614 -0.008272 20 1 0 -0.648782 5.558771 -0.008875 21 6 0 -0.857438 4.515410 -1.897510 22 1 0 -0.008054 3.874614 -2.265010 23 1 0 -0.648782 5.558771 -2.264407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410012 0.000000 3 C 2.274599 1.410012 0.000000 4 C 2.303693 2.355136 1.496494 0.000000 5 C 1.496494 2.355136 2.303693 1.348593 0.000000 6 H 3.379015 3.387832 2.276803 1.092272 2.211130 7 H 2.276803 3.387832 3.379015 2.211130 1.092272 8 O 3.405463 2.242013 1.216880 2.507236 3.504877 9 O 1.216880 2.242013 3.405463 3.504877 2.507236 10 C 5.600530 6.130659 5.298359 3.933934 4.174736 11 C 5.695763 6.092476 5.102442 3.748154 4.224596 12 H 6.104130 6.505193 5.626589 4.420835 4.781747 13 H 6.267491 6.438710 5.278637 4.109784 4.864118 14 C 5.298359 6.130659 5.600530 4.174736 3.933934 15 C 5.102442 6.092476 5.695763 4.224596 3.748154 16 H 5.626589 6.505193 6.104130 4.781747 4.420835 17 H 5.278637 6.438710 6.267491 4.864118 4.109784 18 C 5.225602 6.079055 5.546915 4.087873 3.828642 19 H 4.517043 5.422501 5.053400 3.697757 3.260366 20 H 6.224373 7.123516 6.623689 5.184853 4.882715 21 C 5.546915 6.079055 5.225602 3.828642 4.087873 22 H 5.053400 5.422501 4.517043 3.260366 3.697757 23 H 6.623689 7.123516 6.224373 4.882715 5.184853 6 7 8 9 10 6 H 0.000000 7 H 2.740663 0.000000 8 O 2.939528 4.563994 0.000000 9 O 4.563994 2.939528 4.447544 0.000000 10 C 3.230957 3.795683 6.001673 6.516099 0.000000 11 C 2.837419 3.971209 5.701103 6.710429 1.342080 12 H 3.715255 4.533524 6.204833 7.032310 1.100298 13 H 3.058603 4.807486 5.651649 7.366529 2.133416 14 C 3.795683 3.230957 6.516099 6.001673 1.447871 15 C 3.971209 2.837419 6.710429 5.701103 2.424740 16 H 4.533524 3.715255 7.032310 6.204833 2.185516 17 H 4.807486 3.058603 7.366529 5.651649 3.437894 18 C 3.701625 3.087305 6.478562 5.933276 2.897062 19 H 3.560654 2.548195 6.046654 5.150252 3.687116 20 H 4.780526 4.083109 7.541351 6.844004 3.679395 21 C 3.087305 3.701625 5.933276 6.478562 2.487908 22 H 2.548195 3.560654 5.150252 6.046654 3.213620 23 H 4.083109 4.780526 6.844004 7.541351 3.205031 11 12 13 14 15 11 C 0.000000 12 H 2.138075 0.000000 13 H 1.101508 2.495707 0.000000 14 C 2.424740 2.185516 3.437894 0.000000 15 C 2.816675 3.392386 3.918129 1.342080 0.000000 16 H 3.392386 2.462804 4.311693 1.100298 2.138075 17 H 3.918129 4.311693 5.019540 2.133416 1.101508 18 C 2.546152 3.995965 3.527146 2.487908 1.482108 19 H 3.295112 4.761517 4.197025 3.213620 2.121620 20 H 3.293398 4.750347 4.194510 3.205031 2.119757 21 C 1.482108 3.495710 2.191422 2.897062 2.546152 22 H 2.121620 4.136924 2.507437 3.687116 3.295112 23 H 2.119757 4.124422 2.504433 3.679395 3.293398 16 17 18 19 20 16 H 0.000000 17 H 2.495707 0.000000 18 C 3.495710 2.191422 0.000000 19 H 4.136924 2.507437 1.125668 0.000000 20 H 4.124422 2.504433 1.125502 1.801921 0.000000 21 C 3.995965 3.527146 1.521739 2.168246 2.167737 22 H 4.761517 4.197025 2.168246 2.256737 2.887397 23 H 4.750347 4.194510 2.167737 2.887397 2.255532 21 22 23 21 C 0.000000 22 H 1.125668 0.000000 23 H 1.125502 1.801921 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003503 -2.450809 1.137300 2 8 0 -0.032650 -3.283775 0.000000 3 6 0 -0.003503 -2.450809 -1.137300 4 6 0 0.045806 -1.028596 -0.674297 5 6 0 0.045806 -1.028596 0.674297 6 1 0 0.072585 -0.187241 -1.370331 7 1 0 0.072585 -0.187241 1.370331 8 8 0 -0.021805 -2.998568 -2.223772 9 8 0 -0.021805 -2.998568 2.223772 10 6 0 -1.280197 2.674792 -0.723936 11 6 0 -0.126178 2.642952 -1.408337 12 1 0 -2.256034 2.704359 -1.231402 13 1 0 -0.113415 2.645096 -2.509770 14 6 0 -1.280197 2.674792 0.723936 15 6 0 -0.126178 2.642952 1.408337 16 1 0 -2.256034 2.704359 1.231402 17 1 0 -0.113415 2.645096 2.509770 18 6 0 1.206806 2.618744 0.760869 19 1 0 1.757946 1.708625 1.128369 20 1 0 1.787550 3.510303 1.127766 21 6 0 1.206806 2.618744 -0.760869 22 1 0 1.757946 1.708625 -1.128369 23 1 0 1.787550 3.510303 -1.127766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2744654 0.3922091 0.3392291 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.4362862791 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=4.56D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.947197602108E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044528 0.000032293 -0.000045872 2 8 0.000038923 -0.000008746 0.000000000 3 6 -0.000044528 0.000032293 0.000045872 4 6 0.000006523 0.000082171 -0.000615313 5 6 0.000006523 0.000082171 0.000615313 6 1 -0.000004769 -0.000126696 -0.000236837 7 1 -0.000004769 -0.000126696 0.000236837 8 8 0.000005245 0.000006924 0.000358535 9 8 0.000005245 0.000006924 -0.000358535 10 6 -0.000120530 -0.000019657 -0.000140466 11 6 0.000263114 0.000036252 -0.000369240 12 1 -0.000055716 -0.000019329 -0.000022524 13 1 0.000040166 0.000057731 -0.000004414 14 6 -0.000120530 -0.000019657 0.000140466 15 6 0.000263114 0.000036252 0.000369240 16 1 -0.000055716 -0.000019329 0.000022524 17 1 0.000040166 0.000057731 0.000004414 18 6 -0.000201611 -0.000109413 0.000001380 19 1 0.000062619 0.000059602 0.000041807 20 1 0.000030026 0.000004497 -0.000008344 21 6 -0.000201611 -0.000109413 -0.000001380 22 1 0.000062619 0.000059602 -0.000041807 23 1 0.000030026 0.000004497 0.000008344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615313 RMS 0.000162001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661571 RMS 0.000122066 Search for a local minimum. Step number 48 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 45 44 46 47 48 DE= -1.62D-05 DEPred=-1.24D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.8905D-01 5.5917D-01 Trust test= 1.30D+00 RLast= 1.86D-01 DXMaxT set to 2.89D-01 ITU= 1 0 0 -1 1 1 0 1 1 1 -1 -1 1 -1 1 -1 1 1 1 0 ITU= 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00029 0.00061 0.00541 0.00609 0.00907 Eigenvalues --- 0.00991 0.00996 0.01122 0.01341 0.01430 Eigenvalues --- 0.01588 0.01611 0.01911 0.02092 0.02108 Eigenvalues --- 0.02389 0.02522 0.02674 0.03830 0.04130 Eigenvalues --- 0.04522 0.04979 0.05308 0.06152 0.06611 Eigenvalues --- 0.07718 0.08455 0.10503 0.15977 0.15999 Eigenvalues --- 0.16000 0.16024 0.16087 0.18122 0.21066 Eigenvalues --- 0.22000 0.22602 0.24633 0.24693 0.25000 Eigenvalues --- 0.30137 0.30554 0.30950 0.31216 0.32885 Eigenvalues --- 0.33123 0.33491 0.33500 0.33550 0.33702 Eigenvalues --- 0.34001 0.34509 0.34923 0.35906 0.39868 Eigenvalues --- 0.42512 0.42922 0.48215 0.53570 0.71986 Eigenvalues --- 0.90850 0.96567 1.11462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 RFO step: Lambda=-3.36739591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45308 -0.49764 0.04456 Iteration 1 RMS(Cart)= 0.01578242 RMS(Int)= 0.00025874 Iteration 2 RMS(Cart)= 0.00048214 RMS(Int)= 0.00014582 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014582 ClnCor: largest displacement from symmetrization is 3.25D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66454 -0.00022 -0.00009 -0.00050 -0.00051 2.66403 R2 2.82796 -0.00008 -0.00011 -0.00015 -0.00029 2.82768 R3 2.29957 -0.00032 0.00012 -0.00014 -0.00002 2.29955 R4 2.66454 -0.00022 -0.00009 -0.00050 -0.00051 2.66403 R5 2.82796 -0.00008 -0.00011 -0.00015 -0.00029 2.82768 R6 2.29957 -0.00032 0.00012 -0.00014 -0.00002 2.29955 R7 2.54847 0.00066 -0.00014 0.00080 0.00044 2.54892 R8 2.06410 0.00002 0.00020 -0.00012 0.00001 2.06410 R9 2.06410 0.00002 0.00020 -0.00012 0.00001 2.06410 R10 4.81539 0.00002 0.04174 0.03082 0.07257 4.88797 R11 4.81539 0.00002 0.04174 0.03082 0.07257 4.88797 R12 2.53616 0.00029 -0.00006 0.00064 0.00058 2.53675 R13 2.07926 0.00006 -0.00001 0.00015 0.00014 2.07940 R14 2.73608 0.00043 -0.00019 0.00124 0.00106 2.73714 R15 2.08155 0.00001 0.00003 -0.00002 0.00000 2.08155 R16 2.80078 -0.00008 0.00032 -0.00049 -0.00017 2.80061 R17 2.53616 0.00029 -0.00006 0.00064 0.00058 2.53675 R18 2.07926 0.00006 -0.00001 0.00015 0.00014 2.07940 R19 2.08155 0.00001 0.00003 -0.00002 0.00000 2.08155 R20 2.80078 -0.00008 0.00032 -0.00049 -0.00017 2.80061 R21 2.12720 0.00004 -0.00002 0.00008 0.00010 2.12731 R22 2.12689 0.00001 -0.00005 0.00028 0.00023 2.12712 R23 2.87567 0.00021 0.00023 0.00029 0.00063 2.87629 R24 2.12720 0.00004 -0.00002 0.00008 0.00010 2.12731 R25 2.12689 0.00001 -0.00005 0.00028 0.00023 2.12712 A1 1.88868 0.00019 0.00004 0.00080 0.00075 1.88943 A2 2.04196 -0.00027 0.00005 -0.00123 -0.00113 2.04083 A3 2.35255 0.00009 -0.00008 0.00042 0.00038 2.35293 A4 1.87672 -0.00001 -0.00006 -0.00066 -0.00069 1.87603 A5 1.88868 0.00019 0.00004 0.00080 0.00075 1.88943 A6 2.04196 -0.00027 0.00005 -0.00123 -0.00113 2.04083 A7 2.35255 0.00009 -0.00008 0.00042 0.00038 2.35293 A8 1.88535 -0.00018 -0.00001 -0.00047 -0.00040 1.88495 A9 2.13613 0.00002 0.00018 -0.00168 -0.00100 2.13513 A10 2.26170 0.00017 -0.00017 0.00216 0.00141 2.26311 A11 1.88535 -0.00018 -0.00001 -0.00047 -0.00040 1.88495 A12 2.13613 0.00002 0.00018 -0.00168 -0.00100 2.13513 A13 2.26170 0.00017 -0.00017 0.00216 0.00141 2.26311 A14 2.12798 -0.00026 -0.01397 -0.00917 -0.02384 2.10414 A15 2.12798 -0.00026 -0.01397 -0.00917 -0.02384 2.10414 A16 2.12710 -0.00001 0.00008 -0.00012 -0.00005 2.12705 A17 2.10593 0.00003 -0.00006 0.00043 0.00039 2.10632 A18 2.05015 -0.00002 -0.00002 -0.00031 -0.00034 2.04981 A19 2.11746 0.00014 -0.00013 0.00091 0.00078 2.11824 A20 2.15432 -0.00017 0.00025 -0.00121 -0.00096 2.15335 A21 2.01135 0.00002 -0.00012 0.00028 0.00016 2.01151 A22 2.10593 0.00003 -0.00006 0.00043 0.00039 2.10632 A23 2.05015 -0.00002 -0.00002 -0.00031 -0.00034 2.04981 A24 2.12710 -0.00001 0.00008 -0.00012 -0.00005 2.12705 A25 2.11746 0.00014 -0.00013 0.00091 0.00078 2.11824 A26 2.15432 -0.00017 0.00025 -0.00121 -0.00096 2.15335 A27 2.01135 0.00002 -0.00012 0.00028 0.00016 2.01151 A28 1.88697 -0.00005 -0.00066 0.00105 0.00046 1.88743 A29 1.88465 -0.00002 -0.00013 0.00006 -0.00009 1.88456 A30 2.02290 0.00014 -0.00020 0.00078 0.00057 2.02347 A31 1.85605 -0.00001 0.00012 -0.00101 -0.00086 1.85519 A32 1.90337 0.00001 0.00124 -0.00074 0.00040 1.90377 A33 1.90285 -0.00007 -0.00037 -0.00029 -0.00061 1.90224 A34 1.88463 0.00002 -0.01558 -0.00692 -0.02255 1.86208 A35 2.02290 0.00014 -0.00020 0.00078 0.00057 2.02347 A36 1.88697 -0.00005 -0.00066 0.00105 0.00046 1.88743 A37 1.88465 -0.00002 -0.00013 0.00006 -0.00009 1.88456 A38 1.90337 0.00001 0.00124 -0.00074 0.00040 1.90377 A39 1.90285 -0.00007 -0.00037 -0.00029 -0.00061 1.90224 A40 1.85605 -0.00001 0.00012 -0.00101 -0.00086 1.85519 A41 1.88463 0.00002 -0.01558 -0.00692 -0.02255 1.86208 D1 0.00032 -0.00001 0.00055 -0.00110 -0.00054 -0.00022 D2 -3.14079 0.00000 0.00032 -0.00057 -0.00023 -3.14102 D3 -0.00020 0.00001 -0.00034 0.00068 0.00034 0.00014 D4 3.13880 0.00002 -0.00015 0.00086 0.00074 3.13954 D5 3.14079 -0.00001 -0.00006 0.00002 -0.00006 3.14074 D6 -0.00339 0.00000 0.00013 0.00019 0.00034 -0.00305 D7 -0.00032 0.00001 -0.00055 0.00110 0.00054 0.00022 D8 3.14079 0.00000 -0.00032 0.00057 0.00023 3.14102 D9 0.00020 -0.00001 0.00034 -0.00068 -0.00034 -0.00014 D10 -3.13880 -0.00002 0.00015 -0.00086 -0.00074 -3.13954 D11 -3.14079 0.00001 0.00006 -0.00002 0.00006 -3.14074 D12 0.00339 0.00000 -0.00013 -0.00019 -0.00034 0.00305 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13875 -0.00001 -0.00021 -0.00019 -0.00043 -3.13919 D15 3.13875 0.00001 0.00021 0.00019 0.00043 3.13919 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.29525 -0.00001 0.02773 0.01108 0.03874 -2.25651 D18 0.84954 -0.00003 0.02750 0.01087 0.03825 0.88779 D19 2.29525 0.00001 -0.02773 -0.01108 -0.03874 2.25651 D20 -0.84954 0.00003 -0.02750 -0.01087 -0.03825 -0.88779 D21 -1.87199 0.00009 -0.01593 -0.00655 -0.02206 -1.89405 D22 1.87199 -0.00009 0.01593 0.00655 0.02206 1.89405 D23 -0.00017 0.00002 -0.00103 0.00165 0.00061 0.00043 D24 3.12861 -0.00001 -0.00111 0.00014 -0.00099 3.12762 D25 -3.13894 0.00004 -0.00139 0.00205 0.00064 -3.13831 D26 -0.01016 0.00001 -0.00147 0.00054 -0.00096 -0.01112 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13889 -0.00002 0.00034 -0.00038 -0.00002 3.13886 D29 -3.13889 0.00002 -0.00034 0.00038 0.00002 -3.13886 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00971 -0.00001 0.00141 -0.00052 0.00092 0.01063 D32 2.15183 0.00006 0.00238 -0.00011 0.00221 2.15405 D33 -2.12990 0.00000 0.00213 -0.00073 0.00140 -2.12850 D34 3.13921 -0.00003 0.00133 -0.00194 -0.00058 3.13863 D35 -1.00186 0.00004 0.00230 -0.00153 0.00071 -1.00115 D36 0.99959 -0.00002 0.00205 -0.00215 -0.00010 0.99949 D37 3.13894 -0.00004 0.00139 -0.00205 -0.00064 3.13831 D38 0.01016 -0.00001 0.00147 -0.00054 0.00096 0.01112 D39 0.00017 -0.00002 0.00103 -0.00165 -0.00061 -0.00043 D40 -3.12861 0.00001 0.00111 -0.00014 0.00099 -3.12762 D41 -2.15183 -0.00006 -0.00238 0.00011 -0.00221 -2.15405 D42 2.12990 0.00000 -0.00213 0.00073 -0.00140 2.12850 D43 -0.00971 0.00001 -0.00141 0.00052 -0.00092 -0.01063 D44 1.00186 -0.00004 -0.00230 0.00153 -0.00071 1.00115 D45 -0.99959 0.00002 -0.00205 0.00215 0.00010 -0.99949 D46 -3.13921 0.00003 -0.00133 0.00194 0.00058 -3.13863 D47 0.64909 0.00005 -0.00322 -0.00195 -0.00513 0.64396 D48 2.66930 -0.00001 -0.00362 -0.00188 -0.00545 2.66386 D49 -1.56431 -0.00010 -0.00335 -0.00314 -0.00643 -1.57074 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13346 -0.00004 0.00003 -0.00136 -0.00134 -2.13480 D52 2.12998 0.00001 -0.00060 0.00040 -0.00020 2.12979 D53 2.13346 0.00004 -0.00003 0.00136 0.00134 2.13480 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01974 0.00005 -0.00063 0.00177 0.00114 -2.01860 D56 -2.12998 -0.00001 0.00060 -0.00040 0.00020 -2.12979 D57 2.01974 -0.00005 0.00063 -0.00177 -0.00114 2.01860 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.64909 -0.00005 0.00322 0.00195 0.00513 -0.64396 D60 1.56431 0.00010 0.00335 0.00314 0.00643 1.57074 D61 -2.66930 0.00001 0.00362 0.00188 0.00545 -2.66386 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.088896 0.001800 NO RMS Displacement 0.015995 0.001200 NO Predicted change in Energy=-6.676121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099766 -0.634986 0.000155 2 8 0 0.200703 -1.412667 -1.136641 3 6 0 -0.099766 -0.634986 -2.273437 4 6 0 -0.612361 0.692602 -1.811055 5 6 0 -0.612361 0.692602 -0.462227 6 1 0 -0.917098 1.476238 -2.508279 7 1 0 -0.917098 1.476238 0.234997 8 8 0 0.098638 -1.146790 -3.359466 9 8 0 0.098638 -1.146790 1.086184 10 6 0 -3.178464 3.638862 -1.860857 11 6 0 -2.096311 4.041005 -2.545863 12 1 0 -4.094751 3.301201 -2.368026 13 1 0 -2.085074 4.048479 -3.647291 14 6 0 -3.178464 3.638862 -0.412425 15 6 0 -2.096311 4.041005 0.272581 16 1 0 -4.094751 3.301201 0.094744 17 1 0 -2.085074 4.048479 1.374009 18 6 0 -0.851890 4.518127 -0.375606 19 1 0 0.001025 3.882203 -0.007659 20 1 0 -0.647880 5.562753 -0.009323 21 6 0 -0.851890 4.518127 -1.897676 22 1 0 0.001025 3.882203 -2.265623 23 1 0 -0.647880 5.562753 -2.263959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409743 0.000000 3 C 2.273593 1.409743 0.000000 4 C 2.303417 2.355433 1.496342 0.000000 5 C 1.496342 2.355433 2.303417 1.348829 0.000000 6 H 3.378985 3.387718 2.276059 1.092277 2.212075 7 H 2.276059 3.387718 3.378985 2.212075 1.092277 8 O 3.404169 2.240995 1.216868 2.507282 3.504694 9 O 1.216868 2.240995 3.404169 3.504694 2.507282 10 C 5.586369 6.120555 5.283406 3.907405 4.149879 11 C 5.686237 6.083150 5.091689 3.735485 4.213721 12 H 6.087837 6.495212 5.609138 4.386576 4.750148 13 H 6.259405 6.430571 5.269133 4.099092 4.855454 14 C 5.283406 6.120555 5.586369 4.149879 3.907405 15 C 5.091689 6.083150 5.686237 4.213721 3.735485 16 H 5.609138 6.495212 6.087837 4.750148 4.386576 17 H 5.269133 6.430571 6.259405 4.855454 4.099092 18 C 5.221251 6.071362 5.542745 4.092985 3.833995 19 H 4.518320 5.417575 5.054592 3.715109 3.279699 20 H 6.221935 7.116700 6.621073 5.192867 4.891293 21 C 5.542745 6.071362 5.221251 3.833995 4.092985 22 H 5.054592 5.417575 4.518320 3.279699 3.715109 23 H 6.621073 7.116700 6.221935 4.891293 5.192867 6 7 8 9 10 6 H 0.000000 7 H 2.743275 0.000000 8 O 2.938795 4.564226 0.000000 9 O 4.564226 2.938795 4.445650 0.000000 10 C 3.195289 3.766075 5.990634 6.505914 0.000000 11 C 2.823116 3.962544 5.691482 6.702446 1.342390 12 H 3.667103 4.494853 6.192907 7.021447 1.100372 13 H 3.045971 4.801328 5.642895 7.359702 2.134159 14 C 3.766075 3.195289 6.505914 5.990634 1.448432 15 C 3.962544 2.823116 6.702446 5.691482 2.425765 16 H 4.494853 3.667103 7.021447 6.192907 2.185857 17 H 4.801328 3.045971 7.359702 5.642895 3.439135 18 C 3.715594 3.103253 6.472883 5.927194 2.896899 19 H 3.589529 2.586600 6.044412 5.147504 3.688185 20 H 4.797589 4.102655 7.536493 6.839254 3.678776 21 C 3.103253 3.715594 5.927194 6.472883 2.487451 22 H 2.586600 3.589529 5.147504 6.044412 3.214374 23 H 4.102655 4.797589 6.839254 7.536493 3.204326 11 12 13 14 15 11 C 0.000000 12 H 2.138387 0.000000 13 H 1.101511 2.496747 0.000000 14 C 2.425765 2.185857 3.439135 0.000000 15 C 2.818445 3.393212 3.919896 1.342390 0.000000 16 H 3.393212 2.462771 4.312779 1.100372 2.138387 17 H 3.919896 4.312779 5.021301 2.134159 1.101511 18 C 2.546811 3.995848 3.527781 2.487451 1.482017 19 H 3.296440 4.762802 4.198379 3.214374 2.121926 20 H 3.293585 4.749634 4.194445 3.204326 2.119702 21 C 1.482017 3.495467 2.191453 2.896899 2.546811 22 H 2.121926 4.138047 2.507681 3.688185 3.296440 23 H 2.119702 4.123878 2.504428 3.678776 3.293585 16 17 18 19 20 16 H 0.000000 17 H 2.496747 0.000000 18 C 3.495467 2.191453 0.000000 19 H 4.138047 2.507681 1.125721 0.000000 20 H 4.123878 2.504428 1.125622 1.801480 0.000000 21 C 3.995848 3.527781 1.522070 2.168877 2.167658 22 H 4.762802 4.198379 2.168877 2.257965 2.887251 23 H 4.749634 4.194445 2.167658 2.887251 2.254636 21 22 23 21 C 0.000000 22 H 1.125721 0.000000 23 H 1.125622 1.801480 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004023 -2.446085 1.136796 2 8 0 -0.013665 -3.279737 0.000000 3 6 0 -0.004023 -2.446085 -1.136796 4 6 0 0.012750 -1.023073 -0.674414 5 6 0 0.012750 -1.023073 0.674414 6 1 0 0.020638 -0.182308 -1.371638 7 1 0 0.020638 -0.182308 1.371638 8 8 0 -0.009755 -2.994971 -2.222825 9 8 0 -0.009755 -2.994971 2.222825 10 6 0 -1.276506 2.665171 -0.724216 11 6 0 -0.122392 2.636932 -1.409222 12 1 0 -2.252668 2.691723 -1.231385 13 1 0 -0.109185 2.639702 -2.510650 14 6 0 -1.276506 2.665171 0.724216 15 6 0 -0.122392 2.636932 1.409222 16 1 0 -2.252668 2.691723 1.231385 17 1 0 -0.109185 2.639702 2.510650 18 6 0 1.210227 2.618089 0.761035 19 1 0 1.766184 1.711019 1.128982 20 1 0 1.787390 3.512373 1.127318 21 6 0 1.210227 2.618089 -0.761035 22 1 0 1.766184 1.711019 -1.128982 23 1 0 1.787390 3.512373 -1.127318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2750242 0.3935143 0.3401955 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.6174152603 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000323 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=3.25D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.947275034424E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056624 -0.000121445 0.000294510 2 8 -0.000009891 0.000013898 0.000000000 3 6 0.000056624 -0.000121445 -0.000294510 4 6 -0.000022346 0.000077702 -0.000315999 5 6 -0.000022346 0.000077702 0.000315999 6 1 -0.000016188 -0.000008896 -0.000128650 7 1 -0.000016188 -0.000008896 0.000128650 8 8 -0.000021713 0.000048487 0.000091556 9 8 -0.000021713 0.000048487 -0.000091556 10 6 0.000145103 0.000038089 0.000089156 11 6 -0.000112819 -0.000011082 0.000109477 12 1 0.000002455 0.000002835 0.000016924 13 1 0.000005432 -0.000000770 0.000039863 14 6 0.000145103 0.000038089 -0.000089156 15 6 -0.000112819 -0.000011082 -0.000109477 16 1 0.000002455 0.000002835 -0.000016924 17 1 0.000005432 -0.000000770 -0.000039863 18 6 0.000001898 -0.000028327 -0.000152516 19 1 -0.000017160 0.000019054 -0.000035462 20 1 -0.000016340 -0.000022595 -0.000015066 21 6 0.000001898 -0.000028327 0.000152516 22 1 -0.000017160 0.000019054 0.000035462 23 1 -0.000016340 -0.000022595 0.000015066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315999 RMS 0.000096837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447311 RMS 0.000063724 Search for a local minimum. Step number 49 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 45 44 46 47 48 49 DE= -7.74D-06 DEPred=-6.68D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.8612D-01 4.2252D-01 Trust test= 1.16D+00 RLast= 1.41D-01 DXMaxT set to 4.23D-01 ITU= 1 1 0 0 -1 1 1 0 1 1 1 -1 -1 1 -1 1 -1 1 1 1 ITU= 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00022 0.00067 0.00540 0.00583 0.00790 Eigenvalues --- 0.00991 0.01014 0.01121 0.01345 0.01428 Eigenvalues --- 0.01581 0.01611 0.01912 0.02091 0.02108 Eigenvalues --- 0.02388 0.02512 0.02694 0.03827 0.04132 Eigenvalues --- 0.04527 0.04816 0.04984 0.06136 0.06650 Eigenvalues --- 0.07720 0.08496 0.10495 0.15981 0.15999 Eigenvalues --- 0.16000 0.16020 0.16065 0.18113 0.21097 Eigenvalues --- 0.21999 0.22608 0.24549 0.25000 0.25820 Eigenvalues --- 0.30155 0.30563 0.30950 0.31215 0.32887 Eigenvalues --- 0.33138 0.33488 0.33491 0.33550 0.33701 Eigenvalues --- 0.34027 0.34516 0.34952 0.35903 0.39833 Eigenvalues --- 0.42921 0.44540 0.48466 0.53573 0.73288 Eigenvalues --- 0.83703 0.96567 1.11266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 RFO step: Lambda=-6.61272918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09308 0.06730 -0.20314 0.04277 Iteration 1 RMS(Cart)= 0.00813529 RMS(Int)= 0.00010925 Iteration 2 RMS(Cart)= 0.00011778 RMS(Int)= 0.00009537 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009537 ClnCor: largest displacement from symmetrization is 5.34D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66403 0.00012 -0.00007 0.00025 0.00023 2.66426 R2 2.82768 0.00009 -0.00007 0.00028 0.00019 2.82787 R3 2.29955 -0.00011 0.00004 -0.00018 -0.00014 2.29941 R4 2.66403 0.00012 -0.00007 0.00025 0.00023 2.66426 R5 2.82768 0.00009 -0.00007 0.00028 0.00019 2.82787 R6 2.29955 -0.00011 0.00004 -0.00018 -0.00014 2.29941 R7 2.54892 0.00045 0.00000 0.00029 0.00015 2.54907 R8 2.06410 0.00004 0.00009 0.00002 0.00007 2.06417 R9 2.06410 0.00004 0.00009 0.00002 0.00007 2.06417 R10 4.88797 0.00001 0.02228 0.00702 0.02930 4.91727 R11 4.88797 0.00001 0.02228 0.00702 0.02930 4.91727 R12 2.53675 -0.00018 0.00004 -0.00021 -0.00018 2.53657 R13 2.07940 -0.00001 0.00001 0.00003 0.00004 2.07944 R14 2.73714 -0.00020 0.00003 -0.00033 -0.00029 2.73685 R15 2.08155 -0.00004 0.00001 -0.00012 -0.00011 2.08144 R16 2.80061 -0.00007 0.00009 -0.00020 -0.00010 2.80050 R17 2.53675 -0.00018 0.00004 -0.00021 -0.00018 2.53657 R18 2.07940 -0.00001 0.00001 0.00003 0.00004 2.07944 R19 2.08155 -0.00004 0.00001 -0.00012 -0.00011 2.08144 R20 2.80061 -0.00007 0.00009 -0.00020 -0.00010 2.80050 R21 2.12731 -0.00003 0.00000 -0.00004 -0.00002 2.12729 R22 2.12712 -0.00003 0.00000 -0.00002 -0.00002 2.12710 R23 2.87629 -0.00021 0.00013 -0.00052 -0.00033 2.87597 R24 2.12731 -0.00003 0.00000 -0.00004 -0.00002 2.12729 R25 2.12712 -0.00003 0.00000 -0.00002 -0.00002 2.12710 A1 1.88943 -0.00006 0.00008 -0.00027 -0.00025 1.88918 A2 2.04083 0.00004 -0.00009 0.00013 0.00007 2.04090 A3 2.35293 0.00002 0.00001 0.00014 0.00018 2.35311 A4 1.87603 0.00015 -0.00008 0.00035 0.00029 1.87632 A5 1.88943 -0.00006 0.00008 -0.00027 -0.00025 1.88918 A6 2.04083 0.00004 -0.00009 0.00013 0.00007 2.04090 A7 2.35293 0.00002 0.00001 0.00014 0.00018 2.35311 A8 1.88495 -0.00001 -0.00004 0.00009 0.00010 1.88505 A9 2.13513 -0.00001 0.00001 -0.00051 -0.00017 2.13495 A10 2.26311 0.00002 0.00002 0.00042 0.00007 2.26318 A11 1.88495 -0.00001 -0.00004 0.00009 0.00010 1.88505 A12 2.13513 -0.00001 0.00001 -0.00051 -0.00017 2.13495 A13 2.26311 0.00002 0.00002 0.00042 0.00007 2.26318 A14 2.10414 -0.00010 -0.00769 -0.00386 -0.01200 2.09214 A15 2.10414 -0.00010 -0.00769 -0.00386 -0.01200 2.09214 A16 2.12705 0.00001 0.00002 0.00009 0.00011 2.12716 A17 2.10632 0.00001 0.00001 0.00002 0.00004 2.10636 A18 2.04981 -0.00002 -0.00004 -0.00011 -0.00015 2.04966 A19 2.11824 0.00000 0.00002 0.00015 0.00017 2.11841 A20 2.15335 0.00001 0.00000 -0.00007 -0.00007 2.15328 A21 2.01151 -0.00001 -0.00003 -0.00008 -0.00010 2.01141 A22 2.10632 0.00001 0.00001 0.00002 0.00004 2.10636 A23 2.04981 -0.00002 -0.00004 -0.00011 -0.00015 2.04966 A24 2.12705 0.00001 0.00002 0.00009 0.00011 2.12716 A25 2.11824 0.00000 0.00002 0.00015 0.00017 2.11841 A26 2.15335 0.00001 0.00000 -0.00007 -0.00007 2.15328 A27 2.01151 -0.00001 -0.00003 -0.00008 -0.00010 2.01141 A28 1.88743 -0.00001 -0.00016 0.00029 0.00017 1.88760 A29 1.88456 0.00002 -0.00007 -0.00010 -0.00019 1.88437 A30 2.02347 -0.00002 -0.00002 0.00005 0.00003 2.02349 A31 1.85519 -0.00001 -0.00003 -0.00010 -0.00011 1.85508 A32 1.90377 0.00004 0.00044 -0.00027 0.00011 1.90388 A33 1.90224 -0.00002 -0.00017 0.00012 -0.00002 1.90221 A34 1.86208 0.00003 -0.00976 -0.00138 -0.01117 1.85091 A35 2.02347 -0.00002 -0.00002 0.00005 0.00003 2.02349 A36 1.88743 -0.00001 -0.00016 0.00029 0.00017 1.88760 A37 1.88456 0.00002 -0.00007 -0.00010 -0.00019 1.88437 A38 1.90377 0.00004 0.00044 -0.00027 0.00011 1.90388 A39 1.90224 -0.00002 -0.00017 0.00012 -0.00002 1.90221 A40 1.85519 -0.00001 -0.00003 -0.00010 -0.00011 1.85508 A41 1.86208 0.00003 -0.00976 -0.00138 -0.01117 1.85091 D1 -0.00022 0.00000 0.00014 -0.00009 0.00005 -0.00017 D2 -3.14102 0.00000 0.00009 -0.00009 0.00001 -3.14102 D3 0.00014 0.00000 -0.00009 0.00006 -0.00003 0.00010 D4 3.13954 0.00000 0.00001 0.00025 0.00028 3.13982 D5 3.14074 0.00000 -0.00002 0.00005 0.00002 3.14076 D6 -0.00305 0.00000 0.00007 0.00025 0.00034 -0.00271 D7 0.00022 0.00000 -0.00014 0.00009 -0.00005 0.00017 D8 3.14102 0.00000 -0.00009 0.00009 -0.00001 3.14102 D9 -0.00014 0.00000 0.00009 -0.00006 0.00003 -0.00010 D10 -3.13954 0.00000 -0.00001 -0.00025 -0.00028 -3.13982 D11 -3.14074 0.00000 0.00002 -0.00005 -0.00002 -3.14076 D12 0.00305 0.00000 -0.00007 -0.00025 -0.00034 0.00271 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13919 0.00000 -0.00010 -0.00021 -0.00034 -3.13953 D15 3.13919 0.00000 0.00010 0.00021 0.00034 3.13953 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.25651 -0.00001 0.01443 0.00522 0.01960 -2.23691 D18 0.88779 -0.00001 0.01432 0.00498 0.01922 0.90701 D19 2.25651 0.00001 -0.01443 -0.00522 -0.01960 2.23691 D20 -0.88779 0.00001 -0.01432 -0.00498 -0.01922 -0.90701 D21 -1.89405 0.00003 -0.00841 -0.00313 -0.01127 -1.90533 D22 1.89405 -0.00003 0.00841 0.00313 0.01127 1.90533 D23 0.00043 0.00000 -0.00032 0.00018 -0.00015 0.00028 D24 3.12762 0.00001 -0.00054 0.00016 -0.00039 3.12723 D25 -3.13831 0.00001 -0.00047 0.00030 -0.00019 -3.13850 D26 -0.01112 0.00002 -0.00069 0.00028 -0.00043 -0.01154 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13886 -0.00001 0.00014 -0.00011 0.00004 3.13890 D29 -3.13886 0.00001 -0.00014 0.00011 -0.00004 -3.13890 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.01063 -0.00002 0.00066 -0.00027 0.00041 0.01104 D32 2.15405 0.00001 0.00110 -0.00036 0.00070 2.15475 D33 -2.12850 0.00001 0.00095 -0.00038 0.00057 -2.12794 D34 3.13863 -0.00001 0.00045 -0.00028 0.00019 3.13881 D35 -1.00115 0.00002 0.00089 -0.00037 0.00048 -1.00066 D36 0.99949 0.00002 0.00075 -0.00040 0.00034 0.99983 D37 3.13831 -0.00001 0.00047 -0.00030 0.00019 3.13850 D38 0.01112 -0.00002 0.00069 -0.00028 0.00043 0.01154 D39 -0.00043 0.00000 0.00032 -0.00018 0.00015 -0.00028 D40 -3.12762 -0.00001 0.00054 -0.00016 0.00039 -3.12723 D41 -2.15405 -0.00001 -0.00110 0.00036 -0.00070 -2.15475 D42 2.12850 -0.00001 -0.00095 0.00038 -0.00057 2.12794 D43 -0.01063 0.00002 -0.00066 0.00027 -0.00041 -0.01104 D44 1.00115 -0.00002 -0.00089 0.00037 -0.00048 1.00066 D45 -0.99949 -0.00002 -0.00075 0.00040 -0.00034 -0.99983 D46 -3.13863 0.00001 -0.00045 0.00028 -0.00019 -3.13881 D47 0.64396 -0.00005 -0.00235 -0.00070 -0.00303 0.64093 D48 2.66386 -0.00004 -0.00252 -0.00073 -0.00322 2.66064 D49 -1.57074 -0.00005 -0.00252 -0.00078 -0.00325 -1.57399 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13480 -0.00001 -0.00013 -0.00021 -0.00033 -2.13513 D52 2.12979 -0.00001 -0.00024 0.00000 -0.00025 2.12954 D53 2.13480 0.00001 0.00013 0.00021 0.00033 2.13513 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01860 0.00000 -0.00011 0.00020 0.00009 -2.01852 D56 -2.12979 0.00001 0.00024 0.00000 0.00025 -2.12954 D57 2.01860 0.00000 0.00011 -0.00020 -0.00009 2.01852 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.64396 0.00005 0.00235 0.00070 0.00303 -0.64093 D60 1.57074 0.00005 0.00252 0.00078 0.00325 1.57399 D61 -2.66386 0.00004 0.00252 0.00073 0.00322 -2.66064 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.044820 0.001800 NO RMS Displacement 0.008201 0.001200 NO Predicted change in Energy=-1.185779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099594 -0.629614 0.000375 2 8 0 0.209694 -1.403729 -1.136641 3 6 0 -0.099594 -0.629614 -2.273657 4 6 0 -0.627390 0.692054 -1.811095 5 6 0 -0.627390 0.692054 -0.462187 6 1 0 -0.940816 1.472233 -2.508398 7 1 0 -0.940816 1.472233 0.235116 8 8 0 0.104662 -1.139165 -3.359578 9 8 0 0.104662 -1.139165 1.086296 10 6 0 -3.173515 3.634804 -1.860780 11 6 0 -2.092056 4.038502 -2.545788 12 1 0 -4.089380 3.295728 -2.367811 13 1 0 -2.080637 4.045874 -3.647155 14 6 0 -3.173515 3.634804 -0.412502 15 6 0 -2.092056 4.038502 0.272506 16 1 0 -4.089380 3.295728 0.094529 17 1 0 -2.080637 4.045874 1.373873 18 6 0 -0.848592 4.517924 -0.375693 19 1 0 0.005681 3.883908 -0.007634 20 1 0 -0.646792 5.562977 -0.009438 21 6 0 -0.848592 4.517924 -1.897589 22 1 0 0.005681 3.883908 -2.265648 23 1 0 -0.646792 5.562977 -2.263844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409864 0.000000 3 C 2.274032 1.409864 0.000000 4 C 2.303649 2.355399 1.496442 0.000000 5 C 1.496442 2.355399 2.303649 1.348907 0.000000 6 H 3.379254 3.387705 2.276076 1.092313 2.212214 7 H 2.276076 3.387705 3.379254 2.212214 1.092313 8 O 3.404504 2.241088 1.216795 2.507403 3.504874 9 O 1.216795 2.241088 3.404504 3.504874 2.507403 10 C 5.576571 6.112061 5.273018 3.891657 4.135044 11 C 5.678394 6.074671 5.082840 3.726088 4.205395 12 H 6.077418 6.487119 5.597818 4.367427 4.732430 13 H 6.252135 6.422341 5.260344 4.090373 4.848098 14 C 5.273018 6.112061 5.576571 4.135044 3.891657 15 C 5.082840 6.074671 5.678394 4.205395 3.726088 16 H 5.597818 6.487119 6.077418 4.732430 4.367427 17 H 5.260344 6.422341 6.252135 4.848098 4.090373 18 C 5.215321 6.063414 5.537185 4.092260 3.833236 19 H 4.514757 5.410674 5.051517 3.720374 3.285625 20 H 6.216728 7.109089 6.616214 5.193480 4.891958 21 C 5.537185 6.063414 5.215321 3.833236 4.092260 22 H 5.051517 5.410674 4.514757 3.285625 3.720374 23 H 6.616214 7.109089 6.216728 4.891958 5.193480 6 7 8 9 10 6 H 0.000000 7 H 2.743513 0.000000 8 O 2.938867 4.564455 0.000000 9 O 4.564455 2.938867 4.445875 0.000000 10 C 3.175069 3.748924 5.981941 6.497883 0.000000 11 C 2.812914 3.955315 5.682963 6.695211 1.342297 12 H 3.641202 4.473680 6.184001 7.013496 1.100392 13 H 3.036377 4.795294 5.634081 7.352940 2.134127 14 C 3.748924 3.175069 6.497883 5.981941 1.448278 15 C 3.955315 2.812914 6.695211 5.682963 2.425579 16 H 4.473680 3.641202 7.013496 6.184001 2.185638 17 H 4.795294 3.036377 7.352940 5.634081 3.438945 18 C 3.719297 3.107705 6.466447 5.920200 2.896662 19 H 3.600813 2.602107 6.039586 5.141765 3.688291 20 H 4.802649 4.108581 7.530394 6.832571 3.678267 21 C 3.107705 3.719297 5.920200 6.466447 2.487272 22 H 2.602107 3.600813 5.141765 6.039586 3.214538 23 H 4.108581 4.802649 6.832571 7.530394 3.203848 11 12 13 14 15 11 C 0.000000 12 H 2.138385 0.000000 13 H 1.101451 2.496896 0.000000 14 C 2.425579 2.185638 3.438945 0.000000 15 C 2.818294 3.392976 3.919685 1.342297 0.000000 16 H 3.392976 2.462340 4.312536 1.100392 2.138385 17 H 3.919685 4.312536 5.021028 2.134127 1.101451 18 C 2.546638 3.995623 3.527497 2.487272 1.481962 19 H 3.296457 4.762973 4.198222 3.214538 2.121999 20 H 3.293309 4.749079 4.194103 3.203848 2.119506 21 C 1.481962 3.495365 2.191289 2.896662 2.546638 22 H 2.121999 4.138347 2.507492 3.688291 3.296457 23 H 2.119506 4.123426 2.504209 3.678267 3.293309 16 17 18 19 20 16 H 0.000000 17 H 2.496896 0.000000 18 C 3.495365 2.191289 0.000000 19 H 4.138347 2.507492 1.125711 0.000000 20 H 4.123426 2.504209 1.125611 1.801387 0.000000 21 C 3.995623 3.527497 1.521896 2.168799 2.167481 22 H 4.762973 4.198222 2.168799 2.258014 2.887122 23 H 4.749079 4.194103 2.167481 2.887122 2.254406 21 22 23 21 C 0.000000 22 H 1.125711 0.000000 23 H 1.125611 1.801387 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004307 -2.442152 1.137016 2 8 0 -0.004649 -3.275767 0.000000 3 6 0 -0.004307 -2.442152 -1.137016 4 6 0 -0.003484 -1.018996 -0.674454 5 6 0 -0.003484 -1.018996 0.674454 6 1 0 -0.004732 -0.178214 -1.371757 7 1 0 -0.004732 -0.178214 1.371757 8 8 0 -0.003909 -2.991118 -2.222937 9 8 0 -0.003909 -2.991118 2.222937 10 6 0 -1.274551 2.658899 -0.724139 11 6 0 -0.120513 2.632068 -1.409147 12 1 0 -2.250840 2.684230 -1.231170 13 1 0 -0.107172 2.634671 -2.510514 14 6 0 -1.274551 2.658899 0.724139 15 6 0 -0.120513 2.632068 1.409147 16 1 0 -2.250840 2.684230 1.231170 17 1 0 -0.107172 2.634671 2.510514 18 6 0 1.212068 2.615375 0.760948 19 1 0 1.769763 1.709431 1.129007 20 1 0 1.787567 3.510729 1.127203 21 6 0 1.212068 2.615375 -0.760948 22 1 0 1.769763 1.709431 -1.129007 23 1 0 1.787567 3.510729 -1.127203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2750488 0.3946705 0.3410501 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.7788768590 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=1.61D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.947287559799E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004029 -0.000021564 -0.000060613 2 8 -0.000014467 0.000038712 0.000000000 3 6 0.000004029 -0.000021564 0.000060613 4 6 0.000015583 -0.000006427 -0.000241482 5 6 0.000015583 -0.000006427 0.000241482 6 1 -0.000017363 0.000014436 -0.000101364 7 1 -0.000017363 0.000014436 0.000101364 8 8 0.000001529 -0.000003217 -0.000009334 9 8 0.000001529 -0.000003217 0.000009334 10 6 0.000003411 -0.000020843 -0.000002245 11 6 -0.000033165 0.000016772 0.000037827 12 1 0.000009424 0.000005945 0.000002969 13 1 -0.000006648 -0.000006404 -0.000008526 14 6 0.000003411 -0.000020843 0.000002245 15 6 -0.000033165 0.000016772 -0.000037827 16 1 0.000009424 0.000005945 -0.000002969 17 1 -0.000006648 -0.000006404 0.000008526 18 6 0.000060864 -0.000004382 -0.000064597 19 1 -0.000023531 0.000004448 -0.000034055 20 1 -0.000006902 0.000001879 -0.000005210 21 6 0.000060864 -0.000004382 0.000064597 22 1 -0.000023531 0.000004448 0.000034055 23 1 -0.000006902 0.000001879 0.000005210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241482 RMS 0.000050434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272081 RMS 0.000031156 Search for a local minimum. Step number 50 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 44 46 47 48 49 50 DE= -1.25D-06 DEPred=-1.19D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 7.1059D-01 1.9168D-01 Trust test= 1.06D+00 RLast= 6.39D-02 DXMaxT set to 4.23D-01 ITU= 1 1 1 0 0 -1 1 1 0 1 1 1 -1 -1 1 -1 1 -1 1 1 ITU= 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00021 0.00072 0.00539 0.00576 0.00803 Eigenvalues --- 0.00991 0.01023 0.01121 0.01347 0.01428 Eigenvalues --- 0.01582 0.01611 0.01925 0.02091 0.02108 Eigenvalues --- 0.02387 0.02508 0.02753 0.03825 0.04135 Eigenvalues --- 0.04216 0.04538 0.04993 0.06129 0.06661 Eigenvalues --- 0.07719 0.08474 0.10488 0.15983 0.15999 Eigenvalues --- 0.16000 0.16018 0.16103 0.18107 0.21088 Eigenvalues --- 0.21999 0.22610 0.24581 0.25000 0.26351 Eigenvalues --- 0.30161 0.30567 0.30950 0.31216 0.32887 Eigenvalues --- 0.33139 0.33478 0.33491 0.33550 0.33705 Eigenvalues --- 0.34039 0.34425 0.35200 0.35867 0.40254 Eigenvalues --- 0.42922 0.44958 0.49379 0.53573 0.74048 Eigenvalues --- 0.74795 0.96567 1.11865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.97669113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14720 -0.03358 -0.12820 -0.00163 0.01621 Iteration 1 RMS(Cart)= 0.00367376 RMS(Int)= 0.00002049 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00001992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001992 ClnCor: largest displacement from symmetrization is 9.03D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66426 -0.00003 -0.00002 -0.00010 -0.00011 2.66415 R2 2.82787 -0.00001 0.00000 0.00001 0.00001 2.82787 R3 2.29941 0.00001 -0.00003 0.00005 0.00002 2.29943 R4 2.66426 -0.00003 -0.00002 -0.00010 -0.00011 2.66415 R5 2.82787 -0.00001 0.00000 0.00001 0.00001 2.82787 R6 2.29941 0.00001 -0.00003 0.00005 0.00002 2.29943 R7 2.54907 0.00027 0.00009 0.00033 0.00038 2.54945 R8 2.06417 0.00005 0.00002 0.00016 0.00017 2.06435 R9 2.06417 0.00005 0.00002 0.00016 0.00017 2.06435 R10 4.91727 0.00000 0.01171 0.00515 0.01686 4.93413 R11 4.91727 0.00000 0.01171 0.00515 0.01686 4.93413 R12 2.53657 -0.00002 0.00004 -0.00006 -0.00001 2.53656 R13 2.07944 -0.00001 0.00002 -0.00004 -0.00001 2.07943 R14 2.73685 -0.00002 0.00009 -0.00012 -0.00003 2.73682 R15 2.08144 0.00001 -0.00002 0.00001 -0.00001 2.08143 R16 2.80050 0.00002 -0.00005 0.00015 0.00010 2.80060 R17 2.53657 -0.00002 0.00004 -0.00006 -0.00001 2.53656 R18 2.07944 -0.00001 0.00002 -0.00004 -0.00001 2.07943 R19 2.08144 0.00001 -0.00002 0.00001 -0.00001 2.08143 R20 2.80050 0.00002 -0.00005 0.00015 0.00010 2.80060 R21 2.12729 -0.00002 0.00000 -0.00007 -0.00006 2.12723 R22 2.12710 0.00000 0.00002 -0.00001 0.00002 2.12711 R23 2.87597 -0.00007 0.00001 -0.00017 -0.00015 2.87582 R24 2.12729 -0.00002 0.00000 -0.00007 -0.00006 2.12723 R25 2.12710 0.00000 0.00002 -0.00001 0.00002 2.12711 A1 1.88918 0.00002 0.00004 0.00010 0.00014 1.88931 A2 2.04090 -0.00001 -0.00012 -0.00001 -0.00013 2.04077 A3 2.35311 -0.00001 0.00008 -0.00009 -0.00001 2.35310 A4 1.87632 0.00005 -0.00003 -0.00002 -0.00004 1.87628 A5 1.88918 0.00002 0.00004 0.00010 0.00014 1.88931 A6 2.04090 -0.00001 -0.00012 -0.00001 -0.00013 2.04077 A7 2.35311 -0.00001 0.00008 -0.00009 -0.00001 2.35310 A8 1.88505 -0.00004 -0.00003 -0.00010 -0.00012 1.88494 A9 2.13495 0.00002 -0.00012 -0.00048 -0.00053 2.13442 A10 2.26318 0.00002 0.00014 0.00058 0.00065 2.26383 A11 1.88505 -0.00004 -0.00003 -0.00010 -0.00012 1.88494 A12 2.13495 0.00002 -0.00012 -0.00048 -0.00053 2.13442 A13 2.26318 0.00002 0.00014 0.00058 0.00065 2.26383 A14 2.09214 -0.00007 -0.00437 0.00102 -0.00344 2.08871 A15 2.09214 -0.00007 -0.00437 0.00102 -0.00344 2.08871 A16 2.12716 0.00000 0.00001 0.00003 0.00004 2.12720 A17 2.10636 -0.00001 0.00005 -0.00002 0.00003 2.10639 A18 2.04966 0.00001 -0.00006 0.00000 -0.00006 2.04960 A19 2.11841 -0.00002 0.00012 -0.00007 0.00005 2.11846 A20 2.15328 0.00001 -0.00013 0.00008 -0.00005 2.15323 A21 2.01141 0.00000 0.00001 0.00000 0.00001 2.01142 A22 2.10636 -0.00001 0.00005 -0.00002 0.00003 2.10639 A23 2.04966 0.00001 -0.00006 0.00000 -0.00006 2.04960 A24 2.12716 0.00000 0.00001 0.00003 0.00004 2.12720 A25 2.11841 -0.00002 0.00012 -0.00007 0.00005 2.11846 A26 2.15328 0.00001 -0.00013 0.00008 -0.00005 2.15323 A27 2.01141 0.00000 0.00001 0.00000 0.00001 2.01142 A28 1.88760 -0.00001 0.00012 -0.00014 -0.00001 1.88760 A29 1.88437 0.00001 -0.00004 0.00001 -0.00004 1.88433 A30 2.02349 0.00000 0.00008 -0.00005 0.00003 2.02352 A31 1.85508 0.00000 -0.00011 0.00022 0.00011 1.85519 A32 1.90388 0.00002 0.00000 -0.00007 -0.00009 1.90379 A33 1.90221 -0.00002 -0.00005 0.00005 0.00000 1.90222 A34 1.85091 0.00002 -0.00511 0.00015 -0.00496 1.84594 A35 2.02349 0.00000 0.00008 -0.00005 0.00003 2.02352 A36 1.88760 -0.00001 0.00012 -0.00014 -0.00001 1.88760 A37 1.88437 0.00001 -0.00004 0.00001 -0.00004 1.88433 A38 1.90388 0.00002 0.00000 -0.00007 -0.00009 1.90379 A39 1.90221 -0.00002 -0.00005 0.00005 0.00000 1.90222 A40 1.85508 0.00000 -0.00011 0.00022 0.00011 1.85519 A41 1.85091 0.00002 -0.00511 0.00015 -0.00496 1.84594 D1 -0.00017 0.00000 -0.00007 0.00011 0.00004 -0.00013 D2 -3.14102 0.00000 -0.00004 0.00007 0.00003 -3.14099 D3 0.00010 0.00000 0.00005 -0.00007 -0.00002 0.00008 D4 3.13982 0.00000 0.00012 -0.00014 -0.00001 3.13981 D5 3.14076 0.00000 0.00000 -0.00001 -0.00001 3.14075 D6 -0.00271 0.00000 0.00008 -0.00008 0.00000 -0.00271 D7 0.00017 0.00000 0.00007 -0.00011 -0.00004 0.00013 D8 3.14102 0.00000 0.00004 -0.00007 -0.00003 3.14099 D9 -0.00010 0.00000 -0.00005 0.00007 0.00002 -0.00008 D10 -3.13982 0.00000 -0.00012 0.00014 0.00001 -3.13981 D11 -3.14076 0.00000 0.00000 0.00001 0.00001 -3.14075 D12 0.00271 0.00000 -0.00008 0.00008 0.00000 0.00271 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13953 0.00000 -0.00008 0.00007 -0.00001 -3.13954 D15 3.13953 0.00000 0.00008 -0.00007 0.00001 3.13954 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.23691 -0.00001 0.00705 -0.00278 0.00426 -2.23265 D18 0.90701 -0.00001 0.00696 -0.00270 0.00425 0.91125 D19 2.23691 0.00001 -0.00705 0.00278 -0.00426 2.23265 D20 -0.90701 0.00001 -0.00696 0.00270 -0.00425 -0.91125 D21 -1.90533 0.00003 -0.00412 0.00185 -0.00221 -1.90754 D22 1.90533 -0.00003 0.00412 -0.00185 0.00221 1.90754 D23 0.00028 0.00000 0.00007 -0.00024 -0.00017 0.00012 D24 3.12723 0.00001 -0.00017 0.00022 0.00005 3.12728 D25 -3.13850 0.00001 0.00007 0.00005 0.00011 -3.13838 D26 -0.01154 0.00001 -0.00017 0.00051 0.00033 -0.01121 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13890 -0.00001 0.00001 -0.00028 -0.00027 3.13863 D29 -3.13890 0.00001 -0.00001 0.00028 0.00027 -3.13863 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.01104 -0.00001 0.00017 -0.00049 -0.00032 0.01072 D32 2.15475 0.00000 0.00031 -0.00072 -0.00042 2.15433 D33 -2.12794 0.00000 0.00022 -0.00053 -0.00031 -2.12825 D34 3.13881 -0.00001 -0.00006 -0.00006 -0.00011 3.13870 D35 -1.00066 0.00001 0.00009 -0.00029 -0.00022 -1.00088 D36 0.99983 0.00001 -0.00001 -0.00010 -0.00010 0.99973 D37 3.13850 -0.00001 -0.00007 -0.00005 -0.00011 3.13838 D38 0.01154 -0.00001 0.00017 -0.00051 -0.00033 0.01121 D39 -0.00028 0.00000 -0.00007 0.00024 0.00017 -0.00012 D40 -3.12723 -0.00001 0.00017 -0.00022 -0.00005 -3.12728 D41 -2.15475 0.00000 -0.00031 0.00072 0.00042 -2.15433 D42 2.12794 0.00000 -0.00022 0.00053 0.00031 2.12825 D43 -0.01104 0.00001 -0.00017 0.00049 0.00032 -0.01072 D44 1.00066 -0.00001 -0.00009 0.00029 0.00022 1.00088 D45 -0.99983 -0.00001 0.00001 0.00010 0.00010 -0.99973 D46 -3.13881 0.00001 0.00006 0.00006 0.00011 -3.13870 D47 0.64093 -0.00004 -0.00140 -0.00038 -0.00178 0.63915 D48 2.66064 -0.00003 -0.00145 -0.00032 -0.00177 2.65887 D49 -1.57399 -0.00004 -0.00158 -0.00018 -0.00175 -1.57573 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13513 0.00000 -0.00021 0.00027 0.00006 -2.13507 D52 2.12954 0.00000 -0.00005 0.00002 -0.00003 2.12951 D53 2.13513 0.00000 0.00021 -0.00027 -0.00006 2.13507 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01852 0.00000 0.00016 -0.00025 -0.00009 -2.01860 D56 -2.12954 0.00000 0.00005 -0.00002 0.00003 -2.12951 D57 2.01852 0.00000 -0.00016 0.00025 0.00009 2.01860 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.64093 0.00004 0.00140 0.00038 0.00178 -0.63915 D60 1.57399 0.00004 0.00158 0.00018 0.00175 1.57573 D61 -2.66064 0.00003 0.00145 0.00032 0.00177 -2.65887 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.012972 0.001800 NO RMS Displacement 0.003680 0.001200 NO Predicted change in Energy=-3.356976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101604 -0.628432 0.000312 2 8 0 0.209486 -1.401813 -1.136641 3 6 0 -0.101604 -0.628432 -2.273594 4 6 0 -0.632557 0.692032 -1.811196 5 6 0 -0.632557 0.692032 -0.462086 6 1 0 -0.947680 1.471118 -2.509101 7 1 0 -0.947680 1.471118 0.235819 8 8 0 0.103913 -1.137605 -3.359466 9 8 0 0.103913 -1.137605 1.086184 10 6 0 -3.169922 3.630646 -1.860772 11 6 0 -2.089697 4.037562 -2.545807 12 1 0 -4.084886 3.289072 -2.367738 13 1 0 -2.078315 4.045075 -3.647169 14 6 0 -3.169922 3.630646 -0.412510 15 6 0 -2.089697 4.037562 0.272525 16 1 0 -4.084886 3.289072 0.094456 17 1 0 -2.078315 4.045075 1.373887 18 6 0 -0.847494 4.520326 -0.375733 19 1 0 0.008440 3.888546 -0.007783 20 1 0 -0.648522 5.565927 -0.009471 21 6 0 -0.847494 4.520326 -1.897549 22 1 0 0.008440 3.888546 -2.265499 23 1 0 -0.648522 5.565927 -2.263811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409808 0.000000 3 C 2.273906 1.409808 0.000000 4 C 2.303714 2.355472 1.496445 0.000000 5 C 1.496445 2.355472 2.303714 1.349111 0.000000 6 H 3.379513 3.387685 2.275833 1.092405 2.212815 7 H 2.275833 3.387685 3.379513 2.212815 1.092405 8 O 3.404351 2.240961 1.216804 2.507409 3.504964 9 O 1.216804 2.240961 3.404351 3.504964 2.507409 10 C 5.569376 6.104949 5.265429 3.882799 4.126741 11 C 5.675098 6.071144 5.079185 3.722295 4.202110 12 H 6.068034 6.477780 5.587686 4.355793 4.721727 13 H 6.249253 6.419141 5.256972 4.087041 4.845396 14 C 5.265429 6.104949 5.569376 4.126741 3.882799 15 C 5.079185 6.071144 5.675098 4.202110 3.722295 16 H 5.587686 6.477780 6.068034 4.721727 4.355793 17 H 5.256972 6.419141 6.249253 4.845396 4.087041 18 C 5.216078 6.063655 5.537864 4.094214 3.835295 19 H 4.518325 5.413191 5.054612 3.725705 3.291652 20 H 6.218464 7.110280 6.617814 5.196280 4.894892 21 C 5.537864 6.063655 5.216078 3.835295 4.094214 22 H 5.054612 5.413191 4.518325 3.291652 3.725705 23 H 6.617814 7.110280 6.218464 4.894892 5.196280 6 7 8 9 10 6 H 0.000000 7 H 2.744921 0.000000 8 O 2.938435 4.564796 0.000000 9 O 4.564796 2.938435 4.445651 0.000000 10 C 3.165794 3.741338 5.974973 6.491437 0.000000 11 C 2.809304 3.953262 5.679465 6.692207 1.342289 12 H 3.628636 4.463802 6.174547 7.005076 1.100385 13 H 3.032950 4.793869 5.630724 7.350300 2.134145 14 C 3.741338 3.165794 6.491437 5.974973 1.448261 15 C 3.953262 2.809304 6.692207 5.679465 2.425576 16 H 4.463802 3.628636 7.005076 6.174547 2.185577 17 H 4.793869 3.032950 7.350300 5.630724 3.438949 18 C 3.722763 3.111544 6.466840 5.920689 2.896643 19 H 3.607592 2.611028 6.041944 5.144713 3.688098 20 H 4.806778 4.113043 7.531664 6.834029 3.678327 21 C 3.111544 3.722763 5.920689 6.466840 2.487279 22 H 2.611028 3.607592 5.144713 6.041944 3.214390 23 H 4.113043 4.806778 6.834029 7.531664 3.203937 11 12 13 14 15 11 C 0.000000 12 H 2.138393 0.000000 13 H 1.101446 2.496961 0.000000 14 C 2.425576 2.185577 3.438949 0.000000 15 C 2.818332 3.392935 3.919717 1.342289 0.000000 16 H 3.392935 2.462194 4.312496 1.100385 2.138393 17 H 3.919717 4.312496 5.021055 2.134145 1.101446 18 C 2.546635 3.995595 3.527474 2.487279 1.482015 19 H 3.296354 4.762780 4.198116 3.214390 2.122017 20 H 3.293309 4.749115 4.194061 3.203937 2.119530 21 C 1.482015 3.495393 2.191336 2.896643 2.546635 22 H 2.122017 4.138253 2.507600 3.688098 3.296354 23 H 2.119530 4.123526 2.504192 3.678327 3.293309 16 17 18 19 20 16 H 0.000000 17 H 2.496961 0.000000 18 C 3.495393 2.191336 0.000000 19 H 4.138253 2.507600 1.125680 0.000000 20 H 4.123526 2.504192 1.125620 1.801446 0.000000 21 C 3.995595 3.527474 1.521816 2.168636 2.167420 22 H 4.762780 4.198116 2.168636 2.257716 2.887017 23 H 4.749115 4.194061 2.167420 2.887017 2.254340 21 22 23 21 C 0.000000 22 H 1.125680 0.000000 23 H 1.125620 1.801446 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003650 -2.440561 1.136953 2 8 0 -0.001350 -3.274162 0.000000 3 6 0 -0.003650 -2.440561 -1.136953 4 6 0 -0.007389 -1.017353 -0.674555 5 6 0 -0.007389 -1.017353 0.674555 6 1 0 -0.011320 -0.176959 -1.372460 7 1 0 -0.011320 -0.176959 1.372460 8 8 0 -0.001482 -2.989641 -2.222825 9 8 0 -0.001482 -2.989641 2.222825 10 6 0 -1.274918 2.652394 -0.724131 11 6 0 -0.120811 2.629971 -1.409166 12 1 0 -2.251317 2.674257 -1.231097 13 1 0 -0.107455 2.632729 -2.510528 14 6 0 -1.274918 2.652394 0.724131 15 6 0 -0.120811 2.629971 1.409166 16 1 0 -2.251317 2.674257 1.231097 17 1 0 -0.107455 2.632729 2.510528 18 6 0 1.211850 2.617958 0.760908 19 1 0 1.772671 1.713941 1.128858 20 1 0 1.784180 3.515349 1.127170 21 6 0 1.211850 2.617958 -0.760908 22 1 0 1.772671 1.713941 -1.128858 23 1 0 1.784180 3.515349 -1.127170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2750529 0.3951351 0.3414030 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8391470148 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000319 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=3.76D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.947290588074E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003518 -0.000023715 -0.000018715 2 8 -0.000005070 0.000019943 0.000000000 3 6 0.000003518 -0.000023715 0.000018715 4 6 0.000012287 -0.000000825 -0.000012647 5 6 0.000012287 -0.000000825 0.000012647 6 1 -0.000011430 0.000008736 -0.000002866 7 1 -0.000011430 0.000008736 0.000002866 8 8 -0.000002596 0.000007462 -0.000025895 9 8 -0.000002596 0.000007462 0.000025895 10 6 -0.000009646 -0.000009343 -0.000014578 11 6 0.000014454 0.000012085 0.000053441 12 1 0.000006505 0.000002367 -0.000004840 13 1 -0.000008066 -0.000002956 -0.000009544 14 6 -0.000009646 -0.000009343 0.000014578 15 6 0.000014454 0.000012085 -0.000053441 16 1 0.000006505 0.000002367 0.000004840 17 1 -0.000008066 -0.000002956 0.000009544 18 6 0.000014368 0.000001391 -0.000005006 19 1 -0.000013075 0.000000917 -0.000013958 20 1 -0.000003784 -0.000006089 -0.000001120 21 6 0.000014368 0.000001391 0.000005006 22 1 -0.000013075 0.000000917 0.000013958 23 1 -0.000003784 -0.000006089 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053441 RMS 0.000014131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036425 RMS 0.000008530 Search for a local minimum. Step number 51 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 44 46 47 48 49 50 51 DE= -3.03D-07 DEPred=-3.36D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 2.73D-02 DXMaxT set to 4.23D-01 ITU= 0 1 1 1 0 0 -1 1 1 0 1 1 1 -1 -1 1 -1 1 -1 1 ITU= 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00016 0.00074 0.00539 0.00559 0.00802 Eigenvalues --- 0.00990 0.01025 0.01121 0.01348 0.01428 Eigenvalues --- 0.01585 0.01611 0.01921 0.02091 0.02108 Eigenvalues --- 0.02387 0.02505 0.02707 0.03826 0.04134 Eigenvalues --- 0.04523 0.04654 0.05009 0.06128 0.06625 Eigenvalues --- 0.07719 0.08511 0.10485 0.15983 0.15999 Eigenvalues --- 0.16000 0.16039 0.16193 0.18104 0.21618 Eigenvalues --- 0.21999 0.22611 0.25000 0.25023 0.26877 Eigenvalues --- 0.30164 0.30580 0.30950 0.31215 0.32887 Eigenvalues --- 0.33109 0.33491 0.33550 0.33553 0.33715 Eigenvalues --- 0.34043 0.34142 0.35229 0.35909 0.40306 Eigenvalues --- 0.42922 0.44964 0.49789 0.53573 0.73183 Eigenvalues --- 0.74776 0.96567 1.12257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.60472987D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97203 0.14876 -0.13366 0.02113 -0.00826 Iteration 1 RMS(Cart)= 0.00168217 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66415 0.00000 0.00004 -0.00002 0.00001 2.66416 R2 2.82787 0.00000 0.00002 -0.00002 0.00000 2.82787 R3 2.29943 0.00002 -0.00001 0.00002 0.00000 2.29943 R4 2.66415 0.00000 0.00004 -0.00002 0.00001 2.66416 R5 2.82787 0.00000 0.00002 -0.00002 0.00000 2.82787 R6 2.29943 0.00002 -0.00001 0.00002 0.00000 2.29943 R7 2.54945 0.00001 0.00000 -0.00001 -0.00002 2.54943 R8 2.06435 0.00001 0.00001 0.00003 0.00004 2.06438 R9 2.06435 0.00001 0.00001 0.00003 0.00004 2.06438 R10 4.93413 0.00000 0.00287 0.00012 0.00300 4.93712 R11 4.93413 0.00000 0.00287 0.00012 0.00300 4.93712 R12 2.53656 -0.00001 -0.00003 0.00003 0.00000 2.53656 R13 2.07943 0.00000 0.00000 -0.00001 0.00000 2.07942 R14 2.73682 0.00000 -0.00005 0.00007 0.00002 2.73684 R15 2.08143 0.00001 -0.00001 0.00004 0.00003 2.08146 R16 2.80060 -0.00001 -0.00001 -0.00001 -0.00002 2.80059 R17 2.53656 -0.00001 -0.00003 0.00003 0.00000 2.53656 R18 2.07943 0.00000 0.00000 -0.00001 0.00000 2.07942 R19 2.08143 0.00001 -0.00001 0.00004 0.00003 2.08146 R20 2.80060 -0.00001 -0.00001 -0.00001 -0.00002 2.80059 R21 2.12723 -0.00002 0.00000 -0.00002 -0.00002 2.12720 R22 2.12711 -0.00001 -0.00001 -0.00003 -0.00003 2.12708 R23 2.87582 -0.00004 -0.00004 -0.00002 -0.00005 2.87576 R24 2.12723 -0.00002 0.00000 -0.00002 -0.00002 2.12720 R25 2.12711 -0.00001 -0.00001 -0.00003 -0.00003 2.12708 A1 1.88931 -0.00001 -0.00004 0.00002 -0.00003 1.88928 A2 2.04077 0.00002 0.00003 0.00005 0.00008 2.04085 A3 2.35310 -0.00002 0.00002 -0.00007 -0.00005 2.35305 A4 1.87628 0.00001 0.00004 -0.00002 0.00003 1.87631 A5 1.88931 -0.00001 -0.00004 0.00002 -0.00003 1.88928 A6 2.04077 0.00002 0.00003 0.00005 0.00008 2.04085 A7 2.35310 -0.00002 0.00002 -0.00007 -0.00005 2.35305 A8 1.88494 0.00000 0.00002 -0.00001 0.00002 1.88495 A9 2.13442 0.00000 0.00001 0.00014 0.00017 2.13459 A10 2.26383 -0.00001 -0.00003 -0.00013 -0.00019 2.26364 A11 1.88494 0.00000 0.00002 -0.00001 0.00002 1.88495 A12 2.13442 0.00000 0.00001 0.00014 0.00017 2.13459 A13 2.26383 -0.00001 -0.00003 -0.00013 -0.00019 2.26364 A14 2.08871 0.00000 -0.00129 -0.00110 -0.00241 2.08630 A15 2.08871 0.00000 -0.00129 -0.00110 -0.00241 2.08630 A16 2.12720 0.00000 0.00001 -0.00002 -0.00001 2.12719 A17 2.10639 -0.00002 0.00000 -0.00006 -0.00006 2.10633 A18 2.04960 0.00002 -0.00001 0.00008 0.00007 2.04967 A19 2.11846 -0.00002 0.00001 -0.00009 -0.00008 2.11838 A20 2.15323 0.00002 0.00001 0.00009 0.00010 2.15332 A21 2.01142 0.00000 -0.00002 0.00000 -0.00001 2.01140 A22 2.10639 -0.00002 0.00000 -0.00006 -0.00006 2.10633 A23 2.04960 0.00002 -0.00001 0.00008 0.00007 2.04967 A24 2.12720 0.00000 0.00001 -0.00002 -0.00001 2.12719 A25 2.11846 -0.00002 0.00001 -0.00009 -0.00008 2.11838 A26 2.15323 0.00002 0.00001 0.00009 0.00010 2.15332 A27 2.01142 0.00000 -0.00002 0.00000 -0.00001 2.01140 A28 1.88760 0.00000 0.00000 -0.00001 -0.00001 1.88759 A29 1.88433 0.00000 -0.00002 0.00000 -0.00002 1.88431 A30 2.02352 -0.00001 -0.00001 -0.00003 -0.00003 2.02349 A31 1.85519 0.00000 0.00000 0.00008 0.00008 1.85527 A32 1.90379 0.00000 0.00003 -0.00011 -0.00008 1.90370 A33 1.90222 0.00000 0.00000 0.00008 0.00008 1.90229 A34 1.84594 0.00000 -0.00114 -0.00082 -0.00197 1.84397 A35 2.02352 -0.00001 -0.00001 -0.00003 -0.00003 2.02349 A36 1.88760 0.00000 0.00000 -0.00001 -0.00001 1.88759 A37 1.88433 0.00000 -0.00002 0.00000 -0.00002 1.88431 A38 1.90379 0.00000 0.00003 -0.00011 -0.00008 1.90370 A39 1.90222 0.00000 0.00000 0.00008 0.00008 1.90229 A40 1.85519 0.00000 0.00000 0.00008 0.00008 1.85527 A41 1.84594 0.00000 -0.00114 -0.00082 -0.00197 1.84397 D1 -0.00013 0.00000 0.00002 -0.00006 -0.00003 -0.00016 D2 -3.14099 0.00000 0.00001 -0.00007 -0.00006 -3.14105 D3 0.00008 0.00000 -0.00001 0.00003 0.00002 0.00010 D4 3.13981 0.00000 0.00002 -0.00012 -0.00010 3.13971 D5 3.14075 0.00000 0.00000 0.00005 0.00005 3.14080 D6 -0.00271 0.00000 0.00004 -0.00011 -0.00007 -0.00278 D7 0.00013 0.00000 -0.00002 0.00006 0.00003 0.00016 D8 3.14099 0.00000 -0.00001 0.00007 0.00006 3.14105 D9 -0.00008 0.00000 0.00001 -0.00003 -0.00002 -0.00010 D10 -3.13981 0.00000 -0.00002 0.00012 0.00010 -3.13971 D11 -3.14075 0.00000 0.00000 -0.00005 -0.00005 -3.14080 D12 0.00271 0.00000 -0.00004 0.00011 0.00007 0.00278 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13954 0.00000 -0.00004 0.00017 0.00013 -3.13941 D15 3.13954 0.00000 0.00004 -0.00017 -0.00013 3.13941 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.23265 0.00000 0.00223 0.00161 0.00383 -2.22881 D18 0.91125 0.00000 0.00218 0.00181 0.00398 0.91523 D19 2.23265 0.00000 -0.00223 -0.00161 -0.00383 2.22881 D20 -0.91125 0.00000 -0.00218 -0.00181 -0.00398 -0.91523 D21 -1.90754 0.00000 -0.00128 -0.00128 -0.00254 -1.91008 D22 1.90754 0.00000 0.00128 0.00128 0.00254 1.91008 D23 0.00012 0.00000 -0.00004 0.00002 -0.00002 0.00009 D24 3.12728 0.00000 -0.00005 0.00007 0.00002 3.12730 D25 -3.13838 0.00000 -0.00006 0.00012 0.00006 -3.13833 D26 -0.01121 0.00000 -0.00007 0.00017 0.00009 -0.01112 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13863 0.00000 0.00002 -0.00009 -0.00007 3.13856 D29 -3.13863 0.00000 -0.00002 0.00009 0.00007 -3.13856 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.01072 0.00000 0.00007 -0.00016 -0.00009 0.01063 D32 2.15433 0.00000 0.00011 -0.00033 -0.00022 2.15410 D33 -2.12825 0.00000 0.00010 -0.00024 -0.00015 -2.12840 D34 3.13870 0.00000 0.00006 -0.00011 -0.00005 3.13865 D35 -1.00088 0.00000 0.00010 -0.00028 -0.00019 -1.00107 D36 0.99973 0.00000 0.00008 -0.00020 -0.00011 0.99962 D37 3.13838 0.00000 0.00006 -0.00012 -0.00006 3.13833 D38 0.01121 0.00000 0.00007 -0.00017 -0.00009 0.01112 D39 -0.00012 0.00000 0.00004 -0.00002 0.00002 -0.00009 D40 -3.12728 0.00000 0.00005 -0.00007 -0.00002 -3.12730 D41 -2.15433 0.00000 -0.00011 0.00033 0.00022 -2.15410 D42 2.12825 0.00000 -0.00010 0.00024 0.00015 2.12840 D43 -0.01072 0.00000 -0.00007 0.00016 0.00009 -0.01063 D44 1.00088 0.00000 -0.00010 0.00028 0.00019 1.00107 D45 -0.99973 0.00000 -0.00008 0.00020 0.00011 -0.99962 D46 -3.13870 0.00000 -0.00006 0.00011 0.00005 -3.13865 D47 0.63915 -0.00001 -0.00029 -0.00044 -0.00072 0.63843 D48 2.65887 0.00000 -0.00031 -0.00040 -0.00071 2.65816 D49 -1.57573 0.00000 -0.00030 -0.00032 -0.00062 -1.57635 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13507 0.00000 -0.00002 0.00012 0.00010 -2.13497 D52 2.12951 0.00000 -0.00004 0.00004 0.00001 2.12952 D53 2.13507 0.00000 0.00002 -0.00012 -0.00010 2.13497 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01860 0.00000 -0.00001 -0.00008 -0.00009 -2.01869 D56 -2.12951 0.00000 0.00004 -0.00004 -0.00001 -2.12952 D57 2.01860 0.00000 0.00001 0.00008 0.00009 2.01869 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.63915 0.00001 0.00029 0.00044 0.00072 -0.63843 D60 1.57573 0.00000 0.00030 0.00032 0.00062 1.57635 D61 -2.65887 0.00000 0.00031 0.00040 0.00071 -2.65816 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008716 0.001800 NO RMS Displacement 0.001685 0.001200 NO Predicted change in Energy=-4.153599D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101631 -0.626810 0.000330 2 8 0 0.211112 -1.399512 -1.136641 3 6 0 -0.101631 -0.626810 -2.273612 4 6 0 -0.635368 0.692524 -1.811191 5 6 0 -0.635368 0.692524 -0.462091 6 1 0 -0.952293 1.471035 -2.508951 7 1 0 -0.952293 1.471035 0.235669 8 8 0 0.104895 -1.135499 -3.359520 9 8 0 0.104895 -1.135499 1.086238 10 6 0 -3.169037 3.629620 -1.860777 11 6 0 -2.088871 4.036812 -2.545743 12 1 0 -4.083910 3.287906 -2.367811 13 1 0 -2.077531 4.044369 -3.647119 14 6 0 -3.169037 3.629620 -0.412505 15 6 0 -2.088871 4.036812 0.272461 16 1 0 -4.083910 3.287906 0.094529 17 1 0 -2.077531 4.044369 1.373837 18 6 0 -0.846728 4.519771 -0.375747 19 1 0 0.009254 3.888029 -0.007887 20 1 0 -0.647918 5.565358 -0.009409 21 6 0 -0.846728 4.519771 -1.897535 22 1 0 0.009254 3.888029 -2.265395 23 1 0 -0.647918 5.565358 -2.263873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409815 0.000000 3 C 2.273941 1.409815 0.000000 4 C 2.303719 2.355453 1.496445 0.000000 5 C 1.496445 2.355453 2.303719 1.349100 0.000000 6 H 3.379508 3.387741 2.275953 1.092425 2.212726 7 H 2.275953 3.387741 3.379508 2.212726 1.092425 8 O 3.404410 2.241021 1.216805 2.507385 3.504961 9 O 1.216805 2.241021 3.404410 3.504961 2.507385 10 C 5.566857 6.102618 5.262756 3.879236 4.123389 11 C 5.672828 6.068699 5.076667 3.719745 4.199826 12 H 6.065611 6.475715 5.585017 4.351813 4.718074 13 H 6.247237 6.416870 5.254580 4.084768 4.843460 14 C 5.262756 6.102618 5.566857 4.123389 3.879236 15 C 5.076667 6.068699 5.672828 4.199826 3.719745 16 H 5.585017 6.475715 6.065611 4.718074 4.351813 17 H 5.254580 6.416870 6.247237 4.843460 4.084768 18 C 5.213818 6.061015 5.535735 4.093043 3.834052 19 H 4.516208 5.410445 5.052680 3.725412 3.291366 20 H 6.216226 7.107601 6.615738 5.195295 4.893832 21 C 5.535735 6.061015 5.213818 3.834052 4.093043 22 H 5.052680 5.410445 4.516208 3.291366 3.725412 23 H 6.615738 7.107601 6.216226 4.893832 5.195295 6 7 8 9 10 6 H 0.000000 7 H 2.744621 0.000000 8 O 2.938560 4.564762 0.000000 9 O 4.564762 2.938560 4.445758 0.000000 10 C 3.161261 3.737450 5.972539 6.489213 0.000000 11 C 2.806487 3.951110 5.676940 6.690044 1.342290 12 H 3.623254 4.459390 6.172203 7.003075 1.100384 13 H 3.030451 4.792103 5.628208 7.348380 2.134109 14 C 3.737450 3.161261 6.489213 5.972539 1.448272 15 C 3.951110 2.806487 6.690044 5.676940 2.425545 16 H 4.459390 3.623254 7.003075 6.172203 2.185631 17 H 4.792103 3.030451 7.348380 5.628208 3.438915 18 C 3.722431 3.111232 6.464563 5.918198 2.896688 19 H 3.608567 2.612614 6.039737 5.142187 3.688023 20 H 4.806645 4.112929 7.529373 6.831446 3.678408 21 C 3.111232 3.722431 5.918198 6.464563 2.487336 22 H 2.612614 3.608567 5.142187 6.039737 3.214347 23 H 4.112929 4.806645 6.831446 7.529373 3.203999 11 12 13 14 15 11 C 0.000000 12 H 2.138387 0.000000 13 H 1.101461 2.496883 0.000000 14 C 2.425545 2.185631 3.438915 0.000000 15 C 2.818203 3.392945 3.919604 1.342290 0.000000 16 H 3.392945 2.462340 4.312508 1.100384 2.138387 17 H 3.919604 4.312508 5.020957 2.134109 1.101461 18 C 2.546576 3.995642 3.527429 2.487336 1.482006 19 H 3.296206 4.762707 4.197991 3.214347 2.121994 20 H 3.293294 4.749199 4.194060 3.203999 2.119493 21 C 1.482006 3.495425 2.191330 2.896688 2.546576 22 H 2.121994 4.138191 2.507643 3.688023 3.296206 23 H 2.119493 4.123546 2.504111 3.678408 3.293294 16 17 18 19 20 16 H 0.000000 17 H 2.496883 0.000000 18 C 3.495425 2.191330 0.000000 19 H 4.138191 2.507643 1.125667 0.000000 20 H 4.123546 2.504111 1.125603 1.801475 0.000000 21 C 3.995642 3.527429 1.521788 2.168542 2.167440 22 H 4.762707 4.197991 2.168542 2.257508 2.887002 23 H 4.749199 4.194060 2.167440 2.887002 2.254464 21 22 23 21 C 0.000000 22 H 1.125667 0.000000 23 H 1.125603 1.801475 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003733 -2.439388 1.136971 2 8 0 0.000259 -3.272971 0.000000 3 6 0 -0.003733 -2.439388 -1.136971 4 6 0 -0.010317 -1.016197 -0.674550 5 6 0 -0.010317 -1.016197 0.674550 6 1 0 -0.016038 -0.175668 -1.372310 7 1 0 -0.016038 -0.175668 1.372310 8 8 0 -0.000511 -2.988394 -2.222879 9 8 0 -0.000511 -2.988394 2.222879 10 6 0 -1.274560 2.650914 -0.724136 11 6 0 -0.120408 2.628637 -1.409102 12 1 0 -2.250923 2.672723 -1.231170 13 1 0 -0.107074 2.631451 -2.510478 14 6 0 -1.274560 2.650914 0.724136 15 6 0 -0.120408 2.628637 1.409102 16 1 0 -2.250923 2.672723 1.231170 17 1 0 -0.107074 2.631451 2.510478 18 6 0 1.212268 2.616679 0.760894 19 1 0 1.773046 1.712614 1.128754 20 1 0 1.784543 3.514052 1.127232 21 6 0 1.212268 2.616679 -0.760894 22 1 0 1.773046 1.712614 -1.128754 23 1 0 1.784543 3.514052 -1.127232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2750347 0.3954839 0.3416635 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8887637289 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=2.94D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.947290937411E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001066 -0.000005617 -0.000024008 2 8 -0.000002033 0.000010292 0.000000000 3 6 -0.000001066 -0.000005617 0.000024008 4 6 0.000001009 -0.000000621 -0.000028151 5 6 0.000001009 -0.000000621 0.000028151 6 1 0.000000067 0.000001598 -0.000009485 7 1 0.000000067 0.000001598 0.000009485 8 8 0.000001312 -0.000000138 -0.000013498 9 8 0.000001312 -0.000000138 0.000013498 10 6 -0.000006610 -0.000004572 0.000000143 11 6 0.000006632 0.000004220 0.000020813 12 1 0.000005786 0.000001918 -0.000000090 13 1 -0.000004994 -0.000001704 -0.000004490 14 6 -0.000006610 -0.000004572 -0.000000143 15 6 0.000006632 0.000004220 -0.000020813 16 1 0.000005786 0.000001918 0.000000090 17 1 -0.000004994 -0.000001704 0.000004490 18 6 0.000001690 -0.000003173 0.000001692 19 1 -0.000004969 0.000001016 -0.000001558 20 1 0.000002159 0.000001928 -0.000001195 21 6 0.000001690 -0.000003173 -0.000001692 22 1 -0.000004969 0.000001016 0.000001558 23 1 0.000002159 0.000001928 0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028151 RMS 0.000008398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027467 RMS 0.000004474 Search for a local minimum. Step number 52 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 44 46 47 48 49 50 51 52 DE= -3.49D-08 DEPred=-4.15D-08 R= 8.41D-01 Trust test= 8.41D-01 RLast= 1.07D-02 DXMaxT set to 4.23D-01 ITU= 0 0 1 1 1 0 0 -1 1 1 0 1 1 1 -1 -1 1 -1 1 -1 ITU= 1 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00023 0.00083 0.00518 0.00539 0.00786 Eigenvalues --- 0.00991 0.01027 0.01120 0.01349 0.01427 Eigenvalues --- 0.01595 0.01611 0.01906 0.02091 0.02108 Eigenvalues --- 0.02386 0.02505 0.02647 0.03825 0.04135 Eigenvalues --- 0.04524 0.04649 0.05019 0.06127 0.06644 Eigenvalues --- 0.07718 0.08551 0.10483 0.15730 0.15984 Eigenvalues --- 0.15999 0.16000 0.16066 0.18102 0.20016 Eigenvalues --- 0.21999 0.22612 0.24114 0.25000 0.27024 Eigenvalues --- 0.30165 0.30598 0.30950 0.31216 0.32887 Eigenvalues --- 0.32940 0.33292 0.33491 0.33550 0.33637 Eigenvalues --- 0.33928 0.34046 0.35184 0.35975 0.40440 Eigenvalues --- 0.42922 0.44614 0.49576 0.53573 0.72392 Eigenvalues --- 0.74856 0.96567 1.11514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-4.19947662D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04408 0.06510 -0.14868 0.02079 0.01871 Iteration 1 RMS(Cart)= 0.00038599 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000452 ClnCor: largest displacement from symmetrization is 2.80D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66416 -0.00001 -0.00001 -0.00001 -0.00002 2.66414 R2 2.82787 0.00000 0.00000 0.00001 0.00001 2.82788 R3 2.29943 0.00001 0.00001 0.00000 0.00001 2.29944 R4 2.66416 -0.00001 -0.00001 -0.00001 -0.00002 2.66414 R5 2.82787 0.00000 0.00000 0.00001 0.00001 2.82788 R6 2.29943 0.00001 0.00001 0.00000 0.00001 2.29944 R7 2.54943 0.00003 0.00003 0.00001 0.00004 2.54947 R8 2.06438 0.00001 0.00002 -0.00001 0.00001 2.06439 R9 2.06438 0.00001 0.00002 -0.00001 0.00001 2.06439 R10 4.93712 0.00000 -0.00054 -0.00060 -0.00114 4.93598 R11 4.93712 0.00000 -0.00054 -0.00060 -0.00114 4.93598 R12 2.53656 0.00000 -0.00001 0.00000 0.00000 2.53656 R13 2.07942 -0.00001 -0.00001 -0.00001 -0.00001 2.07941 R14 2.73684 -0.00001 -0.00001 0.00000 -0.00001 2.73683 R15 2.08146 0.00000 0.00000 0.00001 0.00002 2.08148 R16 2.80059 0.00000 0.00002 -0.00003 -0.00002 2.80057 R17 2.53656 0.00000 -0.00001 0.00000 0.00000 2.53656 R18 2.07942 -0.00001 -0.00001 -0.00001 -0.00001 2.07941 R19 2.08146 0.00000 0.00000 0.00001 0.00002 2.08148 R20 2.80059 0.00000 0.00002 -0.00003 -0.00002 2.80057 R21 2.12720 0.00000 -0.00001 0.00000 -0.00001 2.12719 R22 2.12708 0.00000 0.00000 0.00000 0.00000 2.12708 R23 2.87576 -0.00001 -0.00002 0.00000 -0.00002 2.87574 R24 2.12720 0.00000 -0.00001 0.00000 -0.00001 2.12719 R25 2.12708 0.00000 0.00000 0.00000 0.00000 2.12708 A1 1.88928 0.00000 0.00001 0.00000 0.00002 1.88930 A2 2.04085 0.00000 0.00001 0.00002 0.00003 2.04088 A3 2.35305 -0.00001 -0.00002 -0.00003 -0.00005 2.35301 A4 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A5 1.88928 0.00000 0.00001 0.00000 0.00002 1.88930 A6 2.04085 0.00000 0.00001 0.00002 0.00003 2.04088 A7 2.35305 -0.00001 -0.00002 -0.00003 -0.00005 2.35301 A8 1.88495 -0.00001 -0.00001 -0.00001 -0.00002 1.88494 A9 2.13459 0.00000 -0.00002 -0.00004 -0.00008 2.13452 A10 2.26364 0.00000 0.00003 0.00004 0.00009 2.26373 A11 1.88495 -0.00001 -0.00001 -0.00001 -0.00002 1.88494 A12 2.13459 0.00000 -0.00002 -0.00004 -0.00008 2.13452 A13 2.26364 0.00000 0.00003 0.00004 0.00009 2.26373 A14 2.08630 -0.00001 0.00044 -0.00005 0.00041 2.08670 A15 2.08630 -0.00001 0.00044 -0.00005 0.00041 2.08670 A16 2.12719 0.00000 0.00000 -0.00001 -0.00001 2.12717 A17 2.10633 0.00000 -0.00001 -0.00002 -0.00003 2.10630 A18 2.04967 0.00001 0.00001 0.00003 0.00004 2.04971 A19 2.11838 -0.00001 -0.00002 -0.00004 -0.00006 2.11832 A20 2.15332 0.00001 0.00002 0.00003 0.00005 2.15337 A21 2.01140 0.00000 0.00000 0.00001 0.00001 2.01141 A22 2.10633 0.00000 -0.00001 -0.00002 -0.00003 2.10630 A23 2.04967 0.00001 0.00001 0.00003 0.00004 2.04971 A24 2.12719 0.00000 0.00000 -0.00001 -0.00001 2.12717 A25 2.11838 -0.00001 -0.00002 -0.00004 -0.00006 2.11832 A26 2.15332 0.00001 0.00002 0.00003 0.00005 2.15337 A27 2.01140 0.00000 0.00000 0.00001 0.00001 2.01141 A28 1.88759 0.00000 -0.00002 -0.00001 -0.00003 1.88756 A29 1.88431 0.00000 0.00000 0.00003 0.00004 1.88435 A30 2.02349 0.00000 -0.00001 -0.00001 -0.00002 2.02347 A31 1.85527 0.00000 0.00004 -0.00002 0.00001 1.85528 A32 1.90370 0.00000 -0.00003 0.00002 0.00000 1.90370 A33 1.90229 0.00000 0.00002 -0.00001 0.00001 1.90230 A34 1.84397 0.00000 0.00023 0.00042 0.00066 1.84463 A35 2.02349 0.00000 -0.00001 -0.00001 -0.00002 2.02347 A36 1.88759 0.00000 -0.00002 -0.00001 -0.00003 1.88756 A37 1.88431 0.00000 0.00000 0.00003 0.00004 1.88435 A38 1.90370 0.00000 -0.00003 0.00002 0.00000 1.90370 A39 1.90229 0.00000 0.00002 -0.00001 0.00001 1.90230 A40 1.85527 0.00000 0.00004 -0.00002 0.00001 1.85528 A41 1.84397 0.00000 0.00023 0.00042 0.00066 1.84463 D1 -0.00016 0.00000 0.00001 -0.00003 -0.00002 -0.00018 D2 -3.14105 0.00000 0.00000 0.00000 0.00001 -3.14104 D3 0.00010 0.00000 -0.00001 0.00002 0.00001 0.00011 D4 3.13971 0.00000 -0.00003 0.00005 0.00001 3.13972 D5 3.14080 0.00000 0.00000 -0.00002 -0.00002 3.14078 D6 -0.00278 0.00000 -0.00002 0.00000 -0.00002 -0.00280 D7 0.00016 0.00000 -0.00001 0.00003 0.00002 0.00018 D8 3.14105 0.00000 0.00000 0.00000 -0.00001 3.14104 D9 -0.00010 0.00000 0.00001 -0.00002 -0.00001 -0.00011 D10 -3.13971 0.00000 0.00003 -0.00005 -0.00001 -3.13972 D11 -3.14080 0.00000 0.00000 0.00002 0.00002 -3.14078 D12 0.00278 0.00000 0.00002 0.00000 0.00002 0.00280 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13941 0.00000 0.00003 -0.00003 0.00000 -3.13941 D15 3.13941 0.00000 -0.00003 0.00003 0.00000 3.13941 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.22881 0.00000 -0.00086 0.00002 -0.00084 -2.22966 D18 0.91523 0.00000 -0.00084 -0.00001 -0.00085 0.91439 D19 2.22881 0.00000 0.00086 -0.00002 0.00084 2.22966 D20 -0.91523 0.00000 0.00084 0.00001 0.00085 -0.91439 D21 -1.91008 0.00000 0.00050 0.00005 0.00054 -1.90954 D22 1.91008 0.00000 -0.00050 -0.00005 -0.00054 1.90954 D23 0.00009 0.00000 -0.00002 0.00005 0.00003 0.00012 D24 3.12730 0.00000 0.00004 0.00005 0.00009 3.12739 D25 -3.13833 0.00000 0.00001 0.00008 0.00009 -3.13824 D26 -0.01112 0.00000 0.00007 0.00007 0.00015 -0.01097 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13856 0.00000 -0.00003 -0.00002 -0.00006 3.13850 D29 -3.13856 0.00000 0.00003 0.00002 0.00006 -3.13850 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.01063 0.00000 -0.00007 -0.00007 -0.00014 0.01049 D32 2.15410 0.00000 -0.00013 -0.00006 -0.00018 2.15392 D33 -2.12840 0.00000 -0.00009 -0.00007 -0.00016 -2.12856 D34 3.13865 0.00000 -0.00001 -0.00008 -0.00009 3.13856 D35 -1.00107 0.00000 -0.00006 -0.00006 -0.00013 -1.00120 D36 0.99962 0.00000 -0.00003 -0.00008 -0.00011 0.99951 D37 3.13833 0.00000 -0.00001 -0.00008 -0.00009 3.13824 D38 0.01112 0.00000 -0.00007 -0.00007 -0.00015 0.01097 D39 -0.00009 0.00000 0.00002 -0.00005 -0.00003 -0.00012 D40 -3.12730 0.00000 -0.00004 -0.00005 -0.00009 -3.12739 D41 -2.15410 0.00000 0.00013 0.00006 0.00018 -2.15392 D42 2.12840 0.00000 0.00009 0.00007 0.00016 2.12856 D43 -0.01063 0.00000 0.00007 0.00007 0.00014 -0.01049 D44 1.00107 0.00000 0.00006 0.00006 0.00013 1.00120 D45 -0.99962 0.00000 0.00003 0.00008 0.00011 -0.99951 D46 -3.13865 0.00000 0.00001 0.00008 0.00009 -3.13856 D47 0.63843 0.00000 -0.00001 0.00013 0.00011 0.63854 D48 2.65816 0.00000 0.00000 0.00014 0.00015 2.65831 D49 -1.57635 0.00000 0.00003 0.00013 0.00016 -1.57619 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13497 0.00000 0.00005 0.00001 0.00005 -2.13492 D52 2.12952 0.00000 0.00001 0.00003 0.00004 2.12956 D53 2.13497 0.00000 -0.00005 -0.00001 -0.00005 2.13492 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01869 0.00000 -0.00004 0.00002 -0.00002 -2.01871 D56 -2.12952 0.00000 -0.00001 -0.00003 -0.00004 -2.12956 D57 2.01869 0.00000 0.00004 -0.00002 0.00002 2.01871 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.63843 0.00000 0.00001 -0.00013 -0.00011 -0.63854 D60 1.57635 0.00000 -0.00003 -0.00013 -0.00016 1.57619 D61 -2.65816 0.00000 0.00000 -0.00014 -0.00015 -2.65831 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001836 0.001800 NO RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-6.653596D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101524 -0.627139 0.000320 2 8 0 0.210921 -1.399955 -1.136641 3 6 0 -0.101524 -0.627139 -2.273602 4 6 0 -0.634735 0.692421 -1.811202 5 6 0 -0.634735 0.692421 -0.462080 6 1 0 -0.951321 1.471005 -2.509045 7 1 0 -0.951321 1.471005 0.235763 8 8 0 0.104803 -1.135874 -3.359531 9 8 0 0.104803 -1.135874 1.086249 10 6 0 -3.169321 3.629913 -1.860774 11 6 0 -2.089119 4.037058 -2.545707 12 1 0 -4.084206 3.288307 -2.367843 13 1 0 -2.077841 4.044682 -3.647092 14 6 0 -3.169321 3.629913 -0.412508 15 6 0 -2.089119 4.037058 0.272425 16 1 0 -4.084206 3.288307 0.094561 17 1 0 -2.077841 4.044682 1.373810 18 6 0 -0.846882 4.519789 -0.375752 19 1 0 0.008944 3.887845 -0.007895 20 1 0 -0.647839 5.565329 -0.009407 21 6 0 -0.846882 4.519789 -1.897530 22 1 0 0.008944 3.887845 -2.265387 23 1 0 -0.647839 5.565329 -2.263875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409804 0.000000 3 C 2.273922 1.409804 0.000000 4 C 2.303728 2.355463 1.496451 0.000000 5 C 1.496451 2.355463 2.303728 1.349123 0.000000 6 H 3.379538 3.387730 2.275916 1.092431 2.212801 7 H 2.275916 3.387730 3.379538 2.212801 1.092431 8 O 3.404406 2.241036 1.216809 2.507370 3.504969 9 O 1.216809 2.241036 3.404406 3.504969 2.507370 10 C 5.567544 6.103277 5.263487 3.880135 4.124237 11 C 5.673404 6.069330 5.077333 3.720393 4.200397 12 H 6.066355 6.476401 5.585817 4.352852 4.719047 13 H 6.247828 6.417544 5.255303 4.085425 4.844018 14 C 5.263487 6.103277 5.567544 4.124237 3.880135 15 C 5.077333 6.069330 5.673404 4.200397 3.720393 16 H 5.585817 6.476401 6.066355 4.719047 4.352852 17 H 5.255303 6.417544 6.247828 4.844018 4.085425 18 C 5.214198 6.061458 5.536087 4.093198 3.834215 19 H 4.516342 5.410702 5.052792 3.725181 3.291100 20 H 6.216527 7.107975 6.616018 5.195370 4.893906 21 C 5.536087 6.061458 5.214198 3.834215 4.093198 22 H 5.052792 5.410702 4.516342 3.291100 3.725181 23 H 6.616018 7.107975 6.216527 4.893906 5.195370 6 7 8 9 10 6 H 0.000000 7 H 2.744809 0.000000 8 O 2.938459 4.564796 0.000000 9 O 4.564796 2.938459 4.445780 0.000000 10 C 3.162383 3.738433 5.973181 6.489805 0.000000 11 C 2.807233 3.951682 5.677573 6.690563 1.342288 12 H 3.624568 4.460529 6.172894 7.003708 1.100376 13 H 3.031173 4.792643 5.628924 7.348919 2.134080 14 C 3.738433 3.162383 6.489805 5.973181 1.448266 15 C 3.951682 2.807233 6.690563 5.677573 2.425519 16 H 4.460529 3.624568 7.003708 6.172894 2.185645 17 H 4.792643 3.031173 7.348919 5.628924 3.438880 18 C 3.722490 3.111261 6.464918 5.918588 2.896704 19 H 3.608182 2.612009 6.039901 5.142382 3.687961 20 H 4.806639 4.112870 7.529670 6.831768 3.678488 21 C 3.111261 3.722490 5.918588 6.464918 2.487359 22 H 2.612009 3.608182 5.142382 6.039901 3.214282 23 H 4.112870 4.806639 6.831768 7.529670 3.204091 11 12 13 14 15 11 C 0.000000 12 H 2.138373 0.000000 13 H 1.101469 2.496815 0.000000 14 C 2.425519 2.185645 3.438880 0.000000 15 C 2.818132 3.392936 3.919541 1.342288 0.000000 16 H 3.392936 2.462403 4.312490 1.100376 2.138373 17 H 3.919541 4.312490 5.020902 2.134080 1.101469 18 C 2.546544 3.995652 3.527414 2.487359 1.481997 19 H 3.296152 4.762633 4.197978 3.214282 2.121959 20 H 3.293284 4.749281 4.194047 3.204091 2.119512 21 C 1.481997 3.495427 2.191336 2.896704 2.546544 22 H 2.121959 4.138094 2.507664 3.687961 3.296152 23 H 2.119512 4.123622 2.504109 3.678488 3.293284 16 17 18 19 20 16 H 0.000000 17 H 2.496815 0.000000 18 C 3.495427 2.191336 0.000000 19 H 4.138094 2.507664 1.125660 0.000000 20 H 4.123622 2.504109 1.125602 1.801476 0.000000 21 C 3.995652 3.527414 1.521777 2.168527 2.167436 22 H 4.762633 4.197978 2.168527 2.257491 2.886999 23 H 4.749281 4.194047 2.167436 2.886999 2.254469 21 22 23 21 C 0.000000 22 H 1.125660 0.000000 23 H 1.125602 1.801476 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003752 -2.439671 1.136961 2 8 0 -0.000095 -3.273250 0.000000 3 6 0 -0.003752 -2.439671 -1.136961 4 6 0 -0.009736 -1.016465 -0.674561 5 6 0 -0.009736 -1.016465 0.674561 6 1 0 -0.015101 -0.175994 -1.372404 7 1 0 -0.015101 -0.175994 1.372404 8 8 0 -0.000743 -2.988646 -2.222890 9 8 0 -0.000743 -2.988646 2.222890 10 6 0 -1.274618 2.651377 -0.724133 11 6 0 -0.120450 2.629022 -1.409066 12 1 0 -2.250952 2.673308 -1.231202 13 1 0 -0.107149 2.631921 -2.510451 14 6 0 -1.274618 2.651377 0.724133 15 6 0 -0.120450 2.629022 1.409066 16 1 0 -2.250952 2.673308 1.231202 17 1 0 -0.107149 2.631921 2.510451 18 6 0 1.212229 2.616792 0.760889 19 1 0 1.772770 1.712587 1.128746 20 1 0 1.784720 3.514023 1.127234 21 6 0 1.212229 2.616792 -0.760889 22 1 0 1.772770 1.712587 -1.128746 23 1 0 1.784720 3.514023 -1.127234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2750352 0.3954045 0.3416046 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8777391585 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= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt_IRC_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=5.73D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.947291010400E-01 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000622 0.000001360 -0.000009285 2 8 -0.000000494 0.000001092 0.000000000 3 6 -0.000000622 0.000001360 0.000009285 4 6 0.000000399 -0.000000208 0.000000650 5 6 0.000000399 -0.000000208 -0.000000650 6 1 0.000000105 -0.000000245 0.000001288 7 1 0.000000105 -0.000000245 -0.000001288 8 8 0.000000479 -0.000000967 -0.000003992 9 8 0.000000479 -0.000000967 0.000003992 10 6 -0.000003417 -0.000000623 0.000001291 11 6 0.000002077 0.000000290 0.000000910 12 1 0.000001185 0.000000173 -0.000000068 13 1 -0.000001397 -0.000000742 -0.000000948 14 6 -0.000003417 -0.000000623 -0.000001291 15 6 0.000002077 0.000000290 -0.000000910 16 1 0.000001185 0.000000173 0.000000068 17 1 -0.000001397 -0.000000742 0.000000948 18 6 -0.000000638 -0.000000188 0.000003847 19 1 0.000000981 -0.000000500 0.000000592 20 1 0.000001095 0.000001105 -0.000000331 21 6 -0.000000638 -0.000000188 -0.000003847 22 1 0.000000981 -0.000000500 -0.000000592 23 1 0.000001095 0.000001105 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009285 RMS 0.000002097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004048 RMS 0.000001086 Search for a local minimum. Step number 53 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 44 46 47 48 49 50 51 52 53 DE= -7.30D-09 DEPred=-6.65D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.78D-03 DXMaxT set to 4.23D-01 ITU= 0 0 0 1 1 1 0 0 -1 1 1 0 1 1 1 -1 -1 1 -1 1 ITU= -1 1 1 1 0 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00021 0.00082 0.00539 0.00566 0.00811 Eigenvalues --- 0.00991 0.01026 0.01121 0.01349 0.01427 Eigenvalues --- 0.01611 0.01612 0.01907 0.02091 0.02108 Eigenvalues --- 0.02391 0.02505 0.02686 0.03825 0.04135 Eigenvalues --- 0.04511 0.04616 0.05026 0.06127 0.06693 Eigenvalues --- 0.07718 0.08469 0.10483 0.14737 0.15984 Eigenvalues --- 0.15999 0.16000 0.16066 0.18102 0.19365 Eigenvalues --- 0.21999 0.22612 0.23802 0.25000 0.27121 Eigenvalues --- 0.30164 0.30610 0.30950 0.31216 0.32887 Eigenvalues --- 0.33150 0.33278 0.33491 0.33550 0.33661 Eigenvalues --- 0.34045 0.34672 0.35115 0.36252 0.40463 Eigenvalues --- 0.42922 0.44479 0.47894 0.53572 0.74870 Eigenvalues --- 0.76554 0.96567 1.10401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.31067935D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.07402 -0.01987 -0.07213 0.00469 0.01330 Iteration 1 RMS(Cart)= 0.00026706 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000049 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66414 0.00000 0.00000 0.00000 -0.00001 2.66414 R2 2.82788 0.00000 0.00000 0.00000 0.00000 2.82788 R3 2.29944 0.00000 0.00000 0.00000 0.00000 2.29944 R4 2.66414 0.00000 0.00000 0.00000 -0.00001 2.66414 R5 2.82788 0.00000 0.00000 0.00000 0.00000 2.82788 R6 2.29944 0.00000 0.00000 0.00000 0.00000 2.29944 R7 2.54947 0.00000 -0.00001 0.00000 0.00000 2.54947 R8 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R9 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R10 4.93598 0.00000 -0.00062 -0.00077 -0.00139 4.93460 R11 4.93598 0.00000 -0.00062 -0.00077 -0.00139 4.93460 R12 2.53656 0.00000 0.00000 0.00000 0.00000 2.53656 R13 2.07941 0.00000 0.00000 0.00000 0.00000 2.07940 R14 2.73683 0.00000 0.00000 -0.00001 0.00000 2.73682 R15 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 R16 2.80057 0.00000 0.00000 0.00000 0.00000 2.80057 R17 2.53656 0.00000 0.00000 0.00000 0.00000 2.53656 R18 2.07941 0.00000 0.00000 0.00000 0.00000 2.07940 R19 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 R20 2.80057 0.00000 0.00000 0.00000 0.00000 2.80057 R21 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 R22 2.12708 0.00000 0.00000 0.00000 0.00000 2.12708 R23 2.87574 0.00000 0.00000 0.00001 0.00002 2.87576 R24 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 R25 2.12708 0.00000 0.00000 0.00000 0.00000 2.12708 A1 1.88930 0.00000 0.00000 0.00001 0.00001 1.88931 A2 2.04088 0.00000 0.00001 0.00000 0.00001 2.04089 A3 2.35301 0.00000 -0.00001 0.00000 -0.00001 2.35299 A4 1.87631 0.00000 0.00000 0.00000 -0.00001 1.87630 A5 1.88930 0.00000 0.00000 0.00001 0.00001 1.88931 A6 2.04088 0.00000 0.00001 0.00000 0.00001 2.04089 A7 2.35301 0.00000 -0.00001 0.00000 -0.00001 2.35299 A8 1.88494 0.00000 0.00000 0.00000 0.00000 1.88493 A9 2.13452 0.00000 0.00002 0.00000 0.00001 2.13453 A10 2.26373 0.00000 -0.00002 0.00001 -0.00001 2.26373 A11 1.88494 0.00000 0.00000 0.00000 0.00000 1.88493 A12 2.13452 0.00000 0.00002 0.00000 0.00001 2.13453 A13 2.26373 0.00000 -0.00002 0.00001 -0.00001 2.26373 A14 2.08670 0.00000 0.00012 -0.00011 0.00002 2.08672 A15 2.08670 0.00000 0.00012 -0.00011 0.00002 2.08672 A16 2.12717 0.00000 0.00000 0.00000 -0.00001 2.12717 A17 2.10630 0.00000 -0.00001 0.00000 0.00000 2.10629 A18 2.04971 0.00000 0.00001 0.00000 0.00001 2.04972 A19 2.11832 0.00000 -0.00001 -0.00001 -0.00002 2.11830 A20 2.15337 0.00000 0.00001 0.00000 0.00001 2.15338 A21 2.01141 0.00000 0.00000 0.00001 0.00001 2.01142 A22 2.10630 0.00000 -0.00001 0.00000 0.00000 2.10629 A23 2.04971 0.00000 0.00001 0.00000 0.00001 2.04972 A24 2.12717 0.00000 0.00000 0.00000 -0.00001 2.12717 A25 2.11832 0.00000 -0.00001 -0.00001 -0.00002 2.11830 A26 2.15337 0.00000 0.00001 0.00000 0.00001 2.15338 A27 2.01141 0.00000 0.00000 0.00001 0.00001 2.01142 A28 1.88756 0.00000 0.00000 0.00001 0.00001 1.88757 A29 1.88435 0.00000 0.00000 0.00001 0.00001 1.88436 A30 2.02347 0.00000 0.00000 0.00000 -0.00001 2.02346 A31 1.85528 0.00000 0.00000 0.00000 0.00000 1.85528 A32 1.90370 0.00000 0.00000 0.00000 -0.00001 1.90370 A33 1.90230 0.00000 0.00000 -0.00001 0.00000 1.90230 A34 1.84463 0.00000 0.00018 0.00009 0.00027 1.84491 A35 2.02347 0.00000 0.00000 0.00000 -0.00001 2.02346 A36 1.88756 0.00000 0.00000 0.00001 0.00001 1.88757 A37 1.88435 0.00000 0.00000 0.00001 0.00001 1.88436 A38 1.90370 0.00000 0.00000 0.00000 -0.00001 1.90370 A39 1.90230 0.00000 0.00000 -0.00001 0.00000 1.90230 A40 1.85528 0.00000 0.00000 0.00000 0.00000 1.85528 A41 1.84463 0.00000 0.00018 0.00009 0.00027 1.84491 D1 -0.00018 0.00000 0.00000 0.00001 0.00000 -0.00018 D2 -3.14104 0.00000 0.00000 0.00001 0.00000 -3.14103 D3 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D4 3.13972 0.00000 -0.00001 0.00001 0.00000 3.13972 D5 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D6 -0.00280 0.00000 -0.00001 0.00001 0.00000 -0.00280 D7 0.00018 0.00000 0.00000 -0.00001 0.00000 0.00018 D8 3.14104 0.00000 0.00000 -0.00001 0.00000 3.14103 D9 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D10 -3.13972 0.00000 0.00001 -0.00001 0.00000 -3.13972 D11 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D12 0.00280 0.00000 0.00001 -0.00001 0.00000 0.00280 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13941 0.00000 0.00001 -0.00001 0.00000 -3.13941 D15 3.13941 0.00000 -0.00001 0.00001 0.00000 3.13941 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.22966 0.00000 -0.00019 0.00013 -0.00006 -2.22972 D18 0.91439 0.00000 -0.00018 0.00012 -0.00006 0.91433 D19 2.22966 0.00000 0.00019 -0.00013 0.00006 2.22972 D20 -0.91439 0.00000 0.00018 -0.00012 0.00006 -0.91433 D21 -1.90954 0.00000 0.00009 -0.00007 0.00002 -1.90952 D22 1.90954 0.00000 -0.00009 0.00007 -0.00002 1.90952 D23 0.00012 0.00000 0.00001 -0.00001 0.00000 0.00012 D24 3.12739 0.00000 0.00001 0.00000 0.00001 3.12739 D25 -3.13824 0.00000 0.00001 -0.00002 -0.00001 -3.13825 D26 -0.01097 0.00000 0.00002 -0.00002 -0.00001 -0.01098 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13850 0.00000 0.00000 0.00002 0.00001 3.13851 D29 -3.13850 0.00000 0.00000 -0.00002 -0.00001 -3.13851 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.01049 0.00000 -0.00001 0.00002 0.00001 0.01050 D32 2.15392 0.00000 -0.00003 0.00002 0.00000 2.15392 D33 -2.12856 0.00000 -0.00002 0.00003 0.00001 -2.12855 D34 3.13856 0.00000 -0.00001 0.00002 0.00001 3.13857 D35 -1.00120 0.00000 -0.00002 0.00003 0.00000 -1.00119 D36 0.99951 0.00000 -0.00002 0.00003 0.00001 0.99952 D37 3.13824 0.00000 -0.00001 0.00002 0.00001 3.13825 D38 0.01097 0.00000 -0.00002 0.00002 0.00001 0.01098 D39 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00012 D40 -3.12739 0.00000 -0.00001 0.00000 -0.00001 -3.12739 D41 -2.15392 0.00000 0.00003 -0.00002 0.00000 -2.15392 D42 2.12856 0.00000 0.00002 -0.00003 -0.00001 2.12855 D43 -0.01049 0.00000 0.00001 -0.00002 -0.00001 -0.01050 D44 1.00120 0.00000 0.00002 -0.00003 0.00000 1.00119 D45 -0.99951 0.00000 0.00002 -0.00003 -0.00001 -0.99952 D46 -3.13856 0.00000 0.00001 -0.00002 -0.00001 -3.13857 D47 0.63854 0.00000 0.00004 0.00002 0.00006 0.63860 D48 2.65831 0.00000 0.00005 0.00003 0.00007 2.65838 D49 -1.57619 0.00000 0.00005 0.00001 0.00007 -1.57613 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.13492 0.00000 0.00001 -0.00001 0.00000 -2.13491 D52 2.12956 0.00000 0.00001 0.00000 0.00001 2.12956 D53 2.13492 0.00000 -0.00001 0.00001 0.00000 2.13491 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01871 0.00000 -0.00001 0.00001 0.00000 -2.01871 D56 -2.12956 0.00000 -0.00001 0.00000 -0.00001 -2.12956 D57 2.01871 0.00000 0.00001 -0.00001 0.00000 2.01871 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.63854 0.00000 -0.00004 -0.00002 -0.00006 -0.63860 D60 1.57619 0.00000 -0.00005 -0.00001 -0.00007 1.57613 D61 -2.65831 0.00000 -0.00005 -0.00003 -0.00007 -2.65838 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-9.336717D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4098 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4965 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2168 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4098 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4965 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2168 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3491 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0924 -DE/DX = 0.0 ! ! R10 R(6,22) 2.612 -DE/DX = 0.0 ! ! R11 R(7,19) 2.612 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3423 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1004 -DE/DX = 0.0 ! ! R14 R(10,14) 1.4483 -DE/DX = 0.0 ! ! R15 R(11,13) 1.1015 -DE/DX = 0.0 ! ! R16 R(11,21) 1.482 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3423 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1004 -DE/DX = 0.0 ! ! R19 R(15,17) 1.1015 -DE/DX = 0.0 ! ! R20 R(15,18) 1.482 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1257 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1256 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5218 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1257 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1256 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.249 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.9337 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.8173 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.5044 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.249 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.9337 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.8173 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.9988 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.2988 -DE/DX = 0.0 ! ! A10 A(5,4,6) 129.7023 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.9988 -DE/DX = 0.0 ! ! A12 A(1,5,7) 122.2988 -DE/DX = 0.0 ! ! A13 A(4,5,7) 129.7023 -DE/DX = 0.0 ! ! A14 A(4,6,22) 119.5593 -DE/DX = 0.0 ! ! A15 A(5,7,19) 119.5593 -DE/DX = 0.0 ! ! A16 A(11,10,12) 121.8781 -DE/DX = 0.0 ! ! A17 A(11,10,14) 120.682 -DE/DX = 0.0 ! ! A18 A(12,10,14) 117.4396 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.3707 -DE/DX = 0.0 ! ! A20 A(10,11,21) 123.3792 -DE/DX = 0.0 ! ! A21 A(13,11,21) 115.2454 -DE/DX = 0.0 ! ! A22 A(10,14,15) 120.682 -DE/DX = 0.0 ! ! A23 A(10,14,16) 117.4396 -DE/DX = 0.0 ! ! A24 A(15,14,16) 121.8781 -DE/DX = 0.0 ! ! A25 A(14,15,17) 121.3707 -DE/DX = 0.0 ! ! A26 A(14,15,18) 123.3792 -DE/DX = 0.0 ! ! A27 A(17,15,18) 115.2454 -DE/DX = 0.0 ! ! A28 A(15,18,19) 108.1493 -DE/DX = 0.0 ! ! A29 A(15,18,20) 107.9651 -DE/DX = 0.0 ! ! A30 A(15,18,21) 115.936 -DE/DX = 0.0 ! ! A31 A(19,18,20) 106.2998 -DE/DX = 0.0 ! ! A32 A(19,18,21) 109.0742 -DE/DX = 0.0 ! ! A33 A(20,18,21) 108.9938 -DE/DX = 0.0 ! ! A34 A(7,19,18) 105.6897 -DE/DX = 0.0 ! ! A35 A(11,21,18) 115.936 -DE/DX = 0.0 ! ! A36 A(11,21,22) 108.1493 -DE/DX = 0.0 ! ! A37 A(11,21,23) 107.9651 -DE/DX = 0.0 ! ! A38 A(18,21,22) 109.0742 -DE/DX = 0.0 ! ! A39 A(18,21,23) 108.9938 -DE/DX = 0.0 ! ! A40 A(22,21,23) 106.2998 -DE/DX = 0.0 ! ! A41 A(6,22,21) 105.6897 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0105 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -179.9682 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.0065 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 179.8929 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) 179.9534 -DE/DX = 0.0 ! ! D6 D(9,1,5,7) -0.1602 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0105 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 179.9682 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.0065 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) -179.8929 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -179.9534 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) 0.1602 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) -179.8752 -DE/DX = 0.0 ! ! D15 D(6,4,5,1) 179.8752 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,6,22) -127.7499 -DE/DX = 0.0 ! ! D18 D(5,4,6,22) 52.3906 -DE/DX = 0.0 ! ! D19 D(1,5,7,19) 127.7499 -DE/DX = 0.0 ! ! D20 D(4,5,7,19) -52.3906 -DE/DX = 0.0 ! ! D21 D(4,6,22,21) -109.4086 -DE/DX = 0.0 ! ! D22 D(5,7,19,18) 109.4086 -DE/DX = 0.0 ! ! D23 D(12,10,11,13) 0.0071 -DE/DX = 0.0 ! ! D24 D(12,10,11,21) 179.1861 -DE/DX = 0.0 ! ! D25 D(14,10,11,13) -179.8077 -DE/DX = 0.0 ! ! D26 D(14,10,11,21) -0.6288 -DE/DX = 0.0 ! ! D27 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D28 D(11,10,14,16) 179.8228 -DE/DX = 0.0 ! ! D29 D(12,10,14,15) -179.8228 -DE/DX = 0.0 ! ! D30 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D31 D(10,11,21,18) 0.6013 -DE/DX = 0.0 ! ! D32 D(10,11,21,22) 123.4107 -DE/DX = 0.0 ! ! D33 D(10,11,21,23) -121.9575 -DE/DX = 0.0 ! ! D34 D(13,11,21,18) 179.8263 -DE/DX = 0.0 ! ! D35 D(13,11,21,22) -57.3644 -DE/DX = 0.0 ! ! D36 D(13,11,21,23) 57.2674 -DE/DX = 0.0 ! ! D37 D(10,14,15,17) 179.8077 -DE/DX = 0.0 ! ! D38 D(10,14,15,18) 0.6288 -DE/DX = 0.0 ! ! D39 D(16,14,15,17) -0.0071 -DE/DX = 0.0 ! ! D40 D(16,14,15,18) -179.1861 -DE/DX = 0.0 ! ! D41 D(14,15,18,19) -123.4107 -DE/DX = 0.0 ! ! D42 D(14,15,18,20) 121.9575 -DE/DX = 0.0 ! ! D43 D(14,15,18,21) -0.6013 -DE/DX = 0.0 ! ! D44 D(17,15,18,19) 57.3644 -DE/DX = 0.0 ! ! D45 D(17,15,18,20) -57.2674 -DE/DX = 0.0 ! ! D46 D(17,15,18,21) -179.8263 -DE/DX = 0.0 ! ! D47 D(15,18,19,7) 36.5859 -DE/DX = 0.0 ! ! D48 D(20,18,19,7) 152.3097 -DE/DX = 0.0 ! ! D49 D(21,18,19,7) -90.3092 -DE/DX = 0.0 ! ! D50 D(15,18,21,11) 0.0 -DE/DX = 0.0 ! ! D51 D(15,18,21,22) -122.3217 -DE/DX = 0.0 ! ! D52 D(15,18,21,23) 122.0147 -DE/DX = 0.0 ! ! D53 D(19,18,21,11) 122.3217 -DE/DX = 0.0 ! ! D54 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D55 D(19,18,21,23) -115.6636 -DE/DX = 0.0 ! ! D56 D(20,18,21,11) -122.0147 -DE/DX = 0.0 ! ! D57 D(20,18,21,22) 115.6636 -DE/DX = 0.0 ! ! D58 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! ! D59 D(11,21,22,6) -36.5859 -DE/DX = 0.0 ! ! D60 D(18,21,22,6) 90.3092 -DE/DX = 0.0 ! ! D61 D(23,21,22,6) -152.3097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101524 -0.627139 0.000320 2 8 0 0.210921 -1.399955 -1.136641 3 6 0 -0.101524 -0.627139 -2.273602 4 6 0 -0.634735 0.692421 -1.811202 5 6 0 -0.634735 0.692421 -0.462080 6 1 0 -0.951321 1.471005 -2.509045 7 1 0 -0.951321 1.471005 0.235763 8 8 0 0.104803 -1.135874 -3.359531 9 8 0 0.104803 -1.135874 1.086249 10 6 0 -3.169321 3.629913 -1.860774 11 6 0 -2.089119 4.037058 -2.545707 12 1 0 -4.084206 3.288307 -2.367843 13 1 0 -2.077841 4.044682 -3.647092 14 6 0 -3.169321 3.629913 -0.412508 15 6 0 -2.089119 4.037058 0.272425 16 1 0 -4.084206 3.288307 0.094561 17 1 0 -2.077841 4.044682 1.373810 18 6 0 -0.846882 4.519789 -0.375752 19 1 0 0.008944 3.887845 -0.007895 20 1 0 -0.647839 5.565329 -0.009407 21 6 0 -0.846882 4.519789 -1.897530 22 1 0 0.008944 3.887845 -2.265387 23 1 0 -0.647839 5.565329 -2.263875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409804 0.000000 3 C 2.273922 1.409804 0.000000 4 C 2.303728 2.355463 1.496451 0.000000 5 C 1.496451 2.355463 2.303728 1.349123 0.000000 6 H 3.379538 3.387730 2.275916 1.092431 2.212801 7 H 2.275916 3.387730 3.379538 2.212801 1.092431 8 O 3.404406 2.241036 1.216809 2.507370 3.504969 9 O 1.216809 2.241036 3.404406 3.504969 2.507370 10 C 5.567544 6.103277 5.263487 3.880135 4.124237 11 C 5.673404 6.069330 5.077333 3.720393 4.200397 12 H 6.066355 6.476401 5.585817 4.352852 4.719047 13 H 6.247828 6.417544 5.255303 4.085425 4.844018 14 C 5.263487 6.103277 5.567544 4.124237 3.880135 15 C 5.077333 6.069330 5.673404 4.200397 3.720393 16 H 5.585817 6.476401 6.066355 4.719047 4.352852 17 H 5.255303 6.417544 6.247828 4.844018 4.085425 18 C 5.214198 6.061458 5.536087 4.093198 3.834215 19 H 4.516342 5.410702 5.052792 3.725181 3.291100 20 H 6.216527 7.107975 6.616018 5.195370 4.893906 21 C 5.536087 6.061458 5.214198 3.834215 4.093198 22 H 5.052792 5.410702 4.516342 3.291100 3.725181 23 H 6.616018 7.107975 6.216527 4.893906 5.195370 6 7 8 9 10 6 H 0.000000 7 H 2.744809 0.000000 8 O 2.938459 4.564796 0.000000 9 O 4.564796 2.938459 4.445780 0.000000 10 C 3.162383 3.738433 5.973181 6.489805 0.000000 11 C 2.807233 3.951682 5.677573 6.690563 1.342288 12 H 3.624568 4.460529 6.172894 7.003708 1.100376 13 H 3.031173 4.792643 5.628924 7.348919 2.134080 14 C 3.738433 3.162383 6.489805 5.973181 1.448266 15 C 3.951682 2.807233 6.690563 5.677573 2.425519 16 H 4.460529 3.624568 7.003708 6.172894 2.185645 17 H 4.792643 3.031173 7.348919 5.628924 3.438880 18 C 3.722490 3.111261 6.464918 5.918588 2.896704 19 H 3.608182 2.612009 6.039901 5.142382 3.687961 20 H 4.806639 4.112870 7.529670 6.831768 3.678488 21 C 3.111261 3.722490 5.918588 6.464918 2.487359 22 H 2.612009 3.608182 5.142382 6.039901 3.214282 23 H 4.112870 4.806639 6.831768 7.529670 3.204091 11 12 13 14 15 11 C 0.000000 12 H 2.138373 0.000000 13 H 1.101469 2.496815 0.000000 14 C 2.425519 2.185645 3.438880 0.000000 15 C 2.818132 3.392936 3.919541 1.342288 0.000000 16 H 3.392936 2.462403 4.312490 1.100376 2.138373 17 H 3.919541 4.312490 5.020902 2.134080 1.101469 18 C 2.546544 3.995652 3.527414 2.487359 1.481997 19 H 3.296152 4.762633 4.197978 3.214282 2.121959 20 H 3.293284 4.749281 4.194047 3.204091 2.119512 21 C 1.481997 3.495427 2.191336 2.896704 2.546544 22 H 2.121959 4.138094 2.507664 3.687961 3.296152 23 H 2.119512 4.123622 2.504109 3.678488 3.293284 16 17 18 19 20 16 H 0.000000 17 H 2.496815 0.000000 18 C 3.495427 2.191336 0.000000 19 H 4.138094 2.507664 1.125660 0.000000 20 H 4.123622 2.504109 1.125602 1.801476 0.000000 21 C 3.995652 3.527414 1.521777 2.168527 2.167436 22 H 4.762633 4.197978 2.168527 2.257491 2.886999 23 H 4.749281 4.194047 2.167436 2.886999 2.254469 21 22 23 21 C 0.000000 22 H 1.125660 0.000000 23 H 1.125602 1.801476 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003752 -2.439671 1.136961 2 8 0 -0.000095 -3.273250 0.000000 3 6 0 -0.003752 -2.439671 -1.136961 4 6 0 -0.009736 -1.016465 -0.674561 5 6 0 -0.009736 -1.016465 0.674561 6 1 0 -0.015101 -0.175994 -1.372404 7 1 0 -0.015101 -0.175994 1.372404 8 8 0 -0.000743 -2.988646 -2.222890 9 8 0 -0.000743 -2.988646 2.222890 10 6 0 -1.274618 2.651377 -0.724133 11 6 0 -0.120450 2.629022 -1.409066 12 1 0 -2.250952 2.673308 -1.231202 13 1 0 -0.107149 2.631921 -2.510451 14 6 0 -1.274618 2.651377 0.724133 15 6 0 -0.120450 2.629022 1.409066 16 1 0 -2.250952 2.673308 1.231202 17 1 0 -0.107149 2.631921 2.510451 18 6 0 1.212229 2.616792 0.760889 19 1 0 1.772770 1.712587 1.128746 20 1 0 1.784720 3.514023 1.127234 21 6 0 1.212229 2.616792 -0.760889 22 1 0 1.772770 1.712587 -1.128746 23 1 0 1.784720 3.514023 -1.127234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2750352 0.3954045 0.3416046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55726 -1.46060 -1.43713 -1.39064 -1.27594 Alpha occ. eigenvalues -- -1.17762 -1.17687 -0.98640 -0.89685 -0.84914 Alpha occ. eigenvalues -- -0.84587 -0.83706 -0.69057 -0.65550 -0.65215 Alpha occ. eigenvalues -- -0.64980 -0.62491 -0.60881 -0.59524 -0.56895 Alpha occ. eigenvalues -- -0.56510 -0.56476 -0.56078 -0.53069 -0.50787 Alpha occ. eigenvalues -- -0.47535 -0.47330 -0.44839 -0.44792 -0.43972 Alpha occ. eigenvalues -- -0.43949 -0.43666 -0.43566 -0.33954 Alpha virt. eigenvalues -- -0.05490 -0.00236 0.03858 0.03902 0.04841 Alpha virt. eigenvalues -- 0.06381 0.06780 0.08645 0.12326 0.12441 Alpha virt. eigenvalues -- 0.12588 0.12794 0.13224 0.13877 0.14045 Alpha virt. eigenvalues -- 0.14482 0.14537 0.15596 0.15978 0.16359 Alpha virt. eigenvalues -- 0.17326 0.17570 0.18048 0.19602 0.19655 Alpha virt. eigenvalues -- 0.20772 0.21132 0.21396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687845 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.254812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687845 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153286 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153286 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.804790 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.804790 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.227559 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.227559 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140713 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.163845 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867269 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.872998 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140713 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.163845 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867269 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872998 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132304 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.917374 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.904611 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.132304 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.917374 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.904611 Mulliken charges: 1 1 C 0.312155 2 O -0.254812 3 C 0.312155 4 C -0.153286 5 C -0.153286 6 H 0.195210 7 H 0.195210 8 O -0.227559 9 O -0.227559 10 C -0.140713 11 C -0.163845 12 H 0.132731 13 H 0.127002 14 C -0.140713 15 C -0.163845 16 H 0.132731 17 H 0.127002 18 C -0.132304 19 H 0.082626 20 H 0.095389 21 C -0.132304 22 H 0.082626 23 H 0.095389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312155 2 O -0.254812 3 C 0.312155 4 C 0.041923 5 C 0.041923 8 O -0.227559 9 O -0.227559 10 C -0.007982 11 C -0.036843 14 C -0.007982 15 C -0.036843 18 C 0.045711 21 C 0.045711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3779 Y= 4.9166 Z= 0.0000 Tot= 4.9312 N-N= 4.228777391585D+02 E-N=-7.485242418269D+02 KE=-4.621556263298D+01 Symmetry A' KE=-2.796510662603D+01 Symmetry A" KE=-1.825045600694D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RAM1|ZDO|C10H10O3|JOH13|16-Dec-201 5|0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card R equired||0,1|C,-0.1015240867,-0.6271386709,0.0003198269|O,0.2109210624 ,-1.3999553624,-1.136641|C,-0.1015240867,-0.6271386709,-2.2736018269|C ,-0.6347345452,0.6924213935,-1.811202256|C,-0.6347345452,0.6924213935, -0.462079744|H,-0.9513208761,1.4710051057,-2.5090453793|H,-0.951320876 1,1.4710051057,0.2357633793|O,0.1048030886,-1.1358739836,-3.3595312173 |O,0.1048030886,-1.1358739836,1.0862492173|C,-3.1693214659,3.629913198 ,-1.8607740408|C,-2.0891189837,4.0370581958,-2.5457069439|H,-4.0842060 894,3.2883065188,-2.3678425397|H,-2.0778409111,4.0446820613,-3.6470921 397|C,-3.1693214659,3.629913198,-0.4125079592|C,-2.0891189837,4.037058 1958,0.2724249439|H,-4.0842060894,3.2883065188,0.0945605397|H,-2.07784 09111,4.0446820613,1.3738101397|C,-0.8468823332,4.5197894414,-0.375752 2995|H,0.0089435923,3.8878450723,-0.0078952578|H,-0.6478386688,5.56532 8832,-0.009406552|C,-0.8468823332,4.5197894414,-1.8975297005|H,0.00894 35923,3.8878450723,-2.2653867422|H,-0.6478386688,5.565328832,-2.263875 448||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.0947291|RMSD=7.947e-009 |RMSF=2.097e-006|Dipole=-0.5790684,1.8516299,0.|PG=CS [SG(O1),X(C10H10 O2)]||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 2 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 11:08:31 2015.