Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4304. 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 09-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- PSRWEXOPRODUCTB3LYP ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.32447 -1.00504 0.24177 C -0.93805 -1.2593 -0.38707 C -1.24714 1.12934 0.44144 C -2.31158 0.14719 0.96891 H -3.1723 -1.64917 0.13601 H -2.97036 0.35502 1.78604 C -0.73944 -0.33885 -1.56099 H 0.31613 -0.30943 -1.73361 H -1.23262 -0.62902 -2.46514 C -1.30832 1.02134 -1.10485 H -0.76901 1.79097 -1.61644 H -2.35027 1.0979 -1.33588 H -1.44327 2.13892 0.73669 H -0.81179 -2.28617 -0.66002 C 0.12303 0.63312 0.93945 H 0.29483 0.89013 1.96382 C 0.10255 -0.86675 0.67814 H -0.14752 -1.42805 1.5541 C 1.53275 -1.07456 0.13598 C 1.3078 1.16194 0.12299 O 1.95295 0.10623 -0.62078 O 1.72078 2.35002 0.1614 O 2.22341 -2.11326 0.30228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5435 estimate D2E/DX2 ! ! R2 R(1,4) 1.3625 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.5049 estimate D2E/DX2 ! ! R5 R(2,14) 1.07 estimate D2E/DX2 ! ! R6 R(2,17) 1.54 estimate D2E/DX2 ! ! R7 R(3,4) 1.5414 estimate D2E/DX2 ! ! R8 R(3,10) 1.5513 estimate D2E/DX2 ! ! R9 R(3,13) 1.07 estimate D2E/DX2 ! ! R10 R(3,15) 1.54 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.07 estimate D2E/DX2 ! ! R13 R(7,9) 1.07 estimate D2E/DX2 ! ! R14 R(7,10) 1.5433 estimate D2E/DX2 ! ! R15 R(10,11) 1.07 estimate D2E/DX2 ! ! R16 R(10,12) 1.07 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.5226 estimate D2E/DX2 ! ! R19 R(15,20) 1.5329 estimate D2E/DX2 ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,19) 1.5436 estimate D2E/DX2 ! ! R22 R(19,21) 1.4641 estimate D2E/DX2 ! ! R23 R(19,23) 1.2584 estimate D2E/DX2 ! ! R24 R(20,21) 1.4436 estimate D2E/DX2 ! ! R25 R(20,22) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.3793 estimate D2E/DX2 ! ! A2 A(2,1,5) 124.9113 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.7025 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.6089 estimate D2E/DX2 ! ! A5 A(1,2,14) 111.5932 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.4494 estimate D2E/DX2 ! ! A7 A(7,2,14) 111.8643 estimate D2E/DX2 ! ! A8 A(7,2,17) 107.1264 estimate D2E/DX2 ! ! A9 A(14,2,17) 109.9589 estimate D2E/DX2 ! ! A10 A(4,3,10) 105.6353 estimate D2E/DX2 ! ! A11 A(4,3,13) 112.3458 estimate D2E/DX2 ! ! A12 A(4,3,15) 107.3639 estimate D2E/DX2 ! ! A13 A(10,3,13) 109.4823 estimate D2E/DX2 ! ! A14 A(10,3,15) 109.5725 estimate D2E/DX2 ! ! A15 A(13,3,15) 112.2023 estimate D2E/DX2 ! ! A16 A(1,4,3) 111.2688 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.4696 estimate D2E/DX2 ! ! A18 A(3,4,6) 124.2464 estimate D2E/DX2 ! ! A19 A(2,7,8) 105.8344 estimate D2E/DX2 ! ! A20 A(2,7,9) 115.6234 estimate D2E/DX2 ! ! A21 A(2,7,10) 105.0615 estimate D2E/DX2 ! ! A22 A(8,7,9) 109.0165 estimate D2E/DX2 ! ! A23 A(8,7,10) 112.7732 estimate D2E/DX2 ! ! A24 A(9,7,10) 108.5936 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.9643 estimate D2E/DX2 ! ! A26 A(3,10,11) 113.9933 estimate D2E/DX2 ! ! A27 A(3,10,12) 104.3969 estimate D2E/DX2 ! ! A28 A(7,10,11) 107.8684 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.9891 estimate D2E/DX2 ! ! A30 A(11,10,12) 109.641 estimate D2E/DX2 ! ! A31 A(3,15,16) 112.0275 estimate D2E/DX2 ! ! A32 A(3,15,17) 104.4744 estimate D2E/DX2 ! ! A33 A(3,15,20) 113.8442 estimate D2E/DX2 ! ! A34 A(16,15,17) 113.7701 estimate D2E/DX2 ! ! A35 A(16,15,20) 107.6341 estimate D2E/DX2 ! ! A36 A(17,15,20) 104.9991 estimate D2E/DX2 ! ! A37 A(2,17,15) 112.2649 estimate D2E/DX2 ! ! A38 A(2,17,18) 105.9391 estimate D2E/DX2 ! ! A39 A(2,17,19) 110.4152 estimate D2E/DX2 ! ! A40 A(15,17,18) 112.2961 estimate D2E/DX2 ! ! A41 A(15,17,19) 100.3955 estimate D2E/DX2 ! ! A42 A(18,17,19) 115.6879 estimate D2E/DX2 ! ! A43 A(17,19,21) 109.8099 estimate D2E/DX2 ! ! A44 A(17,19,23) 124.9767 estimate D2E/DX2 ! ! A45 A(21,19,23) 125.2037 estimate D2E/DX2 ! ! A46 A(15,20,21) 111.5637 estimate D2E/DX2 ! ! A47 A(15,20,22) 124.2687 estimate D2E/DX2 ! ! A48 A(21,20,22) 124.0218 estimate D2E/DX2 ! ! A49 A(19,21,20) 101.2581 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -75.6375 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 159.8783 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 39.9023 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 105.2819 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -19.2023 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -139.1783 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 26.6016 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -154.7685 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -154.3155 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 24.3144 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 160.7859 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -78.4393 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 41.2488 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -74.8876 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 45.8872 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 165.5753 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 45.6777 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 166.4524 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -73.8595 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -68.353 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 54.554 estimate D2E/DX2 ! ! D22 D(1,2,17,19) -179.4796 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 48.8495 estimate D2E/DX2 ! ! D24 D(7,2,17,18) 171.7565 estimate D2E/DX2 ! ! D25 D(7,2,17,19) -62.277 estimate D2E/DX2 ! ! D26 D(14,2,17,15) 170.6185 estimate D2E/DX2 ! ! D27 D(14,2,17,18) -66.4745 estimate D2E/DX2 ! ! D28 D(14,2,17,19) 59.4919 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 39.8497 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -138.7838 estimate D2E/DX2 ! ! D31 D(13,3,4,1) 159.157 estimate D2E/DX2 ! ! D32 D(13,3,4,6) -19.4766 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -77.022 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 104.3445 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -70.7837 estimate D2E/DX2 ! ! D36 D(4,3,10,11) 167.9504 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 48.34 estimate D2E/DX2 ! ! D38 D(13,3,10,7) 168.0322 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 46.7663 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -72.8441 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 44.5835 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -76.6824 estimate D2E/DX2 ! ! D43 D(15,3,10,12) 163.7072 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -78.5515 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 45.056 estimate D2E/DX2 ! ! D46 D(4,3,15,20) 159.0299 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 167.1888 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -69.2037 estimate D2E/DX2 ! ! D49 D(10,3,15,20) 44.7702 estimate D2E/DX2 ! ! D50 D(13,3,15,16) 45.3571 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 168.9646 estimate D2E/DX2 ! ! D52 D(13,3,15,20) -77.0615 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 25.6031 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 150.4695 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -89.402 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -89.1953 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 35.6712 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 155.7996 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 149.8688 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -85.2648 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 34.8636 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 20.8402 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -98.4083 estimate D2E/DX2 ! ! D64 D(3,15,17,19) 138.119 estimate D2E/DX2 ! ! D65 D(16,15,17,2) 143.3159 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 24.0674 estimate D2E/DX2 ! ! D67 D(16,15,17,19) -99.4052 estimate D2E/DX2 ! ! D68 D(20,15,17,2) -99.252 estimate D2E/DX2 ! ! D69 D(20,15,17,18) 141.4995 estimate D2E/DX2 ! ! D70 D(20,15,17,19) 18.0269 estimate D2E/DX2 ! ! D71 D(3,15,20,21) -111.9578 estimate D2E/DX2 ! ! D72 D(3,15,20,22) 72.2865 estimate D2E/DX2 ! ! D73 D(16,15,20,21) 123.2391 estimate D2E/DX2 ! ! D74 D(16,15,20,22) -52.5166 estimate D2E/DX2 ! ! D75 D(17,15,20,21) 1.7035 estimate D2E/DX2 ! ! D76 D(17,15,20,22) -174.0522 estimate D2E/DX2 ! ! D77 D(2,17,19,21) 85.0407 estimate D2E/DX2 ! ! D78 D(2,17,19,23) -93.8764 estimate D2E/DX2 ! ! D79 D(15,17,19,21) -33.5997 estimate D2E/DX2 ! ! D80 D(15,17,19,23) 147.4833 estimate D2E/DX2 ! ! D81 D(18,17,19,21) -154.682 estimate D2E/DX2 ! ! D82 D(18,17,19,23) 26.401 estimate D2E/DX2 ! ! D83 D(17,19,21,20) 34.5839 estimate D2E/DX2 ! ! D84 D(23,19,21,20) -146.5021 estimate D2E/DX2 ! ! D85 D(15,20,21,19) -21.7657 estimate D2E/DX2 ! ! D86 D(22,20,21,19) 154.0024 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324471 -1.005038 0.241765 2 6 0 -0.938046 -1.259301 -0.387066 3 6 0 -1.247141 1.129341 0.441438 4 6 0 -2.311579 0.147194 0.968908 5 1 0 -3.172296 -1.649173 0.136010 6 1 0 -2.970364 0.355017 1.786044 7 6 0 -0.739440 -0.338853 -1.560993 8 1 0 0.316134 -0.309428 -1.733615 9 1 0 -1.232622 -0.629021 -2.465135 10 6 0 -1.308318 1.021341 -1.104853 11 1 0 -0.769007 1.790968 -1.616439 12 1 0 -2.350272 1.097895 -1.335876 13 1 0 -1.443274 2.138924 0.736693 14 1 0 -0.811794 -2.286169 -0.660020 15 6 0 0.123026 0.633125 0.939446 16 1 0 0.294827 0.890132 1.963815 17 6 0 0.102554 -0.866752 0.678137 18 1 0 -0.147520 -1.428051 1.554098 19 6 0 1.532745 -1.074561 0.135978 20 6 0 1.307801 1.161941 0.122993 21 8 0 1.952949 0.106229 -0.620782 22 8 0 1.720782 2.350024 0.161404 23 8 0 2.223413 -2.113258 0.302280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543455 0.000000 3 C 2.399184 2.547071 0.000000 4 C 1.362549 2.388197 1.541385 0.000000 5 H 1.070000 2.327548 3.394061 2.159047 0.000000 6 H 2.156786 3.385077 2.318845 1.070000 2.603875 7 C 2.491197 1.504917 2.534381 3.017990 3.242768 8 H 3.370281 2.070850 3.040516 3.796973 4.178463 9 H 2.942929 2.191439 3.397089 3.682296 3.401323 10 C 2.636696 2.419432 1.551265 2.463971 3.485083 11 H 3.700005 3.293034 2.213869 3.430093 4.547685 12 H 2.629058 2.907060 2.092063 2.493463 3.223128 13 H 3.302417 3.614695 1.070000 2.185146 4.207138 14 H 2.177775 1.070000 3.615030 3.289987 2.571263 15 C 3.026645 2.542987 1.540000 2.482800 4.088219 16 H 3.663038 3.415652 2.180027 2.887066 4.670105 17 C 2.469817 1.540000 2.421176 2.634515 3.410385 18 H 2.576873 2.102742 2.997905 2.739890 3.348005 19 C 3.859293 2.532294 3.560654 4.118894 4.739999 20 C 4.231230 3.341617 2.574917 3.852946 5.289026 21 O 4.502801 3.205799 3.523584 4.551372 5.470128 22 O 5.256137 4.516350 3.221343 4.665239 6.319528 23 O 4.681353 3.346530 4.751690 5.110791 5.418182 6 7 8 9 10 6 H 0.000000 7 C 4.081805 0.000000 8 H 4.861127 1.070000 0.000000 9 H 4.696871 1.070000 1.742386 0.000000 10 C 3.400540 1.543313 2.192061 2.140045 0.000000 11 H 4.299397 2.130748 2.367050 2.606064 1.070000 12 H 3.268450 2.170185 3.041131 2.346616 1.070000 13 H 2.572054 3.451684 3.897738 4.237640 2.158355 14 H 4.197441 2.146864 2.516413 2.486298 3.374024 15 C 3.219182 2.817940 2.840942 3.875818 2.525593 16 H 3.313521 3.873549 3.887208 4.925092 3.464681 17 C 3.487550 2.449762 2.484507 3.423357 2.955421 18 H 3.346876 3.352687 3.503619 4.239119 3.796972 19 C 5.004438 2.929812 2.358166 3.822506 3.742206 20 C 4.660425 3.046208 2.568136 4.044713 2.893346 21 O 5.485774 2.886355 2.022456 3.753677 3.421639 22 O 5.350361 4.031055 3.554830 4.949345 3.541786 23 O 5.938793 3.924130 3.322105 4.669660 4.927358 11 12 13 14 15 11 H 0.000000 12 H 1.749132 0.000000 13 H 2.472435 2.490366 0.000000 14 H 4.188032 3.778305 4.683056 0.000000 15 C 2.944295 3.392684 2.182163 3.457522 0.000000 16 H 3.842065 4.234108 2.467044 4.265913 1.070000 17 C 3.617758 3.732619 3.380399 2.154400 1.522607 18 H 4.560771 4.425434 3.882066 2.465754 2.167818 19 C 4.071889 4.686549 4.420863 2.756533 2.355644 20 C 2.781085 3.938768 2.983209 4.122530 1.532950 21 O 3.352420 4.473529 4.184366 3.656352 2.461818 22 O 3.110035 4.514770 3.222851 5.346304 2.471016 23 O 5.280061 5.823543 5.631550 3.188793 3.515711 16 17 18 19 20 16 H 0.000000 17 C 2.185539 0.000000 18 H 2.395311 1.070000 0.000000 19 C 2.955241 1.543557 2.226951 0.000000 20 C 2.118637 2.424129 3.297586 2.247823 0.000000 21 O 3.169230 2.461269 3.390588 1.464077 1.443588 22 O 2.722741 3.637764 4.438919 3.429837 1.258400 23 O 3.937067 2.488592 2.767287 1.258400 3.405498 21 22 23 21 O 0.000000 22 O 2.387537 0.000000 23 O 2.418949 4.493703 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323496 -1.009961 -0.238789 2 6 0 0.936032 -1.260674 0.389175 3 6 0 1.250512 1.126249 -0.442253 4 6 0 2.313486 0.141319 -0.967483 5 1 0 3.169969 -1.655608 -0.131436 6 1 0 2.973384 0.346761 -1.784324 7 6 0 0.738208 -0.338268 1.561697 8 1 0 -0.317456 -0.306551 1.733362 9 1 0 1.230039 -0.628188 2.466655 10 6 0 1.310138 1.020201 1.104234 11 1 0 0.771889 1.791563 1.614320 12 1 0 2.352039 1.095029 1.336059 13 1 0 1.448874 2.135050 -0.738687 14 1 0 0.807538 -2.286926 0.663393 15 6 0 -0.120189 0.632043 -0.940788 16 1 0 -0.290600 0.888014 -1.965649 17 6 0 -0.102875 -0.867520 -0.677456 18 1 0 0.146861 -1.430479 -1.552447 19 6 0 -1.533939 -1.071809 -0.136263 20 6 0 -1.304636 1.164264 -0.126073 21 8 0 -1.952490 0.110811 0.618552 22 8 0 -1.715261 2.353100 -0.166432 23 8 0 -2.226491 -2.109377 -0.301776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838787 0.9036681 0.6870375 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.7109348118 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683747229 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0093 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.23322 -19.17607 -19.17005 -10.35225 -10.34969 Alpha occ. eigenvalues -- -10.23097 -10.22804 -10.21858 -10.21600 -10.20594 Alpha occ. eigenvalues -- -10.20466 -10.19051 -10.18589 -1.11372 -1.04519 Alpha occ. eigenvalues -- -1.01681 -0.90549 -0.80211 -0.78575 -0.76220 Alpha occ. eigenvalues -- -0.67799 -0.64028 -0.62749 -0.60526 -0.57692 Alpha occ. eigenvalues -- -0.54578 -0.52661 -0.51758 -0.48513 -0.46654 Alpha occ. eigenvalues -- -0.46195 -0.44594 -0.43993 -0.42832 -0.41350 Alpha occ. eigenvalues -- -0.41044 -0.40440 -0.39807 -0.38639 -0.37213 Alpha occ. eigenvalues -- -0.34332 -0.33678 -0.32557 -0.31752 -0.29551 Alpha occ. eigenvalues -- -0.28298 -0.25163 Alpha virt. eigenvalues -- -0.04749 -0.04287 -0.01855 0.07426 0.09697 Alpha virt. eigenvalues -- 0.10468 0.11791 0.12432 0.13847 0.14830 Alpha virt. eigenvalues -- 0.15175 0.15560 0.16199 0.17207 0.18943 Alpha virt. eigenvalues -- 0.19449 0.20853 0.21563 0.21936 0.23833 Alpha virt. eigenvalues -- 0.24470 0.26525 0.30464 0.30700 0.31962 Alpha virt. eigenvalues -- 0.34102 0.36327 0.40057 0.48076 0.49595 Alpha virt. eigenvalues -- 0.50060 0.53021 0.53231 0.55602 0.56310 Alpha virt. eigenvalues -- 0.57698 0.58193 0.58883 0.59400 0.61009 Alpha virt. eigenvalues -- 0.62479 0.62780 0.63880 0.64381 0.66286 Alpha virt. eigenvalues -- 0.68146 0.69613 0.71692 0.72633 0.74437 Alpha virt. eigenvalues -- 0.77247 0.80124 0.81439 0.81832 0.83441 Alpha virt. eigenvalues -- 0.84104 0.84299 0.85223 0.85997 0.86986 Alpha virt. eigenvalues -- 0.87934 0.88931 0.91059 0.94062 0.95655 Alpha virt. eigenvalues -- 0.96120 0.96326 0.97872 1.01442 1.02609 Alpha virt. eigenvalues -- 1.03169 1.06493 1.09273 1.10630 1.11412 Alpha virt. eigenvalues -- 1.13240 1.16988 1.21238 1.21475 1.22118 Alpha virt. eigenvalues -- 1.25900 1.29320 1.33103 1.41420 1.43922 Alpha virt. eigenvalues -- 1.45676 1.46890 1.51669 1.54536 1.56898 Alpha virt. eigenvalues -- 1.58390 1.58966 1.66666 1.67058 1.67149 Alpha virt. eigenvalues -- 1.69225 1.69531 1.71894 1.73349 1.74369 Alpha virt. eigenvalues -- 1.76671 1.78672 1.79299 1.81713 1.82276 Alpha virt. eigenvalues -- 1.84944 1.86449 1.88324 1.89548 1.90776 Alpha virt. eigenvalues -- 1.92300 1.93651 1.95631 1.96886 2.00750 Alpha virt. eigenvalues -- 2.03527 2.05492 2.07016 2.09110 2.10482 Alpha virt. eigenvalues -- 2.15849 2.16898 2.19854 2.22211 2.25192 Alpha virt. eigenvalues -- 2.28927 2.32024 2.33432 2.35056 2.38428 Alpha virt. eigenvalues -- 2.41016 2.41968 2.44683 2.49409 2.50383 Alpha virt. eigenvalues -- 2.53262 2.54340 2.58495 2.58839 2.63845 Alpha virt. eigenvalues -- 2.64942 2.66979 2.69296 2.70978 2.72529 Alpha virt. eigenvalues -- 2.74156 2.77248 2.80415 2.81446 2.85130 Alpha virt. eigenvalues -- 2.88907 2.91687 2.95616 3.02400 3.10808 Alpha virt. eigenvalues -- 3.96426 4.07821 4.17682 4.24588 4.26487 Alpha virt. eigenvalues -- 4.32540 4.37746 4.47339 4.48108 4.60038 Alpha virt. eigenvalues -- 4.67109 4.78301 4.98391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983112 0.383356 -0.057296 0.632616 0.367708 -0.046059 2 C 0.383356 4.979631 -0.008850 -0.052358 -0.041858 0.005939 3 C -0.057296 -0.008850 4.956348 0.386809 0.005767 -0.043068 4 C 0.632616 -0.052358 0.386809 5.011687 -0.045998 0.368013 5 H 0.367708 -0.041858 0.005767 -0.045998 0.570886 -0.004590 6 H -0.046059 0.005939 -0.043068 0.368013 -0.004590 0.572901 7 C -0.043521 0.346239 -0.041283 -0.025217 0.004546 -0.000227 8 H 0.005197 -0.048140 -0.003046 0.000507 -0.000200 0.000024 9 H -0.003172 -0.023236 0.004059 0.000435 0.000463 0.000020 10 C -0.039712 -0.050656 0.390163 -0.038646 -0.000515 0.003184 11 H 0.002367 0.004982 -0.026064 0.004546 0.000010 -0.000109 12 H 0.010226 -0.005198 -0.044704 -0.002781 -0.000582 0.000829 13 H 0.005749 0.000256 0.373364 -0.034651 -0.000146 -0.004662 14 H -0.034336 0.380081 -0.000114 0.005989 -0.004652 -0.000151 15 C -0.023173 -0.029023 0.319895 -0.047300 -0.000023 0.003783 16 H -0.000046 0.003415 -0.021809 -0.003544 0.000015 0.000720 17 C -0.030793 0.360888 -0.034633 -0.035623 0.002790 -0.000402 18 H -0.000748 -0.040419 0.000569 0.005608 0.000793 -0.000297 19 C 0.003538 -0.024320 0.002039 0.002363 -0.000070 -0.000001 20 C 0.000410 -0.004019 -0.029229 0.003887 0.000009 -0.000129 21 O -0.000111 -0.003681 0.001081 -0.000159 0.000001 0.000001 22 O -0.000009 0.000033 0.001880 0.000042 0.000000 0.000001 23 O -0.000051 -0.000427 -0.000066 -0.000011 0.000000 0.000000 7 8 9 10 11 12 1 C -0.043521 0.005197 -0.003172 -0.039712 0.002367 0.010226 2 C 0.346239 -0.048140 -0.023236 -0.050656 0.004982 -0.005198 3 C -0.041283 -0.003046 0.004059 0.390163 -0.026064 -0.044704 4 C -0.025217 0.000507 0.000435 -0.038646 0.004546 -0.002781 5 H 0.004546 -0.000200 0.000463 -0.000515 0.000010 -0.000582 6 H -0.000227 0.000024 0.000020 0.003184 -0.000109 0.000829 7 C 5.139227 0.376180 0.369584 0.365147 -0.037561 -0.027914 8 H 0.376180 0.546096 -0.027790 -0.031423 -0.005954 0.004484 9 H 0.369584 -0.027790 0.567288 -0.034050 0.001931 -0.008267 10 C 0.365147 -0.031423 -0.034050 5.102509 0.361576 0.370819 11 H -0.037561 -0.005954 0.001931 0.361576 0.561949 -0.028431 12 H -0.027914 0.004484 -0.008267 0.370819 -0.028431 0.567898 13 H 0.005464 -0.000179 -0.000143 -0.041833 -0.002746 -0.000609 14 H -0.038580 -0.000980 -0.005185 0.006850 -0.000177 -0.000183 15 C -0.025837 0.003981 0.000307 -0.034828 -0.005639 0.006470 16 H 0.000067 -0.000066 0.000014 0.004769 -0.000031 -0.000189 17 C -0.042501 -0.009961 0.005587 -0.033037 0.000677 0.000406 18 H 0.006954 0.000216 -0.000174 0.000307 -0.000010 0.000025 19 C -0.005317 -0.000620 0.000071 -0.000148 -0.000014 -0.000008 20 C 0.002596 -0.004776 -0.000272 -0.006454 0.007180 0.000183 21 O -0.013625 0.010459 0.000678 0.000622 -0.000368 -0.000029 22 O -0.000097 -0.000269 -0.000004 -0.001695 0.001184 0.000011 23 O -0.000164 -0.000395 -0.000013 -0.000006 0.000000 0.000000 13 14 15 16 17 18 1 C 0.005749 -0.034336 -0.023173 -0.000046 -0.030793 -0.000748 2 C 0.000256 0.380081 -0.029023 0.003415 0.360888 -0.040419 3 C 0.373364 -0.000114 0.319895 -0.021809 -0.034633 0.000569 4 C -0.034651 0.005989 -0.047300 -0.003544 -0.035623 0.005608 5 H -0.000146 -0.004652 -0.000023 0.000015 0.002790 0.000793 6 H -0.004662 -0.000151 0.003783 0.000720 -0.000402 -0.000297 7 C 0.005464 -0.038580 -0.025837 0.000067 -0.042501 0.006954 8 H -0.000179 -0.000980 0.003981 -0.000066 -0.009961 0.000216 9 H -0.000143 -0.005185 0.000307 0.000014 0.005587 -0.000174 10 C -0.041833 0.006850 -0.034828 0.004769 -0.033037 0.000307 11 H -0.002746 -0.000177 -0.005639 -0.000031 0.000677 -0.000010 12 H -0.000609 -0.000183 0.006470 -0.000189 0.000406 0.000025 13 H 0.579104 0.000000 -0.034992 -0.004779 0.006980 -0.000242 14 H 0.000000 0.581062 0.006086 -0.000115 -0.050462 -0.003038 15 C -0.034992 0.006086 5.383031 0.368512 0.238717 -0.030104 16 H -0.004779 -0.000115 0.368512 0.526576 -0.035752 -0.005478 17 C 0.006980 -0.050462 0.238717 -0.035752 5.376262 0.359999 18 H -0.000242 -0.003038 -0.030104 -0.005478 0.359999 0.537992 19 C -0.000068 -0.000966 -0.050908 0.003023 0.273012 -0.020236 20 C -0.001948 0.000095 0.293005 -0.029970 -0.051587 0.004493 21 O 0.000026 0.000068 -0.084574 0.002342 -0.065618 0.001805 22 O 0.002180 0.000002 -0.068283 -0.002028 0.003665 -0.000049 23 O 0.000001 0.002424 0.002952 0.000070 -0.063081 -0.001280 19 20 21 22 23 1 C 0.003538 0.000410 -0.000111 -0.000009 -0.000051 2 C -0.024320 -0.004019 -0.003681 0.000033 -0.000427 3 C 0.002039 -0.029229 0.001081 0.001880 -0.000066 4 C 0.002363 0.003887 -0.000159 0.000042 -0.000011 5 H -0.000070 0.000009 0.000001 0.000000 0.000000 6 H -0.000001 -0.000129 0.000001 0.000001 0.000000 7 C -0.005317 0.002596 -0.013625 -0.000097 -0.000164 8 H -0.000620 -0.004776 0.010459 -0.000269 -0.000395 9 H 0.000071 -0.000272 0.000678 -0.000004 -0.000013 10 C -0.000148 -0.006454 0.000622 -0.001695 -0.000006 11 H -0.000014 0.007180 -0.000368 0.001184 0.000000 12 H -0.000008 0.000183 -0.000029 0.000011 0.000000 13 H -0.000068 -0.001948 0.000026 0.002180 0.000001 14 H -0.000966 0.000095 0.000068 0.000002 0.002424 15 C -0.050908 0.293005 -0.084574 -0.068283 0.002952 16 H 0.003023 -0.029970 0.002342 -0.002028 0.000070 17 C 0.273012 -0.051587 -0.065618 0.003665 -0.063081 18 H -0.020236 0.004493 0.001805 -0.000049 -0.001280 19 C 4.559673 -0.014015 0.146738 -0.000069 0.544438 20 C -0.014015 4.499743 0.173774 0.535935 0.000048 21 O 0.146738 0.173774 8.377283 -0.048195 -0.045213 22 O -0.000069 0.535935 -0.048195 8.030344 -0.000006 23 O 0.544438 0.000048 -0.045213 -0.000006 7.999651 Mulliken charges: 1 1 C -0.115253 2 C -0.132637 3 C -0.131812 4 C -0.136213 5 H 0.145644 6 H 0.144281 7 C -0.314158 8 H 0.186656 9 H 0.151871 10 C -0.292943 11 H 0.160702 12 H 0.157543 13 H 0.153873 14 H 0.156284 15 C -0.192055 16 H 0.194285 17 C -0.175533 18 H 0.183310 19 C 0.581865 20 C 0.621040 21 O -0.453303 22 O -0.454574 23 O -0.438871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030390 2 C 0.023648 3 C 0.022060 4 C 0.008068 7 C 0.024370 10 C 0.025301 15 C 0.002229 17 C 0.007778 19 C 0.581865 20 C 0.621040 21 O -0.453303 22 O -0.454574 23 O -0.438871 Electronic spatial extent (au): = 1814.8576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7471 Y= -0.5688 Z= -0.8684 Tot= 4.8593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6116 YY= -83.2186 ZZ= -70.5058 XY= -1.0245 XZ= 0.5172 YZ= -1.7405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1662 YY= -4.7733 ZZ= 7.9395 XY= -1.0245 XZ= 0.5172 YZ= -1.7405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2468 YYY= -6.5768 ZZZ= -3.1457 XYY= 24.2158 XXY= 1.8712 XXZ= -4.2039 XZZ= -4.3957 YZZ= 2.3108 YYZ= 4.4962 XYZ= -0.1189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1199.2804 YYYY= -807.7622 ZZZZ= -366.8450 XXXY= -27.4723 XXXZ= -4.9204 YYYX= 2.8389 YYYZ= -4.2060 ZZZX= 0.0646 ZZZY= -3.2773 XXYY= -364.3140 XXZZ= -249.2112 YYZZ= -183.3072 XXYZ= -9.0496 YYXZ= -7.0081 ZZXY= 2.3981 N-N= 8.347109348118D+02 E-N=-3.096395490428D+03 KE= 6.070410888463D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023947269 0.021083971 0.023018051 2 6 -0.032438744 -0.000001019 -0.004240727 3 6 -0.002501238 -0.007516868 0.005634580 4 6 0.004507997 -0.013264302 -0.029236763 5 1 -0.003078590 -0.016496576 0.008152436 6 1 -0.015280174 0.011242890 0.000547994 7 6 -0.013287680 0.014903107 0.002191642 8 1 0.005769096 0.006528581 -0.015909350 9 1 -0.007701733 -0.010637025 -0.012364691 10 6 0.013531447 -0.007072367 0.006181668 11 1 0.006911130 0.018864738 -0.002921859 12 1 -0.013470300 0.002104457 -0.011060580 13 1 -0.002913026 0.014557816 0.008044297 14 1 0.002150664 -0.017280953 -0.001976460 15 6 -0.001785653 -0.001497749 -0.026278206 16 1 0.002443409 0.002986023 0.015741185 17 6 0.031979771 0.003005134 -0.010434782 18 1 0.010914992 -0.010807731 0.013002531 19 6 0.035339324 -0.079056584 0.011454112 20 6 0.030655596 0.076397947 0.004779800 21 8 -0.009947424 -0.004062274 0.053317517 22 8 -0.024556857 -0.088044716 -0.014069093 23 8 -0.041189277 0.084063500 -0.023573302 ------------------------------------------------------------------- Cartesian Forces: Max 0.088044716 RMS 0.025502854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095108928 RMS 0.013560514 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00375 0.00484 0.00540 0.00664 0.00808 Eigenvalues --- 0.01165 0.01345 0.01684 0.02203 0.02910 Eigenvalues --- 0.03051 0.03741 0.04261 0.04475 0.04561 Eigenvalues --- 0.05031 0.05116 0.05166 0.05269 0.05322 Eigenvalues --- 0.05648 0.06505 0.07100 0.07251 0.07372 Eigenvalues --- 0.07711 0.08392 0.08664 0.09244 0.10428 Eigenvalues --- 0.11830 0.15201 0.15995 0.15998 0.18545 Eigenvalues --- 0.20864 0.23654 0.24667 0.24921 0.24994 Eigenvalues --- 0.25480 0.26061 0.26284 0.27093 0.28187 Eigenvalues --- 0.28397 0.28686 0.30286 0.34607 0.37009 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.47138 0.80209 0.80209 RFO step: Lambda=-7.05758062D-02 EMin= 3.75411399D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.06945642 RMS(Int)= 0.00260018 Iteration 2 RMS(Cart)= 0.00273884 RMS(Int)= 0.00074067 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00074064 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91671 -0.00581 0.00000 -0.01421 -0.01428 2.90242 R2 2.57485 -0.01405 0.00000 -0.02236 -0.02225 2.55260 R3 2.02201 0.01156 0.00000 0.02277 0.02277 2.04478 R4 2.84388 0.02808 0.00000 0.07102 0.07152 2.91540 R5 2.02201 0.01734 0.00000 0.03415 0.03415 2.05615 R6 2.91018 0.02971 0.00000 0.07130 0.07093 2.98111 R7 2.91280 -0.00205 0.00000 -0.00911 -0.00888 2.90391 R8 2.93147 0.01120 0.00000 0.02264 0.02242 2.95389 R9 2.02201 0.01649 0.00000 0.03247 0.03247 2.05448 R10 2.91018 0.01333 0.00000 0.03647 0.03683 2.94701 R11 2.02201 0.01201 0.00000 0.02365 0.02365 2.04565 R12 2.02201 0.00844 0.00000 0.01661 0.01661 2.03862 R13 2.02201 0.01688 0.00000 0.03324 0.03324 2.05525 R14 2.91644 0.00480 0.00000 0.01284 0.01280 2.92924 R15 2.02201 0.01845 0.00000 0.03633 0.03633 2.05833 R16 2.02201 0.01566 0.00000 0.03083 0.03083 2.05283 R17 2.02201 0.01618 0.00000 0.03186 0.03186 2.05386 R18 2.87731 0.01603 0.00000 0.04125 0.04061 2.91792 R19 2.89685 -0.00816 0.00000 -0.01849 -0.01826 2.87860 R20 2.02201 0.01376 0.00000 0.02710 0.02710 2.04911 R21 2.91690 -0.01283 0.00000 -0.03045 -0.03081 2.88609 R22 2.76670 -0.02930 0.00000 -0.06175 -0.06173 2.70498 R23 2.37803 -0.09511 0.00000 -0.09504 -0.09504 2.28299 R24 2.72799 -0.02516 0.00000 -0.04968 -0.04939 2.67859 R25 2.37803 -0.09161 0.00000 -0.09155 -0.09155 2.28648 A1 1.92648 0.00786 0.00000 0.03175 0.02886 1.95534 A2 2.18011 -0.00780 0.00000 -0.03022 -0.02916 2.15095 A3 2.17647 0.00001 0.00000 -0.00092 0.00014 2.17661 A4 1.91304 -0.00371 0.00000 -0.00550 -0.00556 1.90748 A5 1.94767 0.00343 0.00000 -0.00240 -0.00248 1.94519 A6 1.85789 -0.00827 0.00000 -0.03576 -0.03616 1.82173 A7 1.95240 0.00113 0.00000 0.01310 0.01323 1.96563 A8 1.86971 0.01292 0.00000 0.05373 0.05371 1.92342 A9 1.91915 -0.00560 0.00000 -0.02337 -0.02414 1.89500 A10 1.84368 -0.00406 0.00000 -0.01227 -0.01236 1.83132 A11 1.96080 0.00215 0.00000 -0.00775 -0.00729 1.95351 A12 1.87385 -0.00561 0.00000 -0.01596 -0.01663 1.85722 A13 1.91083 -0.00415 0.00000 -0.00785 -0.00808 1.90274 A14 1.91240 0.01258 0.00000 0.04340 0.04360 1.95600 A15 1.95830 -0.00068 0.00000 0.00119 0.00091 1.95921 A16 1.94201 0.00560 0.00000 0.02511 0.02265 1.96466 A17 2.17240 0.00093 0.00000 0.00178 0.00273 2.17514 A18 2.16851 -0.00649 0.00000 -0.02612 -0.02517 2.14334 A19 1.84716 0.00493 0.00000 0.02669 0.02751 1.87467 A20 2.01801 0.00023 0.00000 -0.00856 -0.00882 2.00919 A21 1.83367 -0.00290 0.00000 0.01016 0.00906 1.84273 A22 1.90270 -0.00363 0.00000 -0.02160 -0.02168 1.88102 A23 1.96826 -0.00397 0.00000 -0.03163 -0.03147 1.93679 A24 1.89532 0.00510 0.00000 0.02376 0.02418 1.91950 A25 1.91924 0.00230 0.00000 0.00393 0.00240 1.92164 A26 1.98956 -0.00076 0.00000 -0.00293 -0.00325 1.98631 A27 1.82207 -0.00143 0.00000 -0.00297 -0.00236 1.81971 A28 1.88266 0.00406 0.00000 0.03386 0.03484 1.91750 A29 1.93712 -0.00324 0.00000 -0.02224 -0.02241 1.91471 A30 1.91360 -0.00134 0.00000 -0.01257 -0.01263 1.90097 A31 1.95525 -0.00357 0.00000 -0.01565 -0.01576 1.93949 A32 1.82342 0.00325 0.00000 0.02534 0.02499 1.84841 A33 1.98696 0.00809 0.00000 0.03100 0.03227 2.01922 A34 1.98566 0.00176 0.00000 0.00258 0.00245 1.98811 A35 1.87857 -0.00328 0.00000 -0.02598 -0.02606 1.85251 A36 1.83258 -0.00590 0.00000 -0.01469 -0.01591 1.81667 A37 1.95939 -0.00967 0.00000 -0.03197 -0.03278 1.92661 A38 1.84899 -0.00157 0.00000 -0.00468 -0.00363 1.84536 A39 1.92711 0.01351 0.00000 0.05852 0.05942 1.98653 A40 1.95994 0.00594 0.00000 0.01680 0.01632 1.97625 A41 1.75223 0.00110 0.00000 0.01978 0.01956 1.77179 A42 2.01914 -0.00941 0.00000 -0.05826 -0.05806 1.96107 A43 1.91654 -0.00567 0.00000 -0.00900 -0.01123 1.90531 A44 2.18126 0.02220 0.00000 0.05763 0.05796 2.23921 A45 2.18522 -0.01644 0.00000 -0.04765 -0.04715 2.13807 A46 1.94715 -0.00618 0.00000 -0.01030 -0.01100 1.93616 A47 2.16890 0.01689 0.00000 0.04199 0.04213 2.21103 A48 2.16459 -0.01094 0.00000 -0.03327 -0.03288 2.13171 A49 1.76729 0.02206 0.00000 0.06802 0.06816 1.83544 D1 -1.32012 0.00694 0.00000 0.07607 0.07622 -1.24390 D2 2.79040 0.00577 0.00000 0.06491 0.06501 2.85541 D3 0.69643 0.01582 0.00000 0.11715 0.11688 0.81330 D4 1.83752 0.00227 0.00000 0.03584 0.03593 1.87344 D5 -0.33514 0.00110 0.00000 0.02469 0.02471 -0.31043 D6 -2.42912 0.01115 0.00000 0.07692 0.07658 -2.35254 D7 0.46429 -0.01004 0.00000 -0.11081 -0.11225 0.35204 D8 -2.70122 -0.00798 0.00000 -0.07651 -0.07705 -2.77827 D9 -2.69331 -0.00547 0.00000 -0.07101 -0.07157 -2.76488 D10 0.42437 -0.00341 0.00000 -0.03671 -0.03637 0.38800 D11 2.80624 -0.00262 0.00000 0.00802 0.00784 2.81409 D12 -1.36902 -0.00350 0.00000 -0.00525 -0.00527 -1.37430 D13 0.71993 0.00098 0.00000 0.02670 0.02634 0.74627 D14 -1.30703 -0.00012 0.00000 0.01015 0.00990 -1.29713 D15 0.80088 -0.00100 0.00000 -0.00312 -0.00321 0.79767 D16 2.88983 0.00348 0.00000 0.02883 0.02840 2.91823 D17 0.79723 0.00204 0.00000 0.02399 0.02456 0.82179 D18 2.90514 0.00116 0.00000 0.01072 0.01145 2.91659 D19 -1.28909 0.00564 0.00000 0.04267 0.04306 -1.24603 D20 -1.19299 0.00043 0.00000 -0.00249 -0.00127 -1.19426 D21 0.95215 0.00087 0.00000 -0.00417 -0.00297 0.94918 D22 -3.13251 -0.00339 0.00000 -0.04282 -0.04066 3.11002 D23 0.85259 -0.00165 0.00000 -0.00033 -0.00060 0.85198 D24 2.99772 -0.00120 0.00000 -0.00200 -0.00230 2.99542 D25 -1.08694 -0.00547 0.00000 -0.04066 -0.03999 -1.12693 D26 2.97785 0.00442 0.00000 0.03507 0.03457 3.01243 D27 -1.16020 0.00487 0.00000 0.03339 0.03287 -1.12732 D28 1.03833 0.00060 0.00000 -0.00527 -0.00481 1.03352 D29 0.69551 0.01169 0.00000 0.09848 0.09849 0.79400 D30 -2.42224 0.00951 0.00000 0.06382 0.06359 -2.35865 D31 2.77781 0.00528 0.00000 0.07697 0.07728 2.85509 D32 -0.33993 0.00310 0.00000 0.04231 0.04238 -0.29755 D33 -1.34429 0.00188 0.00000 0.06218 0.06238 -1.28191 D34 1.82115 -0.00030 0.00000 0.02752 0.02748 1.84863 D35 -1.23541 0.00272 0.00000 0.01788 0.01919 -1.21622 D36 2.93129 -0.00373 0.00000 -0.02690 -0.02586 2.90543 D37 0.84369 -0.00074 0.00000 -0.00794 -0.00718 0.83651 D38 2.93271 0.00477 0.00000 0.03850 0.03905 2.97177 D39 0.81623 -0.00168 0.00000 -0.00627 -0.00599 0.81023 D40 -1.27137 0.00132 0.00000 0.01268 0.01268 -1.25869 D41 0.77813 0.00007 0.00000 0.01360 0.01387 0.79199 D42 -1.33836 -0.00638 0.00000 -0.03117 -0.03118 -1.36954 D43 2.85723 -0.00339 0.00000 -0.01222 -0.01250 2.84473 D44 -1.37098 -0.00087 0.00000 0.01305 0.01321 -1.35777 D45 0.78638 0.00136 0.00000 0.02381 0.02334 0.80972 D46 2.77560 0.00013 0.00000 0.03629 0.03613 2.81172 D47 2.91800 0.00055 0.00000 0.01409 0.01507 2.93306 D48 -1.20783 0.00278 0.00000 0.02486 0.02520 -1.18263 D49 0.78139 0.00155 0.00000 0.03734 0.03798 0.81937 D50 0.79163 -0.00254 0.00000 -0.00715 -0.00680 0.78484 D51 2.94899 -0.00031 0.00000 0.00361 0.00334 2.95233 D52 -1.34498 -0.00154 0.00000 0.01610 0.01612 -1.32886 D53 0.44686 -0.00724 0.00000 -0.06015 -0.05989 0.38696 D54 2.62619 -0.00398 0.00000 -0.03867 -0.03827 2.58792 D55 -1.56036 -0.00499 0.00000 -0.04596 -0.04563 -1.60599 D56 -1.55675 -0.00946 0.00000 -0.08236 -0.08216 -1.63891 D57 0.62258 -0.00620 0.00000 -0.06088 -0.06054 0.56204 D58 2.71922 -0.00720 0.00000 -0.06818 -0.06789 2.65132 D59 2.61570 -0.00585 0.00000 -0.05117 -0.05110 2.56460 D60 -1.48815 -0.00259 0.00000 -0.02969 -0.02948 -1.51763 D61 0.60848 -0.00359 0.00000 -0.03699 -0.03683 0.57165 D62 0.36373 -0.00638 0.00000 -0.04445 -0.04360 0.32013 D63 -1.71755 -0.00174 0.00000 -0.02782 -0.02727 -1.74482 D64 2.41063 0.00584 0.00000 0.02097 0.02179 2.43242 D65 2.50134 -0.00754 0.00000 -0.04495 -0.04440 2.45694 D66 0.42006 -0.00290 0.00000 -0.02832 -0.02806 0.39199 D67 -1.73495 0.00468 0.00000 0.02047 0.02099 -1.71396 D68 -1.73227 -0.01434 0.00000 -0.08447 -0.08445 -1.81672 D69 2.46963 -0.00970 0.00000 -0.06784 -0.06811 2.40152 D70 0.31463 -0.00212 0.00000 -0.01905 -0.01906 0.29557 D71 -1.95403 -0.00846 0.00000 -0.06780 -0.06679 -2.02083 D72 1.26164 -0.00454 0.00000 -0.04310 -0.04237 1.21927 D73 2.15093 -0.00697 0.00000 -0.04934 -0.04845 2.10248 D74 -0.91659 -0.00305 0.00000 -0.02464 -0.02402 -0.94061 D75 0.02973 -0.00418 0.00000 -0.03123 -0.03050 -0.00077 D76 -3.03778 -0.00027 0.00000 -0.00653 -0.00608 -3.04386 D77 1.48424 0.00477 0.00000 0.07012 0.07024 1.55448 D78 -1.63845 -0.00023 0.00000 0.01532 0.01465 -1.62380 D79 -0.58642 0.00968 0.00000 0.07219 0.07109 -0.51533 D80 2.57407 0.00469 0.00000 0.01739 0.01551 2.58958 D81 -2.69971 0.00645 0.00000 0.06779 0.06779 -2.63191 D82 0.46078 0.00146 0.00000 0.01299 0.01221 0.47299 D83 0.60360 -0.00517 0.00000 -0.07529 -0.07558 0.52802 D84 -2.55694 0.00035 0.00000 -0.01893 -0.02249 -2.57944 D85 -0.37988 0.00448 0.00000 0.05970 0.06014 -0.31974 D86 2.68785 0.00197 0.00000 0.03885 0.04073 2.72858 Item Value Threshold Converged? Maximum Force 0.095109 0.000450 NO RMS Force 0.013561 0.000300 NO Maximum Displacement 0.349042 0.001800 NO RMS Displacement 0.070076 0.001200 NO Predicted change in Energy=-4.426719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283161 -1.020247 0.288748 2 6 0 -0.940252 -1.266163 -0.414884 3 6 0 -1.244725 1.144607 0.407856 4 6 0 -2.308043 0.167055 0.932401 5 1 0 -3.111646 -1.714891 0.245013 6 1 0 -2.987065 0.415952 1.737891 7 6 0 -0.824032 -0.327433 -1.633654 8 1 0 0.219636 -0.273713 -1.901357 9 1 0 -1.376946 -0.644426 -2.514935 10 6 0 -1.344096 1.050117 -1.149246 11 1 0 -0.819683 1.848590 -1.672545 12 1 0 -2.407491 1.133191 -1.355075 13 1 0 -1.447438 2.167798 0.714371 14 1 0 -0.816138 -2.314026 -0.680355 15 6 0 0.127830 0.629648 0.939758 16 1 0 0.265834 0.891451 1.985547 17 6 0 0.143841 -0.890211 0.667714 18 1 0 -0.096296 -1.483890 1.542743 19 6 0 1.582156 -1.101003 0.199394 20 6 0 1.357558 1.150446 0.206993 21 8 0 2.049316 0.093517 -0.436077 22 8 0 1.787205 2.281332 0.229199 23 8 0 2.281724 -2.075172 0.344729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535896 0.000000 3 C 2.403982 2.565427 0.000000 4 C 1.350775 2.395859 1.536684 0.000000 5 H 1.082050 2.313390 3.418865 2.158704 0.000000 6 H 2.158278 3.413707 2.309909 1.082514 2.604745 7 C 2.510912 1.542764 2.551793 3.005236 3.269192 8 H 3.408499 2.130703 3.080333 3.822776 4.216792 9 H 2.970371 2.233265 3.429406 3.661907 3.431092 10 C 2.689997 2.463236 1.563129 2.458099 3.565595 11 H 3.770764 3.361239 2.237034 3.439261 4.650647 12 H 2.711994 2.965408 2.111890 2.485127 3.341810 13 H 3.323134 3.650279 1.087181 2.188869 4.250313 14 H 2.182929 1.088070 3.651031 3.313989 2.546493 15 C 2.993133 2.563192 1.559490 2.479420 4.058786 16 H 3.609861 3.445579 2.198860 2.873797 4.607587 17 C 2.459850 1.577535 2.477120 2.683208 3.384815 18 H 2.563171 2.142889 3.084778 2.826652 3.290867 19 C 3.867193 2.601377 3.616280 4.156792 4.733997 20 C 4.239508 3.392147 2.610030 3.863923 5.308991 21 O 4.531688 3.284311 3.559174 4.567791 5.510876 22 O 5.241359 4.520905 3.242940 4.662158 6.322088 23 O 4.685528 3.407732 4.775647 5.141877 5.406310 6 7 8 9 10 6 H 0.000000 7 C 4.074144 0.000000 8 H 4.899255 1.078792 0.000000 9 H 4.669412 1.087591 1.750137 0.000000 10 C 3.381875 1.550084 2.182534 2.176617 0.000000 11 H 4.287315 2.176374 2.374176 2.689850 1.089224 12 H 3.227504 2.172181 3.029785 2.359496 1.086313 13 H 2.546961 3.482532 3.947422 4.282754 2.175536 14 H 4.244245 2.203496 2.593559 2.543178 3.437450 15 C 3.222616 2.905942 2.982688 3.977753 2.589846 16 H 3.296784 3.971411 4.058050 5.031102 3.527603 17 C 3.557234 2.559257 2.643093 3.535882 3.046338 18 H 3.464683 3.457816 3.664173 4.336993 3.901923 19 C 5.054297 3.122214 2.637049 4.041328 3.874158 20 C 4.664641 3.214256 2.787156 4.255346 3.024629 21 O 5.495019 3.141261 2.372685 4.074982 3.597073 22 O 5.343169 4.134541 3.677608 5.109029 3.636075 23 O 5.992223 4.076066 3.541520 4.859072 5.014575 11 12 13 14 15 11 H 0.000000 12 H 1.770230 0.000000 13 H 2.488641 2.504939 0.000000 14 H 4.279232 3.856288 4.736089 0.000000 15 C 3.034424 3.456540 2.213182 3.490137 0.000000 16 H 3.933967 4.285424 2.486011 4.307294 1.086858 17 C 3.729105 3.833422 3.447573 2.183140 1.544097 18 H 4.686874 4.537409 3.980780 2.479811 2.209268 19 C 4.239468 4.829625 4.486502 2.827931 2.378730 20 C 2.959805 4.076266 3.026621 4.185081 1.523287 21 O 3.583335 4.667826 4.225335 3.750568 2.423317 22 O 3.255727 4.628566 3.272796 5.359290 2.446728 23 O 5.392961 5.930570 5.660925 3.271788 3.508471 16 17 18 19 20 16 H 0.000000 17 C 2.219434 0.000000 18 H 2.443248 1.084341 0.000000 19 C 2.982101 1.527255 2.183665 0.000000 20 C 2.102901 2.418606 3.292058 2.262637 0.000000 21 O 3.111555 2.411828 3.317769 1.431412 1.417451 22 O 2.707600 3.598837 4.410200 3.388676 1.209955 23 O 3.944230 2.465562 2.727605 1.208107 3.358224 21 22 23 21 O 0.000000 22 O 2.301701 0.000000 23 O 2.316654 4.386003 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.269057 -1.060483 -0.375804 2 6 0 0.956643 -1.279996 0.391241 3 6 0 1.267425 1.123638 -0.449815 4 6 0 2.285890 0.125429 -1.022273 5 1 0 3.085348 -1.770742 -0.370045 6 1 0 2.930507 0.360465 -1.859568 7 6 0 0.916259 -0.337897 1.612283 8 1 0 -0.112314 -0.264007 1.929095 9 1 0 1.504271 -0.664413 2.466965 10 6 0 1.438797 1.028964 1.101004 11 1 0 0.955074 1.837854 1.647005 12 1 0 2.512150 1.091980 1.255980 13 1 0 1.474746 2.142446 -0.767638 14 1 0 0.825400 -2.325014 0.664386 15 6 0 -0.138364 0.634353 -0.914968 16 1 0 -0.320867 0.897602 -1.953551 17 6 0 -0.170293 -0.884628 -0.639447 18 1 0 0.016716 -1.483727 -1.523701 19 6 0 -1.588495 -1.067462 -0.102992 20 6 0 -1.321807 1.179289 -0.125720 21 8 0 -2.002195 0.136435 0.551551 22 8 0 -1.730476 2.318132 -0.129766 23 8 0 -2.312542 -2.028279 -0.213033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2921095 0.8723254 0.6741398 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.0016813735 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.001563 -0.016381 0.007276 Ang= 2.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.724503609 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011774913 0.010741424 0.008334490 2 6 -0.015800584 -0.003042652 -0.002394381 3 6 -0.001806592 -0.001874871 0.005745623 4 6 0.002507355 -0.005348882 -0.012559659 5 1 0.002918502 -0.008699034 0.008904262 6 1 -0.009234673 0.006554864 -0.005767455 7 6 -0.004286606 0.008852297 0.012046764 8 1 0.007691913 0.002550140 -0.008240193 9 1 -0.003097841 -0.006562062 -0.000356566 10 6 0.007068954 -0.003354225 0.002511529 11 1 0.002135303 0.005905813 0.002226194 12 1 -0.003048785 0.003221324 -0.006389028 13 1 0.001066053 0.003158003 0.004487293 14 1 0.000521399 -0.003768371 -0.001859405 15 6 -0.005778996 -0.006079819 -0.016186265 16 1 -0.001740091 -0.000847717 0.005425619 17 6 0.010418928 0.004451302 -0.007780554 18 1 0.007274649 -0.003343241 0.004103001 19 6 0.007061792 -0.018980722 -0.000052726 20 6 0.012775855 0.020760803 0.000817298 21 8 -0.010122325 -0.003339996 0.025002048 22 8 -0.007750804 -0.021074201 -0.008190803 23 8 -0.010548317 0.020119823 -0.009827086 ------------------------------------------------------------------- Cartesian Forces: Max 0.025002048 RMS 0.008812405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023514150 RMS 0.004370561 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.08D-02 DEPred=-4.43D-02 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 5.0454D-01 1.5638D+00 Trust test= 9.21D-01 RLast= 5.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00483 0.00532 0.00653 0.00826 Eigenvalues --- 0.01127 0.01381 0.01736 0.02155 0.02846 Eigenvalues --- 0.02995 0.03667 0.04179 0.04402 0.04497 Eigenvalues --- 0.05073 0.05203 0.05323 0.05339 0.05470 Eigenvalues --- 0.05736 0.06367 0.07047 0.07261 0.07502 Eigenvalues --- 0.07778 0.08629 0.08884 0.09508 0.10377 Eigenvalues --- 0.11873 0.15586 0.15992 0.15998 0.18671 Eigenvalues --- 0.20996 0.23761 0.24342 0.24869 0.24943 Eigenvalues --- 0.25652 0.26090 0.26357 0.27119 0.28204 Eigenvalues --- 0.28692 0.29093 0.31701 0.33304 0.36461 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38059 Eigenvalues --- 0.47063 0.73220 0.80209 RFO step: Lambda=-2.32167435D-02 EMin= 3.60530327D-03 Quartic linear search produced a step of 0.53439. Iteration 1 RMS(Cart)= 0.08012234 RMS(Int)= 0.00459589 Iteration 2 RMS(Cart)= 0.00562131 RMS(Int)= 0.00195899 Iteration 3 RMS(Cart)= 0.00001887 RMS(Int)= 0.00195892 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00195892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90242 -0.00385 -0.00763 -0.01318 -0.02072 2.88171 R2 2.55260 -0.00484 -0.01189 -0.00486 -0.01596 2.53664 R3 2.04478 0.00299 0.01217 -0.00206 0.01011 2.05489 R4 2.91540 0.00286 0.03822 -0.01498 0.02334 2.93875 R5 2.05615 0.00414 0.01825 -0.00431 0.01393 2.07009 R6 2.98111 0.00161 0.03790 -0.04303 -0.00593 2.97518 R7 2.90391 -0.00219 -0.00475 -0.01369 -0.01802 2.88590 R8 2.95389 -0.00092 0.01198 -0.02536 -0.01347 2.94042 R9 2.05448 0.00404 0.01735 -0.00374 0.01361 2.06808 R10 2.94701 -0.00258 0.01968 -0.01970 0.00011 2.94712 R11 2.04565 0.00301 0.01264 -0.00249 0.01015 2.05581 R12 2.03862 0.00961 0.00888 0.02519 0.03407 2.07269 R13 2.05525 0.00378 0.01776 -0.00512 0.01265 2.06789 R14 2.92924 -0.00067 0.00684 -0.00451 0.00261 2.93184 R15 2.05833 0.00429 0.01941 -0.00502 0.01440 2.07273 R16 2.05283 0.00444 0.01647 -0.00137 0.01510 2.06793 R17 2.05386 0.00480 0.01702 -0.00068 0.01634 2.07021 R18 2.91792 0.00150 0.02170 -0.00882 0.01039 2.92831 R19 2.87860 -0.00127 -0.00976 0.00517 -0.00431 2.87429 R20 2.04911 0.00353 0.01448 -0.00255 0.01193 2.06104 R21 2.88609 -0.00806 -0.01646 -0.01670 -0.03439 2.85170 R22 2.70498 -0.01308 -0.03299 -0.01695 -0.04882 2.65615 R23 2.28299 -0.02351 -0.05079 0.01080 -0.03999 2.24300 R24 2.67859 -0.01027 -0.02639 -0.01147 -0.03607 2.64253 R25 2.28648 -0.02260 -0.04892 0.01049 -0.03843 2.24805 A1 1.95534 0.00274 0.01542 0.02614 0.03076 1.98611 A2 2.15095 -0.00336 -0.01558 -0.01999 -0.03097 2.11998 A3 2.17661 0.00058 0.00008 -0.00668 -0.00182 2.17480 A4 1.90748 0.00111 -0.00297 0.04095 0.03537 1.94285 A5 1.94519 0.00123 -0.00133 0.00829 0.00858 1.95377 A6 1.82173 -0.00061 -0.01933 0.01067 -0.00943 1.81230 A7 1.96563 0.00142 0.00707 0.00000 0.00650 1.97212 A8 1.92342 -0.00187 0.02870 -0.06159 -0.03223 1.89119 A9 1.89500 -0.00150 -0.01290 0.00055 -0.01256 1.88244 A10 1.83132 0.00076 -0.00661 0.01248 0.00530 1.83663 A11 1.95351 0.00051 -0.00390 0.00275 0.00120 1.95472 A12 1.85722 -0.00022 -0.00889 0.03656 0.02488 1.88210 A13 1.90274 -0.00049 -0.00432 0.01402 0.00914 1.91188 A14 1.95600 -0.00163 0.02330 -0.05892 -0.03477 1.92124 A15 1.95921 0.00105 0.00049 -0.00620 -0.00563 1.95358 A16 1.96466 0.00188 0.01210 0.02081 0.02236 1.98701 A17 2.17514 0.00079 0.00146 -0.00545 0.00069 2.17582 A18 2.14334 -0.00269 -0.01345 -0.01566 -0.02461 2.11873 A19 1.87467 0.00087 0.01470 -0.00093 0.01456 1.88922 A20 2.00919 -0.00275 -0.00471 -0.04240 -0.04646 1.96273 A21 1.84273 0.00195 0.00484 0.03999 0.04141 1.88414 A22 1.88102 -0.00046 -0.01159 -0.00120 -0.01338 1.86764 A23 1.93679 -0.00086 -0.01682 -0.00297 -0.01868 1.91811 A24 1.91950 0.00123 0.01292 0.00778 0.02184 1.94134 A25 1.92164 -0.00094 0.00128 -0.01709 -0.01848 1.90316 A26 1.98631 -0.00121 -0.00174 -0.01720 -0.01796 1.96835 A27 1.81971 0.00096 -0.00126 0.02160 0.02083 1.84054 A28 1.91750 0.00371 0.01862 0.02103 0.04098 1.95848 A29 1.91471 -0.00130 -0.01198 0.00607 -0.00566 1.90905 A30 1.90097 -0.00149 -0.00675 -0.01418 -0.02120 1.87977 A31 1.93949 -0.00136 -0.00842 -0.00492 -0.01294 1.92655 A32 1.84841 0.00400 0.01335 0.04232 0.05334 1.90175 A33 2.01922 -0.00111 0.01724 -0.04533 -0.02547 1.99376 A34 1.98811 -0.00122 0.00131 -0.01314 -0.01191 1.97620 A35 1.85251 0.00151 -0.01392 0.02003 0.00518 1.85769 A36 1.81667 -0.00199 -0.00850 -0.00138 -0.01009 1.80658 A37 1.92661 -0.00352 -0.01752 -0.01496 -0.03410 1.89251 A38 1.84536 0.00126 -0.00194 0.01765 0.01591 1.86126 A39 1.98653 0.00068 0.03175 -0.03224 0.00255 1.98907 A40 1.97625 0.00103 0.00872 0.00907 0.01823 1.99448 A41 1.77179 0.00334 0.01045 0.02891 0.03792 1.80971 A42 1.96107 -0.00289 -0.03103 -0.01016 -0.04086 1.92021 A43 1.90531 -0.00544 -0.00600 -0.01022 -0.02049 1.88483 A44 2.23921 0.00976 0.03097 0.01175 0.04443 2.28364 A45 2.13807 -0.00435 -0.02519 -0.00042 -0.02379 2.11428 A46 1.93616 -0.00650 -0.00588 -0.01528 -0.02404 1.91211 A47 2.21103 0.00881 0.02251 0.01858 0.04056 2.25159 A48 2.13171 -0.00223 -0.01757 0.00586 -0.01224 2.11947 A49 1.83544 0.01277 0.03642 0.03891 0.07528 1.91072 D1 -1.24390 0.00798 0.04073 0.15962 0.20085 -1.04306 D2 2.85541 0.00449 0.03474 0.12402 0.15876 3.01417 D3 0.81330 0.00600 0.06246 0.11323 0.17482 0.98813 D4 1.87344 0.00609 0.01920 0.13631 0.15541 2.02886 D5 -0.31043 0.00260 0.01320 0.10071 0.11333 -0.19710 D6 -2.35254 0.00412 0.04092 0.08992 0.12939 -2.22315 D7 0.35204 -0.00681 -0.05998 -0.16640 -0.22986 0.12218 D8 -2.77827 -0.00525 -0.04117 -0.13731 -0.18051 -2.95878 D9 -2.76488 -0.00482 -0.03825 -0.14247 -0.18231 -2.94720 D10 0.38800 -0.00326 -0.01944 -0.11338 -0.13297 0.25503 D11 2.81409 -0.00159 0.00419 -0.00251 -0.00025 2.81384 D12 -1.37430 -0.00328 -0.00282 -0.03155 -0.03553 -1.40982 D13 0.74627 -0.00202 0.01408 -0.01894 -0.00793 0.73834 D14 -1.29713 0.00183 0.00529 0.03876 0.04377 -1.25337 D15 0.79767 0.00014 -0.00172 0.00971 0.00849 0.80616 D16 2.91823 0.00141 0.01518 0.02233 0.03608 2.95432 D17 0.82179 -0.00046 0.01312 -0.00445 0.00976 0.83154 D18 2.91659 -0.00214 0.00612 -0.03349 -0.02552 2.89107 D19 -1.24603 -0.00088 0.02301 -0.02088 0.00207 -1.24396 D20 -1.19426 0.00228 -0.00068 0.03207 0.03415 -1.16010 D21 0.94918 0.00229 -0.00159 0.04548 0.04620 0.99538 D22 3.11002 -0.00003 -0.02173 0.02489 0.00757 3.11759 D23 0.85198 0.00234 -0.00032 0.05629 0.05504 0.90702 D24 2.99542 0.00235 -0.00123 0.06970 0.06709 3.06250 D25 -1.12693 0.00004 -0.02137 0.04911 0.02846 -1.09847 D26 3.01243 0.00189 0.01848 0.01659 0.03501 3.04744 D27 -1.12732 0.00190 0.01757 0.03000 0.04706 -1.08027 D28 1.03352 -0.00041 -0.00257 0.00941 0.00843 1.04195 D29 0.79400 0.00503 0.05263 0.11446 0.16619 0.96019 D30 -2.35865 0.00353 0.03398 0.08606 0.11882 -2.23983 D31 2.85509 0.00516 0.04130 0.14011 0.18100 3.03609 D32 -0.29755 0.00367 0.02265 0.11171 0.13362 -0.16393 D33 -1.28191 0.00663 0.03333 0.15864 0.19175 -1.09016 D34 1.84863 0.00514 0.01468 0.13024 0.14437 1.99301 D35 -1.21622 0.00258 0.01025 0.02359 0.03676 -1.17946 D36 2.90543 -0.00069 -0.01382 0.02181 0.01037 2.91580 D37 0.83651 0.00114 -0.00384 0.03429 0.03244 0.86895 D38 2.97177 0.00181 0.02087 0.00635 0.02764 2.99940 D39 0.81023 -0.00146 -0.00320 0.00457 0.00124 0.81148 D40 -1.25869 0.00037 0.00678 0.01706 0.02331 -1.23537 D41 0.79199 0.00196 0.00741 0.04546 0.05218 0.84417 D42 -1.36954 -0.00131 -0.01666 0.04368 0.02578 -1.34375 D43 2.84473 0.00052 -0.00668 0.05617 0.04785 2.89258 D44 -1.35777 -0.00125 0.00706 -0.01206 -0.00635 -1.36412 D45 0.80972 -0.00095 0.01247 -0.00327 0.00656 0.81628 D46 2.81172 -0.00135 0.01930 -0.00126 0.01490 2.82663 D47 2.93306 -0.00120 0.00805 -0.01827 -0.00884 2.92422 D48 -1.18263 -0.00090 0.01347 -0.00949 0.00407 -1.17856 D49 0.81937 -0.00130 0.02030 -0.00748 0.01242 0.83179 D50 0.78484 -0.00012 -0.00363 0.01228 0.00867 0.79350 D51 2.95233 0.00018 0.00178 0.02107 0.02158 2.97391 D52 -1.32886 -0.00022 0.00861 0.02308 0.02993 -1.29893 D53 0.38696 -0.00220 -0.03201 -0.03794 -0.07077 0.31619 D54 2.58792 -0.00176 -0.02045 -0.05713 -0.07807 2.50984 D55 -1.60599 -0.00210 -0.02438 -0.05780 -0.08236 -1.68835 D56 -1.63891 -0.00389 -0.04391 -0.05789 -0.10192 -1.74083 D57 0.56204 -0.00346 -0.03235 -0.07708 -0.10922 0.45282 D58 2.65132 -0.00380 -0.03628 -0.07774 -0.11350 2.53782 D59 2.56460 -0.00357 -0.02731 -0.05952 -0.08727 2.47733 D60 -1.51763 -0.00314 -0.01575 -0.07870 -0.09457 -1.61220 D61 0.57165 -0.00348 -0.01968 -0.07937 -0.09886 0.47279 D62 0.32013 -0.00266 -0.02330 -0.04788 -0.07129 0.24884 D63 -1.74482 -0.00251 -0.01457 -0.06593 -0.07950 -1.82431 D64 2.43242 -0.00164 0.01164 -0.07617 -0.06377 2.36865 D65 2.45694 -0.00231 -0.02373 -0.03231 -0.05706 2.39988 D66 0.39199 -0.00216 -0.01500 -0.05036 -0.06526 0.32673 D67 -1.71396 -0.00129 0.01122 -0.06060 -0.04953 -1.76349 D68 -1.81672 -0.00231 -0.04513 -0.01556 -0.06255 -1.87927 D69 2.40152 -0.00216 -0.03640 -0.03361 -0.07076 2.33076 D70 0.29557 -0.00129 -0.01018 -0.04385 -0.05503 0.24054 D71 -2.02083 -0.00386 -0.03569 -0.01516 -0.04852 -2.06934 D72 1.21927 -0.00441 -0.02264 -0.11994 -0.14131 1.07796 D73 2.10248 -0.00251 -0.02589 0.00610 -0.01926 2.08322 D74 -0.94061 -0.00306 -0.01284 -0.09867 -0.11206 -1.05267 D75 -0.00077 -0.00085 -0.01630 0.01249 -0.00324 -0.00401 D76 -3.04386 -0.00140 -0.00325 -0.09228 -0.09603 -3.13990 D77 1.55448 0.00301 0.03753 0.05629 0.09249 1.64697 D78 -1.62380 0.00169 0.00783 0.09069 0.09693 -1.52686 D79 -0.51533 0.00484 0.03799 0.07159 0.10854 -0.40679 D80 2.58958 0.00352 0.00829 0.10600 0.11298 2.70256 D81 -2.63191 0.00300 0.03623 0.04830 0.08496 -2.54696 D82 0.47299 0.00168 0.00653 0.08270 0.08939 0.56239 D83 0.52802 -0.00248 -0.04039 -0.06158 -0.10333 0.42469 D84 -2.57944 -0.00161 -0.01202 -0.09392 -0.10896 -2.68840 D85 -0.31974 0.00120 0.03214 0.02580 0.05986 -0.25988 D86 2.72858 0.00246 0.02177 0.12593 0.14794 2.87651 Item Value Threshold Converged? Maximum Force 0.023514 0.000450 NO RMS Force 0.004371 0.000300 NO Maximum Displacement 0.381346 0.001800 NO RMS Displacement 0.079671 0.001200 NO Predicted change in Energy=-2.168060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250773 -1.041628 0.379168 2 6 0 -0.952398 -1.284957 -0.382696 3 6 0 -1.262178 1.152351 0.406877 4 6 0 -2.368713 0.204419 0.864252 5 1 0 -3.021250 -1.806015 0.446371 6 1 0 -3.135533 0.525197 1.566095 7 6 0 -0.822720 -0.325521 -1.599683 8 1 0 0.231102 -0.295183 -1.902269 9 1 0 -1.394823 -0.670182 -2.466494 10 6 0 -1.283140 1.085374 -1.147543 11 1 0 -0.693613 1.883516 -1.614972 12 1 0 -2.329332 1.234369 -1.431765 13 1 0 -1.443989 2.181563 0.731439 14 1 0 -0.828172 -2.339064 -0.653664 15 6 0 0.092705 0.601582 0.948293 16 1 0 0.206863 0.845769 2.010120 17 6 0 0.169785 -0.918839 0.659125 18 1 0 0.003183 -1.550402 1.532566 19 6 0 1.573848 -1.113147 0.141343 20 6 0 1.319746 1.159879 0.243922 21 8 0 2.022992 0.117524 -0.367932 22 8 0 1.698177 2.285816 0.178746 23 8 0 2.276322 -2.069897 0.142930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524934 0.000000 3 C 2.406581 2.580671 0.000000 4 C 1.342330 2.403970 1.527150 0.000000 5 H 1.087400 2.288887 3.442067 2.154594 0.000000 6 H 2.155583 3.441006 2.290539 1.087886 2.588704 7 C 2.543226 1.555118 2.530517 2.956672 3.348393 8 H 3.452801 2.165508 3.107635 3.829135 4.286784 9 H 2.994731 2.217183 3.405214 3.578722 3.524225 10 C 2.791289 2.512538 1.556003 2.449871 3.731182 11 H 3.867533 3.409500 2.223902 3.431017 4.824901 12 H 2.909607 3.056713 2.127475 2.516752 3.640066 13 H 3.341251 3.674196 1.094382 2.186745 4.297650 14 H 2.184920 1.095444 3.674655 3.338659 2.510739 15 C 2.918207 2.534324 1.559547 2.494671 3.968018 16 H 3.501749 3.407264 2.196011 2.891010 4.460716 17 C 2.439785 1.574398 2.530608 2.783480 3.318893 18 H 2.582537 2.156809 3.189544 3.025216 3.223718 19 C 3.832675 2.585740 3.639510 4.219285 4.657041 20 C 4.196848 3.395955 2.587073 3.860369 5.261346 21 O 4.490752 3.289394 3.530373 4.562116 5.459621 22 O 5.167810 4.482319 3.178127 4.619712 6.252016 23 O 4.648411 3.364081 4.793071 5.221989 5.312812 6 7 8 9 10 6 H 0.000000 7 C 4.011855 0.000000 8 H 4.902734 1.096822 0.000000 9 H 4.552007 1.094282 1.761422 0.000000 10 C 3.333015 1.551464 2.183684 2.198654 0.000000 11 H 4.234052 2.212859 2.384191 2.781754 1.096842 12 H 3.184345 2.175163 3.019391 2.360356 1.094304 13 H 2.510284 3.479307 3.984547 4.285048 2.181301 14 H 4.295955 2.224711 2.618878 2.528362 3.489654 15 C 3.287710 2.861766 2.991495 3.935847 2.553338 16 H 3.386966 3.932257 4.075432 4.990349 3.499765 17 C 3.719269 2.537579 2.636939 3.504187 3.064622 18 H 3.763080 3.463154 3.664098 4.326857 3.973024 19 C 5.185784 3.065136 2.578445 3.976184 3.828459 20 C 4.690467 3.193032 2.812204 4.250219 2.952413 21 O 5.524223 3.132343 2.394867 4.087285 3.532001 22 O 5.328159 4.041883 3.625533 5.030096 3.476831 23 O 6.168313 3.960253 3.393431 4.716524 4.928572 11 12 13 14 15 11 H 0.000000 12 H 1.769332 0.000000 13 H 2.481439 2.521996 0.000000 14 H 4.332713 3.953270 4.767998 0.000000 15 C 2.971865 3.454181 2.214678 3.472992 0.000000 16 H 3.876734 4.293003 2.478847 4.279042 1.095507 17 C 3.710817 3.905600 3.495996 2.176321 1.549593 18 H 4.710022 4.688586 4.082116 2.468348 2.231686 19 C 4.148012 4.818746 4.506736 2.811513 2.405254 20 C 2.834211 4.016124 2.986594 4.202596 1.521008 21 O 3.471855 4.617554 4.181964 3.774334 2.385952 22 O 3.016609 4.463197 3.192107 5.335247 2.450794 23 O 5.247876 5.883017 5.679962 3.216347 3.543104 16 17 18 19 20 16 H 0.000000 17 C 2.222702 0.000000 18 H 2.451771 1.090654 0.000000 19 C 3.032875 1.509055 2.143287 0.000000 20 C 2.111073 2.411612 3.277127 2.289484 0.000000 21 O 3.079577 2.358658 3.236278 1.405575 1.398364 22 O 2.766168 3.582815 4.407086 3.401442 1.189619 23 O 4.033630 2.455380 2.714428 1.186947 3.369969 21 22 23 21 O 0.000000 22 O 2.259613 0.000000 23 O 2.260524 4.394061 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.204202 -1.135032 -0.421686 2 6 0 0.909029 -1.330023 0.359293 3 6 0 1.315607 1.101421 -0.404011 4 6 0 2.370319 0.110951 -0.892623 5 1 0 2.938061 -1.932355 -0.512044 6 1 0 3.139062 0.406427 -1.603413 7 6 0 0.843226 -0.382440 1.590613 8 1 0 -0.202950 -0.308807 1.911726 9 1 0 1.413517 -0.764332 2.442893 10 6 0 1.359435 1.012332 1.148821 11 1 0 0.814517 1.829754 1.636621 12 1 0 2.415893 1.110157 1.416825 13 1 0 1.538382 2.125739 -0.718363 14 1 0 0.741752 -2.381070 0.618748 15 6 0 -0.071658 0.619684 -0.928998 16 1 0 -0.192337 0.883253 -1.985456 17 6 0 -0.212649 -0.899531 -0.658176 18 1 0 -0.089395 -1.525962 -1.542438 19 6 0 -1.615237 -1.037461 -0.118763 20 6 0 -1.260253 1.223003 -0.196391 21 8 0 -1.999659 0.205116 0.414026 22 8 0 -1.586191 2.363846 -0.110169 23 8 0 -2.360228 -1.961490 -0.120554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953953 0.8928241 0.6778123 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.7881578900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.001769 0.010687 0.015241 Ang= -2.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.743567526 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121435 0.006094001 -0.007168002 2 6 -0.002153844 -0.004903386 0.002515871 3 6 -0.004113334 0.002090068 0.001386412 4 6 0.007148592 -0.002743631 0.002695891 5 1 0.003303644 -0.001801717 0.005861298 6 1 -0.003513940 0.001459628 -0.005940143 7 6 0.001745943 0.002613499 0.002071813 8 1 -0.003534775 -0.000930325 -0.003344530 9 1 -0.001183878 -0.001500241 0.002030144 10 6 -0.003534680 -0.002282395 -0.001043620 11 1 0.001368286 -0.001435497 0.002380839 12 1 0.001221925 0.002597521 -0.003596397 13 1 0.002628766 -0.001370523 0.002334068 14 1 -0.001091228 0.001753930 -0.002900505 15 6 -0.000516493 -0.003879089 0.000372225 16 1 -0.002084678 -0.002057397 0.000605734 17 6 -0.004265588 0.000890180 0.002911117 18 1 0.003559821 0.000820504 0.001932522 19 6 -0.006980530 0.016525387 -0.001418817 20 6 -0.003919473 -0.011384262 -0.004675203 21 8 0.005916889 0.001539088 0.008654177 22 8 0.003114512 0.013433029 -0.002000349 23 8 0.006762629 -0.015528374 -0.003664545 ------------------------------------------------------------------- Cartesian Forces: Max 0.016525387 RMS 0.004815750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016514553 RMS 0.002228388 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.91D-02 DEPred=-2.17D-02 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 8.85D-01 DXNew= 8.4853D-01 2.6556D+00 Trust test= 8.79D-01 RLast= 8.85D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.00450 0.00532 0.00629 0.00842 Eigenvalues --- 0.00849 0.01404 0.01977 0.02138 0.02880 Eigenvalues --- 0.03050 0.03595 0.04158 0.04423 0.04554 Eigenvalues --- 0.04993 0.05119 0.05195 0.05254 0.05464 Eigenvalues --- 0.05733 0.06476 0.07183 0.07480 0.07649 Eigenvalues --- 0.07892 0.08678 0.08904 0.09784 0.10420 Eigenvalues --- 0.12281 0.15321 0.15967 0.16044 0.18863 Eigenvalues --- 0.21459 0.23637 0.24281 0.24993 0.25015 Eigenvalues --- 0.25563 0.26164 0.26469 0.27263 0.28302 Eigenvalues --- 0.28966 0.29415 0.31616 0.33419 0.36580 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37367 0.38090 Eigenvalues --- 0.47183 0.78835 0.80300 RFO step: Lambda=-1.16158555D-02 EMin= 3.48575398D-03 Quartic linear search produced a step of 0.33254. Iteration 1 RMS(Cart)= 0.07071616 RMS(Int)= 0.00404435 Iteration 2 RMS(Cart)= 0.00438106 RMS(Int)= 0.00152582 Iteration 3 RMS(Cart)= 0.00002190 RMS(Int)= 0.00152569 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00152569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88171 -0.00396 -0.00689 -0.00932 -0.01596 2.86574 R2 2.53664 -0.00285 -0.00531 -0.00026 -0.00481 2.53183 R3 2.05489 -0.00071 0.00336 -0.00699 -0.00363 2.05126 R4 2.93875 -0.00088 0.00776 -0.01436 -0.00656 2.93219 R5 2.07009 -0.00109 0.00463 -0.01039 -0.00575 2.06433 R6 2.97518 0.00380 -0.00197 0.00186 -0.00072 2.97446 R7 2.88590 -0.00397 -0.00599 -0.01370 -0.01934 2.86656 R8 2.94042 0.00205 -0.00448 0.00557 0.00112 2.94154 R9 2.06808 -0.00103 0.00453 -0.00991 -0.00538 2.06270 R10 2.94712 -0.00004 0.00004 -0.00361 -0.00362 2.94350 R11 2.05581 -0.00092 0.00338 -0.00777 -0.00439 2.05141 R12 2.07269 -0.00250 0.01133 -0.01485 -0.00352 2.06917 R13 2.06789 -0.00052 0.00421 -0.00833 -0.00413 2.06377 R14 2.93184 -0.00085 0.00087 -0.00345 -0.00238 2.92946 R15 2.07273 -0.00132 0.00479 -0.01147 -0.00668 2.06605 R16 2.06793 0.00012 0.00502 -0.00640 -0.00138 2.06655 R17 2.07021 -0.00009 0.00544 -0.00736 -0.00193 2.06828 R18 2.92831 -0.00203 0.00345 -0.01866 -0.01688 2.91142 R19 2.87429 0.00354 -0.00143 0.01177 0.01105 2.88534 R20 2.06104 0.00053 0.00397 -0.00416 -0.00020 2.06084 R21 2.85170 0.00266 -0.01144 0.02459 0.01199 2.86369 R22 2.65615 0.00051 -0.01624 0.02072 0.00464 2.66079 R23 2.24300 0.01651 -0.01330 0.04396 0.03066 2.27366 R24 2.64253 -0.00103 -0.01199 0.00922 -0.00156 2.64097 R25 2.24805 0.01381 -0.01278 0.03935 0.02658 2.27463 A1 1.98611 0.00100 0.01023 0.00418 0.00959 1.99569 A2 2.11998 -0.00049 -0.01030 0.00277 -0.00564 2.11434 A3 2.17480 -0.00041 -0.00060 -0.00347 -0.00215 2.17264 A4 1.94285 -0.00129 0.01176 -0.02108 -0.01041 1.93244 A5 1.95377 0.00124 0.00285 0.00112 0.00462 1.95839 A6 1.81230 -0.00095 -0.00314 0.00384 -0.00006 1.81224 A7 1.97212 -0.00132 0.00216 -0.02342 -0.02150 1.95062 A8 1.89119 0.00159 -0.01072 0.01715 0.00631 1.89750 A9 1.88244 0.00089 -0.00418 0.02765 0.02418 1.90662 A10 1.83663 -0.00157 0.00176 -0.00257 -0.00124 1.83539 A11 1.95472 0.00105 0.00040 0.00783 0.00916 1.96388 A12 1.88210 -0.00048 0.00827 -0.00514 0.00171 1.88381 A13 1.91188 0.00094 0.00304 0.01991 0.02290 1.93478 A14 1.92124 0.00179 -0.01156 0.00733 -0.00423 1.91700 A15 1.95358 -0.00169 -0.00187 -0.02602 -0.02732 1.92625 A16 1.98701 0.00088 0.00743 0.00128 0.00402 1.99103 A17 2.17582 -0.00060 0.00023 -0.00367 -0.00151 2.17432 A18 2.11873 -0.00022 -0.00818 0.00510 -0.00119 2.11754 A19 1.88922 0.00006 0.00484 0.00187 0.00684 1.89607 A20 1.96273 -0.00077 -0.01545 -0.00977 -0.02467 1.93806 A21 1.88414 0.00046 0.01377 0.00891 0.02067 1.90482 A22 1.86764 -0.00057 -0.00445 -0.00860 -0.01343 1.85421 A23 1.91811 0.00019 -0.00621 0.01003 0.00388 1.92199 A24 1.94134 0.00063 0.00726 -0.00203 0.00634 1.94768 A25 1.90316 -0.00063 -0.00615 0.00486 -0.00353 1.89963 A26 1.96835 0.00000 -0.00597 -0.00865 -0.01370 1.95465 A27 1.84054 0.00102 0.00693 0.01833 0.02568 1.86621 A28 1.95848 0.00007 0.01363 -0.01614 -0.00216 1.95631 A29 1.90905 0.00024 -0.00188 0.00844 0.00723 1.91628 A30 1.87977 -0.00061 -0.00705 -0.00423 -0.01149 1.86829 A31 1.92655 -0.00042 -0.00430 -0.00490 -0.00901 1.91754 A32 1.90175 0.00052 0.01774 0.00570 0.02207 1.92381 A33 1.99376 -0.00059 -0.00847 -0.01298 -0.01903 1.97472 A34 1.97620 -0.00032 -0.00396 -0.01203 -0.01543 1.96077 A35 1.85769 0.00028 0.00172 0.00672 0.00817 1.86586 A36 1.80658 0.00056 -0.00336 0.01791 0.01299 1.81956 A37 1.89251 -0.00060 -0.01134 0.00766 -0.00483 1.88769 A38 1.86126 0.00045 0.00529 0.00186 0.00669 1.86796 A39 1.98907 0.00100 0.00085 0.00830 0.01238 2.00145 A40 1.99448 0.00021 0.00606 -0.01299 -0.00575 1.98873 A41 1.80971 -0.00051 0.01261 0.00181 0.01128 1.82099 A42 1.92021 -0.00053 -0.01359 -0.00663 -0.01964 1.90057 A43 1.88483 0.00116 -0.00681 0.03263 0.01833 1.90316 A44 2.28364 -0.00250 0.01477 -0.03726 -0.01878 2.26486 A45 2.11428 0.00134 -0.00791 0.00468 0.00054 2.11482 A46 1.91211 0.00011 -0.00800 0.01207 -0.00121 1.91090 A47 2.25159 -0.00054 0.01349 -0.01758 -0.00258 2.24901 A48 2.11947 0.00042 -0.00407 0.00512 0.00260 2.12207 A49 1.91072 0.00001 0.02503 0.00612 0.02379 1.93452 D1 -1.04306 -0.00018 0.06679 -0.00792 0.05950 -0.98355 D2 3.01417 0.00164 0.05279 0.03967 0.09276 3.10693 D3 0.98813 0.00055 0.05813 0.00443 0.06198 1.05011 D4 2.02886 0.00114 0.05168 0.04440 0.09633 2.12519 D5 -0.19710 0.00296 0.03769 0.09200 0.12959 -0.06751 D6 -2.22315 0.00187 0.04303 0.05675 0.09881 -2.12433 D7 0.12218 -0.00112 -0.07644 -0.02116 -0.09864 0.02354 D8 -2.95878 -0.00213 -0.06003 -0.07213 -0.13307 -3.09184 D9 -2.94720 -0.00249 -0.06063 -0.07569 -0.13674 -3.08394 D10 0.25503 -0.00350 -0.04422 -0.12666 -0.17117 0.08386 D11 2.81384 0.00096 -0.00008 0.06856 0.06736 2.88120 D12 -1.40982 -0.00016 -0.01181 0.05335 0.04086 -1.36896 D13 0.73834 0.00045 -0.00264 0.05065 0.04694 0.78527 D14 -1.25337 0.00051 0.01455 0.03377 0.04844 -1.20493 D15 0.80616 -0.00062 0.00282 0.01856 0.02194 0.82810 D16 2.95432 0.00000 0.01200 0.01586 0.02801 2.98233 D17 0.83154 0.00188 0.00324 0.06539 0.06943 0.90097 D18 2.89107 0.00075 -0.00849 0.05019 0.04292 2.93399 D19 -1.24396 0.00137 0.00069 0.04749 0.04900 -1.19496 D20 -1.16010 0.00118 0.01136 0.03327 0.04509 -1.11502 D21 0.99538 0.00136 0.01536 0.02319 0.03935 1.03473 D22 3.11759 0.00163 0.00252 0.02133 0.02706 -3.13853 D23 0.90702 -0.00005 0.01830 0.01888 0.03597 0.94300 D24 3.06250 0.00012 0.02231 0.00880 0.03024 3.09274 D25 -1.09847 0.00039 0.00946 0.00695 0.01795 -1.08052 D26 3.04744 -0.00017 0.01164 0.01735 0.02838 3.07582 D27 -1.08027 0.00001 0.01565 0.00727 0.02264 -1.05762 D28 1.04195 0.00028 0.00280 0.00541 0.01035 1.05230 D29 0.96019 0.00131 0.05526 0.01397 0.06820 1.02838 D30 -2.23983 0.00226 0.03951 0.06274 0.10136 -2.13847 D31 3.03609 0.00204 0.06019 0.04055 0.10019 3.13628 D32 -0.16393 0.00299 0.04444 0.08933 0.13335 -0.03058 D33 -1.09016 0.00026 0.06376 0.00926 0.07289 -1.01727 D34 1.99301 0.00121 0.04801 0.05804 0.10605 2.09906 D35 -1.17946 0.00064 0.01223 0.03622 0.04921 -1.13025 D36 2.91580 0.00103 0.00345 0.05979 0.06430 2.98010 D37 0.86895 0.00115 0.01079 0.05818 0.06983 0.93878 D38 2.99940 -0.00020 0.00919 0.01794 0.02662 3.02602 D39 0.81148 0.00019 0.00041 0.04151 0.04171 0.85319 D40 -1.23537 0.00031 0.00775 0.03990 0.04724 -1.18813 D41 0.84417 0.00010 0.01735 0.03234 0.04851 0.89269 D42 -1.34375 0.00049 0.00857 0.05592 0.06360 -1.28015 D43 2.89258 0.00060 0.01591 0.05431 0.06914 2.96172 D44 -1.36412 0.00027 -0.00211 0.04355 0.04080 -1.32333 D45 0.81628 -0.00007 0.00218 0.02897 0.03032 0.84660 D46 2.82663 0.00062 0.00496 0.04736 0.04953 2.87616 D47 2.92422 0.00146 -0.00294 0.04561 0.04352 2.96775 D48 -1.17856 0.00112 0.00135 0.03103 0.03304 -1.14552 D49 0.83179 0.00181 0.00413 0.04942 0.05226 0.88404 D50 0.79350 0.00015 0.00288 0.03282 0.03585 0.82935 D51 2.97391 -0.00019 0.00718 0.01824 0.02537 2.99927 D52 -1.29893 0.00050 0.00995 0.03663 0.04458 -1.25435 D53 0.31619 -0.00095 -0.02353 -0.06079 -0.08470 0.23149 D54 2.50984 -0.00137 -0.02596 -0.07996 -0.10650 2.40334 D55 -1.68835 -0.00194 -0.02739 -0.08987 -0.11745 -1.80580 D56 -1.74083 -0.00139 -0.03389 -0.07380 -0.10758 -1.84841 D57 0.45282 -0.00182 -0.03632 -0.09297 -0.12938 0.32345 D58 2.53782 -0.00238 -0.03774 -0.10288 -0.14033 2.39749 D59 2.47733 -0.00119 -0.02902 -0.06826 -0.09733 2.38000 D60 -1.61220 -0.00162 -0.03145 -0.08743 -0.11913 -1.73133 D61 0.47279 -0.00218 -0.03287 -0.09734 -0.13008 0.34271 D62 0.24884 -0.00092 -0.02371 -0.04230 -0.06626 0.18257 D63 -1.82431 -0.00120 -0.02644 -0.04184 -0.06777 -1.89208 D64 2.36865 -0.00033 -0.02120 -0.02793 -0.04809 2.32056 D65 2.39988 -0.00131 -0.01897 -0.05274 -0.07249 2.32739 D66 0.32673 -0.00159 -0.02170 -0.05227 -0.07400 0.25273 D67 -1.76349 -0.00072 -0.01647 -0.03837 -0.05432 -1.81781 D68 -1.87927 -0.00080 -0.02080 -0.03990 -0.06256 -1.94184 D69 2.33076 -0.00108 -0.02353 -0.03943 -0.06407 2.26669 D70 0.24054 -0.00020 -0.01830 -0.02553 -0.04439 0.19615 D71 -2.06934 -0.00264 -0.01613 -0.08594 -0.09999 -2.16933 D72 1.07796 -0.00095 -0.04699 -0.00728 -0.05291 1.02505 D73 2.08322 -0.00193 -0.00641 -0.07638 -0.08255 2.00067 D74 -1.05267 -0.00024 -0.03726 0.00229 -0.03547 -1.08814 D75 -0.00401 -0.00195 -0.00108 -0.07425 -0.07495 -0.07896 D76 -3.13990 -0.00027 -0.03193 0.00441 -0.02787 3.11542 D77 1.64697 0.00137 0.03076 0.12883 0.15821 1.80518 D78 -1.52686 0.00139 0.03223 0.13127 0.16190 -1.36497 D79 -0.40679 0.00191 0.03609 0.11423 0.15036 -0.25644 D80 2.70256 0.00193 0.03757 0.11668 0.15404 2.85660 D81 -2.54696 0.00224 0.02825 0.13203 0.16084 -2.38612 D82 0.56239 0.00226 0.02973 0.13448 0.16453 0.72692 D83 0.42469 -0.00329 -0.03436 -0.17007 -0.20618 0.21851 D84 -2.68840 -0.00322 -0.03623 -0.17123 -0.20903 -2.89743 D85 -0.25988 0.00333 0.01991 0.15457 0.17556 -0.08432 D86 2.87651 0.00179 0.04919 0.08283 0.13251 3.00903 Item Value Threshold Converged? Maximum Force 0.016515 0.000450 NO RMS Force 0.002228 0.000300 NO Maximum Displacement 0.342877 0.001800 NO RMS Displacement 0.070513 0.001200 NO Predicted change in Energy=-9.507497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230847 -1.041653 0.417204 2 6 0 -0.957414 -1.298805 -0.365082 3 6 0 -1.261524 1.152478 0.393699 4 6 0 -2.381762 0.225388 0.825685 5 1 0 -2.954853 -1.832419 0.586833 6 1 0 -3.207158 0.582557 1.433628 7 6 0 -0.868674 -0.356476 -1.594616 8 1 0 0.157600 -0.374443 -1.975899 9 1 0 -1.503203 -0.713254 -2.408719 10 6 0 -1.251483 1.081855 -1.161262 11 1 0 -0.590331 1.833408 -1.600993 12 1 0 -2.266478 1.312018 -1.496988 13 1 0 -1.412556 2.178176 0.735137 14 1 0 -0.852993 -2.348054 -0.650578 15 6 0 0.075047 0.584816 0.957225 16 1 0 0.145447 0.794135 2.029202 17 6 0 0.188183 -0.919747 0.645585 18 1 0 0.069621 -1.562697 1.518430 19 6 0 1.592625 -1.085564 0.101086 20 6 0 1.310768 1.198195 0.302969 21 8 0 2.111186 0.181985 -0.225962 22 8 0 1.645689 2.353395 0.256158 23 8 0 2.251198 -2.082767 -0.038513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516487 0.000000 3 C 2.398823 2.583993 0.000000 4 C 1.339786 2.402053 1.516918 0.000000 5 H 1.085480 2.276104 3.437189 2.149430 0.000000 6 H 2.150433 3.440383 2.278542 1.085561 2.571542 7 C 2.524362 1.551648 2.526791 2.913050 3.359950 8 H 3.446272 2.166202 3.156010 3.828450 4.287266 9 H 2.936520 2.194814 3.375338 3.480558 3.511858 10 C 2.821347 2.527434 1.556597 2.441112 3.801355 11 H 3.876904 3.387179 2.212004 3.418146 4.880146 12 H 3.034002 3.132293 2.147110 2.566878 3.834534 13 H 3.337362 3.675192 1.091535 2.181958 4.299481 14 H 2.178377 1.092399 3.675750 3.337528 2.492966 15 C 2.873008 2.522400 1.557634 2.486444 3.893649 16 H 3.408142 3.365902 2.186972 2.856346 4.311736 17 C 2.432843 1.574015 2.541498 2.819289 3.273391 18 H 2.603141 2.161495 3.226320 3.112302 3.176171 19 C 3.836770 2.601054 3.638766 4.247281 4.633929 20 C 4.192018 3.438888 2.574298 3.854136 5.240297 21 O 4.556776 3.410044 3.563848 4.614589 5.512096 22 O 5.155562 4.527764 3.148493 4.590549 6.228592 23 O 4.623886 3.319101 4.795084 5.247736 5.249447 6 7 8 9 10 6 H 0.000000 7 C 3.939614 0.000000 8 H 4.884908 1.094960 0.000000 9 H 4.398434 1.092099 1.749397 0.000000 10 C 3.287464 1.550205 2.184022 2.200438 0.000000 11 H 4.197778 2.207512 2.361051 2.823339 1.093305 12 H 3.163148 2.178821 2.991599 2.348525 1.093573 13 H 2.500897 3.485401 4.041160 4.272284 2.196405 14 H 4.298197 2.204050 2.583199 2.487248 3.490540 15 C 3.316600 2.878981 3.087104 3.937694 2.548474 16 H 3.411662 3.935023 4.172117 4.968441 3.494747 17 C 3.795560 2.540221 2.677774 3.497456 3.056754 18 H 3.917472 3.467913 3.691887 4.314838 3.989953 19 C 5.253210 3.076519 2.622758 4.002735 3.792121 20 C 4.697772 3.281432 2.999371 4.350324 2.953411 21 O 5.585650 3.323059 2.681118 4.316212 3.604455 22 O 5.298342 4.134101 3.825911 5.140177 3.466915 23 O 6.250185 3.890390 3.324904 4.646393 4.852234 11 12 13 14 15 11 H 0.000000 12 H 1.758446 0.000000 13 H 2.500485 2.542006 0.000000 14 H 4.296150 4.013786 4.766558 0.000000 15 C 2.923387 3.469110 2.191137 3.471025 0.000000 16 H 3.847047 4.303441 2.453069 4.248701 1.094489 17 C 3.637727 3.949273 3.488196 2.191836 1.540659 18 H 4.658311 4.776410 4.099332 2.484472 2.219638 19 C 4.022781 4.816110 4.481644 2.853056 2.413749 20 C 2.764551 4.006181 2.926367 4.262276 1.526857 21 O 3.451971 4.696427 4.162361 3.920173 2.389156 22 O 2.952826 4.411693 3.100482 5.400853 2.467040 23 O 5.084492 5.836190 5.672501 3.175059 3.583730 16 17 18 19 20 16 H 0.000000 17 C 2.203092 0.000000 18 H 2.412736 1.090550 0.000000 19 C 3.056996 1.515399 2.134493 0.000000 20 C 2.121584 2.421418 3.261950 2.309926 0.000000 21 O 3.053625 2.381460 3.202313 1.408029 1.397541 22 O 2.797446 3.604087 4.406030 3.442863 1.203682 23 O 4.121431 2.465083 2.730169 1.203171 3.430121 21 22 23 21 O 0.000000 22 O 2.272477 0.000000 23 O 2.276805 4.486982 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203594 -1.079524 -0.514539 2 6 0 0.937428 -1.353685 0.273744 3 6 0 1.295785 1.133179 -0.329669 4 6 0 2.382267 0.207141 -0.842554 5 1 0 2.902410 -1.876313 -0.749171 6 1 0 3.206447 0.581473 -1.441759 7 6 0 0.896268 -0.491972 1.563461 8 1 0 -0.123282 -0.507786 1.962466 9 1 0 1.534851 -0.917985 2.340253 10 6 0 1.311006 0.961061 1.217308 11 1 0 0.678654 1.699369 1.717656 12 1 0 2.337688 1.141833 1.547682 13 1 0 1.469084 2.174707 -0.606499 14 1 0 0.809086 -2.416268 0.492330 15 6 0 -0.065606 0.639179 -0.903081 16 1 0 -0.148945 0.920109 -1.957613 17 6 0 -0.214773 -0.879064 -0.687865 18 1 0 -0.129300 -1.466316 -1.602813 19 6 0 -1.613516 -1.043069 -0.128355 20 6 0 -1.272282 1.240770 -0.186623 21 8 0 -2.091078 0.213565 0.290394 22 8 0 -1.574307 2.398858 -0.058312 23 8 0 -2.296830 -2.029537 -0.041269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2757051 0.8947770 0.6694382 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.1948654822 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.017208 0.000135 -0.005849 Ang= -2.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.751377800 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003107863 0.003487987 -0.006163546 2 6 0.001759799 -0.003736293 0.004779057 3 6 -0.004011995 0.001368270 -0.001789001 4 6 0.004853486 -0.003078096 0.004673914 5 1 0.000165727 -0.000688250 0.001864182 6 1 -0.001835679 0.000209427 -0.001478269 7 6 0.002569420 0.001656809 0.001259800 8 1 0.000077488 -0.000707575 -0.001938176 9 1 -0.002174881 -0.000696579 0.000550827 10 6 -0.002930967 -0.000551697 -0.000008867 11 1 0.002489803 0.000067753 0.000801535 12 1 0.000265798 0.001770216 -0.001435109 13 1 0.000725235 0.000747145 0.000244660 14 1 0.000607737 -0.000263988 -0.001077600 15 6 0.001276610 0.001011832 -0.002512404 16 1 -0.000631752 -0.000112621 0.000609438 17 6 -0.002193794 -0.000286048 -0.001933060 18 1 0.002582529 0.000229092 0.001864078 19 6 0.007962924 -0.002384645 -0.001369867 20 6 0.005812517 0.004542133 0.003522304 21 8 -0.001748952 -0.001940184 0.003717237 22 8 -0.004445314 -0.010617801 -0.002558897 23 8 -0.008067875 0.009973114 -0.001622239 ------------------------------------------------------------------- Cartesian Forces: Max 0.010617801 RMS 0.003237104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012493166 RMS 0.001620852 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.81D-03 DEPred=-9.51D-03 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 8.59D-01 DXNew= 1.4270D+00 2.5768D+00 Trust test= 8.21D-01 RLast= 8.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00453 0.00490 0.00634 0.00841 Eigenvalues --- 0.00970 0.01255 0.02118 0.02192 0.02843 Eigenvalues --- 0.03072 0.03611 0.04168 0.04435 0.04615 Eigenvalues --- 0.04917 0.05058 0.05135 0.05214 0.05433 Eigenvalues --- 0.05668 0.06438 0.07272 0.07552 0.07856 Eigenvalues --- 0.07906 0.08716 0.08822 0.09833 0.10484 Eigenvalues --- 0.12379 0.15500 0.15993 0.16062 0.18936 Eigenvalues --- 0.21735 0.23634 0.24317 0.24963 0.25079 Eigenvalues --- 0.25477 0.26187 0.26528 0.27513 0.28310 Eigenvalues --- 0.28963 0.29366 0.31707 0.34404 0.36708 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37291 0.37503 0.38083 Eigenvalues --- 0.47177 0.80169 0.87931 RFO step: Lambda=-5.66134321D-03 EMin= 3.25712639D-03 Quartic linear search produced a step of 0.37613. Iteration 1 RMS(Cart)= 0.05985576 RMS(Int)= 0.00752924 Iteration 2 RMS(Cart)= 0.00662241 RMS(Int)= 0.00095572 Iteration 3 RMS(Cart)= 0.00011013 RMS(Int)= 0.00094739 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00094739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86574 0.00047 -0.00600 -0.00283 -0.00883 2.85692 R2 2.53183 -0.00034 -0.00181 -0.00508 -0.00652 2.52531 R3 2.05126 0.00068 -0.00136 0.00359 0.00223 2.05349 R4 2.93219 0.00088 -0.00247 0.00582 0.00327 2.93546 R5 2.06433 0.00059 -0.00216 0.00395 0.00178 2.06612 R6 2.97446 -0.00057 -0.00027 0.00487 0.00442 2.97888 R7 2.86656 0.00036 -0.00727 -0.00141 -0.00839 2.85817 R8 2.94154 0.00017 0.00042 0.00513 0.00564 2.94718 R9 2.06270 0.00068 -0.00202 0.00414 0.00212 2.06482 R10 2.94350 0.00137 -0.00136 0.00327 0.00184 2.94534 R11 2.05141 0.00064 -0.00165 0.00347 0.00182 2.05323 R12 2.06917 0.00076 -0.00132 0.00476 0.00343 2.07261 R13 2.06377 0.00108 -0.00155 0.00544 0.00389 2.06766 R14 2.92946 0.00057 -0.00090 0.00661 0.00571 2.93518 R15 2.06605 0.00123 -0.00251 0.00607 0.00356 2.06960 R16 2.06655 0.00057 -0.00052 0.00390 0.00338 2.06993 R17 2.06828 0.00053 -0.00072 0.00389 0.00316 2.07145 R18 2.91142 -0.00103 -0.00635 0.00330 -0.00402 2.90740 R19 2.88534 -0.00183 0.00416 -0.00776 -0.00299 2.88235 R20 2.06084 0.00108 -0.00007 0.00523 0.00515 2.06600 R21 2.86369 -0.00075 0.00451 -0.00363 -0.00001 2.86368 R22 2.66079 -0.00555 0.00174 -0.02589 -0.02411 2.63668 R23 2.27366 -0.01249 0.01153 -0.02459 -0.01306 2.26061 R24 2.64097 -0.00349 -0.00058 -0.01808 -0.01773 2.62324 R25 2.27463 -0.01133 0.01000 -0.02271 -0.01272 2.26191 A1 1.99569 0.00019 0.00361 0.00319 0.00572 2.00141 A2 2.11434 0.00032 -0.00212 0.00101 -0.00214 2.11220 A3 2.17264 -0.00047 -0.00081 -0.00220 -0.00402 2.16862 A4 1.93244 -0.00094 -0.00392 -0.02401 -0.02785 1.90458 A5 1.95839 0.00072 0.00174 0.01038 0.01131 1.96970 A6 1.81224 0.00063 -0.00002 0.02563 0.02514 1.83738 A7 1.95062 -0.00027 -0.00809 -0.00735 -0.01526 1.93536 A8 1.89750 -0.00046 0.00237 -0.00755 -0.00544 1.89206 A9 1.90662 0.00037 0.00910 0.00509 0.01430 1.92093 A10 1.83539 0.00046 -0.00047 0.02007 0.01939 1.85478 A11 1.96388 0.00082 0.00345 0.01046 0.01341 1.97729 A12 1.88381 -0.00076 0.00064 -0.01615 -0.01551 1.86830 A13 1.93478 -0.00025 0.00861 0.00085 0.00925 1.94404 A14 1.91700 -0.00028 -0.00159 -0.00839 -0.01032 1.90668 A15 1.92625 -0.00002 -0.01028 -0.00653 -0.01634 1.90991 A16 1.99103 0.00026 0.00151 0.00493 0.00536 1.99639 A17 2.17432 -0.00067 -0.00057 -0.00442 -0.00638 2.16794 A18 2.11754 0.00044 -0.00045 0.00130 -0.00056 2.11698 A19 1.89607 -0.00031 0.00257 0.00532 0.00789 1.90396 A20 1.93806 -0.00051 -0.00928 -0.01395 -0.02278 1.91528 A21 1.90482 0.00076 0.00778 0.00544 0.01195 1.91677 A22 1.85421 0.00012 -0.00505 -0.00026 -0.00549 1.84871 A23 1.92199 0.00024 0.00146 0.00672 0.00799 1.92998 A24 1.94768 -0.00033 0.00238 -0.00306 0.00006 1.94774 A25 1.89963 -0.00061 -0.00133 0.00137 -0.00148 1.89815 A26 1.95465 -0.00001 -0.00515 -0.01452 -0.01930 1.93534 A27 1.86621 0.00031 0.00966 0.01278 0.02257 1.88878 A28 1.95631 -0.00021 -0.00081 -0.01073 -0.01168 1.94463 A29 1.91628 0.00071 0.00272 0.01343 0.01654 1.93282 A30 1.86829 -0.00012 -0.00432 -0.00060 -0.00486 1.86343 A31 1.91754 -0.00026 -0.00339 -0.00386 -0.00702 1.91052 A32 1.92381 0.00052 0.00830 0.00309 0.01057 1.93438 A33 1.97472 0.00062 -0.00716 0.00284 -0.00375 1.97097 A34 1.96077 0.00019 -0.00581 0.00420 -0.00125 1.95951 A35 1.86586 0.00023 0.00307 -0.00185 0.00119 1.86705 A36 1.81956 -0.00131 0.00488 -0.00433 0.00026 1.81982 A37 1.88769 0.00024 -0.00181 0.00370 0.00103 1.88872 A38 1.86796 0.00043 0.00252 0.01813 0.02060 1.88856 A39 2.00145 -0.00022 0.00466 -0.01635 -0.01017 1.99128 A40 1.98873 0.00003 -0.00216 0.00205 0.00043 1.98916 A41 1.82099 -0.00076 0.00424 -0.00267 0.00028 1.82127 A42 1.90057 0.00026 -0.00739 -0.00596 -0.01334 1.88723 A43 1.90316 0.00118 0.00690 0.00832 0.00944 1.91260 A44 2.26486 -0.00059 -0.00706 0.00107 -0.00819 2.25667 A45 2.11482 -0.00057 0.00020 -0.00563 -0.00778 2.10704 A46 1.91090 0.00141 -0.00045 0.00750 0.00245 1.91336 A47 2.24901 -0.00022 -0.00097 0.00527 -0.00014 2.24887 A48 2.12207 -0.00110 0.00098 -0.00402 -0.00751 2.11456 A49 1.93452 -0.00024 0.00895 0.00011 0.00819 1.94271 D1 -0.98355 -0.00069 0.02238 -0.05479 -0.03194 -1.01549 D2 3.10693 -0.00015 0.03489 -0.03440 0.00078 3.10771 D3 1.05011 -0.00131 0.02331 -0.06075 -0.03793 1.01218 D4 2.12519 0.00069 0.03623 0.00922 0.04592 2.17110 D5 -0.06751 0.00123 0.04874 0.02961 0.07864 0.01112 D6 -2.12433 0.00006 0.03717 0.00326 0.03993 -2.08441 D7 0.02354 0.00155 -0.03710 0.06822 0.03109 0.05463 D8 -3.09184 0.00015 -0.05005 -0.01061 -0.06055 3.13080 D9 -3.08394 0.00010 -0.05143 0.00169 -0.04968 -3.13363 D10 0.08386 -0.00130 -0.06438 -0.07715 -0.14132 -0.05746 D11 2.88120 0.00063 0.02534 0.04641 0.07141 2.95261 D12 -1.36896 0.00031 0.01537 0.04134 0.05656 -1.31241 D13 0.78527 0.00008 0.01765 0.03188 0.04953 0.83480 D14 -1.20493 0.00066 0.01822 0.03612 0.05451 -1.15041 D15 0.82810 0.00033 0.00825 0.03105 0.03966 0.86776 D16 2.98233 0.00010 0.01054 0.02159 0.03263 3.01496 D17 0.90097 0.00064 0.02611 0.03282 0.05920 0.96016 D18 2.93399 0.00031 0.01615 0.02775 0.04435 2.97834 D19 -1.19496 0.00008 0.01843 0.01829 0.03732 -1.15764 D20 -1.11502 0.00082 0.01696 0.03714 0.05387 -1.06114 D21 1.03473 0.00124 0.01480 0.05248 0.06748 1.10221 D22 -3.13853 0.00173 0.01018 0.04761 0.05878 -3.07975 D23 0.94300 -0.00015 0.01353 0.01923 0.03210 0.97509 D24 3.09274 0.00027 0.01137 0.03456 0.04570 3.13844 D25 -1.08052 0.00076 0.00675 0.02969 0.03700 -1.04352 D26 3.07582 -0.00055 0.01067 0.00864 0.01876 3.09458 D27 -1.05762 -0.00013 0.00852 0.02398 0.03237 -1.02526 D28 1.05230 0.00037 0.00389 0.01911 0.02367 1.07597 D29 1.02838 -0.00073 0.02565 -0.05473 -0.02961 0.99878 D30 -2.13847 0.00060 0.03812 0.02116 0.05897 -2.07950 D31 3.13628 -0.00027 0.03768 -0.03488 0.00277 3.13904 D32 -0.03058 0.00106 0.05016 0.04100 0.09134 0.06077 D33 -1.01727 -0.00029 0.02742 -0.04756 -0.01997 -1.03724 D34 2.09906 0.00104 0.03989 0.02832 0.06860 2.16766 D35 -1.13025 0.00051 0.01851 0.03831 0.05661 -1.07364 D36 2.98010 0.00123 0.02419 0.06110 0.08538 3.06548 D37 0.93878 0.00119 0.02627 0.06201 0.08839 1.02717 D38 3.02602 -0.00063 0.01001 0.01284 0.02239 3.04841 D39 0.85319 0.00009 0.01569 0.03563 0.05117 0.90435 D40 -1.18813 0.00005 0.01777 0.03653 0.05418 -1.13396 D41 0.89269 -0.00025 0.01825 0.02619 0.04380 0.93648 D42 -1.28015 0.00046 0.02392 0.04899 0.07257 -1.20758 D43 2.96172 0.00043 0.02600 0.04989 0.07558 3.03730 D44 -1.32333 -0.00046 0.01535 0.01639 0.03182 -1.29150 D45 0.84660 -0.00005 0.01140 0.02118 0.03261 0.87921 D46 2.87616 -0.00097 0.01863 0.01956 0.03756 2.91372 D47 2.96775 -0.00045 0.01637 0.00573 0.02252 2.99026 D48 -1.14552 -0.00004 0.01243 0.01051 0.02330 -1.12221 D49 0.88404 -0.00097 0.01966 0.00889 0.02825 0.91230 D50 0.82935 0.00006 0.01348 0.01462 0.02834 0.85769 D51 2.99927 0.00047 0.00954 0.01941 0.02913 3.02840 D52 -1.25435 -0.00046 0.01677 0.01779 0.03408 -1.22027 D53 0.23149 -0.00029 -0.03186 -0.03373 -0.06572 0.16577 D54 2.40334 -0.00089 -0.04006 -0.05877 -0.09911 2.30423 D55 -1.80580 -0.00071 -0.04418 -0.05745 -0.10180 -1.90760 D56 -1.84841 -0.00052 -0.04046 -0.04761 -0.08794 -1.93635 D57 0.32345 -0.00112 -0.04866 -0.07265 -0.12134 0.20211 D58 2.39749 -0.00094 -0.05278 -0.07133 -0.12402 2.27347 D59 2.38000 -0.00063 -0.03661 -0.04967 -0.08627 2.29374 D60 -1.73133 -0.00123 -0.04481 -0.07472 -0.11966 -1.85099 D61 0.34271 -0.00104 -0.04893 -0.07340 -0.12234 0.22037 D62 0.18257 -0.00038 -0.02492 -0.02815 -0.05308 0.12949 D63 -1.89208 -0.00109 -0.02549 -0.05475 -0.08010 -1.97218 D64 2.32056 -0.00094 -0.01809 -0.04686 -0.06430 2.25626 D65 2.32739 -0.00021 -0.02727 -0.02792 -0.05534 2.27205 D66 0.25273 -0.00093 -0.02783 -0.05452 -0.08235 0.17038 D67 -1.81781 -0.00077 -0.02043 -0.04664 -0.06655 -1.88436 D68 -1.94184 -0.00061 -0.02353 -0.03059 -0.05437 -1.99621 D69 2.26669 -0.00132 -0.02410 -0.05720 -0.08139 2.18530 D70 0.19615 -0.00117 -0.01670 -0.04931 -0.06559 0.13057 D71 -2.16933 0.00042 -0.03761 0.04665 0.01018 -2.15915 D72 1.02505 -0.00138 -0.01990 -0.14546 -0.16469 0.86036 D73 2.00067 0.00021 -0.03105 0.05099 0.02039 2.02106 D74 -1.08814 -0.00159 -0.01334 -0.14112 -0.15448 -1.24262 D75 -0.07896 0.00054 -0.02819 0.04916 0.02114 -0.05782 D76 3.11542 -0.00126 -0.01048 -0.14295 -0.15373 2.96169 D77 1.80518 0.00056 0.05951 0.02667 0.08567 1.89085 D78 -1.36497 0.00127 0.06089 0.18150 0.24145 -1.12351 D79 -0.25644 0.00089 0.05655 0.03265 0.08962 -0.16681 D80 2.85660 0.00160 0.05794 0.18748 0.24541 3.10201 D81 -2.38612 0.00115 0.06050 0.03483 0.09575 -2.29036 D82 0.72692 0.00186 0.06189 0.18965 0.25154 0.97846 D83 0.21851 -0.00060 -0.07755 -0.00160 -0.08006 0.13846 D84 -2.89743 -0.00123 -0.07862 -0.14079 -0.22019 -3.11761 D85 -0.08432 0.00004 0.06603 -0.03041 0.03592 -0.04840 D86 3.00903 0.00171 0.04984 0.14549 0.19522 -3.07894 Item Value Threshold Converged? Maximum Force 0.012493 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.481765 0.001800 NO RMS Displacement 0.063448 0.001200 NO Predicted change in Energy=-4.195963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.239074 -1.035168 0.415436 2 6 0 -0.955516 -1.317825 -0.331671 3 6 0 -1.262792 1.153127 0.391773 4 6 0 -2.380746 0.229834 0.822246 5 1 0 -2.949875 -1.829191 0.627847 6 1 0 -3.245575 0.604519 1.362815 7 6 0 -0.875829 -0.390595 -1.575405 8 1 0 0.130906 -0.453791 -2.005998 9 1 0 -1.557296 -0.753154 -2.350865 10 6 0 -1.203135 1.071100 -1.164505 11 1 0 -0.464586 1.773924 -1.564528 12 1 0 -2.177353 1.376694 -1.561153 13 1 0 -1.397821 2.182779 0.731591 14 1 0 -0.854776 -2.367414 -0.620831 15 6 0 0.058366 0.579584 0.987467 16 1 0 0.088162 0.775346 2.065597 17 6 0 0.200439 -0.917513 0.662521 18 1 0 0.139331 -1.569745 1.537801 19 6 0 1.592083 -1.044213 0.076264 20 6 0 1.307057 1.215216 0.384804 21 8 0 2.121751 0.226639 -0.149956 22 8 0 1.562104 2.375229 0.236429 23 8 0 2.172263 -2.022856 -0.293452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511815 0.000000 3 C 2.396314 2.592950 0.000000 4 C 1.336337 2.399595 1.512481 0.000000 5 H 1.086660 2.271484 3.434560 2.145060 0.000000 6 H 2.144562 3.436722 2.274934 1.086523 2.559406 7 C 2.497470 1.553377 2.530337 2.898006 3.350455 8 H 3.437753 2.174911 3.205290 3.843788 4.280196 9 H 2.863000 2.181315 3.353014 3.422422 3.459748 10 C 2.829443 2.542025 1.559580 2.457982 3.830837 11 H 3.867824 3.364500 2.202189 3.428203 4.895468 12 H 3.118941 3.203895 2.168023 2.652781 3.958057 13 H 3.341084 3.685158 1.092654 2.188231 4.302969 14 H 2.182890 1.093343 3.685926 3.340173 2.497663 15 C 2.865812 2.523537 1.558609 2.469594 3.870535 16 H 3.378908 3.349256 2.183914 2.817625 4.252106 17 C 2.454815 1.576355 2.549882 2.829211 3.279761 18 H 2.683708 2.181072 3.270071 3.178254 3.230870 19 C 3.846152 2.594520 3.616374 4.238285 4.642178 20 C 4.200025 3.471147 2.570608 3.842164 5.239175 21 O 4.574781 3.447892 3.550631 4.606264 5.527459 22 O 5.109971 4.505529 3.081834 4.526805 6.179669 23 O 4.575800 3.206482 4.728213 5.200893 5.207936 6 7 8 9 10 6 H 0.000000 7 C 3.903727 0.000000 8 H 4.885647 1.096777 0.000000 9 H 4.299416 1.094159 1.748879 0.000000 10 C 3.282774 1.553229 2.193871 2.204719 0.000000 11 H 4.203659 2.203266 2.347811 2.863296 1.095187 12 H 3.207326 2.194875 2.979366 2.354649 1.095362 13 H 2.510686 3.495277 4.096694 4.259891 2.206561 14 H 4.299204 2.195329 2.559729 2.468276 3.498616 15 C 3.325288 2.895217 3.167642 3.940941 2.542431 16 H 3.411288 3.942789 4.253291 4.954692 3.491199 17 C 3.831710 2.538564 2.709403 3.492440 3.043456 18 H 4.026864 3.480373 3.715364 4.320542 4.009830 19 C 5.270339 3.040694 2.611408 3.986760 3.718507 20 C 4.696372 3.344553 3.144018 4.422994 2.953335 21 O 5.589227 3.376147 2.805591 4.397656 3.577330 22 O 5.245754 4.108045 3.883318 5.119719 3.363021 23 O 6.244941 3.687620 3.092235 4.444626 4.660966 11 12 13 14 15 11 H 0.000000 12 H 1.758230 0.000000 13 H 2.512022 2.552277 0.000000 14 H 4.265383 4.080657 4.777886 0.000000 15 C 2.865765 3.482713 2.180869 3.479259 0.000000 16 H 3.805324 4.318273 2.443068 4.240632 1.096163 17 C 3.556099 3.982713 3.488698 2.205149 1.538529 18 H 4.601009 4.863336 4.134519 2.506834 2.220143 19 C 3.855383 4.769756 4.447747 2.867739 2.412321 20 C 2.692725 3.994237 2.893579 4.303494 1.525273 21 O 3.329301 4.668661 4.122013 3.976248 2.382406 22 O 2.777136 4.267541 3.007221 5.391555 2.459599 23 O 4.794178 5.664200 5.611023 3.064125 3.589150 16 17 18 19 20 16 H 0.000000 17 C 2.201590 0.000000 18 H 2.404296 1.093278 0.000000 19 C 3.087072 1.515396 2.126679 0.000000 20 C 2.122323 2.418732 3.232490 2.298141 0.000000 21 O 3.056998 2.379211 3.163148 1.395273 1.388157 22 O 2.842179 3.588570 4.390976 3.423321 1.196952 23 O 4.211712 2.454334 2.773374 1.196261 3.419608 21 22 23 21 O 0.000000 22 O 2.253649 0.000000 23 O 2.254633 4.471713 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.243870 -0.990083 -0.523288 2 6 0 0.960070 -1.361871 0.183265 3 6 0 1.259177 1.177263 -0.248855 4 6 0 2.381425 0.313984 -0.780745 5 1 0 2.958084 -1.751647 -0.824532 6 1 0 3.245778 0.751786 -1.272431 7 6 0 0.874612 -0.585015 1.525715 8 1 0 -0.132641 -0.701211 1.943875 9 1 0 1.556075 -1.032382 2.255547 10 6 0 1.197054 0.915564 1.287356 11 1 0 0.455106 1.564741 1.764344 12 1 0 2.169384 1.176730 1.718846 13 1 0 1.390870 2.239788 -0.467004 14 1 0 0.862833 -2.438217 0.348867 15 6 0 -0.058710 0.671723 -0.909814 16 1 0 -0.087328 0.990766 -1.958130 17 6 0 -0.195630 -0.853412 -0.760516 18 1 0 -0.130463 -1.399802 -1.705220 19 6 0 -1.587825 -1.052074 -0.195935 20 6 0 -1.310899 1.228887 -0.240450 21 8 0 -2.122757 0.182170 0.174576 22 8 0 -1.570650 2.363028 0.040529 23 8 0 -2.164913 -2.068992 0.056824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2774355 0.9119090 0.6787861 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.9811087442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.017431 0.006576 -0.012005 Ang= -2.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753242430 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278900 -0.003775200 0.001954438 2 6 0.004369444 -0.000887910 0.001125856 3 6 0.000199939 0.001032937 -0.002266215 4 6 -0.002312662 0.002680380 -0.000620189 5 1 -0.000749654 0.000488127 -0.000736644 6 1 0.000191382 -0.000409334 0.000774649 7 6 0.001544736 0.000247130 -0.001673898 8 1 -0.000583737 -0.000212490 -0.000661107 9 1 -0.001293334 0.000515446 0.000938151 10 6 -0.000518612 0.000573520 0.000714881 11 1 0.000542731 -0.000365910 0.000914910 12 1 0.000724113 -0.000033751 0.000388735 13 1 -0.000626204 -0.000029578 -0.000896737 14 1 0.000982708 0.000316435 0.000690148 15 6 0.004768861 0.001781593 0.005929475 16 1 -0.001577589 -0.000664484 0.000037832 17 6 -0.002494299 -0.001376746 0.002566078 18 1 -0.000291148 0.000995155 0.000830746 19 6 -0.004879346 0.002181899 -0.014632481 20 6 -0.007950018 -0.001387727 -0.011337017 21 8 0.004811925 -0.001144156 0.007078750 22 8 0.002631866 0.002811155 0.005025061 23 8 0.002229997 -0.003336490 0.003854578 ------------------------------------------------------------------- Cartesian Forces: Max 0.014632481 RMS 0.003269778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003684118 RMS 0.001053777 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.86D-03 DEPred=-4.20D-03 R= 4.44D-01 Trust test= 4.44D-01 RLast= 8.18D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00462 0.00611 0.00623 0.00842 Eigenvalues --- 0.01076 0.01757 0.02137 0.02473 0.02945 Eigenvalues --- 0.03091 0.03687 0.04157 0.04452 0.04784 Eigenvalues --- 0.04930 0.05016 0.05074 0.05180 0.05470 Eigenvalues --- 0.05642 0.06465 0.07370 0.07625 0.07902 Eigenvalues --- 0.08025 0.08697 0.08752 0.09713 0.10584 Eigenvalues --- 0.12416 0.15585 0.15847 0.15980 0.19018 Eigenvalues --- 0.21797 0.24034 0.24417 0.24783 0.24916 Eigenvalues --- 0.25445 0.26197 0.26581 0.27620 0.28364 Eigenvalues --- 0.29002 0.29438 0.31664 0.34043 0.36727 Eigenvalues --- 0.37220 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37284 0.37595 0.38086 Eigenvalues --- 0.47243 0.80165 0.85565 RFO step: Lambda=-4.05054761D-03 EMin= 2.93168490D-03 Quartic linear search produced a step of -0.27985. Iteration 1 RMS(Cart)= 0.03577261 RMS(Int)= 0.00239296 Iteration 2 RMS(Cart)= 0.00200459 RMS(Int)= 0.00128565 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00128564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85692 0.00157 0.00247 -0.00102 0.00159 2.85851 R2 2.52531 0.00241 0.00182 -0.00104 0.00106 2.52637 R3 2.05349 -0.00001 -0.00062 0.00212 0.00150 2.05499 R4 2.93546 0.00137 -0.00091 0.00299 0.00200 2.93746 R5 2.06612 -0.00040 -0.00050 0.00083 0.00033 2.06645 R6 2.97888 -0.00368 -0.00124 -0.01372 -0.01485 2.96403 R7 2.85817 0.00110 0.00235 0.00052 0.00295 2.86113 R8 2.94718 -0.00140 -0.00158 -0.00313 -0.00475 2.94243 R9 2.06482 -0.00023 -0.00059 0.00150 0.00091 2.06572 R10 2.94534 0.00117 -0.00052 0.00226 0.00155 2.94690 R11 2.05323 0.00009 -0.00051 0.00201 0.00151 2.05474 R12 2.07261 -0.00026 -0.00096 0.00675 0.00579 2.07840 R13 2.06766 -0.00003 -0.00109 0.00308 0.00199 2.06965 R14 2.93518 0.00077 -0.00160 0.00643 0.00469 2.93987 R15 2.06960 -0.00020 -0.00100 0.00322 0.00223 2.07183 R16 2.06993 -0.00079 -0.00095 0.00088 -0.00007 2.06986 R17 2.07145 -0.00012 -0.00089 0.00193 0.00104 2.07249 R18 2.90740 0.00088 0.00113 -0.00171 -0.00093 2.90647 R19 2.88235 -0.00052 0.00084 -0.00776 -0.00733 2.87502 R20 2.06600 0.00009 -0.00144 0.00387 0.00243 2.06842 R21 2.86368 0.00155 0.00000 -0.00120 -0.00086 2.86282 R22 2.63668 0.00069 0.00675 -0.02425 -0.01708 2.61960 R23 2.26061 0.00262 0.00365 -0.01667 -0.01301 2.24759 R24 2.62324 0.00235 0.00496 -0.01331 -0.00842 2.61482 R25 2.26191 0.00266 0.00356 -0.01498 -0.01142 2.25050 A1 2.00141 -0.00020 -0.00160 0.00257 0.00091 2.00232 A2 2.11220 0.00052 0.00060 0.00111 0.00206 2.11426 A3 2.16862 -0.00030 0.00113 -0.00535 -0.00386 2.16476 A4 1.90458 -0.00010 0.00779 -0.01986 -0.01201 1.89257 A5 1.96970 -0.00020 -0.00317 0.01358 0.01067 1.98037 A6 1.83738 0.00024 -0.00704 0.02801 0.02069 1.85807 A7 1.93536 0.00057 0.00427 -0.00754 -0.00340 1.93196 A8 1.89206 -0.00027 0.00152 -0.01863 -0.01694 1.87512 A9 1.92093 -0.00026 -0.00400 0.00467 0.00052 1.92144 A10 1.85478 0.00041 -0.00543 0.02174 0.01636 1.87114 A11 1.97729 -0.00028 -0.00375 0.01142 0.00791 1.98520 A12 1.86830 -0.00008 0.00434 -0.01093 -0.00686 1.86143 A13 1.94404 -0.00018 -0.00259 0.00075 -0.00204 1.94200 A14 1.90668 -0.00075 0.00289 -0.01910 -0.01616 1.89052 A15 1.90991 0.00084 0.00457 -0.00494 -0.00026 1.90965 A16 1.99639 -0.00039 -0.00150 0.00472 0.00308 1.99947 A17 2.16794 -0.00008 0.00179 -0.00841 -0.00624 2.16170 A18 2.11698 0.00050 0.00016 0.00049 0.00104 2.11802 A19 1.90396 0.00011 -0.00221 0.00529 0.00300 1.90696 A20 1.91528 0.00018 0.00638 -0.02127 -0.01486 1.90042 A21 1.91677 -0.00029 -0.00335 0.01077 0.00742 1.92419 A22 1.84871 0.00017 0.00154 0.00194 0.00350 1.85221 A23 1.92998 0.00006 -0.00224 0.00933 0.00704 1.93702 A24 1.94774 -0.00020 -0.00002 -0.00647 -0.00646 1.94128 A25 1.89815 0.00077 0.00041 -0.00061 -0.00021 1.89795 A26 1.93534 -0.00030 0.00540 -0.01784 -0.01237 1.92297 A27 1.88878 -0.00063 -0.00632 0.01291 0.00655 1.89533 A28 1.94463 -0.00029 0.00327 -0.00857 -0.00544 1.93919 A29 1.93282 0.00006 -0.00463 0.01496 0.01050 1.94333 A30 1.86343 0.00037 0.00136 -0.00013 0.00121 1.86464 A31 1.91052 0.00041 0.00196 -0.00359 -0.00182 1.90871 A32 1.93438 -0.00043 -0.00296 0.00552 0.00279 1.93717 A33 1.97097 -0.00034 0.00105 -0.00219 -0.00062 1.97035 A34 1.95951 -0.00028 0.00035 -0.00166 -0.00125 1.95827 A35 1.86705 0.00055 -0.00033 0.00641 0.00650 1.87355 A36 1.81982 0.00009 -0.00007 -0.00451 -0.00561 1.81421 A37 1.88872 0.00110 -0.00029 0.00730 0.00676 1.89549 A38 1.88856 0.00015 -0.00577 0.02228 0.01634 1.90490 A39 1.99128 -0.00156 0.00285 -0.03147 -0.02776 1.96352 A40 1.98916 -0.00090 -0.00012 -0.00653 -0.00637 1.98279 A41 1.82127 0.00043 -0.00008 0.00505 0.00425 1.82553 A42 1.88723 0.00069 0.00373 0.00103 0.00484 1.89207 A43 1.91260 -0.00031 -0.00264 0.01549 0.00330 1.91590 A44 2.25667 -0.00087 0.00229 0.00150 -0.00398 2.25269 A45 2.10704 0.00172 0.00218 0.00617 0.00036 2.10741 A46 1.91336 0.00024 -0.00069 0.00950 0.00361 1.91697 A47 2.24887 -0.00044 0.00004 0.00361 0.00184 2.25071 A48 2.11456 0.00065 0.00210 -0.00037 -0.00005 2.11452 A49 1.94271 -0.00004 -0.00229 0.00688 0.00236 1.94507 D1 -1.01549 0.00050 0.00894 -0.02203 -0.01306 -1.02855 D2 3.10771 -0.00002 -0.00022 -0.00712 -0.00718 3.10053 D3 1.01218 0.00026 0.01061 -0.03849 -0.02782 0.98436 D4 2.17110 -0.00001 -0.01285 0.01746 0.00459 2.17570 D5 0.01112 -0.00053 -0.02201 0.03237 0.01047 0.02159 D6 -2.08441 -0.00025 -0.01117 0.00100 -0.01017 -2.09458 D7 0.05463 -0.00027 -0.00870 0.02780 0.01906 0.07369 D8 3.13080 0.00024 0.01694 -0.02751 -0.01065 3.12015 D9 -3.13363 0.00029 0.01390 -0.01294 0.00101 -3.13261 D10 -0.05746 0.00080 0.03955 -0.06826 -0.02870 -0.08616 D11 2.95261 0.00032 -0.01998 0.06131 0.04130 2.99391 D12 -1.31241 0.00068 -0.01583 0.05480 0.03893 -1.27347 D13 0.83480 0.00036 -0.01386 0.03973 0.02592 0.86072 D14 -1.15041 0.00038 -0.01526 0.05936 0.04409 -1.10632 D15 0.86776 0.00075 -0.01110 0.05285 0.04172 0.90948 D16 3.01496 0.00042 -0.00913 0.03778 0.02871 3.04368 D17 0.96016 0.00023 -0.01657 0.04848 0.03198 0.99214 D18 2.97834 0.00060 -0.01241 0.04197 0.02961 3.00794 D19 -1.15764 0.00027 -0.01044 0.02689 0.01660 -1.14105 D20 -1.06114 -0.00012 -0.01508 0.05191 0.03684 -1.02431 D21 1.10221 -0.00044 -0.01888 0.06223 0.04360 1.14581 D22 -3.07975 -0.00047 -0.01645 0.05912 0.04323 -3.03652 D23 0.97509 -0.00025 -0.00898 0.03443 0.02527 1.00036 D24 3.13844 -0.00057 -0.01279 0.04475 0.03203 -3.11271 D25 -1.04352 -0.00059 -0.01036 0.04164 0.03166 -1.01185 D26 3.09458 0.00012 -0.00525 0.01627 0.01090 3.10548 D27 -1.02526 -0.00020 -0.00906 0.02658 0.01767 -1.00759 D28 1.07597 -0.00023 -0.00662 0.02348 0.01730 1.09327 D29 0.99878 0.00015 0.00829 -0.02985 -0.02169 0.97708 D30 -2.07950 -0.00032 -0.01650 0.02406 0.00751 -2.07200 D31 3.13904 0.00003 -0.00077 -0.00662 -0.00750 3.13154 D32 0.06077 -0.00044 -0.02556 0.04728 0.02169 0.08246 D33 -1.03724 0.00085 0.00559 -0.01326 -0.00771 -1.04495 D34 2.16766 0.00038 -0.01920 0.04065 0.02149 2.18915 D35 -1.07364 -0.00003 -0.01584 0.05149 0.03564 -1.03800 D36 3.06548 0.00002 -0.02389 0.07424 0.05047 3.11595 D37 1.02717 0.00011 -0.02474 0.07674 0.05212 1.07929 D38 3.04841 0.00015 -0.00627 0.02240 0.01597 3.06438 D39 0.90435 0.00020 -0.01432 0.04514 0.03080 0.93515 D40 -1.13396 0.00030 -0.01516 0.04765 0.03244 -1.10151 D41 0.93648 -0.00027 -0.01226 0.04083 0.02816 0.96465 D42 -1.20758 -0.00023 -0.02031 0.06358 0.04299 -1.16459 D43 3.03730 -0.00013 -0.02115 0.06608 0.04464 3.08193 D44 -1.29150 0.00059 -0.00891 0.02982 0.02086 -1.27064 D45 0.87921 0.00023 -0.00913 0.02898 0.01992 0.89912 D46 2.91372 -0.00016 -0.01051 0.02557 0.01431 2.92803 D47 2.99026 0.00053 -0.00630 0.01961 0.01328 3.00354 D48 -1.12221 0.00017 -0.00652 0.01878 0.01233 -1.10988 D49 0.91230 -0.00022 -0.00791 0.01537 0.00673 0.91903 D50 0.85769 0.00070 -0.00793 0.03398 0.02606 0.88375 D51 3.02840 0.00034 -0.00815 0.03314 0.02512 3.05352 D52 -1.22027 -0.00005 -0.00954 0.02974 0.01951 -1.20076 D53 0.16577 -0.00045 0.01839 -0.05591 -0.03758 0.12819 D54 2.30423 -0.00050 0.02774 -0.08434 -0.05670 2.24753 D55 -1.90760 -0.00019 0.02849 -0.08025 -0.05185 -1.95945 D56 -1.93635 -0.00044 0.02461 -0.07543 -0.05082 -1.98717 D57 0.20211 -0.00048 0.03396 -0.10386 -0.06994 0.13217 D58 2.27347 -0.00017 0.03471 -0.09977 -0.06509 2.20838 D59 2.29374 -0.00055 0.02414 -0.07977 -0.05562 2.23812 D60 -1.85099 -0.00060 0.03349 -0.10820 -0.07473 -1.92572 D61 0.22037 -0.00029 0.03424 -0.10411 -0.06988 0.15049 D62 0.12949 -0.00003 0.01486 -0.05074 -0.03593 0.09356 D63 -1.97218 -0.00042 0.02242 -0.07999 -0.05740 -2.02959 D64 2.25626 -0.00106 0.01799 -0.08104 -0.06262 2.19364 D65 2.27205 -0.00001 0.01549 -0.05254 -0.03714 2.23491 D66 0.17038 -0.00040 0.02305 -0.08179 -0.05861 0.11177 D67 -1.88436 -0.00104 0.01862 -0.08284 -0.06383 -1.94819 D68 -1.99621 0.00056 0.01522 -0.04834 -0.03328 -2.02949 D69 2.18530 0.00016 0.02278 -0.07760 -0.05475 2.13055 D70 0.13057 -0.00048 0.01835 -0.07865 -0.05997 0.07059 D71 -2.15915 -0.00079 -0.00285 -0.05030 -0.05278 -2.21193 D72 0.86036 0.00353 0.04609 0.07091 0.11726 0.97762 D73 2.02106 -0.00146 -0.00571 -0.04882 -0.05451 1.96655 D74 -1.24262 0.00286 0.04323 0.07239 0.11553 -1.12709 D75 -0.05782 -0.00144 -0.00592 -0.04766 -0.05330 -0.11112 D76 2.96169 0.00288 0.04302 0.07354 0.11674 3.07843 D77 1.89085 0.00309 -0.02398 0.17636 0.15226 2.04311 D78 -1.12351 -0.00206 -0.06757 -0.03779 -0.10501 -1.22852 D79 -0.16681 0.00230 -0.02508 0.18081 0.15585 -0.01096 D80 3.10201 -0.00286 -0.06868 -0.03334 -0.10142 3.00059 D81 -2.29036 0.00277 -0.02680 0.18516 0.15852 -2.13184 D82 0.97846 -0.00239 -0.07039 -0.02899 -0.09874 0.87972 D83 0.13846 -0.00343 0.02240 -0.22325 -0.20051 -0.06205 D84 -3.11761 0.00100 0.06162 -0.03105 0.03138 -3.08624 D85 -0.04840 0.00302 -0.01005 0.16947 0.15940 0.11100 D86 -3.07894 -0.00083 -0.05463 0.05896 0.00478 -3.07416 Item Value Threshold Converged? Maximum Force 0.003684 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.196920 0.001800 NO RMS Displacement 0.035493 0.001200 NO Predicted change in Energy=-3.251400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250021 -1.036593 0.421694 2 6 0 -0.962367 -1.331006 -0.315463 3 6 0 -1.272965 1.155662 0.380649 4 6 0 -2.386329 0.230761 0.824836 5 1 0 -2.962679 -1.826675 0.646292 6 1 0 -3.260325 0.608797 1.349703 7 6 0 -0.891826 -0.412790 -1.567733 8 1 0 0.102228 -0.504531 -2.029353 9 1 0 -1.607956 -0.774437 -2.313292 10 6 0 -1.187978 1.062118 -1.171278 11 1 0 -0.410088 1.736229 -1.548741 12 1 0 -2.138083 1.405598 -1.594434 13 1 0 -1.402834 2.190194 0.709008 14 1 0 -0.853748 -2.381306 -0.599818 15 6 0 0.048589 0.583831 0.979254 16 1 0 0.068503 0.769626 2.059931 17 6 0 0.205058 -0.908872 0.643236 18 1 0 0.199500 -1.559244 1.523608 19 6 0 1.564122 -1.010835 -0.018270 20 6 0 1.293623 1.225795 0.385610 21 8 0 2.146357 0.245173 -0.089633 22 8 0 1.593292 2.377508 0.340635 23 8 0 2.174014 -1.982475 -0.332210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512657 0.000000 3 C 2.400480 2.600877 0.000000 4 C 1.336895 2.401472 1.514042 0.000000 5 H 1.087454 2.274183 3.438028 2.144085 0.000000 6 H 2.142247 3.437473 2.277658 1.087320 2.552431 7 C 2.488301 1.554438 2.530119 2.893455 3.345057 8 H 3.438575 2.180332 3.233498 3.857456 4.277943 9 H 2.821546 2.172067 3.330889 3.385873 3.420763 10 C 2.840789 2.551542 1.557064 2.472180 3.846850 11 H 3.867365 3.351704 2.191840 3.435962 4.901855 12 H 3.168848 3.241462 2.170679 2.700877 4.018507 13 H 3.348496 3.693562 1.093134 2.195463 4.309558 14 H 2.191192 1.093520 3.694213 3.346841 2.511573 15 C 2.867099 2.522881 1.559431 2.465224 3.871581 16 H 3.364788 3.334344 2.183702 2.800364 4.234055 17 C 2.468361 1.568497 2.552609 2.836729 3.298019 18 H 2.736335 2.187284 3.293209 3.221632 3.292503 19 C 3.839520 2.563977 3.591923 4.225926 4.647490 20 C 4.204416 3.481124 2.567551 3.837324 5.244200 21 O 4.607875 3.492779 3.569583 4.624035 5.562049 22 O 5.141373 4.551367 3.116078 4.547567 6.206888 23 O 4.586409 3.203370 4.715691 5.199413 5.231382 6 7 8 9 10 6 H 0.000000 7 C 3.894208 0.000000 8 H 4.895333 1.099843 0.000000 9 H 4.249846 1.095212 1.754480 0.000000 10 C 3.294763 1.555711 2.203478 2.203069 0.000000 11 H 4.218523 2.202434 2.348289 2.884939 1.096366 12 H 3.249963 2.204632 2.976027 2.355916 1.095325 13 H 2.522217 3.495741 4.126182 4.238562 2.203223 14 H 4.304993 2.193938 2.545534 2.467154 3.506487 15 C 3.329680 2.892192 3.199863 3.928090 2.526390 16 H 3.407549 3.934500 4.283324 4.931504 3.479226 17 C 3.848545 2.517466 2.704958 3.470757 3.019572 18 H 4.086690 3.473001 3.707481 4.313307 4.007374 19 C 5.269710 2.964822 2.537308 3.922383 3.633265 20 C 4.695594 3.358079 3.200859 4.438937 2.934116 21 O 5.606792 3.442128 2.915996 4.480974 3.599326 22 O 5.263474 4.195646 4.018242 5.217862 3.428060 23 O 6.251045 3.659208 3.058907 4.437042 4.612654 11 12 13 14 15 11 H 0.000000 12 H 1.759935 0.000000 13 H 2.507800 2.542052 0.000000 14 H 4.248692 4.120609 4.786767 0.000000 15 C 2.815877 3.475731 2.181757 3.478466 0.000000 16 H 3.766416 4.316002 2.451090 4.225304 1.096713 17 C 3.489947 3.981740 3.491970 2.198708 1.538036 18 H 4.546545 4.896608 4.158044 2.508796 2.216273 19 C 3.712978 4.693587 4.424742 2.839451 2.415544 20 C 2.627716 3.966044 2.881932 4.312012 1.521393 21 O 3.299644 4.686943 4.125250 4.019864 2.378621 22 O 2.827457 4.314193 3.024493 5.433118 2.451779 23 O 4.688954 5.627293 5.593670 3.065619 3.580963 16 17 18 19 20 16 H 0.000000 17 C 2.200688 0.000000 18 H 2.393415 1.094563 0.000000 19 C 3.118627 1.514939 2.130806 0.000000 20 C 2.124231 2.410010 3.201341 2.288843 0.000000 21 O 3.035318 2.374354 3.106239 1.386234 1.383702 22 O 2.804684 3.580372 4.340519 3.407423 1.190911 23 O 4.210650 2.445589 2.742607 1.189375 3.403433 21 22 23 21 O 0.000000 22 O 2.244519 0.000000 23 O 2.240987 4.449653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283039 -0.906995 -0.565285 2 6 0 1.009319 -1.353527 0.117634 3 6 0 1.232089 1.219001 -0.193872 4 6 0 2.374391 0.410679 -0.771873 5 1 0 3.021220 -1.629093 -0.906195 6 1 0 3.232757 0.893518 -1.232675 7 6 0 0.912906 -0.638275 1.494367 8 1 0 -0.075466 -0.832835 1.935865 9 1 0 1.644115 -1.083759 2.177278 10 6 0 1.156969 0.888914 1.325947 11 1 0 0.358196 1.471082 1.800352 12 1 0 2.096627 1.196819 1.797090 13 1 0 1.325251 2.295137 -0.361776 14 1 0 0.937742 -2.437856 0.239675 15 6 0 -0.071775 0.699306 -0.873344 16 1 0 -0.102622 1.045643 -1.913479 17 6 0 -0.175890 -0.831529 -0.767228 18 1 0 -0.151952 -1.340664 -1.735875 19 6 0 -1.527853 -1.078945 -0.130032 20 6 0 -1.335397 1.200990 -0.190547 21 8 0 -2.152208 0.131093 0.130036 22 8 0 -1.673914 2.321681 0.027917 23 8 0 -2.102961 -2.107237 0.032689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852388 0.9088600 0.6762572 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.5803428019 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.39D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.012464 -0.000036 -0.014323 Ang= -2.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753367741 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001967412 -0.004960555 0.004481857 2 6 0.001746480 0.002251201 0.000922180 3 6 0.001596764 -0.001688256 -0.000072904 4 6 -0.004498904 0.004196611 -0.003935132 5 1 -0.000525468 0.000871871 -0.001216790 6 1 0.000981188 -0.000406486 0.001068781 7 6 -0.001007029 -0.000958918 -0.004414449 8 1 -0.002156415 0.000373520 -0.000094312 9 1 0.000016233 0.001118180 0.000303744 10 6 0.000330006 -0.000243672 0.001105449 11 1 -0.000519063 -0.000203164 0.000380305 12 1 0.000757257 -0.000914334 -0.000039085 13 1 -0.001035993 -0.000550465 -0.000404845 14 1 0.000024562 0.000364652 0.000838098 15 6 0.000913929 0.001226289 0.000537722 16 1 0.000154214 0.000043972 -0.001011624 17 6 -0.009058043 -0.001246999 -0.005902781 18 1 0.001166341 0.000572675 -0.000687708 19 6 0.002689924 0.005548698 0.019833571 20 6 -0.000628220 -0.007460161 0.008355671 21 8 0.001175373 0.002215663 -0.008439234 22 8 0.001667609 0.013894852 -0.001478830 23 8 0.004241844 -0.014045175 -0.010129685 ------------------------------------------------------------------- Cartesian Forces: Max 0.019833571 RMS 0.004551189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016322711 RMS 0.002136800 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.25D-04 DEPred=-3.25D-03 R= 3.85D-02 Trust test= 3.85D-02 RLast= 5.67D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.00471 0.00619 0.00678 0.00841 Eigenvalues --- 0.01196 0.02095 0.02193 0.02801 0.03107 Eigenvalues --- 0.03594 0.03800 0.04192 0.04413 0.04747 Eigenvalues --- 0.04929 0.04940 0.05035 0.05138 0.05501 Eigenvalues --- 0.05656 0.06516 0.07401 0.07647 0.07907 Eigenvalues --- 0.08068 0.08591 0.09186 0.09659 0.10665 Eigenvalues --- 0.12430 0.15526 0.15747 0.15956 0.19046 Eigenvalues --- 0.21513 0.23606 0.24328 0.24844 0.24928 Eigenvalues --- 0.25484 0.26175 0.26503 0.27562 0.28308 Eigenvalues --- 0.29014 0.29399 0.31686 0.34549 0.36741 Eigenvalues --- 0.37214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37284 0.37523 0.38165 Eigenvalues --- 0.47147 0.80161 0.88358 RFO step: Lambda=-1.85152830D-03 EMin= 3.48579675D-03 Quartic linear search produced a step of -0.48644. Iteration 1 RMS(Cart)= 0.02669507 RMS(Int)= 0.00107645 Iteration 2 RMS(Cart)= 0.00094047 RMS(Int)= 0.00045056 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00045056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85851 0.00017 -0.00077 0.00835 0.00772 2.86623 R2 2.52637 0.00089 -0.00051 0.00814 0.00779 2.53415 R3 2.05499 -0.00054 -0.00073 -0.00158 -0.00231 2.05268 R4 2.93746 0.00231 -0.00097 0.00236 0.00133 2.93879 R5 2.06645 -0.00057 -0.00016 -0.00296 -0.00312 2.06333 R6 2.96403 0.00006 0.00722 -0.01793 -0.01074 2.95329 R7 2.86113 -0.00024 -0.00144 0.00914 0.00769 2.86882 R8 2.94243 -0.00027 0.00231 -0.00787 -0.00552 2.93691 R9 2.06572 -0.00052 -0.00044 -0.00247 -0.00291 2.06281 R10 2.94690 0.00215 -0.00076 0.00545 0.00463 2.95153 R11 2.05474 -0.00041 -0.00073 -0.00120 -0.00194 2.05280 R12 2.07840 -0.00194 -0.00282 -0.00256 -0.00538 2.07303 R13 2.06965 -0.00059 -0.00097 -0.00230 -0.00327 2.06638 R14 2.93987 -0.00058 -0.00228 -0.00055 -0.00286 2.93701 R15 2.07183 -0.00062 -0.00108 -0.00230 -0.00339 2.06844 R16 2.06986 -0.00093 0.00003 -0.00465 -0.00461 2.06525 R17 2.07249 -0.00099 -0.00051 -0.00356 -0.00406 2.06842 R18 2.90647 0.00296 0.00045 0.00140 0.00192 2.90839 R19 2.87502 0.00197 0.00357 -0.00013 0.00272 2.87774 R20 2.06842 -0.00090 -0.00118 -0.00270 -0.00388 2.06454 R21 2.86282 0.00370 0.00042 0.00799 0.00920 2.87202 R22 2.61960 0.00587 0.00831 0.01064 0.01924 2.63884 R23 2.24759 0.01632 0.00633 0.01104 0.01737 2.26496 R24 2.61482 0.00531 0.00409 0.01436 0.01786 2.63267 R25 2.25050 0.01391 0.00555 0.01043 0.01598 2.26648 A1 2.00232 -0.00019 -0.00044 -0.00486 -0.00581 1.99651 A2 2.11426 0.00046 -0.00100 0.00879 0.00660 2.12086 A3 2.16476 -0.00019 0.00188 0.00023 0.00093 2.16569 A4 1.89257 -0.00020 0.00584 0.00117 0.00693 1.89951 A5 1.98037 -0.00055 -0.00519 -0.00274 -0.00802 1.97235 A6 1.85807 -0.00011 -0.01006 -0.00014 -0.01013 1.84794 A7 1.93196 -0.00003 0.00165 0.00371 0.00547 1.93743 A8 1.87512 0.00173 0.00824 0.00618 0.01444 1.88956 A9 1.92144 -0.00070 -0.00025 -0.00773 -0.00809 1.91336 A10 1.87114 -0.00089 -0.00796 0.00157 -0.00649 1.86465 A11 1.98520 -0.00082 -0.00385 -0.00610 -0.01003 1.97516 A12 1.86143 0.00090 0.00334 0.00711 0.01047 1.87190 A13 1.94200 0.00013 0.00099 -0.00942 -0.00846 1.93354 A14 1.89052 0.00112 0.00786 -0.00112 0.00679 1.89732 A15 1.90965 -0.00031 0.00013 0.00863 0.00876 1.91841 A16 1.99947 -0.00025 -0.00150 -0.00092 -0.00298 1.99649 A17 2.16170 0.00016 0.00303 0.00050 0.00252 2.16422 A18 2.11802 0.00020 -0.00051 0.00587 0.00435 2.12237 A19 1.90696 0.00076 -0.00146 0.00260 0.00121 1.90818 A20 1.90042 0.00114 0.00723 0.00385 0.01110 1.91152 A21 1.92419 -0.00157 -0.00361 -0.00359 -0.00735 1.91684 A22 1.85221 -0.00036 -0.00170 0.00513 0.00335 1.85557 A23 1.93702 -0.00005 -0.00343 0.00169 -0.00155 1.93547 A24 1.94128 0.00018 0.00314 -0.00917 -0.00605 1.93522 A25 1.89795 0.00140 0.00010 0.00630 0.00637 1.90432 A26 1.92297 -0.00034 0.00602 -0.00061 0.00536 1.92833 A27 1.89533 -0.00032 -0.00319 -0.00719 -0.01032 1.88501 A28 1.93919 -0.00012 0.00265 0.00069 0.00345 1.94264 A29 1.94333 -0.00097 -0.00511 -0.00434 -0.00956 1.93377 A30 1.86464 0.00030 -0.00059 0.00481 0.00423 1.86887 A31 1.90871 0.00027 0.00088 0.00282 0.00374 1.91244 A32 1.93717 -0.00178 -0.00136 -0.01160 -0.01288 1.92430 A33 1.97035 0.00044 0.00030 0.00476 0.00502 1.97537 A34 1.95827 0.00058 0.00061 -0.00080 -0.00026 1.95801 A35 1.87355 -0.00106 -0.00316 0.00240 -0.00085 1.87269 A36 1.81421 0.00163 0.00273 0.00289 0.00566 1.81987 A37 1.89549 0.00026 -0.00329 0.01242 0.00907 1.90456 A38 1.90490 -0.00036 -0.00795 -0.00190 -0.00963 1.89527 A39 1.96352 0.00133 0.01350 -0.00530 0.00769 1.97121 A40 1.98279 0.00029 0.00310 -0.01115 -0.00835 1.97443 A41 1.82553 -0.00003 -0.00207 0.00307 0.00174 1.82727 A42 1.89207 -0.00142 -0.00235 0.00261 0.00005 1.89212 A43 1.91590 -0.00055 -0.00160 -0.00184 -0.00122 1.91467 A44 2.25269 -0.00118 0.00194 -0.00601 -0.00443 2.24826 A45 2.10741 0.00233 -0.00018 0.01278 0.01215 2.11956 A46 1.91697 -0.00070 -0.00176 0.00205 0.00181 1.91878 A47 2.25071 -0.00095 -0.00090 -0.00893 -0.00757 2.24314 A48 2.11452 0.00175 0.00002 0.00328 0.00555 2.12007 A49 1.94507 -0.00018 -0.00115 -0.00321 -0.00368 1.94139 D1 -1.02855 -0.00006 0.00635 0.02286 0.02916 -0.99939 D2 3.10053 0.00051 0.00349 0.01909 0.02252 3.12306 D3 0.98436 0.00180 0.01353 0.03052 0.04408 1.02844 D4 2.17570 -0.00135 -0.00223 -0.04788 -0.05021 2.12549 D5 0.02159 -0.00078 -0.00509 -0.05164 -0.05685 -0.03525 D6 -2.09458 0.00050 0.00495 -0.04022 -0.03529 -2.12987 D7 0.07369 -0.00154 -0.00927 -0.05021 -0.05933 0.01436 D8 3.12015 -0.00029 0.00518 0.01460 0.01991 3.14005 D9 -3.13261 -0.00018 -0.00049 0.02319 0.02259 -3.11002 D10 -0.08616 0.00107 0.01396 0.08800 0.10183 0.01567 D11 2.99391 0.00056 -0.02009 0.03947 0.01938 3.01329 D12 -1.27347 0.00118 -0.01894 0.04913 0.03025 -1.24322 D13 0.86072 0.00115 -0.01261 0.03797 0.02523 0.88596 D14 -1.10632 -0.00029 -0.02145 0.03931 0.01778 -1.08854 D15 0.90948 0.00032 -0.02030 0.04897 0.02866 0.93814 D16 3.04368 0.00029 -0.01397 0.03781 0.02364 3.06732 D17 0.99214 -0.00009 -0.01555 0.03589 0.02023 1.01237 D18 3.00794 0.00052 -0.01440 0.04555 0.03110 3.03905 D19 -1.14105 0.00049 -0.00807 0.03439 0.02608 -1.11496 D20 -1.02431 -0.00075 -0.01792 0.01258 -0.00505 -1.02936 D21 1.14581 -0.00045 -0.02121 0.00560 -0.01574 1.13006 D22 -3.03652 -0.00163 -0.02103 0.00417 -0.01735 -3.05386 D23 1.00036 -0.00020 -0.01229 0.01684 0.00484 1.00520 D24 -3.11271 0.00010 -0.01558 0.00986 -0.00585 -3.11857 D25 -1.01185 -0.00108 -0.01540 0.00843 -0.00746 -1.01931 D26 3.10548 0.00041 -0.00530 0.02061 0.01558 3.12106 D27 -1.00759 0.00071 -0.00859 0.01363 0.00488 -1.00271 D28 1.09327 -0.00047 -0.00841 0.01221 0.00328 1.09655 D29 0.97708 0.00141 0.01055 0.03050 0.04119 1.01827 D30 -2.07200 0.00020 -0.00365 -0.03220 -0.03585 -2.10785 D31 3.13154 0.00038 0.00365 0.01557 0.01938 -3.13226 D32 0.08246 -0.00083 -0.01055 -0.04713 -0.05765 0.02481 D33 -1.04495 0.00012 0.00375 0.02755 0.03138 -1.01357 D34 2.18915 -0.00110 -0.01045 -0.03515 -0.04565 2.14350 D35 -1.03800 -0.00058 -0.01734 0.02579 0.00865 -1.02935 D36 3.11595 -0.00113 -0.02455 0.02125 -0.00326 3.11269 D37 1.07929 -0.00111 -0.02535 0.01997 -0.00534 1.07395 D38 3.06438 0.00098 -0.00777 0.03848 0.03086 3.09525 D39 0.93515 0.00044 -0.01498 0.03394 0.01896 0.95411 D40 -1.10151 0.00046 -0.01578 0.03267 0.01688 -1.08463 D41 0.96465 0.00057 -0.01370 0.03430 0.02087 0.98552 D42 -1.16459 0.00002 -0.02091 0.02977 0.00897 -1.15562 D43 3.08193 0.00004 -0.02171 0.02849 0.00689 3.08883 D44 -1.27064 0.00069 -0.01015 0.02842 0.01827 -1.25237 D45 0.89912 0.00040 -0.00969 0.02141 0.01176 0.91088 D46 2.92803 0.00155 -0.00696 0.02041 0.01353 2.94155 D47 3.00354 0.00072 -0.00646 0.02354 0.01710 3.02064 D48 -1.10988 0.00043 -0.00600 0.01653 0.01059 -1.09929 D49 0.91903 0.00159 -0.00327 0.01554 0.01235 0.93138 D50 0.88375 0.00007 -0.01268 0.03052 0.01788 0.90163 D51 3.05352 -0.00022 -0.01222 0.02351 0.01136 3.06488 D52 -1.20076 0.00093 -0.00949 0.02251 0.01313 -1.18763 D53 0.12819 -0.00063 0.01828 -0.04949 -0.03119 0.09700 D54 2.24753 -0.00020 0.02758 -0.04566 -0.01799 2.22954 D55 -1.95945 -0.00054 0.02522 -0.04200 -0.01669 -1.97614 D56 -1.98717 -0.00050 0.02472 -0.05148 -0.02679 -2.01397 D57 0.13217 -0.00007 0.03402 -0.04765 -0.01359 0.11857 D58 2.20838 -0.00041 0.03166 -0.04399 -0.01229 2.19608 D59 2.23812 -0.00013 0.02705 -0.05312 -0.02613 2.21199 D60 -1.92572 0.00030 0.03635 -0.04928 -0.01293 -1.93865 D61 0.15049 -0.00004 0.03399 -0.04562 -0.01163 0.13886 D62 0.09356 0.00008 0.01748 -0.03178 -0.01442 0.07914 D63 -2.02959 0.00017 0.02792 -0.03089 -0.00308 -2.03266 D64 2.19364 0.00175 0.03046 -0.03011 0.00015 2.19379 D65 2.23491 -0.00044 0.01807 -0.03719 -0.01911 2.21581 D66 0.11177 -0.00036 0.02851 -0.03629 -0.00776 0.10401 D67 -1.94819 0.00122 0.03105 -0.03551 -0.00454 -1.95273 D68 -2.02949 -0.00048 0.01619 -0.03309 -0.01699 -2.04648 D69 2.13055 -0.00040 0.02663 -0.03219 -0.00564 2.12490 D70 0.07059 0.00119 0.02917 -0.03141 -0.00242 0.06817 D71 -2.21193 0.00152 0.02567 0.03835 0.06415 -2.14777 D72 0.97762 -0.00084 -0.05704 0.12594 0.06883 1.04645 D73 1.96655 0.00163 0.02651 0.03031 0.05697 2.02352 D74 -1.12709 -0.00074 -0.05620 0.11790 0.06165 -1.06544 D75 -0.11112 0.00063 0.02593 0.02870 0.05485 -0.05627 D76 3.07843 -0.00173 -0.05678 0.11629 0.05953 3.13795 D77 2.04311 -0.00159 -0.07406 0.03982 -0.03423 2.00887 D78 -1.22852 0.00404 0.05108 0.08519 0.13585 -1.09267 D79 -0.01096 -0.00256 -0.07581 0.02581 -0.05021 -0.06117 D80 3.00059 0.00306 0.04933 0.07118 0.11988 3.12047 D81 -2.13184 -0.00216 -0.07711 0.03585 -0.04142 -2.17326 D82 0.87972 0.00347 0.04803 0.08122 0.12867 1.00839 D83 -0.06205 0.00320 0.09753 -0.00794 0.08954 0.02749 D84 -3.08624 -0.00160 -0.01526 -0.04739 -0.06444 3.13251 D85 0.11100 -0.00246 -0.07754 -0.01379 -0.09160 0.01940 D86 -3.07416 -0.00039 -0.00232 -0.09376 -0.09630 3.11272 Item Value Threshold Converged? Maximum Force 0.016323 0.000450 NO RMS Force 0.002137 0.000300 NO Maximum Displacement 0.189491 0.001800 NO RMS Displacement 0.026713 0.001200 NO Predicted change in Energy=-2.245743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238434 -1.045088 0.444133 2 6 0 -0.953259 -1.330436 -0.309134 3 6 0 -1.267924 1.154155 0.368000 4 6 0 -2.396811 0.237198 0.803276 5 1 0 -2.962442 -1.828509 0.648975 6 1 0 -3.258831 0.613869 1.346486 7 6 0 -0.902315 -0.428289 -1.574837 8 1 0 0.078968 -0.530615 -2.054438 9 1 0 -1.638413 -0.779032 -2.303426 10 6 0 -1.174774 1.049983 -1.179849 11 1 0 -0.393341 1.714285 -1.562152 12 1 0 -2.123061 1.395243 -1.599304 13 1 0 -1.412559 2.190628 0.678454 14 1 0 -0.838748 -2.383444 -0.574154 15 6 0 0.050730 0.592042 0.988201 16 1 0 0.053441 0.770876 2.068052 17 6 0 0.206631 -0.900341 0.645886 18 1 0 0.190381 -1.546576 1.526620 19 6 0 1.577414 -1.006146 -0.001864 20 6 0 1.305184 1.240863 0.418643 21 8 0 2.141946 0.265639 -0.119536 22 8 0 1.624228 2.396805 0.440909 23 8 0 2.140076 -1.980583 -0.414709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516743 0.000000 3 C 2.405069 2.594363 0.000000 4 C 1.341016 2.403908 1.518112 0.000000 5 H 1.086230 2.280979 3.441892 2.147298 0.000000 6 H 2.146530 3.440503 2.283212 1.086295 2.557260 7 C 2.498378 1.555143 2.532275 2.886488 3.339173 8 H 3.446431 2.179746 3.243574 3.858179 4.271199 9 H 2.824870 2.179606 3.318281 3.355515 3.401635 10 C 2.856223 2.544329 1.554144 2.467140 3.850463 11 H 3.878619 3.339744 2.191832 3.433792 4.903137 12 H 3.184989 3.234548 2.158626 2.681118 4.018941 13 H 3.347661 3.685672 1.091593 2.190940 4.307721 14 H 2.187973 1.091867 3.685981 3.345540 2.512782 15 C 2.866439 2.527250 1.561880 2.480034 3.879864 16 H 3.344777 3.328659 2.187027 2.808596 4.226835 17 C 2.457641 1.562815 2.544108 2.845467 3.302201 18 H 2.705995 2.173619 3.280701 3.224692 3.284820 19 C 3.842022 2.569803 3.591608 4.241300 4.659417 20 C 4.217043 3.498829 2.575067 3.854875 5.261818 21 O 4.606892 3.487649 3.557297 4.631707 5.570533 22 O 5.173664 4.593291 3.148656 4.578643 6.239720 23 O 4.558960 3.162682 4.696135 5.194746 5.214427 6 7 8 9 10 6 H 0.000000 7 C 3.895304 0.000000 8 H 4.900717 1.096998 0.000000 9 H 4.229395 1.093482 1.753027 0.000000 10 C 3.303916 1.554200 2.198878 2.196060 0.000000 11 H 4.228726 2.202235 2.346273 2.883803 1.094573 12 H 3.252414 2.194559 2.960575 2.336266 1.092884 13 H 2.518165 3.492334 4.135034 4.214438 2.193377 14 H 4.304596 2.197279 2.542915 2.490780 3.502599 15 C 3.328969 2.918653 3.243271 3.945612 2.532195 16 H 3.393591 3.952481 4.323130 4.937044 3.483572 17 C 3.846180 2.526699 2.728506 3.480998 3.007549 18 H 4.073946 3.473267 3.724052 4.313103 3.991333 19 C 5.275582 2.992861 2.585445 3.961100 3.631784 20 C 4.699388 3.410731 3.279919 4.489365 2.956655 21 O 5.607038 3.444846 2.938323 4.489079 3.569327 22 O 5.276665 4.292762 4.145403 5.316215 3.503598 23 O 6.243492 3.607168 3.006540 4.391806 4.556095 11 12 13 14 15 11 H 0.000000 12 H 1.759290 0.000000 13 H 2.507194 2.515080 0.000000 14 H 4.238621 4.120542 4.777072 0.000000 15 C 2.821512 3.473569 2.189209 3.476440 0.000000 16 H 3.777302 4.310046 2.468974 4.210343 1.094562 17 C 3.474430 3.967121 3.489545 2.186529 1.539055 18 H 4.529288 4.876239 4.153973 2.484493 2.209769 19 C 3.703933 4.691695 4.429688 2.839420 2.421817 20 C 2.651917 3.981056 2.890620 4.326395 1.522833 21 O 3.256899 4.653601 4.120301 4.013583 2.388892 22 O 2.923811 4.382667 3.053034 5.472420 2.456134 23 O 4.624595 5.565411 5.587058 3.010168 3.598878 16 17 18 19 20 16 H 0.000000 17 C 2.199770 0.000000 18 H 2.383796 1.092509 0.000000 19 C 3.124877 1.519810 2.133586 0.000000 20 C 2.123275 2.417273 3.200033 2.302170 0.000000 21 O 3.066375 2.385544 3.130903 1.396416 1.393151 22 O 2.785428 3.594825 4.334159 3.431955 1.199369 23 O 4.253078 2.455605 2.785396 1.198564 3.430632 21 22 23 21 O 0.000000 22 O 2.263625 0.000000 23 O 2.265534 4.489956 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297336 -0.833455 -0.618032 2 6 0 1.038430 -1.331373 0.065886 3 6 0 1.196024 1.250135 -0.138321 4 6 0 2.374573 0.500394 -0.732943 5 1 0 3.065680 -1.519641 -0.962549 6 1 0 3.207413 1.023116 -1.194652 7 6 0 0.943937 -0.683932 1.476687 8 1 0 -0.025124 -0.933094 1.926402 9 1 0 1.706260 -1.117780 2.129636 10 6 0 1.122851 0.855757 1.363170 11 1 0 0.305955 1.388749 1.859851 12 1 0 2.052090 1.174758 1.841865 13 1 0 1.274867 2.333034 -0.250969 14 1 0 0.990261 -2.420238 0.130903 15 6 0 -0.091493 0.732943 -0.855455 16 1 0 -0.114448 1.108060 -1.883475 17 6 0 -0.153673 -0.803706 -0.796001 18 1 0 -0.105963 -1.273525 -1.781176 19 6 0 -1.509827 -1.111231 -0.182734 20 6 0 -1.377952 1.187155 -0.178894 21 8 0 -2.149350 0.079840 0.167035 22 8 0 -1.766648 2.305525 0.012554 23 8 0 -2.008779 -2.177808 0.040908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2709721 0.9080193 0.6733678 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4941380294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.55D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.012056 -0.000186 -0.013656 Ang= -2.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755141232 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042149 0.003113470 -0.001793115 2 6 -0.000449526 0.000007370 0.001010811 3 6 -0.000719077 -0.001388903 0.000053562 4 6 0.002415865 -0.002055213 0.000282527 5 1 0.000183547 -0.000283564 0.000371284 6 1 -0.000192184 0.000375303 -0.000282283 7 6 -0.000044229 -0.000055502 -0.001101018 8 1 -0.000689343 -0.000233145 -0.000400836 9 1 -0.000584968 -0.000420000 0.000251310 10 6 -0.000513232 -0.001223654 0.000932975 11 1 0.000494916 0.000627272 0.000043472 12 1 -0.000130014 0.000550059 -0.001215393 13 1 -0.000099043 0.000497177 0.000561083 14 1 0.000146268 -0.000550962 -0.000278593 15 6 -0.000076055 -0.000002238 -0.001363541 16 1 -0.000201092 0.000693769 0.000037830 17 6 -0.000636806 0.000126639 -0.000306034 18 1 0.000886164 -0.000245832 0.000855101 19 6 -0.000518250 -0.000093380 -0.003311700 20 6 0.003632124 0.001901141 0.007266851 21 8 -0.001386617 -0.000882275 -0.000415956 22 8 -0.001449584 -0.002566855 -0.002972490 23 8 -0.000111013 0.002109325 0.001774152 ------------------------------------------------------------------- Cartesian Forces: Max 0.007266851 RMS 0.001470052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002914567 RMS 0.000617506 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.77D-03 DEPred=-2.25D-03 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 1.2000D+00 1.2057D+00 Trust test= 7.90D-01 RLast= 4.02D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00553 0.00631 0.00831 0.00846 Eigenvalues --- 0.01429 0.02094 0.02257 0.02804 0.03089 Eigenvalues --- 0.03760 0.03874 0.04209 0.04484 0.04738 Eigenvalues --- 0.04967 0.05006 0.05034 0.05190 0.05491 Eigenvalues --- 0.05638 0.06437 0.07351 0.07671 0.07864 Eigenvalues --- 0.08012 0.08669 0.09113 0.09601 0.10567 Eigenvalues --- 0.12393 0.15302 0.15987 0.16009 0.19037 Eigenvalues --- 0.21989 0.24097 0.24224 0.24959 0.25209 Eigenvalues --- 0.25801 0.26086 0.26497 0.27551 0.28476 Eigenvalues --- 0.29020 0.29416 0.31667 0.34627 0.36736 Eigenvalues --- 0.37209 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37261 0.37288 0.37463 0.38082 Eigenvalues --- 0.47521 0.80199 0.89149 RFO step: Lambda=-1.17489590D-03 EMin= 2.51380313D-03 Quartic linear search produced a step of -0.13763. Iteration 1 RMS(Cart)= 0.03704894 RMS(Int)= 0.00084072 Iteration 2 RMS(Cart)= 0.00096963 RMS(Int)= 0.00041461 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00041460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86623 -0.00120 -0.00106 0.00138 0.00037 2.86660 R2 2.53415 -0.00209 -0.00107 0.00244 0.00159 2.53574 R3 2.05268 0.00015 0.00032 -0.00193 -0.00161 2.05106 R4 2.93879 0.00022 -0.00018 -0.00155 -0.00176 2.93703 R5 2.06333 0.00061 0.00043 -0.00245 -0.00202 2.06131 R6 2.95329 0.00072 0.00148 -0.00869 -0.00727 2.94602 R7 2.86882 -0.00155 -0.00106 -0.00065 -0.00159 2.86723 R8 2.93691 0.00081 0.00076 -0.00112 -0.00041 2.93650 R9 2.06281 0.00064 0.00040 -0.00200 -0.00160 2.06121 R10 2.95153 0.00008 -0.00064 0.00117 0.00052 2.95204 R11 2.05280 0.00014 0.00027 -0.00180 -0.00154 2.05126 R12 2.07303 -0.00042 0.00074 -0.00446 -0.00372 2.06930 R13 2.06638 0.00036 0.00045 -0.00231 -0.00186 2.06452 R14 2.93701 0.00027 0.00039 -0.00024 0.00006 2.93707 R15 2.06844 0.00072 0.00047 -0.00206 -0.00159 2.06685 R16 2.06525 0.00075 0.00064 -0.00273 -0.00209 2.06316 R17 2.06842 0.00015 0.00056 -0.00333 -0.00278 2.06565 R18 2.90839 0.00021 -0.00026 -0.00035 -0.00126 2.90713 R19 2.87774 -0.00038 -0.00037 0.00088 0.00066 2.87840 R20 2.06454 0.00082 0.00053 -0.00111 -0.00057 2.06397 R21 2.87202 -0.00042 -0.00127 0.00867 0.00698 2.87901 R22 2.63884 -0.00151 -0.00265 0.00788 0.00549 2.64434 R23 2.26496 -0.00238 -0.00239 0.01279 0.01040 2.27535 R24 2.63267 -0.00071 -0.00246 0.00960 0.00774 2.64041 R25 2.26648 -0.00291 -0.00220 0.01109 0.00889 2.27537 A1 1.99651 0.00044 0.00080 -0.00227 -0.00172 1.99479 A2 2.12086 -0.00035 -0.00091 0.00354 0.00284 2.12370 A3 2.16569 -0.00008 -0.00013 -0.00179 -0.00170 2.16399 A4 1.89951 -0.00042 -0.00095 -0.00831 -0.00935 1.89015 A5 1.97235 0.00045 0.00110 -0.00183 -0.00064 1.97171 A6 1.84794 -0.00066 0.00139 0.00479 0.00605 1.85399 A7 1.93743 -0.00045 -0.00075 -0.00244 -0.00320 1.93424 A8 1.88956 0.00104 -0.00199 0.00900 0.00693 1.89649 A9 1.91336 0.00008 0.00111 -0.00036 0.00093 1.91428 A10 1.86465 -0.00059 0.00089 0.00289 0.00378 1.86843 A11 1.97516 0.00022 0.00138 -0.00532 -0.00384 1.97133 A12 1.87190 -0.00022 -0.00144 -0.00232 -0.00396 1.86794 A13 1.93354 0.00009 0.00116 -0.00134 -0.00012 1.93342 A14 1.89732 0.00108 -0.00094 0.00653 0.00551 1.90283 A15 1.91841 -0.00054 -0.00121 0.00006 -0.00103 1.91738 A16 1.99649 0.00047 0.00041 -0.00108 -0.00086 1.99562 A17 2.16422 0.00004 -0.00035 -0.00021 -0.00037 2.16385 A18 2.12237 -0.00052 -0.00060 0.00174 0.00133 2.12370 A19 1.90818 0.00016 -0.00017 0.00306 0.00309 1.91126 A20 1.91152 -0.00005 -0.00153 -0.00009 -0.00147 1.91004 A21 1.91684 -0.00057 0.00101 -0.00594 -0.00550 1.91134 A22 1.85557 -0.00015 -0.00046 0.00250 0.00195 1.85752 A23 1.93547 0.00020 0.00021 0.00405 0.00437 1.93983 A24 1.93522 0.00042 0.00083 -0.00322 -0.00218 1.93305 A25 1.90432 0.00004 -0.00088 0.00738 0.00591 1.91023 A26 1.92833 -0.00017 -0.00074 -0.00340 -0.00394 1.92439 A27 1.88501 0.00039 0.00142 0.00160 0.00320 1.88821 A28 1.94264 0.00025 -0.00048 -0.00095 -0.00128 1.94136 A29 1.93377 -0.00028 0.00132 -0.00366 -0.00215 1.93162 A30 1.86887 -0.00023 -0.00058 -0.00115 -0.00184 1.86703 A31 1.91244 -0.00016 -0.00051 -0.00190 -0.00232 1.91012 A32 1.92430 -0.00069 0.00177 -0.01108 -0.00975 1.91455 A33 1.97537 0.00091 -0.00069 0.00833 0.00797 1.98334 A34 1.95801 0.00063 0.00004 0.00362 0.00373 1.96174 A35 1.87269 -0.00064 0.00012 -0.00409 -0.00404 1.86866 A36 1.81987 0.00000 -0.00078 0.00592 0.00517 1.82504 A37 1.90456 0.00021 -0.00125 0.01219 0.01054 1.91510 A38 1.89527 0.00008 0.00133 0.00213 0.00353 1.89879 A39 1.97121 0.00016 -0.00106 -0.00528 -0.00587 1.96534 A40 1.97443 -0.00016 0.00115 -0.01051 -0.00916 1.96527 A41 1.82727 -0.00034 -0.00024 -0.00047 -0.00096 1.82630 A42 1.89212 0.00005 -0.00001 0.00132 0.00127 1.89339 A43 1.91467 0.00015 0.00017 0.00188 0.00107 1.91574 A44 2.24826 0.00062 0.00061 -0.00707 -0.00707 2.24119 A45 2.11956 -0.00074 -0.00167 0.00768 0.00536 2.12492 A46 1.91878 -0.00030 -0.00025 0.00120 -0.00089 1.91790 A47 2.24314 0.00107 0.00104 -0.00102 -0.00274 2.24040 A48 2.12007 -0.00067 -0.00076 0.00574 0.00216 2.12222 A49 1.94139 0.00054 0.00051 -0.00337 -0.00178 1.93961 D1 -0.99939 -0.00079 -0.00401 0.00360 -0.00028 -0.99966 D2 3.12306 -0.00021 -0.00310 0.01415 0.01109 3.13415 D3 1.02844 -0.00013 -0.00607 0.01252 0.00634 1.03478 D4 2.12549 -0.00040 0.00691 -0.02945 -0.02242 2.10307 D5 -0.03525 0.00017 0.00782 -0.01889 -0.01105 -0.04631 D6 -2.12987 0.00026 0.00486 -0.02053 -0.01580 -2.14567 D7 0.01436 0.00017 0.00817 -0.03282 -0.02465 -0.01029 D8 3.14005 -0.00014 -0.00274 -0.00105 -0.00380 3.13626 D9 -3.11002 -0.00022 -0.00311 0.00113 -0.00197 -3.11199 D10 0.01567 -0.00053 -0.01401 0.03290 0.01888 0.03455 D11 3.01329 0.00008 -0.00267 0.05344 0.05059 3.06388 D12 -1.24322 -0.00004 -0.00416 0.05812 0.05386 -1.18936 D13 0.88596 0.00009 -0.00347 0.05023 0.04672 0.93267 D14 -1.08854 0.00005 -0.00245 0.04356 0.04111 -1.04743 D15 0.93814 -0.00007 -0.00394 0.04824 0.04438 0.98252 D16 3.06732 0.00006 -0.00325 0.04036 0.03723 3.10455 D17 1.01237 0.00053 -0.00278 0.04738 0.04473 1.05710 D18 3.03905 0.00042 -0.00428 0.05206 0.04800 3.08704 D19 -1.11496 0.00054 -0.00359 0.04418 0.04085 -1.07411 D20 -1.02936 0.00027 0.00069 0.03639 0.03711 -0.99225 D21 1.13006 0.00026 0.00217 0.03253 0.03480 1.16486 D22 -3.05386 0.00047 0.00239 0.03229 0.03507 -3.01880 D23 1.00520 -0.00006 -0.00067 0.03355 0.03274 1.03794 D24 -3.11857 -0.00007 0.00081 0.02970 0.03043 -3.08814 D25 -1.01931 0.00014 0.00103 0.02945 0.03070 -0.98861 D26 3.12106 0.00008 -0.00214 0.03591 0.03369 -3.12844 D27 -1.00271 0.00007 -0.00067 0.03206 0.03138 -0.97133 D28 1.09655 0.00028 -0.00045 0.03181 0.03165 1.12820 D29 1.01827 0.00004 -0.00567 0.01576 0.00999 1.02826 D30 -2.10785 0.00034 0.00493 -0.01515 -0.01031 -2.11816 D31 -3.13226 -0.00012 -0.00267 0.01276 0.01006 -3.12220 D32 0.02481 0.00018 0.00793 -0.01815 -0.01024 0.01457 D33 -1.01357 -0.00081 -0.00432 0.00790 0.00370 -1.00987 D34 2.14350 -0.00051 0.00628 -0.02300 -0.01661 2.12690 D35 -1.02935 0.00017 -0.00119 0.03805 0.03688 -0.99247 D36 3.11269 -0.00006 0.00045 0.03653 0.03714 -3.13336 D37 1.07395 0.00009 0.00073 0.03887 0.03966 1.11362 D38 3.09525 0.00023 -0.00425 0.04354 0.03920 3.13445 D39 0.95411 0.00000 -0.00261 0.04203 0.03946 0.99356 D40 -1.08463 0.00015 -0.00232 0.04436 0.04199 -1.04265 D41 0.98552 0.00014 -0.00287 0.04008 0.03699 1.02251 D42 -1.15562 -0.00008 -0.00123 0.03857 0.03724 -1.11838 D43 3.08883 0.00006 -0.00095 0.04090 0.03977 3.12859 D44 -1.25237 -0.00017 -0.00251 0.04699 0.04443 -1.20794 D45 0.91088 0.00005 -0.00162 0.04276 0.04101 0.95189 D46 2.94155 0.00016 -0.00186 0.04806 0.04597 2.98752 D47 3.02064 0.00010 -0.00235 0.04153 0.03931 3.05995 D48 -1.09929 0.00031 -0.00146 0.03731 0.03589 -1.06340 D49 0.93138 0.00042 -0.00170 0.04260 0.04085 0.97223 D50 0.90163 -0.00036 -0.00246 0.03901 0.03660 0.93823 D51 3.06488 -0.00015 -0.00156 0.03479 0.03319 3.09807 D52 -1.18763 -0.00004 -0.00181 0.04009 0.03815 -1.14949 D53 0.09700 -0.00012 0.00429 -0.06305 -0.05875 0.03825 D54 2.22954 -0.00014 0.00248 -0.06293 -0.06055 2.16899 D55 -1.97614 -0.00046 0.00230 -0.06740 -0.06508 -2.04122 D56 -2.01397 -0.00008 0.00369 -0.06558 -0.06180 -2.07577 D57 0.11857 -0.00010 0.00187 -0.06546 -0.06359 0.05498 D58 2.19608 -0.00042 0.00169 -0.06993 -0.06813 2.12795 D59 2.21199 -0.00028 0.00360 -0.06921 -0.06562 2.14637 D60 -1.93865 -0.00030 0.00178 -0.06910 -0.06741 -2.00606 D61 0.13886 -0.00062 0.00160 -0.07356 -0.07195 0.06691 D62 0.07914 0.00000 0.00199 -0.05672 -0.05469 0.02444 D63 -2.03266 -0.00014 0.00042 -0.06109 -0.06051 -2.09318 D64 2.19379 0.00010 -0.00002 -0.05691 -0.05671 2.13708 D65 2.21581 -0.00027 0.00263 -0.06459 -0.06206 2.15374 D66 0.10401 -0.00041 0.00107 -0.06897 -0.06788 0.03612 D67 -1.95273 -0.00017 0.00062 -0.06478 -0.06408 -2.01680 D68 -2.04648 -0.00072 0.00234 -0.06428 -0.06204 -2.10852 D69 2.12490 -0.00086 0.00078 -0.06866 -0.06786 2.05704 D70 0.06817 -0.00062 0.00033 -0.06447 -0.06406 0.00411 D71 -2.14777 0.00107 -0.00883 0.07593 0.06729 -2.08048 D72 1.04645 -0.00115 -0.00947 -0.05465 -0.06372 0.98273 D73 2.02352 0.00115 -0.00784 0.07595 0.06805 2.09157 D74 -1.06544 -0.00107 -0.00848 -0.05462 -0.06296 -1.12840 D75 -0.05627 0.00072 -0.00755 0.07075 0.06309 0.00682 D76 3.13795 -0.00150 -0.00819 -0.05983 -0.06792 3.07003 D77 2.00887 0.00046 0.00471 0.05203 0.05631 2.06518 D78 -1.09267 -0.00047 -0.01870 -0.02031 -0.03909 -1.13176 D79 -0.06117 0.00034 0.00691 0.04038 0.04730 -0.01388 D80 3.12047 -0.00059 -0.01650 -0.03195 -0.04810 3.07237 D81 -2.17326 0.00069 0.00570 0.05226 0.05788 -2.11537 D82 1.00839 -0.00024 -0.01771 -0.02008 -0.03751 0.97088 D83 0.02749 0.00013 -0.01232 0.00408 -0.00839 0.01911 D84 3.13251 0.00102 0.00887 0.06975 0.07918 -3.07149 D85 0.01940 -0.00054 0.01261 -0.04859 -0.03570 -0.01630 D86 3.11272 0.00156 0.01325 0.07095 0.08471 -3.08576 Item Value Threshold Converged? Maximum Force 0.002915 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.152310 0.001800 NO RMS Displacement 0.037033 0.001200 NO Predicted change in Energy=-7.490820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236755 -1.042527 0.456582 2 6 0 -0.955767 -1.337340 -0.300559 3 6 0 -1.257694 1.151171 0.356047 4 6 0 -2.396456 0.247358 0.790158 5 1 0 -2.966359 -1.818262 0.666234 6 1 0 -3.256522 0.632712 1.328730 7 6 0 -0.931511 -0.455833 -1.580374 8 1 0 0.021556 -0.594055 -2.101571 9 1 0 -1.711236 -0.791670 -2.267973 10 6 0 -1.145892 1.033049 -1.189348 11 1 0 -0.330375 1.661069 -1.559169 12 1 0 -2.068607 1.417795 -1.628148 13 1 0 -1.401588 2.190151 0.655278 14 1 0 -0.844402 -2.392370 -0.554222 15 6 0 0.046538 0.587675 1.005488 16 1 0 0.011089 0.743297 2.086866 17 6 0 0.212877 -0.895338 0.631796 18 1 0 0.231625 -1.549086 1.506539 19 6 0 1.570468 -0.969267 -0.055624 20 6 0 1.318563 1.255324 0.499243 21 8 0 2.143468 0.306207 -0.109857 22 8 0 1.603346 2.425193 0.509068 23 8 0 2.151723 -1.942727 -0.460954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516940 0.000000 3 C 2.404367 2.591327 0.000000 4 C 1.341857 2.403439 1.517271 0.000000 5 H 1.085376 2.282204 3.439955 2.146377 0.000000 6 H 2.146390 3.439354 2.282592 1.085481 2.555459 7 C 2.489390 1.554210 2.537437 2.874016 3.323261 8 H 3.441691 2.179742 3.274474 3.862234 4.252888 9 H 2.786091 2.176972 3.296334 3.301708 3.352431 10 C 2.864801 2.538668 1.553930 2.469750 3.858401 11 H 3.873882 3.311445 2.188142 3.433163 4.899650 12 H 3.229173 3.254485 2.160023 2.706587 4.067212 13 H 3.344726 3.681789 1.090745 2.186870 4.303023 14 H 2.186881 1.090796 3.681859 3.344308 2.514322 15 C 2.858720 2.532993 1.562153 2.475965 3.870552 16 H 3.301484 3.311142 2.184470 2.779152 4.176719 17 C 2.460296 1.558967 2.535116 2.852972 3.310667 18 H 2.729819 2.172634 3.291366 3.263009 3.317480 19 C 3.842221 2.564631 3.558684 4.234621 4.671688 20 C 4.233464 3.540362 2.582334 3.860310 5.275924 21 O 4.618039 3.513242 3.535383 4.628650 5.588025 22 O 5.174380 4.621819 3.135617 4.562937 6.238094 23 O 4.572851 3.169971 4.675876 5.200740 5.242214 6 7 8 9 10 6 H 0.000000 7 C 3.879883 0.000000 8 H 4.900787 1.095028 0.000000 9 H 4.165699 1.092497 1.751944 0.000000 10 C 3.309946 1.554230 2.200580 2.193774 0.000000 11 H 4.237902 2.200702 2.345984 2.902604 1.093729 12 H 3.281863 2.192203 2.939464 2.327837 1.091777 13 H 2.513948 3.495761 4.168616 4.187187 2.192467 14 H 4.302900 2.193342 2.525491 2.500117 3.496824 15 C 3.319144 2.955025 3.324293 3.963321 2.537233 16 H 3.356230 3.971783 4.396774 4.928200 3.486566 17 C 3.854527 2.529127 2.756568 3.481611 2.980184 18 H 4.118134 3.475215 3.738270 4.312230 3.979043 19 C 5.270920 2.974622 2.593417 3.961768 3.559946 20 C 4.691172 3.509372 3.444802 4.585558 2.995711 21 O 5.597859 3.492653 3.046294 4.552092 3.537441 22 O 5.244345 4.369392 4.293408 5.389492 3.518664 23 O 6.251797 3.601428 3.008014 4.417318 4.501119 11 12 13 14 15 11 H 0.000000 12 H 1.756528 0.000000 13 H 2.516187 2.501097 0.000000 14 H 4.207672 4.143591 4.772090 0.000000 15 C 2.805655 3.478358 2.188069 3.479532 0.000000 16 H 3.775245 4.310617 2.477598 4.188033 1.093094 17 C 3.410376 3.957663 3.482426 2.183022 1.538389 18 H 4.474316 4.890778 4.168204 2.472994 2.202512 19 C 3.576663 4.627501 4.395500 2.847002 2.423302 20 C 2.668461 4.003137 2.880533 4.369654 1.523183 21 O 3.171128 4.613287 4.086820 4.050574 2.391722 22 O 2.932707 4.366439 3.017657 5.507356 2.458975 23 O 4.511566 5.519659 5.563513 3.031113 3.603498 16 17 18 19 20 16 H 0.000000 17 C 2.200698 0.000000 18 H 2.374961 1.092206 0.000000 19 C 3.155123 1.523504 2.137532 0.000000 20 C 2.119483 2.421871 3.171876 2.306542 0.000000 21 O 3.092520 2.391849 3.116086 1.399323 1.397245 22 O 2.802410 3.601998 4.321048 3.441267 1.204073 23 O 4.276497 2.459726 2.777185 1.204066 3.441462 21 22 23 21 O 0.000000 22 O 2.272642 0.000000 23 O 2.276190 4.507814 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318280 -0.746885 -0.661344 2 6 0 1.081688 -1.314947 0.008919 3 6 0 1.149593 1.273783 -0.085108 4 6 0 2.356782 0.593758 -0.703470 5 1 0 3.110403 -1.388626 -1.033838 6 1 0 3.169835 1.163856 -1.141878 7 6 0 1.000771 -0.740515 1.450809 8 1 0 0.072795 -1.075131 1.926182 9 1 0 1.818876 -1.146497 2.050336 10 6 0 1.075029 0.810988 1.396432 11 1 0 0.213224 1.266404 1.892549 12 1 0 1.967135 1.172471 1.911655 13 1 0 1.195281 2.361708 -0.148792 14 1 0 1.069050 -2.405556 0.024722 15 6 0 -0.110118 0.750113 -0.846173 16 1 0 -0.107048 1.140967 -1.866995 17 6 0 -0.137348 -0.787543 -0.807278 18 1 0 -0.112660 -1.233155 -1.804140 19 6 0 -1.471084 -1.132695 -0.156829 20 6 0 -1.427762 1.172836 -0.209615 21 8 0 -2.154394 0.042758 0.174081 22 8 0 -1.815726 2.285809 0.036492 23 8 0 -1.956364 -2.219792 0.023443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2654664 0.9073243 0.6719637 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.6280663213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.55D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.012614 -0.000925 -0.012063 Ang= -2.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754872501 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532860 0.004636124 -0.002494927 2 6 -0.002756399 -0.000066840 0.001040428 3 6 -0.000637293 -0.000003323 -0.000261182 4 6 0.003634510 -0.004022033 0.001206560 5 1 -0.000021204 -0.000875590 0.000601782 6 1 -0.000658814 0.000724736 -0.000216406 7 6 -0.000100379 0.000756159 0.000726629 8 1 0.000640525 -0.000094600 -0.000740799 9 1 -0.000903778 -0.000902128 -0.000068050 10 6 0.000300011 -0.001037164 0.000659699 11 1 0.000869288 0.001074076 -0.000229373 12 1 -0.000775614 0.000928670 -0.001153077 13 1 0.000049295 0.001209099 0.000448643 14 1 0.000323492 -0.001356481 -0.000153743 15 6 0.002195989 -0.000493163 0.001411931 16 1 -0.001364261 -0.000018760 0.001190702 17 6 0.000946339 0.001040889 -0.003673610 18 1 0.001779920 -0.001159477 0.000313309 19 6 0.008224868 -0.007957782 0.006555317 20 6 -0.002908884 0.009565462 -0.009273494 21 8 -0.002494707 -0.001643163 0.001422806 22 8 0.000269033 -0.011889904 0.002403219 23 8 -0.006079077 0.011585192 0.000283635 ------------------------------------------------------------------- Cartesian Forces: Max 0.011889904 RMS 0.003412653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012396624 RMS 0.001643047 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 DE= 2.69D-04 DEPred=-7.49D-04 R=-3.59D-01 Trust test=-3.59D-01 RLast= 4.33D-01 DXMaxT set to 6.00D-01 ITU= -1 1 -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58844. Iteration 1 RMS(Cart)= 0.02178127 RMS(Int)= 0.00027541 Iteration 2 RMS(Cart)= 0.00033670 RMS(Int)= 0.00010532 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86660 -0.00084 -0.00022 0.00000 -0.00024 2.86636 R2 2.53574 -0.00222 -0.00094 0.00000 -0.00100 2.53475 R3 2.05106 0.00076 0.00095 0.00000 0.00095 2.05201 R4 2.93703 0.00046 0.00104 0.00000 0.00105 2.93808 R5 2.06131 0.00138 0.00119 0.00000 0.00119 2.06250 R6 2.94602 0.00180 0.00428 0.00000 0.00429 2.95032 R7 2.86723 -0.00071 0.00093 0.00000 0.00090 2.86813 R8 2.93650 0.00047 0.00024 0.00000 0.00025 2.93675 R9 2.06121 0.00127 0.00094 0.00000 0.00094 2.06215 R10 2.95204 -0.00099 -0.00030 0.00000 -0.00030 2.95175 R11 2.05126 0.00067 0.00090 0.00000 0.00090 2.05217 R12 2.06930 0.00092 0.00219 0.00000 0.00219 2.07149 R13 2.06452 0.00097 0.00109 0.00000 0.00109 2.06562 R14 2.93707 0.00049 -0.00003 0.00000 -0.00001 2.93706 R15 2.06685 0.00134 0.00094 0.00000 0.00094 2.06779 R16 2.06316 0.00145 0.00123 0.00000 0.00123 2.06439 R17 2.06565 0.00122 0.00163 0.00000 0.00163 2.06728 R18 2.90713 -0.00020 0.00074 0.00000 0.00090 2.90804 R19 2.87840 -0.00159 -0.00039 0.00000 -0.00040 2.87800 R20 2.06397 0.00098 0.00034 0.00000 0.00034 2.06431 R21 2.87901 -0.00202 -0.00411 0.00000 -0.00404 2.87497 R22 2.64434 -0.00415 -0.00323 0.00000 -0.00331 2.64103 R23 2.27535 -0.01240 -0.00612 0.00000 -0.00612 2.26924 R24 2.64041 -0.00325 -0.00455 0.00000 -0.00468 2.63573 R25 2.27537 -0.01147 -0.00523 0.00000 -0.00523 2.27014 A1 1.99479 0.00030 0.00101 0.00000 0.00109 1.99588 A2 2.12370 -0.00045 -0.00167 0.00000 -0.00169 2.12202 A3 2.16399 0.00017 0.00100 0.00000 0.00099 2.16498 A4 1.89015 -0.00049 0.00550 0.00000 0.00553 1.89568 A5 1.97171 0.00056 0.00037 0.00000 0.00036 1.97207 A6 1.85399 -0.00019 -0.00356 0.00000 -0.00352 1.85046 A7 1.93424 -0.00009 0.00188 0.00000 0.00188 1.93612 A8 1.89649 0.00036 -0.00408 0.00000 -0.00406 1.89243 A9 1.91428 -0.00014 -0.00054 0.00000 -0.00058 1.91370 A10 1.86843 0.00011 -0.00222 0.00000 -0.00222 1.86621 A11 1.97133 0.00054 0.00226 0.00000 0.00223 1.97356 A12 1.86794 -0.00105 0.00233 0.00000 0.00238 1.87032 A13 1.93342 -0.00026 0.00007 0.00000 0.00006 1.93348 A14 1.90283 0.00070 -0.00324 0.00000 -0.00322 1.89961 A15 1.91738 -0.00004 0.00060 0.00000 0.00057 1.91796 A16 1.99562 0.00073 0.00051 0.00000 0.00058 1.99620 A17 2.16385 0.00006 0.00022 0.00000 0.00021 2.16406 A18 2.12370 -0.00079 -0.00078 0.00000 -0.00080 2.12290 A19 1.91126 -0.00006 -0.00182 0.00000 -0.00186 1.90940 A20 1.91004 -0.00052 0.00087 0.00000 0.00083 1.91087 A21 1.91134 0.00037 0.00324 0.00000 0.00338 1.91473 A22 1.85752 0.00007 -0.00115 0.00000 -0.00113 1.85640 A23 1.93983 -0.00011 -0.00257 0.00000 -0.00260 1.93724 A24 1.93305 0.00022 0.00128 0.00000 0.00123 1.93427 A25 1.91023 -0.00072 -0.00348 0.00000 -0.00333 1.90690 A26 1.92439 0.00013 0.00232 0.00000 0.00227 1.92666 A27 1.88821 0.00034 -0.00188 0.00000 -0.00193 1.88628 A28 1.94136 0.00049 0.00076 0.00000 0.00072 1.94208 A29 1.93162 0.00013 0.00126 0.00000 0.00122 1.93284 A30 1.86703 -0.00037 0.00108 0.00000 0.00110 1.86814 A31 1.91012 -0.00074 0.00137 0.00000 0.00134 1.91146 A32 1.91455 0.00113 0.00574 0.00000 0.00584 1.92039 A33 1.98334 -0.00069 -0.00469 0.00000 -0.00478 1.97856 A34 1.96174 -0.00014 -0.00219 0.00000 -0.00221 1.95952 A35 1.86866 0.00124 0.00237 0.00000 0.00239 1.87105 A36 1.82504 -0.00079 -0.00304 0.00000 -0.00303 1.82201 A37 1.91510 -0.00121 -0.00620 0.00000 -0.00610 1.90900 A38 1.89879 0.00029 -0.00207 0.00000 -0.00210 1.89670 A39 1.96534 0.00195 0.00346 0.00000 0.00335 1.96868 A40 1.96527 0.00072 0.00539 0.00000 0.00535 1.97062 A41 1.82630 -0.00058 0.00057 0.00000 0.00062 1.82692 A42 1.89339 -0.00115 -0.00075 0.00000 -0.00074 1.89265 A43 1.91574 0.00042 -0.00063 0.00000 -0.00030 1.91545 A44 2.24119 0.00209 0.00416 0.00000 0.00447 2.24566 A45 2.12492 -0.00236 -0.00315 0.00000 -0.00285 2.12208 A46 1.91790 0.00015 0.00052 0.00000 0.00101 1.91891 A47 2.24040 0.00185 0.00161 0.00000 0.00226 2.24267 A48 2.12222 -0.00179 -0.00127 0.00000 -0.00061 2.12161 A49 1.93961 0.00079 0.00105 0.00000 0.00079 1.94040 D1 -0.99966 -0.00038 0.00016 0.00000 0.00013 -0.99953 D2 3.13415 -0.00028 -0.00653 0.00000 -0.00654 3.12761 D3 1.03478 -0.00031 -0.00373 0.00000 -0.00371 1.03108 D4 2.10307 0.00023 0.01319 0.00000 0.01317 2.11624 D5 -0.04631 0.00033 0.00650 0.00000 0.00650 -0.03981 D6 -2.14567 0.00031 0.00930 0.00000 0.00933 -2.13634 D7 -0.01029 0.00079 0.01450 0.00000 0.01450 0.00421 D8 3.13626 0.00013 0.00223 0.00000 0.00223 3.13849 D9 -3.11199 0.00018 0.00116 0.00000 0.00116 -3.11083 D10 0.03455 -0.00049 -0.01111 0.00000 -0.01111 0.02345 D11 3.06388 -0.00013 -0.02977 0.00000 -0.02973 3.03415 D12 -1.18936 -0.00037 -0.03169 0.00000 -0.03167 -1.22103 D13 0.93267 -0.00019 -0.02749 0.00000 -0.02748 0.90520 D14 -1.04743 0.00017 -0.02419 0.00000 -0.02419 -1.07161 D15 0.98252 -0.00007 -0.02611 0.00000 -0.02613 0.95639 D16 3.10455 0.00011 -0.02191 0.00000 -0.02194 3.08261 D17 1.05710 0.00017 -0.02632 0.00000 -0.02635 1.03075 D18 3.08704 -0.00007 -0.02824 0.00000 -0.02830 3.05875 D19 -1.07411 0.00011 -0.02404 0.00000 -0.02410 -1.09821 D20 -0.99225 0.00052 -0.02183 0.00000 -0.02185 -1.01410 D21 1.16486 0.00083 -0.02048 0.00000 -0.02050 1.14436 D22 -3.01880 0.00082 -0.02064 0.00000 -0.02072 -3.03952 D23 1.03794 0.00002 -0.01927 0.00000 -0.01924 1.01870 D24 -3.08814 0.00033 -0.01791 0.00000 -0.01789 -3.10602 D25 -0.98861 0.00033 -0.01807 0.00000 -0.01811 -1.00672 D26 -3.12844 0.00004 -0.01982 0.00000 -0.01981 3.13493 D27 -0.97133 0.00035 -0.01847 0.00000 -0.01846 -0.98979 D28 1.12820 0.00035 -0.01863 0.00000 -0.01869 1.10951 D29 1.02826 -0.00032 -0.00588 0.00000 -0.00586 1.02241 D30 -2.11816 0.00033 0.00607 0.00000 0.00609 -2.11206 D31 -3.12220 -0.00023 -0.00592 0.00000 -0.00592 -3.12812 D32 0.01457 0.00041 0.00603 0.00000 0.00603 0.02060 D33 -1.00987 -0.00067 -0.00217 0.00000 -0.00220 -1.01208 D34 2.12690 -0.00002 0.00977 0.00000 0.00974 2.13664 D35 -0.99247 0.00062 -0.02170 0.00000 -0.02171 -1.01419 D36 -3.13336 0.00040 -0.02185 0.00000 -0.02189 3.12793 D37 1.11362 0.00057 -0.02334 0.00000 -0.02336 1.09026 D38 3.13445 0.00004 -0.02307 0.00000 -0.02305 3.11140 D39 0.99356 -0.00018 -0.02322 0.00000 -0.02323 0.97034 D40 -1.04265 -0.00001 -0.02471 0.00000 -0.02469 -1.06734 D41 1.02251 -0.00019 -0.02176 0.00000 -0.02171 1.00079 D42 -1.11838 -0.00042 -0.02191 0.00000 -0.02189 -1.14027 D43 3.12859 -0.00025 -0.02340 0.00000 -0.02336 3.10524 D44 -1.20794 0.00001 -0.02614 0.00000 -0.02613 -1.23407 D45 0.95189 0.00009 -0.02413 0.00000 -0.02410 0.92779 D46 2.98752 -0.00059 -0.02705 0.00000 -0.02699 2.96054 D47 3.05995 0.00008 -0.02313 0.00000 -0.02316 3.03679 D48 -1.06340 0.00015 -0.02112 0.00000 -0.02114 -1.08454 D49 0.97223 -0.00052 -0.02404 0.00000 -0.02402 0.94821 D50 0.93823 -0.00002 -0.02154 0.00000 -0.02155 0.91668 D51 3.09807 0.00006 -0.01953 0.00000 -0.01953 3.07854 D52 -1.14949 -0.00062 -0.02245 0.00000 -0.02241 -1.17189 D53 0.03825 -0.00011 0.03457 0.00000 0.03457 0.07282 D54 2.16899 -0.00010 0.03563 0.00000 0.03565 2.20464 D55 -2.04122 -0.00016 0.03830 0.00000 0.03829 -2.00293 D56 -2.07577 -0.00020 0.03636 0.00000 0.03634 -2.03942 D57 0.05498 -0.00020 0.03742 0.00000 0.03742 0.09240 D58 2.12795 -0.00026 0.04009 0.00000 0.04006 2.16801 D59 2.14637 -0.00037 0.03861 0.00000 0.03861 2.18499 D60 -2.00606 -0.00036 0.03967 0.00000 0.03969 -1.96637 D61 0.06691 -0.00042 0.04234 0.00000 0.04233 0.10924 D62 0.02444 -0.00047 0.03218 0.00000 0.03218 0.05662 D63 -2.09318 -0.00048 0.03561 0.00000 0.03557 -2.05760 D64 2.13708 0.00088 0.03337 0.00000 0.03332 2.17040 D65 2.15374 -0.00072 0.03652 0.00000 0.03655 2.19029 D66 0.03612 -0.00073 0.03995 0.00000 0.03994 0.07606 D67 -2.01680 0.00063 0.03771 0.00000 0.03769 -1.97911 D68 -2.10852 0.00022 0.03651 0.00000 0.03654 -2.07198 D69 2.05704 0.00021 0.03993 0.00000 0.03994 2.09698 D70 0.00411 0.00157 0.03769 0.00000 0.03769 0.04180 D71 -2.08048 -0.00193 -0.03960 0.00000 -0.03966 -2.12014 D72 0.98273 0.00113 0.03749 0.00000 0.03740 1.02014 D73 2.09157 -0.00142 -0.04004 0.00000 -0.04004 2.05153 D74 -1.12840 0.00164 0.03705 0.00000 0.03703 -1.09137 D75 0.00682 -0.00145 -0.03712 0.00000 -0.03711 -0.03030 D76 3.07003 0.00161 0.03997 0.00000 0.03996 3.10998 D77 2.06518 -0.00205 -0.03313 0.00000 -0.03303 2.03215 D78 -1.13176 0.00092 0.02300 0.00000 0.02304 -1.10872 D79 -0.01388 -0.00127 -0.02783 0.00000 -0.02783 -0.04170 D80 3.07237 0.00170 0.02830 0.00000 0.02823 3.10061 D81 -2.11537 -0.00122 -0.03406 0.00000 -0.03404 -2.14941 D82 0.97088 0.00174 0.02207 0.00000 0.02202 0.99290 D83 0.01911 0.00040 0.00493 0.00000 0.00496 0.02407 D84 -3.07149 -0.00249 -0.04659 0.00000 -0.04669 -3.11818 D85 -0.01630 0.00068 0.02101 0.00000 0.02095 0.00465 D86 -3.08576 -0.00231 -0.04985 0.00000 -0.04998 -3.13574 Item Value Threshold Converged? Maximum Force 0.012397 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.089586 0.001800 NO RMS Displacement 0.021792 0.001200 NO Predicted change in Energy=-2.574928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237811 -1.044066 0.449259 2 6 0 -0.954353 -1.333364 -0.305569 3 6 0 -1.263833 1.152971 0.363133 4 6 0 -2.396766 0.241373 0.797890 5 1 0 -2.964146 -1.824316 0.656088 6 1 0 -3.258017 0.621592 1.339176 7 6 0 -0.914312 -0.439748 -1.577237 8 1 0 0.055709 -0.556891 -2.074189 9 1 0 -1.668682 -0.784646 -2.289126 10 6 0 -1.162950 1.043146 -1.183756 11 1 0 -0.367304 1.692745 -1.560983 12 1 0 -2.101008 1.404797 -1.611137 13 1 0 -1.408248 2.190468 0.669007 14 1 0 -0.841181 -2.387238 -0.565864 15 6 0 0.048976 0.590329 0.995430 16 1 0 0.035908 0.759607 2.076133 17 6 0 0.209203 -0.898367 0.640150 18 1 0 0.207298 -1.547754 1.518555 19 6 0 1.574763 -0.991274 -0.024061 20 6 0 1.310900 1.247213 0.451836 21 8 0 2.142918 0.282306 -0.115685 22 8 0 1.615989 2.409004 0.469042 23 8 0 2.145035 -1.965360 -0.433860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516813 0.000000 3 C 2.404792 2.593222 0.000000 4 C 1.341329 2.403742 1.517749 0.000000 5 H 1.085879 2.281466 3.441094 2.146882 0.000000 6 H 2.146436 3.440044 2.282935 1.085960 2.556450 7 C 2.494701 1.554764 2.534552 2.881462 3.332655 8 H 3.444614 2.179714 3.256587 3.860143 4.263837 9 H 2.808907 2.178499 3.309493 3.333541 3.381336 10 C 2.859810 2.542149 1.554060 2.468210 3.853787 11 H 3.876854 3.328366 2.190283 3.433580 4.901909 12 H 3.203260 3.242969 2.159172 2.691549 4.038872 13 H 3.346441 3.684183 1.091244 2.189234 4.305749 14 H 2.187501 1.091426 3.684393 3.345036 2.513370 15 C 2.863380 2.529795 1.561996 2.478396 3.876154 16 H 3.327123 3.321693 2.185961 2.796493 4.206365 17 C 2.458769 1.561240 2.540582 2.848678 3.305719 18 H 2.715815 2.173206 3.285292 3.240600 3.298241 19 C 3.842204 2.567624 3.578454 4.238875 4.664574 20 C 4.224135 3.516306 2.577983 3.857234 5.268020 21 O 4.611855 3.498504 3.548701 4.630878 5.578136 22 O 5.174539 4.605649 3.143598 4.572633 6.239682 23 O 4.564868 3.165767 4.688237 5.197580 5.226051 6 7 8 9 10 6 H 0.000000 7 C 3.889068 0.000000 8 H 4.901088 1.096187 0.000000 9 H 4.203340 1.093076 1.752597 0.000000 10 C 3.306387 1.554227 2.199573 2.195093 0.000000 11 H 4.232553 2.201592 2.345886 2.891581 1.094226 12 H 3.264418 2.193568 2.951960 2.332431 1.092428 13 H 2.516374 3.493940 4.149250 4.203532 2.193000 14 H 4.303874 2.195663 2.535670 2.494532 3.500408 15 C 3.324957 2.933870 3.276999 3.953381 2.534296 16 H 3.378179 3.960868 4.354163 4.934149 3.484899 17 C 3.849743 2.527731 2.740037 3.481386 2.996482 18 H 4.092267 3.474135 3.729960 4.312780 3.986581 19 C 5.274041 2.985302 2.588288 3.961458 3.602614 20 C 4.696145 3.451745 3.348298 4.529816 2.972665 21 O 5.603734 3.464701 2.982689 4.515588 3.556461 22 O 5.263830 4.324936 4.207022 5.347520 3.509959 23 O 6.247315 3.604776 3.006617 4.402333 4.533896 11 12 13 14 15 11 H 0.000000 12 H 1.758169 0.000000 13 H 2.510806 2.509234 0.000000 14 H 4.226237 4.130289 4.775129 0.000000 15 C 2.814934 3.475627 2.188721 3.477919 0.000000 16 H 3.776498 4.310294 2.472438 4.201436 1.093958 17 C 3.448362 3.963575 3.486815 2.185066 1.538867 18 H 4.507167 4.882705 4.160051 2.479687 2.206836 19 C 3.652083 4.665968 4.416127 2.842367 2.422572 20 C 2.658252 3.990214 2.886288 4.344698 1.522972 21 O 3.221713 4.637593 4.107019 4.029141 2.390408 22 O 2.927026 4.376260 3.038709 5.487500 2.457681 23 O 4.578644 5.547326 5.577907 3.018757 3.601094 16 17 18 19 20 16 H 0.000000 17 C 2.200217 0.000000 18 H 2.379955 1.092384 0.000000 19 C 3.137591 1.521368 2.135250 0.000000 20 C 2.121722 2.419238 3.188679 2.303677 0.000000 21 O 3.077560 2.388416 3.125138 1.397571 1.394769 22 O 2.792832 3.598198 4.329183 3.436094 1.201305 23 O 4.263089 2.457523 2.782291 1.200828 3.435239 21 22 23 21 O 0.000000 22 O 2.267687 0.000000 23 O 2.270076 4.497798 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306381 -0.798216 -0.636213 2 6 0 1.056339 -1.325179 0.042336 3 6 0 1.177160 1.260356 -0.116442 4 6 0 2.367767 0.539012 -0.721157 5 1 0 3.084714 -1.466348 -0.992485 6 1 0 3.192720 1.081400 -1.173460 7 6 0 0.967009 -0.707902 1.466514 8 1 0 0.014021 -0.992344 1.927528 9 1 0 1.752819 -1.131369 2.097382 10 6 0 1.103019 0.837786 1.377225 11 1 0 0.267051 1.339248 1.874241 12 1 0 2.017516 1.174875 1.870646 13 1 0 1.242490 2.345707 -0.208955 14 1 0 1.022808 -2.415176 0.087005 15 6 0 -0.098997 0.740174 -0.851740 16 1 0 -0.111150 1.121635 -1.876964 17 6 0 -0.146872 -0.797104 -0.800805 18 1 0 -0.108528 -1.256766 -1.791029 19 6 0 -1.494083 -1.120124 -0.172122 20 6 0 -1.398523 1.181489 -0.191498 21 8 0 -2.151721 0.064632 0.170031 22 8 0 -1.787020 2.297928 0.022430 23 8 0 -1.987466 -2.195387 0.033726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2684882 0.9076471 0.6727018 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.0982933171 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.54D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005215 -0.000373 -0.004949 Ang= -0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.007399 0.000551 0.007114 Ang= 1.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755403406 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193679 0.003710059 -0.002086297 2 6 -0.001383578 0.000013106 0.001016719 3 6 -0.000666185 -0.000848705 -0.000093754 4 6 0.002917779 -0.002840543 0.000664189 5 1 0.000100181 -0.000527960 0.000464529 6 1 -0.000384400 0.000518837 -0.000254949 7 6 -0.000073408 0.000263536 -0.000343002 8 1 -0.000140099 -0.000169005 -0.000522591 9 1 -0.000706135 -0.000626536 0.000117698 10 6 -0.000171645 -0.001134461 0.000829421 11 1 0.000634087 0.000823206 -0.000072930 12 1 -0.000397323 0.000700543 -0.001184517 13 1 -0.000033843 0.000791851 0.000512487 14 1 0.000222379 -0.000880300 -0.000233053 15 6 0.000953285 -0.000174266 -0.000283203 16 1 -0.000668473 0.000409208 0.000525735 17 6 0.000073089 0.000512321 -0.001739785 18 1 0.001254504 -0.000625729 0.000637560 19 6 0.003069130 -0.003393408 0.000724498 20 6 0.000987674 0.005083633 0.000498270 21 8 -0.001965423 -0.001162012 0.000395081 22 8 -0.000829416 -0.006569168 -0.000770083 23 8 -0.002598501 0.006125795 0.001197975 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569168 RMS 0.001703514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006612173 RMS 0.000916957 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00568 0.00676 0.00833 0.01284 Eigenvalues --- 0.01864 0.02094 0.02332 0.02839 0.03310 Eigenvalues --- 0.03574 0.03944 0.04468 0.04724 0.04750 Eigenvalues --- 0.04894 0.05031 0.05116 0.05266 0.05477 Eigenvalues --- 0.05667 0.06418 0.07591 0.07756 0.07981 Eigenvalues --- 0.08369 0.08723 0.09054 0.09573 0.10603 Eigenvalues --- 0.12379 0.15761 0.15958 0.16039 0.19089 Eigenvalues --- 0.21968 0.23793 0.24342 0.24972 0.25242 Eigenvalues --- 0.25466 0.26026 0.26505 0.27572 0.28392 Eigenvalues --- 0.29050 0.29400 0.31570 0.35286 0.36897 Eigenvalues --- 0.37203 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37310 0.37461 0.37882 Eigenvalues --- 0.47237 0.80164 0.99089 RFO step: Lambda=-6.69207890D-04 EMin= 2.35541606D-03 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.03013816 RMS(Int)= 0.00046423 Iteration 2 RMS(Cart)= 0.00056209 RMS(Int)= 0.00008167 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86636 -0.00105 0.00000 -0.00675 -0.00671 2.85966 R2 2.53475 -0.00212 0.00000 -0.00578 -0.00567 2.52908 R3 2.05201 0.00040 0.00000 0.00109 0.00109 2.05311 R4 2.93808 0.00030 0.00000 0.00091 0.00090 2.93898 R5 2.06250 0.00093 0.00000 0.00233 0.00233 2.06483 R6 2.95032 0.00114 0.00000 0.00286 0.00281 2.95312 R7 2.86813 -0.00120 0.00000 -0.00829 -0.00824 2.85989 R8 2.93675 0.00065 0.00000 0.00376 0.00376 2.94051 R9 2.06215 0.00090 0.00000 0.00248 0.00248 2.06463 R10 2.95175 -0.00037 0.00000 -0.00258 -0.00260 2.94914 R11 2.05217 0.00036 0.00000 0.00097 0.00097 2.05314 R12 2.07149 0.00013 0.00000 0.00121 0.00121 2.07270 R13 2.06562 0.00061 0.00000 0.00184 0.00184 2.06746 R14 2.93706 0.00036 0.00000 0.00270 0.00269 2.93976 R15 2.06779 0.00098 0.00000 0.00277 0.00277 2.07056 R16 2.06439 0.00104 0.00000 0.00295 0.00295 2.06734 R17 2.06728 0.00059 0.00000 0.00172 0.00172 2.06900 R18 2.90804 0.00002 0.00000 0.00134 0.00113 2.90917 R19 2.87800 -0.00094 0.00000 -0.00195 -0.00197 2.87603 R20 2.06431 0.00088 0.00000 0.00328 0.00328 2.06758 R21 2.87497 -0.00115 0.00000 -0.00185 -0.00188 2.87309 R22 2.64103 -0.00263 0.00000 -0.01015 -0.01008 2.63095 R23 2.26924 -0.00661 0.00000 -0.00554 -0.00554 2.26370 R24 2.63573 -0.00181 0.00000 -0.00541 -0.00534 2.63039 R25 2.27014 -0.00657 0.00000 -0.00627 -0.00627 2.26387 A1 1.99588 0.00037 0.00000 0.00278 0.00265 1.99853 A2 2.12202 -0.00039 0.00000 -0.00212 -0.00217 2.11984 A3 2.16498 0.00003 0.00000 -0.00011 -0.00017 2.16481 A4 1.89568 -0.00045 0.00000 -0.01410 -0.01416 1.88152 A5 1.97207 0.00050 0.00000 0.00338 0.00335 1.97541 A6 1.85046 -0.00047 0.00000 0.00713 0.00710 1.85756 A7 1.93612 -0.00031 0.00000 -0.00278 -0.00274 1.93338 A8 1.89243 0.00076 0.00000 0.00463 0.00459 1.89702 A9 1.91370 -0.00002 0.00000 0.00222 0.00225 1.91595 A10 1.86621 -0.00030 0.00000 0.00802 0.00795 1.87416 A11 1.97356 0.00035 0.00000 0.00066 0.00062 1.97418 A12 1.87032 -0.00056 0.00000 -0.00892 -0.00893 1.86139 A13 1.93348 -0.00006 0.00000 0.00400 0.00405 1.93753 A14 1.89961 0.00093 0.00000 0.00050 0.00045 1.90006 A15 1.91796 -0.00034 0.00000 -0.00436 -0.00433 1.91362 A16 1.99620 0.00057 0.00000 0.00266 0.00255 1.99875 A17 2.16406 0.00006 0.00000 0.00067 0.00061 2.16467 A18 2.12290 -0.00063 0.00000 -0.00347 -0.00353 2.11938 A19 1.90940 0.00007 0.00000 0.00547 0.00557 1.91497 A20 1.91087 -0.00025 0.00000 -0.01105 -0.01093 1.89994 A21 1.91473 -0.00018 0.00000 -0.00195 -0.00231 1.91241 A22 1.85640 -0.00006 0.00000 -0.00002 -0.00007 1.85632 A23 1.93724 0.00007 0.00000 0.00416 0.00425 1.94149 A24 1.93427 0.00034 0.00000 0.00329 0.00336 1.93763 A25 1.90690 -0.00028 0.00000 0.00308 0.00271 1.90961 A26 1.92666 -0.00004 0.00000 -0.00849 -0.00836 1.91830 A27 1.88628 0.00037 0.00000 0.01076 0.01084 1.89712 A28 1.94208 0.00035 0.00000 0.00084 0.00093 1.94301 A29 1.93284 -0.00010 0.00000 0.00096 0.00101 1.93385 A30 1.86814 -0.00030 0.00000 -0.00709 -0.00711 1.86102 A31 1.91146 -0.00040 0.00000 -0.00529 -0.00523 1.90624 A32 1.92039 0.00006 0.00000 -0.00239 -0.00260 1.91779 A33 1.97856 0.00025 0.00000 -0.00294 -0.00278 1.97578 A34 1.95952 0.00031 0.00000 0.00544 0.00552 1.96504 A35 1.87105 0.00014 0.00000 0.00458 0.00452 1.87557 A36 1.82201 -0.00032 0.00000 0.00125 0.00118 1.82319 A37 1.90900 -0.00037 0.00000 0.00383 0.00360 1.91259 A38 1.89670 0.00017 0.00000 0.00812 0.00817 1.90486 A39 1.96868 0.00089 0.00000 0.00241 0.00259 1.97127 A40 1.97062 0.00020 0.00000 -0.00092 -0.00089 1.96973 A41 1.82692 -0.00044 0.00000 -0.00224 -0.00230 1.82461 A42 1.89265 -0.00045 0.00000 -0.01174 -0.01178 1.88087 A43 1.91545 0.00020 0.00000 0.00020 0.00002 1.91547 A44 2.24566 0.00121 0.00000 0.00364 0.00361 2.24927 A45 2.12208 -0.00141 0.00000 -0.00385 -0.00388 2.11819 A46 1.91891 -0.00018 0.00000 -0.00346 -0.00361 1.91530 A47 2.24267 0.00132 0.00000 0.00701 0.00699 2.24966 A48 2.12161 -0.00114 0.00000 -0.00357 -0.00358 2.11802 A49 1.94040 0.00071 0.00000 0.00565 0.00565 1.94605 D1 -0.99953 -0.00063 0.00000 -0.01724 -0.01715 -1.01669 D2 3.12761 -0.00024 0.00000 -0.00566 -0.00564 3.12197 D3 1.03108 -0.00020 0.00000 -0.01504 -0.01511 1.01597 D4 2.11624 -0.00014 0.00000 0.00558 0.00565 2.12188 D5 -0.03981 0.00024 0.00000 0.01716 0.01717 -0.02264 D6 -2.13634 0.00028 0.00000 0.00778 0.00769 -2.12865 D7 0.00421 0.00043 0.00000 0.00827 0.00829 0.01250 D8 3.13849 -0.00003 0.00000 -0.01393 -0.01396 3.12453 D9 -3.11083 -0.00006 0.00000 -0.01516 -0.01515 -3.12598 D10 0.02345 -0.00051 0.00000 -0.03737 -0.03740 -0.01396 D11 3.03415 0.00000 0.00000 0.04228 0.04218 3.07634 D12 -1.22103 -0.00017 0.00000 0.03910 0.03904 -1.18199 D13 0.90520 -0.00002 0.00000 0.03486 0.03480 0.93999 D14 -1.07161 0.00010 0.00000 0.03483 0.03482 -1.03679 D15 0.95639 -0.00007 0.00000 0.03165 0.03168 0.98806 D16 3.08261 0.00008 0.00000 0.02740 0.02744 3.11005 D17 1.03075 0.00038 0.00000 0.03882 0.03886 1.06960 D18 3.05875 0.00021 0.00000 0.03565 0.03571 3.09446 D19 -1.09821 0.00036 0.00000 0.03140 0.03147 -1.06674 D20 -1.01410 0.00037 0.00000 0.03084 0.03084 -0.98327 D21 1.14436 0.00049 0.00000 0.03741 0.03742 1.18179 D22 -3.03952 0.00061 0.00000 0.02972 0.02983 -3.00969 D23 1.01870 -0.00002 0.00000 0.02039 0.02029 1.03899 D24 -3.10602 0.00010 0.00000 0.02696 0.02687 -3.07915 D25 -1.00672 0.00023 0.00000 0.01928 0.01928 -0.98744 D26 3.13493 0.00006 0.00000 0.02121 0.02116 -3.12709 D27 -0.98979 0.00019 0.00000 0.02778 0.02775 -0.96204 D28 1.10951 0.00031 0.00000 0.02009 0.02016 1.12967 D29 1.02241 -0.00010 0.00000 -0.01354 -0.01363 1.00878 D30 -2.11206 0.00034 0.00000 0.00806 0.00797 -2.10410 D31 -3.12812 -0.00017 0.00000 -0.00254 -0.00255 -3.13067 D32 0.02060 0.00027 0.00000 0.01907 0.01905 0.03964 D33 -1.01208 -0.00075 0.00000 -0.01369 -0.01364 -1.02571 D34 2.13664 -0.00031 0.00000 0.00791 0.00796 2.14460 D35 -1.01419 0.00035 0.00000 0.03561 0.03563 -0.97856 D36 3.12793 0.00012 0.00000 0.03806 0.03812 -3.11713 D37 1.09026 0.00029 0.00000 0.04503 0.04506 1.13532 D38 3.11140 0.00015 0.00000 0.02706 0.02702 3.13842 D39 0.97034 -0.00008 0.00000 0.02950 0.02951 0.99985 D40 -1.06734 0.00008 0.00000 0.03647 0.03645 -1.03089 D41 1.00079 0.00000 0.00000 0.02963 0.02957 1.03036 D42 -1.14027 -0.00023 0.00000 0.03208 0.03206 -1.10821 D43 3.10524 -0.00006 0.00000 0.03904 0.03900 -3.13895 D44 -1.23407 -0.00009 0.00000 0.02452 0.02448 -1.20959 D45 0.92779 0.00006 0.00000 0.02618 0.02616 0.95394 D46 2.96054 -0.00015 0.00000 0.02432 0.02419 2.98473 D47 3.03679 0.00008 0.00000 0.01955 0.01964 3.05642 D48 -1.08454 0.00024 0.00000 0.02121 0.02131 -1.06323 D49 0.94821 0.00003 0.00000 0.01936 0.01934 0.96756 D50 0.91668 -0.00022 0.00000 0.01702 0.01706 0.93374 D51 3.07854 -0.00007 0.00000 0.01868 0.01873 3.09728 D52 -1.17189 -0.00028 0.00000 0.01683 0.01677 -1.15512 D53 0.07282 -0.00011 0.00000 -0.04505 -0.04505 0.02777 D54 2.20464 -0.00012 0.00000 -0.05309 -0.05312 2.15152 D55 -2.00293 -0.00033 0.00000 -0.06080 -0.06077 -2.06370 D56 -2.03942 -0.00013 0.00000 -0.05330 -0.05327 -2.09269 D57 0.09240 -0.00014 0.00000 -0.06134 -0.06133 0.03106 D58 2.16801 -0.00035 0.00000 -0.06905 -0.06899 2.09903 D59 2.18499 -0.00032 0.00000 -0.05801 -0.05805 2.12694 D60 -1.96637 -0.00033 0.00000 -0.06605 -0.06612 -2.03250 D61 0.10924 -0.00054 0.00000 -0.07376 -0.07377 0.03547 D62 0.05662 -0.00019 0.00000 -0.03528 -0.03529 0.02133 D63 -2.05760 -0.00028 0.00000 -0.04771 -0.04769 -2.10529 D64 2.17040 0.00042 0.00000 -0.03173 -0.03169 2.13871 D65 2.19029 -0.00045 0.00000 -0.04002 -0.04006 2.15023 D66 0.07606 -0.00054 0.00000 -0.05245 -0.05245 0.02361 D67 -1.97911 0.00016 0.00000 -0.03646 -0.03646 -2.01557 D68 -2.07198 -0.00033 0.00000 -0.03125 -0.03131 -2.10329 D69 2.09698 -0.00042 0.00000 -0.04368 -0.04370 2.05328 D70 0.04180 0.00029 0.00000 -0.02769 -0.02770 0.01410 D71 -2.12014 -0.00017 0.00000 0.02622 0.02639 -2.09376 D72 1.02014 -0.00020 0.00000 0.00612 0.00623 1.02636 D73 2.05153 0.00008 0.00000 0.03152 0.03155 2.08308 D74 -1.09137 0.00006 0.00000 0.01141 0.01139 -1.07998 D75 -0.03030 -0.00017 0.00000 0.02252 0.02248 -0.00782 D76 3.10998 -0.00020 0.00000 0.00241 0.00232 3.11230 D77 2.03215 -0.00058 0.00000 0.02971 0.02952 2.06168 D78 -1.10872 0.00012 0.00000 0.05324 0.05311 -1.05561 D79 -0.04170 -0.00034 0.00000 0.02521 0.02525 -0.01646 D80 3.10061 0.00037 0.00000 0.04874 0.04884 -3.13374 D81 -2.14941 -0.00011 0.00000 0.03341 0.03335 -2.11607 D82 0.99290 0.00059 0.00000 0.05694 0.05693 1.04983 D83 0.02407 0.00025 0.00000 -0.01169 -0.01180 0.01227 D84 -3.11818 -0.00039 0.00000 -0.03325 -0.03331 3.13170 D85 0.00465 -0.00003 0.00000 -0.00730 -0.00721 -0.00257 D86 -3.13574 -0.00001 0.00000 0.01116 0.01115 -3.12459 Item Value Threshold Converged? Maximum Force 0.006612 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.140243 0.001800 NO RMS Displacement 0.030166 0.001200 NO Predicted change in Energy=-3.680880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237875 -1.039184 0.449243 2 6 0 -0.956470 -1.341441 -0.296821 3 6 0 -1.259723 1.151029 0.355389 4 6 0 -2.390149 0.245143 0.793405 5 1 0 -2.961165 -1.818476 0.672724 6 1 0 -3.257601 0.635066 1.318680 7 6 0 -0.934129 -0.461896 -1.579272 8 1 0 0.014121 -0.606971 -2.111063 9 1 0 -1.722577 -0.803774 -2.256336 10 6 0 -1.140117 1.030468 -1.191367 11 1 0 -0.313829 1.653486 -1.551419 12 1 0 -2.052646 1.427588 -1.645684 13 1 0 -1.402189 2.191303 0.657396 14 1 0 -0.845192 -2.398550 -0.549892 15 6 0 0.041979 0.589014 1.007498 16 1 0 0.001619 0.750357 2.089658 17 6 0 0.214454 -0.895204 0.636947 18 1 0 0.245153 -1.550979 1.512225 19 6 0 1.573082 -0.963795 -0.041997 20 6 0 1.307947 1.258836 0.492786 21 8 0 2.136184 0.308292 -0.097127 22 8 0 1.613725 2.416629 0.527330 23 8 0 2.133486 -1.914415 -0.508073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513264 0.000000 3 C 2.400546 2.594176 0.000000 4 C 1.338331 2.400266 1.513390 0.000000 5 H 1.086457 2.277362 3.437087 2.144562 0.000000 6 H 2.144499 3.436805 2.277205 1.086475 2.554409 7 C 2.479493 1.555242 2.539775 2.872193 3.319739 8 H 3.437071 2.184712 3.285822 3.865558 4.250827 9 H 2.764255 2.171567 3.294936 3.293448 3.338130 10 C 2.860093 2.541631 1.556051 2.473587 3.861027 11 H 3.867178 3.310073 2.187029 3.434054 4.899970 12 H 3.241603 3.269335 2.170140 2.731527 4.091130 13 H 3.343313 3.686390 1.092554 2.186802 4.302205 14 H 2.187627 1.092660 3.686581 3.343718 2.511695 15 C 2.856643 2.534719 1.560620 2.465630 3.863541 16 H 3.302840 3.314941 2.181562 2.766960 4.169496 17 C 2.463712 1.562726 2.537625 2.847600 3.307304 18 H 2.749053 2.181846 3.302086 3.269186 3.325175 19 C 3.843226 2.570249 3.557412 4.226893 4.669121 20 C 4.225594 3.537301 2.573602 3.846278 5.265694 21 O 4.609403 3.510841 3.528053 4.613537 5.576627 22 O 5.175283 4.626901 3.144520 4.562582 6.235933 23 O 4.559745 3.149723 4.653642 5.178881 5.230578 6 7 8 9 10 6 H 0.000000 7 C 3.872980 0.000000 8 H 4.899995 1.096826 0.000000 9 H 4.148169 1.094050 1.753841 0.000000 10 C 3.307630 1.555652 2.204385 2.199514 0.000000 11 H 4.235615 2.204629 2.351684 2.918836 1.095692 12 H 3.296584 2.196734 2.937266 2.336839 1.093991 13 H 2.510323 3.501604 4.183376 4.190820 2.198669 14 H 4.302802 2.195031 2.526940 2.495008 3.500947 15 C 3.314541 2.957800 3.340146 3.963096 2.535201 16 H 3.351151 3.975706 4.414584 4.927053 3.485277 17 C 3.855081 2.533501 2.770337 3.483035 2.980907 18 H 4.133466 3.483413 3.751365 4.316518 3.986509 19 C 5.267190 2.983492 2.615094 3.973698 3.558031 20 C 4.681390 3.504461 3.454743 4.582151 2.980191 21 O 5.586072 3.495249 3.065419 4.559486 3.528888 22 O 5.246905 4.383520 4.319955 5.408392 3.529732 23 O 6.237042 3.559149 2.961535 4.377118 4.455974 11 12 13 14 15 11 H 0.000000 12 H 1.755961 0.000000 13 H 2.520444 2.512078 0.000000 14 H 4.207659 4.159090 4.778549 0.000000 15 C 2.794236 3.482820 2.185297 3.483973 0.000000 16 H 3.764650 4.316414 2.469489 4.195226 1.094866 17 C 3.400566 3.968061 3.484319 2.188945 1.539467 18 H 4.468441 4.911632 4.177217 2.481845 2.208075 19 C 3.562154 4.629948 4.392724 2.857363 2.420109 20 C 2.639067 3.986867 2.870788 4.370315 1.521928 21 O 3.150726 4.604036 4.078617 4.052232 2.384260 22 O 2.935822 4.375211 3.027115 5.512951 2.457870 23 O 4.450599 5.476024 5.542223 3.018055 3.597014 16 17 18 19 20 16 H 0.000000 17 C 2.205344 0.000000 18 H 2.385138 1.094118 0.000000 19 C 3.154642 1.520375 2.126919 0.000000 20 C 2.124864 2.420000 3.172357 2.301386 0.000000 21 O 3.087688 2.383341 3.102080 1.392239 1.391944 22 O 2.795749 3.596973 4.311023 3.428273 1.197989 23 O 4.288831 2.456124 2.789174 1.197898 3.428230 21 22 23 21 O 0.000000 22 O 2.260088 0.000000 23 O 2.260378 4.483320 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327068 -0.712027 -0.660512 2 6 0 1.096251 -1.307222 -0.011821 3 6 0 1.136016 1.286052 -0.067471 4 6 0 2.343445 0.625704 -0.697079 5 1 0 3.120692 -1.340862 -1.054360 6 1 0 3.157694 1.212605 -1.112979 7 6 0 1.009157 -0.754541 1.439295 8 1 0 0.090088 -1.114248 1.917781 9 1 0 1.840125 -1.161424 2.023149 10 6 0 1.057302 0.800064 1.408644 11 1 0 0.179381 1.235662 1.898592 12 1 0 1.933515 1.172326 1.947614 13 1 0 1.167885 2.376896 -0.119596 14 1 0 1.096204 -2.399882 -0.011027 15 6 0 -0.114404 0.760282 -0.839192 16 1 0 -0.110152 1.170388 -1.854340 17 6 0 -0.130343 -0.779021 -0.823351 18 1 0 -0.111044 -1.214592 -1.826844 19 6 0 -1.462644 -1.140475 -0.186275 20 6 0 -1.431591 1.160698 -0.190384 21 8 0 -2.149415 0.020387 0.158797 22 8 0 -1.852547 2.257868 0.042410 23 8 0 -1.916278 -2.224999 0.043904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2706374 0.9095981 0.6747310 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.8349082895 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.011722 -0.000216 -0.012688 Ang= -1.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755724826 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215199 -0.000732987 0.000979124 2 6 0.000375428 -0.000102197 -0.000345459 3 6 0.000008021 0.000323386 -0.000528716 4 6 -0.001100444 0.000291393 -0.000092539 5 1 -0.000146021 -0.000049120 -0.000215991 6 1 0.000047457 0.000016718 0.000248702 7 6 0.000594885 0.000059130 -0.000456225 8 1 -0.000345198 0.000138979 0.000099476 9 1 -0.000277458 0.000207378 0.000224095 10 6 0.000193659 -0.000122609 0.000196221 11 1 0.000187740 0.000041088 -0.000132847 12 1 -0.000009323 0.000101678 0.000098979 13 1 -0.000062749 0.000141500 -0.000256938 14 1 0.000123993 -0.000068165 0.000223860 15 6 0.001245586 0.000084664 0.000982845 16 1 -0.000421480 -0.000019984 -0.000134932 17 6 0.000235725 -0.000306312 -0.000178603 18 1 -0.000218923 -0.000075293 0.000082824 19 6 -0.000593099 -0.000157338 -0.001139652 20 6 -0.001032252 0.000490309 -0.001045664 21 8 0.001244024 0.000089953 0.000155941 22 8 0.000073333 -0.000675350 0.000551601 23 8 0.000092296 0.000323181 0.000683895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245586 RMS 0.000463293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856101 RMS 0.000196880 Search for a local minimum. Step number 10 out of a maximum of 138 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 7 9 10 DE= -3.21D-04 DEPred=-3.68D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 1.0091D+00 9.4913D-01 Trust test= 8.73D-01 RLast= 3.16D-01 DXMaxT set to 9.49D-01 ITU= 1 0 -1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00219 0.00563 0.00692 0.00834 0.01337 Eigenvalues --- 0.01843 0.02095 0.02376 0.02834 0.03309 Eigenvalues --- 0.03755 0.04064 0.04483 0.04749 0.04788 Eigenvalues --- 0.04929 0.05056 0.05123 0.05283 0.05524 Eigenvalues --- 0.05600 0.06411 0.07647 0.07778 0.07990 Eigenvalues --- 0.08392 0.08744 0.09053 0.09540 0.10598 Eigenvalues --- 0.12369 0.15779 0.15923 0.16033 0.19078 Eigenvalues --- 0.22447 0.23984 0.24366 0.24967 0.25159 Eigenvalues --- 0.26015 0.26040 0.26545 0.27615 0.28623 Eigenvalues --- 0.29054 0.29384 0.31444 0.35429 0.36880 Eigenvalues --- 0.37164 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37242 0.37296 0.37499 0.37761 Eigenvalues --- 0.47521 0.80122 0.94932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.68500769D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96980 0.03020 Iteration 1 RMS(Cart)= 0.01222392 RMS(Int)= 0.00007642 Iteration 2 RMS(Cart)= 0.00009531 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85966 0.00078 0.00020 0.00227 0.00248 2.86214 R2 2.52908 0.00056 0.00017 0.00077 0.00096 2.53004 R3 2.05311 0.00009 -0.00003 0.00013 0.00010 2.05321 R4 2.93898 0.00036 -0.00003 0.00045 0.00042 2.93940 R5 2.06483 0.00003 -0.00007 0.00004 -0.00003 2.06480 R6 2.95312 -0.00004 -0.00008 -0.00137 -0.00146 2.95167 R7 2.85989 0.00086 0.00025 0.00220 0.00245 2.86234 R8 2.94051 -0.00019 -0.00011 -0.00086 -0.00097 2.93954 R9 2.06463 0.00007 -0.00007 0.00024 0.00017 2.06479 R10 2.94914 0.00057 0.00008 0.00128 0.00135 2.95050 R11 2.05314 0.00009 -0.00003 0.00013 0.00010 2.05324 R12 2.07270 -0.00036 -0.00004 -0.00091 -0.00095 2.07175 R13 2.06746 0.00000 -0.00006 -0.00010 -0.00016 2.06730 R14 2.93976 -0.00006 -0.00008 -0.00038 -0.00046 2.93929 R15 2.07056 0.00021 -0.00008 0.00069 0.00061 2.07116 R16 2.06734 0.00000 -0.00009 0.00001 -0.00008 2.06727 R17 2.06900 -0.00012 -0.00005 -0.00059 -0.00064 2.06836 R18 2.90917 0.00017 -0.00003 0.00029 0.00023 2.90940 R19 2.87603 -0.00019 0.00006 -0.00125 -0.00120 2.87483 R20 2.06758 0.00011 -0.00010 0.00048 0.00038 2.06796 R21 2.87309 0.00024 0.00006 0.00115 0.00121 2.87430 R22 2.63095 0.00030 0.00030 -0.00008 0.00024 2.63119 R23 2.26370 -0.00048 0.00017 -0.00060 -0.00043 2.26327 R24 2.63039 0.00034 0.00016 0.00102 0.00119 2.63158 R25 2.26387 -0.00062 0.00019 -0.00094 -0.00075 2.26312 A1 1.99853 -0.00012 -0.00008 -0.00071 -0.00082 1.99771 A2 2.11984 0.00001 0.00007 0.00039 0.00045 2.12029 A3 2.16481 0.00010 0.00000 0.00030 0.00029 2.16510 A4 1.88152 0.00004 0.00043 -0.00253 -0.00211 1.87941 A5 1.97541 -0.00013 -0.00010 -0.00025 -0.00035 1.97506 A6 1.85756 0.00010 -0.00021 0.00202 0.00180 1.85937 A7 1.93338 0.00019 0.00008 0.00084 0.00094 1.93431 A8 1.89702 -0.00012 -0.00014 0.00110 0.00095 1.89797 A9 1.91595 -0.00009 -0.00007 -0.00110 -0.00116 1.91479 A10 1.87416 0.00018 -0.00024 0.00398 0.00373 1.87789 A11 1.97418 -0.00008 -0.00002 0.00031 0.00030 1.97448 A12 1.86139 -0.00002 0.00027 -0.00114 -0.00088 1.86052 A13 1.93753 -0.00010 -0.00012 -0.00226 -0.00237 1.93516 A14 1.90006 -0.00011 -0.00001 -0.00151 -0.00153 1.89852 A15 1.91362 0.00013 0.00013 0.00063 0.00076 1.91439 A16 1.99875 -0.00017 -0.00008 -0.00043 -0.00053 1.99822 A17 2.16467 0.00012 -0.00002 0.00053 0.00051 2.16518 A18 2.11938 0.00006 0.00011 0.00014 0.00024 2.11962 A19 1.91497 0.00004 -0.00017 0.00202 0.00187 1.91684 A20 1.89994 -0.00001 0.00033 -0.00228 -0.00194 1.89801 A21 1.91241 0.00010 0.00007 -0.00081 -0.00081 1.91161 A22 1.85632 0.00011 0.00000 0.00236 0.00235 1.85868 A23 1.94149 -0.00012 -0.00013 0.00100 0.00089 1.94238 A24 1.93763 -0.00012 -0.00010 -0.00224 -0.00233 1.93531 A25 1.90961 0.00008 -0.00008 0.00117 0.00102 1.91063 A26 1.91830 0.00013 0.00025 -0.00038 -0.00011 1.91819 A27 1.89712 -0.00020 -0.00033 0.00019 -0.00012 1.89700 A28 1.94301 -0.00011 -0.00003 -0.00081 -0.00082 1.94219 A29 1.93385 0.00008 -0.00003 0.00082 0.00081 1.93466 A30 1.86102 0.00001 0.00021 -0.00102 -0.00082 1.86020 A31 1.90624 -0.00013 0.00016 -0.00228 -0.00212 1.90412 A32 1.91779 0.00000 0.00008 -0.00231 -0.00226 1.91552 A33 1.97578 0.00000 0.00008 -0.00102 -0.00091 1.97487 A34 1.96504 0.00009 -0.00017 0.00209 0.00193 1.96697 A35 1.87557 0.00010 -0.00014 0.00345 0.00331 1.87888 A36 1.82319 -0.00004 -0.00004 0.00037 0.00033 1.82352 A37 1.91259 0.00005 -0.00011 0.00223 0.00209 1.91468 A38 1.90486 -0.00015 -0.00025 -0.00056 -0.00080 1.90406 A39 1.97127 0.00018 -0.00008 0.00216 0.00210 1.97337 A40 1.96973 0.00000 0.00003 -0.00212 -0.00208 1.96766 A41 1.82461 -0.00013 0.00007 -0.00103 -0.00097 1.82365 A42 1.88087 0.00006 0.00036 -0.00072 -0.00038 1.88050 A43 1.91547 0.00030 0.00000 0.00141 0.00138 1.91686 A44 2.24927 -0.00006 -0.00011 -0.00061 -0.00074 2.24853 A45 2.11819 -0.00023 0.00012 -0.00056 -0.00046 2.11773 A46 1.91530 0.00042 0.00011 0.00123 0.00132 1.91662 A47 2.24966 -0.00026 -0.00021 -0.00045 -0.00067 2.24900 A48 2.11802 -0.00016 0.00011 -0.00064 -0.00053 2.11749 A49 1.94605 -0.00055 -0.00017 -0.00179 -0.00195 1.94410 D1 -1.01669 0.00025 0.00052 0.00217 0.00271 -1.01398 D2 3.12197 0.00007 0.00017 0.00308 0.00326 3.12523 D3 1.01597 0.00018 0.00046 0.00324 0.00369 1.01966 D4 2.12188 0.00005 -0.00017 -0.00731 -0.00747 2.11442 D5 -0.02264 -0.00014 -0.00052 -0.00641 -0.00692 -0.02956 D6 -2.12865 -0.00002 -0.00023 -0.00625 -0.00649 -2.13513 D7 0.01250 -0.00012 -0.00025 -0.00869 -0.00894 0.00356 D8 3.12453 0.00001 0.00042 0.00046 0.00088 3.12541 D9 -3.12598 0.00009 0.00046 0.00107 0.00154 -3.12445 D10 -0.01396 0.00022 0.00113 0.01023 0.01136 -0.00260 D11 3.07634 0.00005 -0.00127 0.01834 0.01706 3.09340 D12 -1.18199 0.00020 -0.00118 0.02100 0.01982 -1.16217 D13 0.93999 0.00010 -0.00105 0.01631 0.01526 0.95525 D14 -1.03679 0.00003 -0.00105 0.01686 0.01580 -1.02099 D15 0.98806 0.00019 -0.00096 0.01952 0.01857 1.00663 D16 3.11005 0.00009 -0.00083 0.01483 0.01400 3.12406 D17 1.06960 -0.00003 -0.00117 0.01673 0.01556 1.08517 D18 3.09446 0.00012 -0.00108 0.01939 0.01833 3.11279 D19 -1.06674 0.00003 -0.00095 0.01470 0.01376 -1.05297 D20 -0.98327 -0.00009 -0.00093 0.01065 0.00973 -0.97353 D21 1.18179 -0.00015 -0.00113 0.00910 0.00798 1.18976 D22 -3.00969 -0.00007 -0.00090 0.00920 0.00831 -3.00138 D23 1.03899 -0.00005 -0.00061 0.00930 0.00868 1.04767 D24 -3.07915 -0.00012 -0.00081 0.00775 0.00693 -3.07222 D25 -0.98744 -0.00003 -0.00058 0.00784 0.00725 -0.98018 D26 -3.12709 0.00005 -0.00064 0.01035 0.00971 -3.11738 D27 -0.96204 -0.00001 -0.00084 0.00880 0.00796 -0.95408 D28 1.12967 0.00007 -0.00061 0.00889 0.00829 1.13796 D29 1.00878 0.00007 0.00041 0.00222 0.00261 1.01139 D30 -2.10410 -0.00006 -0.00024 -0.00669 -0.00693 -2.11103 D31 -3.13067 0.00002 0.00008 0.00238 0.00246 -3.12821 D32 0.03964 -0.00011 -0.00058 -0.00652 -0.00709 0.03256 D33 -1.02571 0.00012 0.00041 0.00258 0.00300 -1.02272 D34 2.14460 -0.00001 -0.00024 -0.00632 -0.00655 2.13805 D35 -0.97856 -0.00001 -0.00108 0.01552 0.01445 -0.96410 D36 -3.11713 -0.00001 -0.00115 0.01601 0.01488 -3.10225 D37 1.13532 0.00002 -0.00136 0.01735 0.01599 1.15131 D38 3.13842 0.00003 -0.00082 0.01389 0.01307 -3.13169 D39 0.99985 0.00003 -0.00089 0.01438 0.01350 1.01334 D40 -1.03089 0.00005 -0.00110 0.01571 0.01461 -1.01628 D41 1.03036 0.00001 -0.00089 0.01550 0.01460 1.04496 D42 -1.10821 0.00001 -0.00097 0.01599 0.01502 -1.09319 D43 -3.13895 0.00003 -0.00118 0.01733 0.01613 -3.12281 D44 -1.20959 0.00017 -0.00074 0.01238 0.01164 -1.19795 D45 0.95394 0.00019 -0.00079 0.01194 0.01114 0.96508 D46 2.98473 0.00014 -0.00073 0.01025 0.00950 2.99423 D47 3.05642 0.00002 -0.00059 0.00909 0.00851 3.06493 D48 -1.06323 0.00004 -0.00064 0.00864 0.00801 -1.05522 D49 0.96756 -0.00001 -0.00058 0.00695 0.00637 0.97393 D50 0.93374 0.00014 -0.00052 0.01242 0.01191 0.94566 D51 3.09728 0.00016 -0.00057 0.01197 0.01141 3.10869 D52 -1.15512 0.00011 -0.00051 0.01029 0.00977 -1.14535 D53 0.02777 -0.00012 0.00136 -0.02251 -0.02115 0.00662 D54 2.15152 0.00002 0.00160 -0.02274 -0.02114 2.13038 D55 -2.06370 0.00002 0.00183 -0.02400 -0.02216 -2.08586 D56 -2.09269 -0.00017 0.00161 -0.02516 -0.02355 -2.11624 D57 0.03106 -0.00002 0.00185 -0.02539 -0.02353 0.00753 D58 2.09903 -0.00002 0.00208 -0.02665 -0.02456 2.07447 D59 2.12694 -0.00015 0.00175 -0.02731 -0.02556 2.10138 D60 -2.03250 -0.00001 0.00200 -0.02753 -0.02554 -2.05804 D61 0.03547 -0.00001 0.00223 -0.02880 -0.02657 0.00890 D62 0.02133 -0.00012 0.00107 -0.01636 -0.01529 0.00604 D63 -2.10529 0.00004 0.00144 -0.01580 -0.01435 -2.11964 D64 2.13871 0.00004 0.00096 -0.01324 -0.01227 2.12644 D65 2.15023 -0.00022 0.00121 -0.01951 -0.01830 2.13193 D66 0.02361 -0.00006 0.00158 -0.01895 -0.01736 0.00625 D67 -2.01557 -0.00006 0.00110 -0.01639 -0.01529 -2.03086 D68 -2.10329 -0.00009 0.00095 -0.01415 -0.01321 -2.11650 D69 2.05328 0.00007 0.00132 -0.01359 -0.01227 2.04101 D70 0.01410 0.00007 0.00084 -0.01104 -0.01019 0.00390 D71 -2.09376 -0.00020 -0.00080 0.01270 0.01194 -2.08182 D72 1.02636 0.00030 -0.00019 0.02023 0.02006 1.04643 D73 2.08308 -0.00011 -0.00095 0.01383 0.01289 2.09597 D74 -1.07998 0.00039 -0.00034 0.02135 0.02101 -1.05897 D75 -0.00782 -0.00023 -0.00068 0.00959 0.00891 0.00109 D76 3.11230 0.00027 -0.00007 0.01711 0.01704 3.12934 D77 2.06168 0.00017 -0.00089 0.01259 0.01167 2.07335 D78 -1.05561 -0.00027 -0.00160 0.00108 -0.00054 -1.05615 D79 -0.01646 0.00010 -0.00076 0.00939 0.00864 -0.00782 D80 -3.13374 -0.00034 -0.00147 -0.00211 -0.00358 -3.13732 D81 -2.11607 0.00013 -0.00101 0.01274 0.01173 -2.10434 D82 1.04983 -0.00030 -0.00172 0.00123 -0.00049 1.04935 D83 0.01227 -0.00026 0.00036 -0.00362 -0.00327 0.00900 D84 3.13170 0.00014 0.00101 0.00687 0.00786 3.13956 D85 -0.00257 0.00031 0.00022 -0.00397 -0.00374 -0.00631 D86 -3.12459 -0.00014 -0.00034 -0.01083 -0.01114 -3.13573 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.066530 0.001800 NO RMS Displacement 0.012219 0.001200 NO Predicted change in Energy=-4.237086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238021 -1.040355 0.455047 2 6 0 -0.957182 -1.344228 -0.293991 3 6 0 -1.258847 1.150139 0.350359 4 6 0 -2.392441 0.246731 0.789783 5 1 0 -2.962612 -1.818374 0.679011 6 1 0 -3.258413 0.638915 1.315922 7 6 0 -0.943390 -0.469924 -1.580408 8 1 0 -0.005495 -0.626183 -2.126176 9 1 0 -1.747390 -0.805319 -2.242117 10 6 0 -1.130036 1.025322 -1.194804 11 1 0 -0.291513 1.635312 -1.549816 12 1 0 -2.032638 1.436621 -1.656183 13 1 0 -1.401159 2.192269 0.646296 14 1 0 -0.845164 -2.402394 -0.542206 15 6 0 0.040217 0.588768 1.009954 16 1 0 -0.011016 0.745538 2.091983 17 6 0 0.217002 -0.893217 0.632069 18 1 0 0.256573 -1.550739 1.505930 19 6 0 1.573264 -0.951800 -0.053938 20 6 0 1.306863 1.263657 0.505507 21 8 0 2.136326 0.320923 -0.096577 22 8 0 1.616313 2.419173 0.562536 23 8 0 2.136846 -1.898310 -0.523951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514577 0.000000 3 C 2.401667 2.593850 0.000000 4 C 1.338837 2.401184 1.514686 0.000000 5 H 1.086511 2.278880 3.438444 2.145233 0.000000 6 H 2.145286 3.438072 2.278580 1.086525 2.555664 7 C 2.478818 1.555463 2.540074 2.868998 3.316707 8 H 3.437794 2.185910 3.295367 3.868115 4.246756 9 H 2.751483 2.170265 3.283812 3.273426 3.322053 10 C 2.866471 2.540888 1.555538 2.477590 3.867314 11 H 3.868793 3.301192 2.186732 3.437409 4.902080 12 H 3.261117 3.278002 2.169570 2.743728 4.112538 13 H 3.344663 3.686199 1.092641 2.188229 4.304005 14 H 2.188541 1.092645 3.686231 3.344567 2.513172 15 C 2.855229 2.536050 1.561336 2.466433 3.862750 16 H 3.290672 3.309867 2.180375 2.759659 4.157168 17 C 2.465790 1.561956 2.536295 2.851938 3.311806 18 H 2.754604 2.180725 3.305538 3.280403 3.334452 19 C 3.846141 2.571922 3.549994 4.227903 4.675718 20 C 4.228146 3.544878 2.572902 3.847051 5.268532 21 O 4.614355 3.518734 3.523429 4.615286 5.583663 22 O 5.180326 4.638934 3.149923 4.565223 6.239946 23 O 4.564425 3.151649 4.646309 5.180882 5.240036 6 7 8 9 10 6 H 0.000000 7 C 3.870088 0.000000 8 H 4.902039 1.096325 0.000000 9 H 4.126578 1.093968 1.754916 0.000000 10 C 3.314067 1.555406 2.204432 2.197552 0.000000 11 H 4.243555 2.204063 2.351246 2.924984 1.096012 12 H 3.312441 2.197070 2.930080 2.334733 1.093950 13 H 2.512111 3.500718 4.192630 4.177120 2.196569 14 H 4.304180 2.195894 2.523674 2.500872 3.500896 15 C 3.313169 2.966190 3.363556 3.964213 2.533975 16 H 3.340543 3.979085 4.435596 4.919814 3.483310 17 C 3.859221 2.533918 2.780059 3.482457 2.971997 18 H 4.145578 3.483325 3.757084 4.315017 3.981550 19 C 5.268016 2.982593 2.625391 3.979488 3.538138 20 C 4.678549 3.524199 3.495645 4.599843 2.980996 21 O 5.585649 3.508822 3.098980 4.577664 3.517300 22 O 5.244032 4.414880 4.374201 5.438559 3.545913 23 O 6.239508 3.555874 2.962272 4.385660 4.435108 11 12 13 14 15 11 H 0.000000 12 H 1.755651 0.000000 13 H 2.522781 2.504232 0.000000 14 H 4.198199 4.170021 4.778346 0.000000 15 C 2.785269 3.481934 2.186555 3.484272 0.000000 16 H 3.759398 4.314313 2.472961 4.188583 1.094526 17 C 3.378264 3.965491 3.484087 2.187404 1.539588 18 H 4.448472 4.915665 4.182960 2.476691 2.206875 19 C 3.522527 4.612405 4.384369 2.862066 2.419804 20 C 2.630073 3.981844 2.866273 4.378225 1.521293 21 O 3.119923 4.588836 4.070330 4.062551 2.385335 22 O 2.952334 4.382120 3.027150 5.525110 2.456551 23 O 4.408606 5.457867 5.533514 3.024371 3.596425 16 17 18 19 20 16 H 0.000000 17 C 2.206549 0.000000 18 H 2.384943 1.094319 0.000000 19 C 3.161626 1.521015 2.127344 0.000000 20 C 2.126537 2.419901 3.166194 2.300478 0.000000 21 O 3.095347 2.385134 3.099132 1.392365 1.392574 22 O 2.790782 3.596503 4.301057 3.427150 1.197593 23 O 4.294922 2.456093 2.788664 1.197671 3.427344 21 22 23 21 O 0.000000 22 O 2.259978 0.000000 23 O 2.260009 4.482418 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334850 -0.681397 -0.675908 2 6 0 1.111739 -1.299717 -0.031220 3 6 0 1.122181 1.294061 -0.047413 4 6 0 2.338960 0.657393 -0.686457 5 1 0 3.135985 -1.295422 -1.077981 6 1 0 3.144854 1.260164 -1.096017 7 6 0 1.028994 -0.770649 1.429159 8 1 0 0.125994 -1.158914 1.914720 9 1 0 1.879097 -1.163959 1.994312 10 6 0 1.041044 0.784684 1.420119 11 1 0 0.148065 1.192217 1.907714 12 1 0 1.902359 1.170564 1.973257 13 1 0 1.142146 2.386033 -0.080006 14 1 0 1.122626 -2.392170 -0.048629 15 6 0 -0.120744 0.767084 -0.831762 16 1 0 -0.110309 1.186250 -1.842791 17 6 0 -0.124625 -0.772491 -0.826922 18 1 0 -0.110019 -1.198680 -1.834733 19 6 0 -1.451123 -1.147633 -0.184150 20 6 0 -1.443097 1.152831 -0.186072 21 8 0 -2.150277 0.005217 0.163416 22 8 0 -1.879437 2.245392 0.037865 23 8 0 -1.896520 -2.236994 0.037956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708851 0.9083215 0.6740937 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.6441409893 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004235 -0.000157 -0.004538 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755774218 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023997 -0.000024687 0.000275118 2 6 -0.000045525 -0.000008877 -0.000267207 3 6 -0.000089498 0.000223508 -0.000283750 4 6 -0.000192372 0.000023621 -0.000038025 5 1 0.000010264 -0.000069350 -0.000049800 6 1 0.000013609 0.000045680 0.000049554 7 6 0.000119554 -0.000051706 -0.000121998 8 1 -0.000085276 0.000068538 0.000021680 9 1 -0.000105964 0.000033577 0.000026486 10 6 -0.000012722 -0.000098858 0.000063325 11 1 0.000024409 0.000050609 -0.000012867 12 1 -0.000027766 0.000022503 -0.000045097 13 1 -0.000036220 0.000042381 -0.000007735 14 1 0.000006897 -0.000062310 0.000085012 15 6 0.000422515 -0.000051859 0.000327021 16 1 -0.000070716 0.000004215 -0.000035485 17 6 0.000260714 0.000024836 -0.000021395 18 1 -0.000004006 -0.000079428 -0.000031740 19 6 -0.000120249 -0.000370984 -0.000011598 20 6 -0.000337081 0.000148547 -0.000197717 21 8 0.000187488 0.000068509 0.000076726 22 8 0.000045640 0.000040157 0.000164169 23 8 0.000012306 0.000021380 0.000035323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422515 RMS 0.000132333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342930 RMS 0.000061360 Search for a local minimum. Step number 11 out of a maximum of 138 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 7 9 10 11 DE= -4.94D-05 DEPred=-4.24D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.5962D+00 3.7625D-01 Trust test= 1.17D+00 RLast= 1.25D-01 DXMaxT set to 9.49D-01 ITU= 1 1 0 -1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00190 0.00569 0.00684 0.00834 0.01330 Eigenvalues --- 0.01841 0.02088 0.02371 0.02838 0.03314 Eigenvalues --- 0.03712 0.04014 0.04444 0.04720 0.04762 Eigenvalues --- 0.04933 0.05016 0.05120 0.05288 0.05532 Eigenvalues --- 0.05567 0.06382 0.07662 0.07788 0.07971 Eigenvalues --- 0.08364 0.08696 0.09051 0.09595 0.10583 Eigenvalues --- 0.12358 0.15727 0.15937 0.16043 0.19090 Eigenvalues --- 0.22582 0.24011 0.24396 0.24958 0.25313 Eigenvalues --- 0.26006 0.26095 0.26559 0.27632 0.28568 Eigenvalues --- 0.28954 0.29381 0.31192 0.35446 0.36871 Eigenvalues --- 0.37098 0.37223 0.37229 0.37230 0.37230 Eigenvalues --- 0.37233 0.37248 0.37293 0.37433 0.37660 Eigenvalues --- 0.47479 0.80187 0.95850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.63936442D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23610 -0.21865 -0.01745 Iteration 1 RMS(Cart)= 0.00452748 RMS(Int)= 0.00001218 Iteration 2 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86214 0.00011 0.00047 0.00020 0.00067 2.86281 R2 2.53004 0.00007 0.00013 0.00009 0.00023 2.53026 R3 2.05321 0.00003 0.00004 0.00004 0.00008 2.05329 R4 2.93940 0.00011 0.00011 -0.00005 0.00006 2.93946 R5 2.06480 0.00004 0.00003 0.00008 0.00012 2.06492 R6 2.95167 0.00018 -0.00029 0.00035 0.00006 2.95172 R7 2.86234 0.00011 0.00043 -0.00016 0.00028 2.86262 R8 2.93954 0.00001 -0.00016 0.00006 -0.00010 2.93944 R9 2.06479 0.00004 0.00008 0.00008 0.00016 2.06495 R10 2.95050 0.00034 0.00027 0.00118 0.00145 2.95195 R11 2.05324 0.00003 0.00004 0.00003 0.00007 2.05331 R12 2.07175 -0.00009 -0.00020 -0.00006 -0.00026 2.07149 R13 2.06730 0.00005 0.00000 0.00013 0.00013 2.06743 R14 2.93929 0.00005 -0.00006 0.00000 -0.00006 2.93923 R15 2.07116 0.00005 0.00019 0.00005 0.00024 2.07140 R16 2.06727 0.00005 0.00003 0.00013 0.00016 2.06743 R17 2.06836 -0.00003 -0.00012 -0.00009 -0.00021 2.06814 R18 2.90940 0.00019 0.00007 0.00044 0.00049 2.90989 R19 2.87483 -0.00013 -0.00032 -0.00050 -0.00082 2.87400 R20 2.06796 0.00002 0.00015 0.00002 0.00017 2.06813 R21 2.87430 -0.00006 0.00025 -0.00049 -0.00024 2.87406 R22 2.63119 0.00023 -0.00012 0.00068 0.00056 2.63175 R23 2.26327 -0.00003 -0.00020 0.00011 -0.00009 2.26318 R24 2.63158 0.00016 0.00019 0.00049 0.00069 2.63227 R25 2.26312 0.00006 -0.00029 0.00026 -0.00002 2.26310 A1 1.99771 0.00003 -0.00015 0.00036 0.00020 1.99791 A2 2.12029 -0.00009 0.00007 -0.00070 -0.00064 2.11965 A3 2.16510 0.00006 0.00007 0.00034 0.00040 2.16551 A4 1.87941 -0.00003 -0.00075 0.00012 -0.00063 1.87877 A5 1.97506 -0.00001 -0.00002 -0.00033 -0.00035 1.97472 A6 1.85937 -0.00003 0.00055 -0.00062 -0.00007 1.85929 A7 1.93431 0.00005 0.00017 0.00056 0.00074 1.93506 A8 1.89797 0.00009 0.00030 0.00061 0.00091 1.89888 A9 1.91479 -0.00007 -0.00023 -0.00034 -0.00057 1.91423 A10 1.87789 0.00000 0.00102 -0.00015 0.00086 1.87875 A11 1.97448 -0.00002 0.00008 -0.00024 -0.00016 1.97432 A12 1.86052 -0.00006 -0.00036 -0.00108 -0.00145 1.85907 A13 1.93516 0.00000 -0.00049 0.00031 -0.00017 1.93499 A14 1.89852 0.00007 -0.00035 0.00097 0.00061 1.89913 A15 1.91439 0.00001 0.00010 0.00019 0.00030 1.91469 A16 1.99822 -0.00002 -0.00008 -0.00018 -0.00028 1.99794 A17 2.16518 0.00006 0.00013 0.00042 0.00055 2.16573 A18 2.11962 -0.00004 0.00000 -0.00022 -0.00022 2.11940 A19 1.91684 0.00002 0.00054 0.00041 0.00096 1.91780 A20 1.89801 0.00001 -0.00065 -0.00024 -0.00088 1.89712 A21 1.91161 0.00001 -0.00023 -0.00014 -0.00041 1.91120 A22 1.85868 0.00003 0.00055 0.00043 0.00098 1.85965 A23 1.94238 -0.00003 0.00028 -0.00011 0.00018 1.94256 A24 1.93531 -0.00004 -0.00049 -0.00033 -0.00081 1.93450 A25 1.91063 0.00002 0.00029 0.00034 0.00059 1.91123 A26 1.91819 0.00001 -0.00017 -0.00031 -0.00047 1.91772 A27 1.89700 -0.00002 0.00016 0.00033 0.00050 1.89750 A28 1.94219 0.00000 -0.00018 0.00029 0.00013 1.94232 A29 1.93466 -0.00001 0.00021 -0.00032 -0.00010 1.93456 A30 1.86020 -0.00001 -0.00032 -0.00036 -0.00068 1.85952 A31 1.90412 -0.00002 -0.00059 -0.00020 -0.00078 1.90334 A32 1.91552 -0.00002 -0.00058 0.00005 -0.00055 1.91498 A33 1.97487 0.00000 -0.00026 0.00001 -0.00024 1.97462 A34 1.96697 0.00003 0.00055 0.00013 0.00068 1.96765 A35 1.87888 -0.00002 0.00086 -0.00019 0.00067 1.87955 A36 1.82352 0.00003 0.00010 0.00021 0.00031 1.82382 A37 1.91468 -0.00005 0.00056 -0.00019 0.00034 1.91502 A38 1.90406 -0.00004 -0.00005 -0.00062 -0.00066 1.90340 A39 1.97337 0.00007 0.00054 0.00057 0.00113 1.97450 A40 1.96766 0.00004 -0.00051 0.00052 0.00002 1.96767 A41 1.82365 0.00004 -0.00027 0.00044 0.00017 1.82381 A42 1.88050 -0.00006 -0.00029 -0.00065 -0.00095 1.87955 A43 1.91686 -0.00007 0.00033 -0.00078 -0.00046 1.91640 A44 2.24853 0.00005 -0.00011 0.00032 0.00021 2.24874 A45 2.11773 0.00002 -0.00018 0.00045 0.00027 2.11801 A46 1.91662 -0.00002 0.00025 -0.00057 -0.00034 1.91628 A47 2.24900 -0.00004 -0.00004 0.00007 0.00003 2.24903 A48 2.11749 0.00006 -0.00019 0.00052 0.00033 2.11783 A49 1.94410 0.00002 -0.00036 0.00070 0.00034 1.94443 D1 -1.01398 0.00005 0.00034 0.00086 0.00121 -1.01277 D2 3.12523 0.00002 0.00067 0.00027 0.00094 3.12617 D3 1.01966 0.00013 0.00061 0.00130 0.00191 1.02156 D4 2.11442 -0.00001 -0.00166 0.00037 -0.00129 2.11313 D5 -0.02956 -0.00004 -0.00133 -0.00021 -0.00155 -0.03111 D6 -2.13513 0.00007 -0.00140 0.00082 -0.00059 -2.13572 D7 0.00356 -0.00004 -0.00197 -0.00113 -0.00310 0.00047 D8 3.12541 -0.00002 -0.00003 0.00023 0.00020 3.12561 D9 -3.12445 0.00002 0.00010 -0.00062 -0.00052 -3.12497 D10 -0.00260 0.00004 0.00203 0.00074 0.00277 0.00017 D11 3.09340 -0.00002 0.00476 -0.00016 0.00459 3.09799 D12 -1.16217 0.00003 0.00536 0.00044 0.00580 -1.15638 D13 0.95525 0.00000 0.00421 -0.00020 0.00401 0.95926 D14 -1.02099 -0.00002 0.00434 -0.00013 0.00421 -1.01678 D15 1.00663 0.00003 0.00494 0.00047 0.00541 1.01204 D16 3.12406 0.00000 0.00378 -0.00017 0.00362 3.12768 D17 1.08517 -0.00001 0.00435 0.00019 0.00455 1.08972 D18 3.11279 0.00004 0.00495 0.00079 0.00575 3.11854 D19 -1.05297 0.00000 0.00380 0.00016 0.00396 -1.04901 D20 -0.97353 -0.00002 0.00284 0.00092 0.00376 -0.96978 D21 1.18976 -0.00003 0.00254 0.00103 0.00357 1.19333 D22 -3.00138 -0.00008 0.00248 0.00014 0.00264 -2.99875 D23 1.04767 -0.00003 0.00240 0.00103 0.00343 1.05109 D24 -3.07222 -0.00003 0.00210 0.00114 0.00323 -3.06899 D25 -0.98018 -0.00009 0.00205 0.00026 0.00231 -0.97788 D26 -3.11738 0.00005 0.00266 0.00189 0.00455 -3.11282 D27 -0.95408 0.00005 0.00236 0.00200 0.00436 -0.94971 D28 1.13796 -0.00001 0.00231 0.00112 0.00343 1.14139 D29 1.01139 0.00003 0.00038 0.00051 0.00088 1.01227 D30 -2.11103 0.00001 -0.00150 -0.00082 -0.00232 -2.11335 D31 -3.12821 0.00002 0.00054 0.00064 0.00118 -3.12703 D32 0.03256 -0.00001 -0.00134 -0.00069 -0.00203 0.03053 D33 -1.02272 -0.00002 0.00047 0.00001 0.00048 -1.02223 D34 2.13805 -0.00004 -0.00141 -0.00132 -0.00272 2.13533 D35 -0.96410 0.00001 0.00403 0.00012 0.00415 -0.95995 D36 -3.10225 -0.00001 0.00418 -0.00027 0.00391 -3.09834 D37 1.15131 0.00000 0.00456 0.00014 0.00470 1.15601 D38 -3.13169 0.00003 0.00356 0.00032 0.00388 -3.12782 D39 1.01334 0.00001 0.00370 -0.00007 0.00364 1.01698 D40 -1.01628 0.00002 0.00409 0.00035 0.00443 -1.01185 D41 1.04496 -0.00003 0.00396 -0.00074 0.00322 1.04817 D42 -1.09319 -0.00005 0.00411 -0.00113 0.00297 -1.09022 D43 -3.12281 -0.00004 0.00449 -0.00071 0.00377 -3.11905 D44 -1.19795 0.00006 0.00318 0.00182 0.00499 -1.19296 D45 0.96508 0.00007 0.00309 0.00188 0.00497 0.97005 D46 2.99423 0.00010 0.00267 0.00219 0.00484 2.99908 D47 3.06493 0.00005 0.00235 0.00208 0.00445 3.06938 D48 -1.05522 0.00007 0.00226 0.00215 0.00442 -1.05080 D49 0.97393 0.00009 0.00184 0.00245 0.00429 0.97823 D50 0.94566 0.00000 0.00311 0.00097 0.00409 0.94974 D51 3.10869 0.00001 0.00302 0.00104 0.00406 3.11275 D52 -1.14535 0.00004 0.00260 0.00134 0.00394 -1.14141 D53 0.00662 -0.00003 -0.00578 -0.00033 -0.00611 0.00051 D54 2.13038 0.00000 -0.00592 -0.00029 -0.00621 2.12417 D55 -2.08586 -0.00002 -0.00629 -0.00076 -0.00705 -2.09291 D56 -2.11624 -0.00005 -0.00649 -0.00068 -0.00716 -2.12340 D57 0.00753 -0.00002 -0.00663 -0.00064 -0.00727 0.00026 D58 2.07447 -0.00003 -0.00700 -0.00111 -0.00810 2.06637 D59 2.10138 -0.00004 -0.00705 -0.00093 -0.00798 2.09340 D60 -2.05804 -0.00001 -0.00718 -0.00089 -0.00808 -2.06612 D61 0.00890 -0.00002 -0.00756 -0.00136 -0.00892 -0.00002 D62 0.00604 -0.00004 -0.00423 -0.00189 -0.00612 -0.00008 D63 -2.11964 0.00001 -0.00422 -0.00131 -0.00553 -2.12517 D64 2.12644 0.00004 -0.00345 -0.00106 -0.00450 2.12194 D65 2.13193 -0.00006 -0.00502 -0.00202 -0.00704 2.12488 D66 0.00625 -0.00001 -0.00501 -0.00144 -0.00645 -0.00021 D67 -2.03086 0.00002 -0.00425 -0.00119 -0.00543 -2.03629 D68 -2.11650 -0.00004 -0.00367 -0.00205 -0.00572 -2.12222 D69 2.04101 0.00001 -0.00366 -0.00147 -0.00513 2.03588 D70 0.00390 0.00003 -0.00289 -0.00122 -0.00411 -0.00020 D71 -2.08182 -0.00006 0.00328 0.00083 0.00413 -2.07769 D72 1.04643 0.00007 0.00485 0.00216 0.00702 1.05345 D73 2.09597 -0.00002 0.00359 0.00120 0.00480 2.10077 D74 -1.05897 0.00011 0.00516 0.00253 0.00769 -1.05128 D75 0.00109 -0.00007 0.00250 0.00103 0.00352 0.00462 D76 3.12934 0.00006 0.00406 0.00236 0.00642 3.13576 D77 2.07335 0.00001 0.00327 0.00143 0.00468 2.07803 D78 -1.05615 -0.00001 0.00080 0.00210 0.00289 -1.05326 D79 -0.00782 0.00001 0.00248 0.00107 0.00355 -0.00427 D80 -3.13732 -0.00002 0.00001 0.00175 0.00176 -3.13556 D81 -2.10434 -0.00003 0.00335 0.00056 0.00391 -2.10044 D82 1.04935 -0.00006 0.00088 0.00123 0.00211 1.05146 D83 0.00900 -0.00005 -0.00098 -0.00045 -0.00144 0.00756 D84 3.13956 -0.00003 0.00128 -0.00107 0.00020 3.13976 D85 -0.00631 0.00008 -0.00101 -0.00039 -0.00139 -0.00770 D86 -3.13573 -0.00004 -0.00244 -0.00160 -0.00403 -3.13976 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.028885 0.001800 NO RMS Displacement 0.004527 0.001200 NO Predicted change in Energy=-3.972866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237280 -1.039925 0.457240 2 6 0 -0.957306 -1.345044 -0.293486 3 6 0 -1.258321 1.150438 0.347707 4 6 0 -2.392449 0.248104 0.788463 5 1 0 -2.961455 -1.817970 0.682672 6 1 0 -3.257556 0.641477 1.315214 7 6 0 -0.946784 -0.472975 -1.581490 8 1 0 -0.012412 -0.632469 -2.132064 9 1 0 -1.756035 -0.806807 -2.237677 10 6 0 -1.127712 1.023240 -1.197056 11 1 0 -0.286034 1.629659 -1.551108 12 1 0 -2.027487 1.438240 -1.660843 13 1 0 -1.400586 2.193202 0.641741 14 1 0 -0.845600 -2.403860 -0.539335 15 6 0 0.039614 0.588596 1.010930 16 1 0 -0.016197 0.743519 2.092884 17 6 0 0.218266 -0.892712 0.630215 18 1 0 0.260818 -1.551643 1.502984 19 6 0 1.573728 -0.948289 -0.057345 20 6 0 1.306835 1.265451 0.511907 21 8 0 2.136651 0.325005 -0.094095 22 8 0 1.617862 2.420059 0.577821 23 8 0 2.137527 -1.892767 -0.531051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514933 0.000000 3 C 2.401677 2.594064 0.000000 4 C 1.338957 2.401743 1.514833 0.000000 5 H 1.086555 2.278850 3.438650 2.145605 0.000000 6 H 2.145739 3.438798 2.278607 1.086563 2.556690 7 C 2.478554 1.555496 2.540537 2.868201 3.315772 8 H 3.438103 2.186539 3.298532 3.869039 4.245587 9 H 2.747456 2.169687 3.280662 3.267320 3.317217 10 C 2.867836 2.540521 1.555484 2.478443 3.868910 11 H 3.868785 3.298647 2.186434 3.437916 4.902427 12 H 3.266740 3.280491 2.169958 2.747493 4.119134 13 H 3.344728 3.686506 1.092726 2.188315 4.304356 14 H 2.188664 1.092708 3.686491 3.344952 2.512650 15 C 2.853577 2.536595 1.562103 2.465837 3.860793 16 H 3.284694 3.307952 2.180389 2.755635 4.150237 17 C 2.466029 1.561985 2.536648 2.853478 3.312020 18 H 2.756072 2.180324 3.308125 3.284731 3.335698 19 C 3.846683 2.572801 3.548130 4.228156 4.676735 20 C 4.228297 3.548193 2.572978 3.846580 5.268296 21 O 4.615006 3.521560 3.521699 4.614929 5.584478 22 O 5.181520 4.643992 3.152351 4.565561 6.240354 23 O 4.565413 3.151893 4.643824 5.181229 5.241979 6 7 8 9 10 6 H 0.000000 7 C 3.869440 0.000000 8 H 4.902817 1.096184 0.000000 9 H 4.120088 1.094035 1.755497 0.000000 10 C 3.315641 1.555373 2.204429 2.196988 0.000000 11 H 4.245261 2.204219 2.351510 2.927225 1.096138 12 H 3.317350 2.197034 2.927527 2.333808 1.094037 13 H 2.511922 3.501027 4.195883 4.173422 2.196462 14 H 4.304760 2.196507 2.523651 2.502765 3.501028 15 C 3.311603 2.969941 3.372257 3.965470 2.535107 16 H 3.334905 3.980813 4.443371 4.917754 3.483879 17 C 3.860608 2.534790 2.784084 3.482822 2.970093 18 H 4.150179 3.483648 3.759402 4.314512 3.980987 19 C 5.268071 2.983608 2.630597 3.982610 3.533221 20 C 4.676356 3.533162 3.511850 4.608214 2.984333 21 O 5.584244 3.515207 3.112643 4.585733 3.515697 22 O 5.241832 4.428281 4.395361 5.451869 3.555203 23 O 6.240033 3.554181 2.962066 4.387677 4.428143 11 12 13 14 15 11 H 0.000000 12 H 1.755375 0.000000 13 H 2.523567 2.502971 0.000000 14 H 4.195959 4.173292 4.778695 0.000000 15 C 2.784582 3.483270 2.187518 3.484497 0.000000 16 H 3.759885 4.314903 2.474657 4.185986 1.094414 17 C 3.372662 3.965563 3.484778 2.187059 1.539849 18 H 4.443783 4.917879 4.186390 2.474167 2.207186 19 C 3.512245 4.608197 4.382263 2.864288 2.420069 20 C 2.631713 3.983516 2.864910 4.382000 1.520857 21 O 3.113585 4.586288 4.067390 4.066788 2.384979 22 O 2.963426 4.389095 3.027636 5.530540 2.456157 23 O 4.395640 5.451549 5.530717 3.026604 3.596680 16 17 18 19 20 16 H 0.000000 17 C 2.207176 0.000000 18 H 2.385894 1.094406 0.000000 19 C 3.164421 1.520889 2.126591 0.000000 20 C 2.126574 2.420051 3.164238 2.301287 0.000000 21 O 3.097223 2.384882 3.096969 1.392663 1.392937 22 O 2.788611 3.596674 4.297896 3.427995 1.197582 23 O 4.298089 2.456057 2.788494 1.197625 3.428141 21 22 23 21 O 0.000000 22 O 2.260501 0.000000 23 O 2.260408 4.483315 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336207 -0.669303 -0.683361 2 6 0 1.117110 -1.297008 -0.039303 3 6 0 1.117175 1.297057 -0.038813 4 6 0 2.336036 0.669655 -0.683376 5 1 0 3.138764 -1.277967 -1.090832 6 1 0 3.138250 1.278723 -1.090940 7 6 0 1.037435 -0.777940 1.424865 8 1 0 0.140367 -1.175957 1.913201 9 1 0 1.894487 -1.167502 1.982196 10 6 0 1.037920 0.777432 1.425167 11 1 0 0.141181 1.175553 1.913920 12 1 0 1.895186 1.166307 1.982652 13 1 0 1.132964 2.389383 -0.063800 14 1 0 1.132377 -2.389312 -0.064803 15 6 0 -0.123494 0.770067 -0.828237 16 1 0 -0.110901 1.193204 -1.837463 17 6 0 -0.123500 -0.769782 -0.828426 18 1 0 -0.111118 -1.192690 -1.837743 19 6 0 -1.447441 -1.150573 -0.184002 20 6 0 -1.447532 1.150715 -0.184004 21 8 0 -2.150592 -0.000122 0.164641 22 8 0 -1.889378 2.241614 0.037158 23 8 0 -1.888910 -2.241701 0.037020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703442 0.9078074 0.6737719 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5016902465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001803 -0.000322 -0.001615 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755778145 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016071 0.000038570 0.000064773 2 6 -0.000066489 0.000015691 -0.000129252 3 6 -0.000078127 0.000047639 -0.000098329 4 6 -0.000042216 -0.000080686 -0.000004325 5 1 0.000017991 -0.000023110 -0.000000028 6 1 -0.000003381 -0.000002834 -0.000004871 7 6 -0.000022905 -0.000063938 0.000027938 8 1 -0.000020575 0.000023788 0.000015835 9 1 0.000003598 0.000005190 -0.000015973 10 6 0.000059200 0.000014399 0.000041234 11 1 0.000015993 -0.000003971 -0.000006257 12 1 -0.000010803 -0.000003024 0.000021390 13 1 0.000026729 -0.000016760 0.000020983 14 1 -0.000033061 -0.000003111 0.000010701 15 6 0.000087826 -0.000024824 0.000000982 16 1 -0.000021249 0.000008151 -0.000008953 17 6 0.000083908 0.000079869 0.000048863 18 1 -0.000018352 -0.000003632 -0.000001460 19 6 -0.000105090 -0.000055424 0.000093632 20 6 -0.000049161 -0.000100024 0.000022133 21 8 0.000149938 0.000104265 -0.000038655 22 8 0.000018695 0.000012675 -0.000027597 23 8 0.000023602 0.000031099 -0.000032765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149938 RMS 0.000049644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116650 RMS 0.000022151 Search for a local minimum. Step number 12 out of a maximum of 138 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 DE= -3.93D-06 DEPred=-3.97D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 1.5962D+00 1.2637D-01 Trust test= 9.88D-01 RLast= 4.21D-02 DXMaxT set to 9.49D-01 ITU= 1 1 1 0 -1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00184 0.00568 0.00706 0.00834 0.01340 Eigenvalues --- 0.01845 0.02102 0.02356 0.02839 0.03335 Eigenvalues --- 0.03802 0.03932 0.04543 0.04662 0.04776 Eigenvalues --- 0.04932 0.04972 0.05117 0.05294 0.05528 Eigenvalues --- 0.05538 0.06329 0.07681 0.07795 0.07951 Eigenvalues --- 0.08322 0.08604 0.09018 0.09628 0.10587 Eigenvalues --- 0.12385 0.15708 0.15929 0.16080 0.19089 Eigenvalues --- 0.22556 0.23985 0.24543 0.24906 0.25527 Eigenvalues --- 0.25976 0.26149 0.26584 0.27640 0.28240 Eigenvalues --- 0.28831 0.29549 0.31203 0.35121 0.36854 Eigenvalues --- 0.37095 0.37222 0.37225 0.37230 0.37230 Eigenvalues --- 0.37235 0.37254 0.37292 0.37452 0.37631 Eigenvalues --- 0.47623 0.80172 0.95168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.75941106D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92698 0.11009 -0.03554 -0.00154 Iteration 1 RMS(Cart)= 0.00033827 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86281 0.00001 0.00003 -0.00003 0.00001 2.86282 R2 2.53026 -0.00004 0.00001 -0.00009 -0.00008 2.53018 R3 2.05329 0.00000 0.00000 0.00001 0.00001 2.05330 R4 2.93946 -0.00004 0.00001 -0.00015 -0.00013 2.93933 R5 2.06492 0.00000 -0.00001 -0.00001 -0.00001 2.06491 R6 2.95172 0.00012 -0.00005 0.00041 0.00035 2.95208 R7 2.86262 0.00007 0.00006 0.00022 0.00028 2.86289 R8 2.93944 -0.00005 -0.00002 -0.00019 -0.00022 2.93922 R9 2.06495 -0.00001 0.00000 -0.00003 -0.00004 2.06492 R10 2.95195 0.00006 -0.00006 0.00029 0.00023 2.95218 R11 2.05331 0.00000 0.00000 0.00000 0.00000 2.05330 R12 2.07149 -0.00003 -0.00001 -0.00006 -0.00008 2.07141 R13 2.06743 0.00001 -0.00001 0.00002 0.00001 2.06744 R14 2.93923 0.00000 -0.00001 0.00001 0.00000 2.93923 R15 2.07140 0.00001 0.00001 0.00002 0.00003 2.07143 R16 2.06743 0.00000 -0.00001 0.00001 0.00000 2.06743 R17 2.06814 -0.00001 -0.00001 -0.00003 -0.00004 2.06811 R18 2.90989 -0.00005 -0.00003 -0.00012 -0.00015 2.90974 R19 2.87400 0.00001 0.00001 -0.00004 -0.00003 2.87398 R20 2.06813 0.00000 0.00001 0.00000 0.00001 2.06813 R21 2.87406 0.00000 0.00006 -0.00007 -0.00001 2.87405 R22 2.63175 0.00007 -0.00005 0.00025 0.00020 2.63196 R23 2.26318 0.00000 -0.00002 0.00001 -0.00001 2.26317 R24 2.63227 -0.00002 -0.00001 0.00001 0.00000 2.63227 R25 2.26310 0.00002 -0.00004 0.00005 0.00001 2.26312 A1 1.99791 0.00000 -0.00004 -0.00002 -0.00006 1.99785 A2 2.11965 -0.00003 0.00006 -0.00021 -0.00015 2.11951 A3 2.16551 0.00003 -0.00002 0.00023 0.00021 2.16571 A4 1.87877 0.00002 -0.00005 0.00019 0.00014 1.87891 A5 1.97472 -0.00002 0.00002 -0.00031 -0.00029 1.97443 A6 1.85929 -0.00001 0.00008 -0.00022 -0.00014 1.85916 A7 1.93506 0.00000 -0.00002 0.00013 0.00010 1.93516 A8 1.89888 0.00000 -0.00002 0.00010 0.00008 1.89895 A9 1.91423 0.00001 0.00000 0.00011 0.00011 1.91434 A10 1.87875 0.00000 0.00009 0.00018 0.00026 1.87901 A11 1.97432 0.00001 0.00002 0.00006 0.00008 1.97441 A12 1.85907 0.00000 0.00006 -0.00005 0.00001 1.85908 A13 1.93499 0.00001 -0.00007 0.00020 0.00013 1.93512 A14 1.89913 0.00000 -0.00010 -0.00011 -0.00021 1.89892 A15 1.91469 -0.00002 0.00000 -0.00028 -0.00028 1.91441 A16 1.99794 -0.00001 0.00000 -0.00001 -0.00001 1.99793 A17 2.16573 0.00000 -0.00002 0.00002 0.00000 2.16573 A18 2.11940 0.00001 0.00002 -0.00001 0.00001 2.11941 A19 1.91780 0.00001 0.00001 -0.00003 -0.00002 1.91778 A20 1.89712 0.00001 -0.00002 0.00019 0.00016 1.89729 A21 1.91120 -0.00001 0.00000 0.00001 0.00000 1.91120 A22 1.85965 0.00000 0.00002 0.00005 0.00006 1.85971 A23 1.94256 -0.00001 0.00003 -0.00026 -0.00024 1.94233 A24 1.93450 0.00000 -0.00002 0.00006 0.00004 1.93454 A25 1.91123 0.00001 0.00000 0.00000 -0.00001 1.91122 A26 1.91772 0.00000 0.00002 0.00006 0.00008 1.91780 A27 1.89750 -0.00002 -0.00002 -0.00015 -0.00017 1.89733 A28 1.94232 0.00000 -0.00004 0.00000 -0.00003 1.94229 A29 1.93456 -0.00001 0.00004 0.00000 0.00004 1.93460 A30 1.85952 0.00001 0.00001 0.00009 0.00010 1.85962 A31 1.90334 -0.00002 -0.00003 -0.00024 -0.00027 1.90307 A32 1.91498 -0.00001 -0.00005 -0.00002 -0.00007 1.91490 A33 1.97462 0.00002 -0.00002 0.00010 0.00008 1.97471 A34 1.96765 0.00001 0.00003 0.00010 0.00013 1.96778 A35 1.87955 0.00000 0.00008 0.00009 0.00017 1.87972 A36 1.82382 0.00000 -0.00001 -0.00001 -0.00001 1.82381 A37 1.91502 0.00000 0.00006 -0.00005 0.00001 1.91503 A38 1.90340 -0.00002 0.00003 -0.00023 -0.00020 1.90320 A39 1.97450 0.00003 0.00000 0.00022 0.00022 1.97472 A40 1.96767 0.00001 -0.00008 0.00006 -0.00001 1.96766 A41 1.82381 -0.00001 -0.00005 0.00001 -0.00004 1.82377 A42 1.87955 0.00000 0.00004 0.00001 0.00005 1.87960 A43 1.91640 0.00005 0.00009 0.00009 0.00017 1.91657 A44 2.24874 0.00003 -0.00004 0.00012 0.00008 2.24882 A45 2.11801 -0.00008 -0.00004 -0.00022 -0.00026 2.11774 A46 1.91628 0.00006 0.00007 0.00015 0.00022 1.91650 A47 2.24903 0.00000 -0.00002 0.00000 -0.00001 2.24902 A48 2.11783 -0.00006 -0.00005 -0.00015 -0.00020 2.11762 A49 1.94443 -0.00010 -0.00009 -0.00024 -0.00033 1.94411 D1 -1.01277 0.00001 -0.00001 0.00037 0.00036 -1.01241 D2 3.12617 0.00001 0.00004 0.00028 0.00032 3.12649 D3 1.02156 0.00001 -0.00003 0.00047 0.00045 1.02201 D4 2.11313 0.00000 -0.00017 0.00038 0.00021 2.11334 D5 -0.03111 0.00000 -0.00012 0.00029 0.00017 -0.03094 D6 -2.13572 0.00001 -0.00019 0.00049 0.00030 -2.13542 D7 0.00047 -0.00002 -0.00009 -0.00043 -0.00052 -0.00005 D8 3.12561 -0.00001 0.00000 -0.00013 -0.00013 3.12548 D9 -3.12497 -0.00001 0.00007 -0.00043 -0.00036 -3.12533 D10 0.00017 0.00000 0.00016 -0.00013 0.00003 0.00020 D11 3.09799 -0.00001 0.00036 -0.00015 0.00021 3.09820 D12 -1.15638 0.00000 0.00037 -0.00001 0.00036 -1.15601 D13 0.95926 0.00001 0.00033 0.00019 0.00051 0.95978 D14 -1.01678 -0.00002 0.00033 -0.00033 0.00001 -1.01677 D15 1.01204 -0.00001 0.00034 -0.00018 0.00016 1.01220 D16 3.12768 0.00000 0.00030 0.00001 0.00031 3.12799 D17 1.08972 0.00000 0.00030 -0.00005 0.00026 1.08997 D18 3.11854 0.00001 0.00031 0.00010 0.00041 3.11895 D19 -1.04901 0.00001 0.00027 0.00029 0.00056 -1.04845 D20 -0.96978 -0.00002 0.00013 -0.00027 -0.00014 -0.96992 D21 1.19333 -0.00002 0.00009 -0.00038 -0.00028 1.19304 D22 -2.99875 -0.00001 0.00016 -0.00038 -0.00022 -2.99897 D23 1.05109 0.00000 0.00010 -0.00011 -0.00001 1.05108 D24 -3.06899 0.00000 0.00006 -0.00022 -0.00016 -3.06915 D25 -0.97788 0.00000 0.00013 -0.00022 -0.00009 -0.97797 D26 -3.11282 0.00001 0.00006 0.00017 0.00023 -3.11259 D27 -0.94971 0.00001 0.00002 0.00007 0.00009 -0.94963 D28 1.14139 0.00001 0.00009 0.00006 0.00015 1.14154 D29 1.01227 0.00000 0.00001 0.00011 0.00012 1.01239 D30 -2.11335 -0.00001 -0.00008 -0.00018 -0.00026 -2.11361 D31 -3.12703 0.00002 0.00000 0.00052 0.00052 -3.12651 D32 0.03053 0.00001 -0.00009 0.00023 0.00015 0.03067 D33 -1.02223 -0.00001 0.00005 0.00017 0.00023 -1.02200 D34 2.13533 -0.00001 -0.00003 -0.00012 -0.00015 2.13518 D35 -0.95995 0.00002 0.00029 0.00040 0.00069 -0.95926 D36 -3.09834 0.00001 0.00032 0.00035 0.00068 -3.09766 D37 1.15601 0.00001 0.00032 0.00030 0.00062 1.15663 D38 -3.12782 0.00000 0.00024 0.00008 0.00032 -3.12749 D39 1.01698 -0.00001 0.00028 0.00004 0.00032 1.01730 D40 -1.01185 -0.00001 0.00027 -0.00002 0.00025 -1.01160 D41 1.04817 0.00003 0.00035 0.00038 0.00073 1.04890 D42 -1.09022 0.00002 0.00039 0.00033 0.00072 -1.08949 D43 -3.11905 0.00001 0.00038 0.00028 0.00066 -3.11839 D44 -1.19296 0.00000 0.00010 0.00003 0.00013 -1.19283 D45 0.97005 0.00000 0.00009 -0.00002 0.00007 0.97012 D46 2.99908 0.00000 0.00004 0.00002 0.00005 2.99913 D47 3.06938 0.00000 0.00002 -0.00010 -0.00008 3.06930 D48 -1.05080 -0.00001 0.00001 -0.00015 -0.00014 -1.05094 D49 0.97823 0.00000 -0.00005 -0.00011 -0.00015 0.97807 D50 0.94974 0.00000 0.00017 -0.00010 0.00007 0.94981 D51 3.11275 0.00000 0.00016 -0.00015 0.00001 3.11276 D52 -1.14141 0.00000 0.00010 -0.00011 -0.00001 -1.14142 D53 0.00051 -0.00001 -0.00041 -0.00041 -0.00082 -0.00031 D54 2.12417 0.00000 -0.00041 -0.00033 -0.00074 2.12343 D55 -2.09291 0.00001 -0.00040 -0.00022 -0.00062 -2.09353 D56 -2.12340 -0.00001 -0.00043 -0.00021 -0.00064 -2.12404 D57 0.00026 0.00000 -0.00044 -0.00013 -0.00056 -0.00030 D58 2.06637 0.00001 -0.00042 -0.00002 -0.00044 2.06593 D59 2.09340 0.00000 -0.00045 -0.00013 -0.00059 2.09281 D60 -2.06612 0.00001 -0.00046 -0.00005 -0.00051 -2.06663 D61 -0.00002 0.00002 -0.00045 0.00006 -0.00039 -0.00041 D62 -0.00008 0.00000 -0.00017 0.00007 -0.00010 -0.00018 D63 -2.12517 0.00002 -0.00020 0.00036 0.00016 -2.12501 D64 2.12194 0.00002 -0.00017 0.00031 0.00013 2.12207 D65 2.12488 -0.00002 -0.00023 -0.00019 -0.00041 2.12447 D66 -0.00021 0.00000 -0.00025 0.00010 -0.00015 -0.00036 D67 -2.03629 0.00000 -0.00023 0.00005 -0.00018 -2.03647 D68 -2.12222 -0.00002 -0.00012 -0.00004 -0.00016 -2.12237 D69 2.03588 0.00000 -0.00015 0.00025 0.00010 2.03598 D70 -0.00020 0.00001 -0.00012 0.00020 0.00008 -0.00013 D71 -2.07769 -0.00001 0.00018 -0.00058 -0.00040 -2.07809 D72 1.05345 -0.00001 0.00024 -0.00071 -0.00047 1.05298 D73 2.10077 0.00000 0.00018 -0.00040 -0.00022 2.10054 D74 -1.05128 0.00000 0.00023 -0.00053 -0.00029 -1.05157 D75 0.00462 -0.00001 0.00011 -0.00056 -0.00045 0.00417 D76 3.13576 -0.00001 0.00017 -0.00069 -0.00052 3.13523 D77 2.07803 0.00000 0.00014 0.00028 0.00041 2.07844 D78 -1.05326 0.00001 -0.00015 0.00082 0.00067 -1.05259 D79 -0.00427 0.00000 0.00010 0.00022 0.00032 -0.00395 D80 -3.13556 0.00001 -0.00019 0.00076 0.00058 -3.13498 D81 -2.10044 -0.00001 0.00020 0.00013 0.00033 -2.10010 D82 1.05146 0.00001 -0.00008 0.00068 0.00059 1.05205 D83 0.00756 0.00000 -0.00003 -0.00060 -0.00064 0.00693 D84 3.13976 -0.00001 0.00023 -0.00109 -0.00087 3.13889 D85 -0.00770 0.00001 -0.00005 0.00074 0.00069 -0.00701 D86 -3.13976 0.00001 -0.00010 0.00085 0.00075 -3.13901 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001552 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-2.559421D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,4) 1.339 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5555 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,17) 1.562 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5148 -DE/DX = 0.0001 ! ! R8 R(3,10) 1.5555 -DE/DX = -0.0001 ! ! R9 R(3,13) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5621 -DE/DX = 0.0001 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R13 R(7,9) 1.094 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5554 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0961 -DE/DX = 0.0 ! ! R16 R(10,12) 1.094 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5398 -DE/DX = -0.0001 ! ! R19 R(15,20) 1.5209 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,19) 1.5209 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3927 -DE/DX = 0.0001 ! ! R23 R(19,23) 1.1976 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3929 -DE/DX = 0.0 ! ! R25 R(20,22) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4719 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4471 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0743 -DE/DX = 0.0 ! ! A4 A(1,2,7) 107.6458 -DE/DX = 0.0 ! ! A5 A(1,2,14) 113.143 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.5297 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.8705 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.7975 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.6771 -DE/DX = 0.0 ! ! A10 A(4,3,10) 107.6444 -DE/DX = 0.0 ! ! A11 A(4,3,13) 113.1204 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.5167 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.8667 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.8121 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.7037 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4734 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0873 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4324 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.8821 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.6972 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.5036 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.5502 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.3006 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.8385 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.5052 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.8774 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.7188 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.2867 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.842 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.5427 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.0535 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.72 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.1376 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.7381 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.6905 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.4973 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.7228 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.0569 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.1305 -DE/DX = 0.0 ! ! A40 A(15,17,18) 112.7394 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.4968 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.6901 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.8014 -DE/DX = 0.0 ! ! A44 A(17,19,23) 128.8433 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.3528 -DE/DX = -0.0001 ! ! A46 A(15,20,21) 109.7949 -DE/DX = 0.0001 ! ! A47 A(15,20,22) 128.8599 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.3425 -DE/DX = -0.0001 ! ! A49 A(19,21,20) 111.4079 -DE/DX = -0.0001 ! ! D1 D(4,1,2,7) -58.0275 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.1166 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.5312 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.0735 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.7823 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.3677 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0267 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.0841 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.0474 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.01 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.5017 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.2554 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.9616 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -58.2572 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.9856 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 179.2027 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 62.4362 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.679 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -60.1039 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.5642 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.3727 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -171.8156 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.2231 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -175.84 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -56.0283 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.3515 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -54.4146 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 65.3971 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.9989 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.0862 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.1658 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.749 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.5695 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.3453 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -55.0011 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -177.5218 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.2347 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -179.2106 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 58.2687 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.9748 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.056 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -62.4647 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.7082 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.3513 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.5798 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) 171.8344 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 175.8625 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.2063 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) 56.0482 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 54.4162 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.3474 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) -65.3981 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0291 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 121.7061 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.915 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -121.6619 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0151 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.3941 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.9431 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.38 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.001 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0045 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.7631 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 121.5779 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.7468 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0118 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -116.6707 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -121.5941 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 116.6473 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.0117 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -119.043 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) 60.3581 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) 120.3651 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) -60.2339 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) 0.2645 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) 179.6655 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) 119.0623 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) -60.3476 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) -0.2445 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -179.6543 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) -120.3461 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) 60.244 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) 0.4333 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 179.895 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) -0.4413 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -179.8952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237280 -1.039925 0.457240 2 6 0 -0.957306 -1.345044 -0.293486 3 6 0 -1.258321 1.150438 0.347707 4 6 0 -2.392449 0.248104 0.788463 5 1 0 -2.961455 -1.817970 0.682672 6 1 0 -3.257556 0.641477 1.315214 7 6 0 -0.946784 -0.472975 -1.581490 8 1 0 -0.012412 -0.632469 -2.132064 9 1 0 -1.756035 -0.806807 -2.237677 10 6 0 -1.127712 1.023240 -1.197056 11 1 0 -0.286034 1.629659 -1.551108 12 1 0 -2.027487 1.438240 -1.660843 13 1 0 -1.400586 2.193202 0.641741 14 1 0 -0.845600 -2.403860 -0.539335 15 6 0 0.039614 0.588596 1.010930 16 1 0 -0.016197 0.743519 2.092884 17 6 0 0.218266 -0.892712 0.630215 18 1 0 0.260818 -1.551643 1.502984 19 6 0 1.573728 -0.948289 -0.057345 20 6 0 1.306835 1.265451 0.511907 21 8 0 2.136651 0.325005 -0.094095 22 8 0 1.617862 2.420059 0.577821 23 8 0 2.137527 -1.892767 -0.531051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514933 0.000000 3 C 2.401677 2.594064 0.000000 4 C 1.338957 2.401743 1.514833 0.000000 5 H 1.086555 2.278850 3.438650 2.145605 0.000000 6 H 2.145739 3.438798 2.278607 1.086563 2.556690 7 C 2.478554 1.555496 2.540537 2.868201 3.315772 8 H 3.438103 2.186539 3.298532 3.869039 4.245587 9 H 2.747456 2.169687 3.280662 3.267320 3.317217 10 C 2.867836 2.540521 1.555484 2.478443 3.868910 11 H 3.868785 3.298647 2.186434 3.437916 4.902427 12 H 3.266740 3.280491 2.169958 2.747493 4.119134 13 H 3.344728 3.686506 1.092726 2.188315 4.304356 14 H 2.188664 1.092708 3.686491 3.344952 2.512650 15 C 2.853577 2.536595 1.562103 2.465837 3.860793 16 H 3.284694 3.307952 2.180389 2.755635 4.150237 17 C 2.466029 1.561985 2.536648 2.853478 3.312020 18 H 2.756072 2.180324 3.308125 3.284731 3.335698 19 C 3.846683 2.572801 3.548130 4.228156 4.676735 20 C 4.228297 3.548193 2.572978 3.846580 5.268296 21 O 4.615006 3.521560 3.521699 4.614929 5.584478 22 O 5.181520 4.643992 3.152351 4.565561 6.240354 23 O 4.565413 3.151893 4.643824 5.181229 5.241979 6 7 8 9 10 6 H 0.000000 7 C 3.869440 0.000000 8 H 4.902817 1.096184 0.000000 9 H 4.120088 1.094035 1.755497 0.000000 10 C 3.315641 1.555373 2.204429 2.196988 0.000000 11 H 4.245261 2.204219 2.351510 2.927225 1.096138 12 H 3.317350 2.197034 2.927527 2.333808 1.094037 13 H 2.511922 3.501027 4.195883 4.173422 2.196462 14 H 4.304760 2.196507 2.523651 2.502765 3.501028 15 C 3.311603 2.969941 3.372257 3.965470 2.535107 16 H 3.334905 3.980813 4.443371 4.917754 3.483879 17 C 3.860608 2.534790 2.784084 3.482822 2.970093 18 H 4.150179 3.483648 3.759402 4.314512 3.980987 19 C 5.268071 2.983608 2.630597 3.982610 3.533221 20 C 4.676356 3.533162 3.511850 4.608214 2.984333 21 O 5.584244 3.515207 3.112643 4.585733 3.515697 22 O 5.241832 4.428281 4.395361 5.451869 3.555203 23 O 6.240033 3.554181 2.962066 4.387677 4.428143 11 12 13 14 15 11 H 0.000000 12 H 1.755375 0.000000 13 H 2.523567 2.502971 0.000000 14 H 4.195959 4.173292 4.778695 0.000000 15 C 2.784582 3.483270 2.187518 3.484497 0.000000 16 H 3.759885 4.314903 2.474657 4.185986 1.094414 17 C 3.372662 3.965563 3.484778 2.187059 1.539849 18 H 4.443783 4.917879 4.186390 2.474167 2.207186 19 C 3.512245 4.608197 4.382263 2.864288 2.420069 20 C 2.631713 3.983516 2.864910 4.382000 1.520857 21 O 3.113585 4.586288 4.067390 4.066788 2.384979 22 O 2.963426 4.389095 3.027636 5.530540 2.456157 23 O 4.395640 5.451549 5.530717 3.026604 3.596680 16 17 18 19 20 16 H 0.000000 17 C 2.207176 0.000000 18 H 2.385894 1.094406 0.000000 19 C 3.164421 1.520889 2.126591 0.000000 20 C 2.126574 2.420051 3.164238 2.301287 0.000000 21 O 3.097223 2.384882 3.096969 1.392663 1.392937 22 O 2.788611 3.596674 4.297896 3.427995 1.197582 23 O 4.298089 2.456057 2.788494 1.197625 3.428141 21 22 23 21 O 0.000000 22 O 2.260501 0.000000 23 O 2.260408 4.483315 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336207 -0.669303 -0.683361 2 6 0 1.117110 -1.297008 -0.039303 3 6 0 1.117175 1.297057 -0.038813 4 6 0 2.336036 0.669655 -0.683376 5 1 0 3.138764 -1.277967 -1.090832 6 1 0 3.138250 1.278723 -1.090940 7 6 0 1.037435 -0.777940 1.424865 8 1 0 0.140367 -1.175957 1.913201 9 1 0 1.894487 -1.167502 1.982196 10 6 0 1.037920 0.777432 1.425167 11 1 0 0.141181 1.175553 1.913920 12 1 0 1.895186 1.166307 1.982652 13 1 0 1.132964 2.389383 -0.063800 14 1 0 1.132377 -2.389312 -0.064803 15 6 0 -0.123494 0.770067 -0.828237 16 1 0 -0.110901 1.193204 -1.837463 17 6 0 -0.123500 -0.769782 -0.828426 18 1 0 -0.111118 -1.192690 -1.837743 19 6 0 -1.447441 -1.150573 -0.184002 20 6 0 -1.447532 1.150715 -0.184004 21 8 0 -2.150592 -0.000122 0.164641 22 8 0 -1.889378 2.241614 0.037158 23 8 0 -1.888910 -2.241701 0.037020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703442 0.9078074 0.6737719 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22047 -19.16124 -19.16117 -10.33628 -10.33623 Alpha occ. eigenvalues -- -10.22813 -10.22792 -10.21946 -10.21942 -10.20130 Alpha occ. eigenvalues -- -10.20080 -10.20062 -10.20045 -1.13845 -1.07388 Alpha occ. eigenvalues -- -1.03472 -0.89386 -0.79619 -0.78107 -0.75885 Alpha occ. eigenvalues -- -0.68889 -0.63774 -0.63502 -0.60872 -0.56758 Alpha occ. eigenvalues -- -0.54156 -0.51265 -0.51221 -0.48321 -0.46838 Alpha occ. eigenvalues -- -0.46030 -0.43996 -0.43848 -0.42619 -0.42170 Alpha occ. eigenvalues -- -0.40775 -0.40621 -0.40225 -0.37926 -0.37767 Alpha occ. eigenvalues -- -0.33376 -0.33012 -0.32984 -0.32222 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26432 Alpha virt. eigenvalues -- -0.03118 -0.00775 0.00141 0.06853 0.09688 Alpha virt. eigenvalues -- 0.10859 0.12220 0.12631 0.14256 0.14457 Alpha virt. eigenvalues -- 0.15696 0.16542 0.17185 0.17870 0.18641 Alpha virt. eigenvalues -- 0.18911 0.20841 0.21280 0.22503 0.24730 Alpha virt. eigenvalues -- 0.25020 0.27240 0.33494 0.33967 0.34171 Alpha virt. eigenvalues -- 0.36542 0.39381 0.41766 0.45291 0.47243 Alpha virt. eigenvalues -- 0.49932 0.52023 0.53933 0.55502 0.57756 Alpha virt. eigenvalues -- 0.58049 0.59493 0.59965 0.61225 0.62190 Alpha virt. eigenvalues -- 0.62477 0.62556 0.63941 0.66092 0.67589 Alpha virt. eigenvalues -- 0.70114 0.70130 0.70215 0.74749 0.75655 Alpha virt. eigenvalues -- 0.77327 0.79178 0.80725 0.81532 0.82988 Alpha virt. eigenvalues -- 0.83147 0.83513 0.84022 0.85498 0.85849 Alpha virt. eigenvalues -- 0.85975 0.87638 0.89146 0.90608 0.94624 Alpha virt. eigenvalues -- 0.94744 0.97328 0.98017 1.00616 1.01389 Alpha virt. eigenvalues -- 1.02144 1.06465 1.07396 1.07668 1.11035 Alpha virt. eigenvalues -- 1.12721 1.17572 1.19691 1.22367 1.24051 Alpha virt. eigenvalues -- 1.28450 1.33075 1.36361 1.39474 1.39554 Alpha virt. eigenvalues -- 1.45513 1.48284 1.52883 1.56814 1.60489 Alpha virt. eigenvalues -- 1.60834 1.62742 1.66325 1.67758 1.68160 Alpha virt. eigenvalues -- 1.70427 1.71800 1.72569 1.72900 1.76189 Alpha virt. eigenvalues -- 1.76465 1.77687 1.78925 1.80610 1.84456 Alpha virt. eigenvalues -- 1.85333 1.86657 1.88116 1.89117 1.89909 Alpha virt. eigenvalues -- 1.95060 1.97365 1.98944 1.99841 2.00305 Alpha virt. eigenvalues -- 2.02254 2.04287 2.05544 2.05639 2.11071 Alpha virt. eigenvalues -- 2.14036 2.16980 2.20911 2.22358 2.24412 Alpha virt. eigenvalues -- 2.26598 2.31764 2.33418 2.34512 2.38645 Alpha virt. eigenvalues -- 2.41850 2.44132 2.44578 2.45648 2.49741 Alpha virt. eigenvalues -- 2.53199 2.58694 2.60790 2.61441 2.64846 Alpha virt. eigenvalues -- 2.65914 2.69559 2.71422 2.73221 2.73640 Alpha virt. eigenvalues -- 2.74188 2.80640 2.81091 2.84855 2.88771 Alpha virt. eigenvalues -- 2.95488 2.98668 3.00515 3.13799 3.22308 Alpha virt. eigenvalues -- 4.04367 4.11572 4.12417 4.23884 4.25433 Alpha virt. eigenvalues -- 4.34760 4.41126 4.43036 4.52488 4.59099 Alpha virt. eigenvalues -- 4.63974 4.87459 4.97949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941771 0.382314 -0.045143 0.662963 0.369389 -0.045108 2 C 0.382314 4.932301 -0.002658 -0.045103 -0.045114 0.005423 3 C -0.045143 -0.002658 4.932270 0.382315 0.005427 -0.045132 4 C 0.662963 -0.045103 0.382315 4.941836 -0.045125 0.369385 5 H 0.369389 -0.045114 0.005427 -0.045125 0.579927 -0.006437 6 H -0.045108 0.005423 -0.045132 0.369385 -0.006437 0.579932 7 C -0.036254 0.373484 -0.039984 -0.031632 0.003506 -0.000170 8 H 0.004610 -0.031843 0.001194 0.000993 -0.000169 0.000018 9 H -0.003984 -0.030667 0.001431 0.001933 0.000543 -0.000011 10 C -0.031629 -0.040006 0.373525 -0.036262 -0.000170 0.003508 11 H 0.000995 0.001199 -0.031847 0.004613 0.000018 -0.000169 12 H 0.001934 0.001428 -0.030647 -0.003984 -0.000011 0.000544 13 H 0.006239 -0.000119 0.371803 -0.032807 -0.000123 -0.005368 14 H -0.032781 0.371801 -0.000119 0.006235 -0.005360 -0.000122 15 C -0.027327 -0.036462 0.341942 -0.038506 0.000050 0.003111 16 H 0.000374 0.002393 -0.024705 -0.003663 -0.000009 0.000680 17 C -0.038490 0.341983 -0.036453 -0.027321 0.003109 0.000050 18 H -0.003656 -0.024714 0.002394 0.000375 0.000679 -0.000009 19 C 0.003902 -0.024713 0.000227 0.000897 -0.000113 0.000012 20 C 0.000897 0.000229 -0.024700 0.003903 0.000012 -0.000113 21 O -0.000119 0.000142 0.000141 -0.000119 0.000000 0.000000 22 O -0.000007 -0.000012 0.002070 0.000078 0.000000 0.000001 23 O 0.000078 0.002072 -0.000012 -0.000008 0.000001 0.000000 7 8 9 10 11 12 1 C -0.036254 0.004610 -0.003984 -0.031629 0.000995 0.001934 2 C 0.373484 -0.031843 -0.030667 -0.040006 0.001199 0.001428 3 C -0.039984 0.001194 0.001431 0.373525 -0.031847 -0.030647 4 C -0.031632 0.000993 0.001933 -0.036262 0.004613 -0.003984 5 H 0.003506 -0.000169 0.000543 -0.000170 0.000018 -0.000011 6 H -0.000170 0.000018 -0.000011 0.003508 -0.000169 0.000544 7 C 5.103032 0.364655 0.371857 0.344807 -0.032672 -0.029354 8 H 0.364655 0.566022 -0.032925 -0.032659 -0.007214 0.003831 9 H 0.371857 -0.032925 0.569875 -0.029362 0.003831 -0.010133 10 C 0.344807 -0.032659 -0.029362 5.102899 0.364651 0.371873 11 H -0.032672 -0.007214 0.003831 0.364651 0.566111 -0.032944 12 H -0.029354 0.003831 -0.010133 0.371873 -0.032944 0.569839 13 H 0.005092 -0.000129 -0.000138 -0.037239 -0.001348 -0.002648 14 H -0.037227 -0.001345 -0.002654 0.005092 -0.000129 -0.000138 15 C -0.022916 0.001815 0.000129 -0.039382 -0.010571 0.005469 16 H 0.000051 -0.000015 0.000012 0.004896 0.000081 -0.000150 17 C -0.039426 -0.010587 0.005474 -0.022909 0.001813 0.000129 18 H 0.004900 0.000081 -0.000150 0.000050 -0.000015 0.000012 19 C -0.006735 0.009869 0.000107 0.001736 -0.000548 -0.000042 20 C 0.001738 -0.000548 -0.000042 -0.006733 0.009845 0.000107 21 O 0.001015 -0.000542 0.000016 0.001014 -0.000538 0.000016 22 O 0.000037 -0.000002 -0.000001 -0.002621 0.001687 -0.000007 23 O -0.002631 0.001693 -0.000007 0.000037 -0.000002 -0.000001 13 14 15 16 17 18 1 C 0.006239 -0.032781 -0.027327 0.000374 -0.038490 -0.003656 2 C -0.000119 0.371801 -0.036462 0.002393 0.341983 -0.024714 3 C 0.371803 -0.000119 0.341942 -0.024705 -0.036453 0.002394 4 C -0.032807 0.006235 -0.038506 -0.003663 -0.027321 0.000375 5 H -0.000123 -0.005360 0.000050 -0.000009 0.003109 0.000679 6 H -0.005368 -0.000122 0.003111 0.000680 0.000050 -0.000009 7 C 0.005092 -0.037227 -0.022916 0.000051 -0.039426 0.004900 8 H -0.000129 -0.001345 0.001815 -0.000015 -0.010587 0.000081 9 H -0.000138 -0.002654 0.000129 0.000012 0.005474 -0.000150 10 C -0.037239 0.005092 -0.039382 0.004896 -0.022909 0.000050 11 H -0.001348 -0.000129 -0.010571 0.000081 0.001813 -0.000015 12 H -0.002648 -0.000138 0.005469 -0.000150 0.000129 0.000012 13 H 0.582289 -0.000001 -0.040452 -0.003497 0.005690 -0.000129 14 H -0.000001 0.582262 0.005697 -0.000129 -0.040497 -0.003501 15 C -0.040452 0.005697 5.427568 0.356959 0.242072 -0.028812 16 H -0.003497 -0.000129 0.356959 0.539893 -0.028806 -0.006632 17 C 0.005690 -0.040497 0.242072 -0.028806 5.427630 0.356960 18 H -0.000129 -0.003501 -0.028812 -0.006632 0.356960 0.539906 19 C -0.000080 -0.002355 -0.039953 0.003704 0.281955 -0.028582 20 C -0.002351 -0.000080 0.281917 -0.028590 -0.039961 0.003705 21 O 0.000087 0.000087 -0.091187 0.001880 -0.091199 0.001878 22 O 0.003686 0.000001 -0.075023 -0.000876 0.003333 -0.000036 23 O 0.000001 0.003699 0.003334 -0.000036 -0.075063 -0.000877 19 20 21 22 23 1 C 0.003902 0.000897 -0.000119 -0.000007 0.000078 2 C -0.024713 0.000229 0.000142 -0.000012 0.002072 3 C 0.000227 -0.024700 0.000141 0.002070 -0.000012 4 C 0.000897 0.003903 -0.000119 0.000078 -0.000008 5 H -0.000113 0.000012 0.000000 0.000000 0.000001 6 H 0.000012 -0.000113 0.000000 0.000001 0.000000 7 C -0.006735 0.001738 0.001015 0.000037 -0.002631 8 H 0.009869 -0.000548 -0.000542 -0.000002 0.001693 9 H 0.000107 -0.000042 0.000016 -0.000001 -0.000007 10 C 0.001736 -0.006733 0.001014 -0.002621 0.000037 11 H -0.000548 0.009845 -0.000538 0.001687 -0.000002 12 H -0.000042 0.000107 0.000016 -0.000007 -0.000001 13 H -0.000080 -0.002351 0.000087 0.003686 0.000001 14 H -0.002355 -0.000080 0.000087 0.000001 0.003699 15 C -0.039953 0.281917 -0.091187 -0.075023 0.003334 16 H 0.003704 -0.028590 0.001880 -0.000876 -0.000036 17 C 0.281955 -0.039961 -0.091199 0.003333 -0.075063 18 H -0.028582 0.003705 0.001878 -0.000036 -0.000877 19 C 4.385803 -0.015280 0.208793 -0.000010 0.598723 20 C -0.015280 4.385868 0.208721 0.598816 -0.000009 21 O 0.208793 0.208721 8.336674 -0.064881 -0.064879 22 O -0.000010 0.598816 -0.064881 7.969707 -0.000031 23 O 0.598723 -0.000009 -0.064879 -0.000031 7.969950 Mulliken charges: 1 1 C -0.110968 2 C -0.133359 3 C -0.133336 4 C -0.110997 5 H 0.139972 6 H 0.139977 7 C -0.295173 8 H 0.163197 9 H 0.154865 10 C -0.295116 11 H 0.163155 12 H 0.154881 13 H 0.151541 14 H 0.151564 15 C -0.219470 16 H 0.186186 17 C -0.219485 18 H 0.186171 19 C 0.622684 20 C 0.622651 21 O -0.446999 22 O -0.435907 23 O -0.436033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029004 2 C 0.018205 3 C 0.018205 4 C 0.028980 7 C 0.022890 10 C 0.022920 15 C -0.033285 17 C -0.033314 19 C 0.622684 20 C 0.622651 21 O -0.446999 22 O -0.435907 23 O -0.436033 Electronic spatial extent (au): = 1833.5783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5510 Y= 0.0020 Z= -1.3838 Tot= 4.7568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1564 YY= -82.5519 ZZ= -70.1495 XY= -0.0006 XZ= 2.0139 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2039 YY= -4.5993 ZZ= 7.8031 XY= -0.0006 XZ= 2.0139 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1290 YYY= 0.0119 ZZZ= -0.2665 XYY= 25.4873 XXY= 0.0025 XXZ= -7.5277 XZZ= -8.7897 YZZ= 0.0018 YYZ= -3.3067 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.1423 YYYY= -841.2265 ZZZZ= -365.6957 XXXY= -0.0001 XXXZ= -5.4162 YYYX= -0.0033 YYYZ= -0.0016 ZZZX= 5.7754 ZZZY= 0.0023 XXYY= -360.8539 XXZZ= -248.0291 YYZZ= -182.7195 XXYZ= -0.0028 YYXZ= -0.6103 ZZXY= 0.0014 N-N= 8.325016902465D+02 E-N=-3.092276427759D+03 KE= 6.072046354429D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C10H10O3|PW1413|09 -Feb-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine||PSRWEXOPRODUCTB3LYP||0,1|C,-2.2372799894,-1.039925471,0.45 72395116|C,-0.9573056121,-1.3450437439,-0.2934862977|C,-1.2583209761,1 .1504380602,0.347707435|C,-2.3924486714,0.2481041463,0.788462928|H,-2. 9614546607,-1.817970073,0.6826724097|H,-3.2575558768,0.6414767507,1.31 52139596|C,-0.9467836358,-0.4729746879,-1.5814897885|H,-0.012412048,-0 .6324687085,-2.1320637586|H,-1.7560348544,-0.8068073902,-2.237676855|C ,-1.1277124845,1.023240338,-1.1970555662|H,-0.2860344436,1.6296590988, -1.5511077276|H,-2.0274871851,1.4382399646,-1.6608425349|H,-1.40058590 73,2.1932015149,0.6417414877|H,-0.8456000518,-2.4038598517,-0.53933506 84|C,0.0396138327,0.5885958729,1.0109298296|H,-0.0161971072,0.74351915 72,2.0928842231|C,0.2182658013,-0.8927123999,0.6302153075|H,0.26081822 63,-1.5516432057,1.5029835564|C,1.5737276108,-0.9482893901,-0.05734457 24|C,1.3068350735,1.2654506235,0.5119071677|O,2.1366510925,0.325004573 3,-0.0940951016|O,1.6178622224,2.4200585479,0.5778214594|O,2.137527464 8,-1.8927669963,-0.5310513642||Version=EM64W-G09RevD.01|State=1-A|HF=- 612.7557781|RMSD=3.725e-009|RMSF=4.964e-005|Dipole=-1.7753697,-0.33821 17,0.4858355|Quadrupole=-2.3787332,-2.9218911,5.3006243,-0.263832,1.51 59617,-2.0589611|PG=C01 [X(C10H10O3)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 32 minutes 39.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 13:57:29 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" ------------------- PSRWEXOPRODUCTB3LYP ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2372799894,-1.039925471,0.4572395116 C,0,-0.9573056121,-1.3450437439,-0.2934862977 C,0,-1.2583209761,1.1504380602,0.347707435 C,0,-2.3924486714,0.2481041463,0.788462928 H,0,-2.9614546607,-1.817970073,0.6826724097 H,0,-3.2575558768,0.6414767507,1.3152139596 C,0,-0.9467836358,-0.4729746879,-1.5814897885 H,0,-0.012412048,-0.6324687085,-2.1320637586 H,0,-1.7560348544,-0.8068073902,-2.237676855 C,0,-1.1277124845,1.023240338,-1.1970555662 H,0,-0.2860344436,1.6296590988,-1.5511077276 H,0,-2.0274871851,1.4382399646,-1.6608425349 H,0,-1.4005859073,2.1932015149,0.6417414877 H,0,-0.8456000518,-2.4038598517,-0.5393350684 C,0,0.0396138327,0.5885958729,1.0109298296 H,0,-0.0161971072,0.7435191572,2.0928842231 C,0,0.2182658013,-0.8927123999,0.6302153075 H,0,0.2608182263,-1.5516432057,1.5029835564 C,0,1.5737276108,-0.9482893901,-0.0573445724 C,0,1.3068350735,1.2654506235,0.5119071677 O,0,2.1366510925,0.3250045733,-0.0940951016 O,0,1.6178622224,2.4200585479,0.5778214594 O,0,2.1375274648,-1.8927669963,-0.5310513642 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.339 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5555 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.562 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5148 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5555 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5621 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.094 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5554 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0961 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.094 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5398 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.5209 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.5209 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3927 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.1976 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3929 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.1976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4719 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4471 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0743 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 107.6458 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 113.143 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.5297 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.8705 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.7975 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.6771 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 107.6444 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 113.1204 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 106.5167 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 110.8667 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 108.8121 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.7037 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4734 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0873 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.4324 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.8821 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.6972 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.5036 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.5502 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.3006 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.8385 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.5052 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.8774 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.7188 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.2867 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.842 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.5427 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.0535 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.72 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 113.1376 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 112.7381 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.6905 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.4973 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.7228 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.0569 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 113.1305 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 112.7394 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.4968 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.6901 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 109.8014 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 128.8433 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.3528 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 109.7949 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 128.8599 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 121.3425 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 111.4079 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.0275 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.1166 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.5312 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.0735 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.7823 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -122.3677 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0267 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.0841 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.0474 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.01 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.5017 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.2554 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.9616 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -58.2572 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.9856 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 179.2027 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 62.4362 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.679 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -60.1039 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.5642 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 68.3727 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -171.8156 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 60.2231 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -175.84 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -56.0283 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.3515 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -54.4146 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 65.3971 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.9989 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.0862 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.1658 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.749 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -58.5695 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 122.3453 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -55.0011 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -177.5218 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.2347 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -179.2106 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 58.2687 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.9748 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 60.056 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -62.4647 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.7082 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -68.3513 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.5798 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) 171.8344 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 175.8625 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -60.2063 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) 56.0482 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 54.4162 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.3474 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) -65.3981 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0291 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 121.7061 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.915 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -121.6619 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0151 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.3941 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.9431 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.38 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.001 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0045 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.7631 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 121.5779 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.7468 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0118 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -116.6707 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -121.5941 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 116.6473 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.0117 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -119.043 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,22) 60.3581 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) 120.3651 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) -60.2339 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) 0.2645 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) 179.6655 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,21) 119.0623 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) -60.3476 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,21) -0.2445 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -179.6543 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,21) -120.3461 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) 60.244 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,20) 0.4333 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 179.895 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) -0.4413 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -179.8952 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237280 -1.039925 0.457240 2 6 0 -0.957306 -1.345044 -0.293486 3 6 0 -1.258321 1.150438 0.347707 4 6 0 -2.392449 0.248104 0.788463 5 1 0 -2.961455 -1.817970 0.682672 6 1 0 -3.257556 0.641477 1.315214 7 6 0 -0.946784 -0.472975 -1.581490 8 1 0 -0.012412 -0.632469 -2.132064 9 1 0 -1.756035 -0.806807 -2.237677 10 6 0 -1.127712 1.023240 -1.197056 11 1 0 -0.286034 1.629659 -1.551108 12 1 0 -2.027487 1.438240 -1.660843 13 1 0 -1.400586 2.193202 0.641741 14 1 0 -0.845600 -2.403860 -0.539335 15 6 0 0.039614 0.588596 1.010930 16 1 0 -0.016197 0.743519 2.092884 17 6 0 0.218266 -0.892712 0.630215 18 1 0 0.260818 -1.551643 1.502984 19 6 0 1.573728 -0.948289 -0.057345 20 6 0 1.306835 1.265451 0.511907 21 8 0 2.136651 0.325005 -0.094095 22 8 0 1.617862 2.420059 0.577821 23 8 0 2.137527 -1.892767 -0.531051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514933 0.000000 3 C 2.401677 2.594064 0.000000 4 C 1.338957 2.401743 1.514833 0.000000 5 H 1.086555 2.278850 3.438650 2.145605 0.000000 6 H 2.145739 3.438798 2.278607 1.086563 2.556690 7 C 2.478554 1.555496 2.540537 2.868201 3.315772 8 H 3.438103 2.186539 3.298532 3.869039 4.245587 9 H 2.747456 2.169687 3.280662 3.267320 3.317217 10 C 2.867836 2.540521 1.555484 2.478443 3.868910 11 H 3.868785 3.298647 2.186434 3.437916 4.902427 12 H 3.266740 3.280491 2.169958 2.747493 4.119134 13 H 3.344728 3.686506 1.092726 2.188315 4.304356 14 H 2.188664 1.092708 3.686491 3.344952 2.512650 15 C 2.853577 2.536595 1.562103 2.465837 3.860793 16 H 3.284694 3.307952 2.180389 2.755635 4.150237 17 C 2.466029 1.561985 2.536648 2.853478 3.312020 18 H 2.756072 2.180324 3.308125 3.284731 3.335698 19 C 3.846683 2.572801 3.548130 4.228156 4.676735 20 C 4.228297 3.548193 2.572978 3.846580 5.268296 21 O 4.615006 3.521560 3.521699 4.614929 5.584478 22 O 5.181520 4.643992 3.152351 4.565561 6.240354 23 O 4.565413 3.151893 4.643824 5.181229 5.241979 6 7 8 9 10 6 H 0.000000 7 C 3.869440 0.000000 8 H 4.902817 1.096184 0.000000 9 H 4.120088 1.094035 1.755497 0.000000 10 C 3.315641 1.555373 2.204429 2.196988 0.000000 11 H 4.245261 2.204219 2.351510 2.927225 1.096138 12 H 3.317350 2.197034 2.927527 2.333808 1.094037 13 H 2.511922 3.501027 4.195883 4.173422 2.196462 14 H 4.304760 2.196507 2.523651 2.502765 3.501028 15 C 3.311603 2.969941 3.372257 3.965470 2.535107 16 H 3.334905 3.980813 4.443371 4.917754 3.483879 17 C 3.860608 2.534790 2.784084 3.482822 2.970093 18 H 4.150179 3.483648 3.759402 4.314512 3.980987 19 C 5.268071 2.983608 2.630597 3.982610 3.533221 20 C 4.676356 3.533162 3.511850 4.608214 2.984333 21 O 5.584244 3.515207 3.112643 4.585733 3.515697 22 O 5.241832 4.428281 4.395361 5.451869 3.555203 23 O 6.240033 3.554181 2.962066 4.387677 4.428143 11 12 13 14 15 11 H 0.000000 12 H 1.755375 0.000000 13 H 2.523567 2.502971 0.000000 14 H 4.195959 4.173292 4.778695 0.000000 15 C 2.784582 3.483270 2.187518 3.484497 0.000000 16 H 3.759885 4.314903 2.474657 4.185986 1.094414 17 C 3.372662 3.965563 3.484778 2.187059 1.539849 18 H 4.443783 4.917879 4.186390 2.474167 2.207186 19 C 3.512245 4.608197 4.382263 2.864288 2.420069 20 C 2.631713 3.983516 2.864910 4.382000 1.520857 21 O 3.113585 4.586288 4.067390 4.066788 2.384979 22 O 2.963426 4.389095 3.027636 5.530540 2.456157 23 O 4.395640 5.451549 5.530717 3.026604 3.596680 16 17 18 19 20 16 H 0.000000 17 C 2.207176 0.000000 18 H 2.385894 1.094406 0.000000 19 C 3.164421 1.520889 2.126591 0.000000 20 C 2.126574 2.420051 3.164238 2.301287 0.000000 21 O 3.097223 2.384882 3.096969 1.392663 1.392937 22 O 2.788611 3.596674 4.297896 3.427995 1.197582 23 O 4.298089 2.456057 2.788494 1.197625 3.428141 21 22 23 21 O 0.000000 22 O 2.260501 0.000000 23 O 2.260408 4.483315 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336207 -0.669303 -0.683361 2 6 0 1.117110 -1.297008 -0.039303 3 6 0 1.117175 1.297057 -0.038813 4 6 0 2.336036 0.669655 -0.683376 5 1 0 3.138764 -1.277967 -1.090832 6 1 0 3.138250 1.278723 -1.090940 7 6 0 1.037435 -0.777940 1.424865 8 1 0 0.140367 -1.175957 1.913201 9 1 0 1.894487 -1.167502 1.982196 10 6 0 1.037920 0.777432 1.425167 11 1 0 0.141181 1.175553 1.913920 12 1 0 1.895186 1.166307 1.982652 13 1 0 1.132964 2.389383 -0.063800 14 1 0 1.132377 -2.389312 -0.064803 15 6 0 -0.123494 0.770067 -0.828237 16 1 0 -0.110901 1.193204 -1.837463 17 6 0 -0.123500 -0.769782 -0.828426 18 1 0 -0.111118 -1.192690 -1.837743 19 6 0 -1.447441 -1.150573 -0.184002 20 6 0 -1.447532 1.150715 -0.184004 21 8 0 -2.150592 -0.000122 0.164641 22 8 0 -1.889378 2.241614 0.037158 23 8 0 -1.888910 -2.241701 0.037020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703442 0.9078074 0.6737719 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5016902465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755778145 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D+02 4.96D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.23D+01 7.88D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.49D-01 1.13D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-03 7.42D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D-06 1.98D-04. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-09 6.63D-06. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 95.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22047 -19.16124 -19.16117 -10.33628 -10.33623 Alpha occ. eigenvalues -- -10.22813 -10.22792 -10.21946 -10.21942 -10.20130 Alpha occ. eigenvalues -- -10.20080 -10.20062 -10.20045 -1.13845 -1.07388 Alpha occ. eigenvalues -- -1.03472 -0.89386 -0.79619 -0.78107 -0.75885 Alpha occ. eigenvalues -- -0.68889 -0.63774 -0.63502 -0.60872 -0.56758 Alpha occ. eigenvalues -- -0.54156 -0.51265 -0.51221 -0.48321 -0.46838 Alpha occ. eigenvalues -- -0.46030 -0.43996 -0.43848 -0.42619 -0.42170 Alpha occ. eigenvalues -- -0.40775 -0.40621 -0.40225 -0.37926 -0.37767 Alpha occ. eigenvalues -- -0.33376 -0.33012 -0.32984 -0.32222 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26432 Alpha virt. eigenvalues -- -0.03118 -0.00775 0.00141 0.06853 0.09688 Alpha virt. eigenvalues -- 0.10859 0.12220 0.12631 0.14256 0.14457 Alpha virt. eigenvalues -- 0.15696 0.16542 0.17185 0.17870 0.18641 Alpha virt. eigenvalues -- 0.18911 0.20841 0.21280 0.22503 0.24730 Alpha virt. eigenvalues -- 0.25020 0.27240 0.33494 0.33967 0.34171 Alpha virt. eigenvalues -- 0.36542 0.39381 0.41766 0.45291 0.47243 Alpha virt. eigenvalues -- 0.49932 0.52023 0.53933 0.55502 0.57756 Alpha virt. eigenvalues -- 0.58049 0.59493 0.59965 0.61225 0.62190 Alpha virt. eigenvalues -- 0.62477 0.62556 0.63941 0.66092 0.67589 Alpha virt. eigenvalues -- 0.70114 0.70130 0.70215 0.74749 0.75655 Alpha virt. eigenvalues -- 0.77327 0.79178 0.80725 0.81532 0.82988 Alpha virt. eigenvalues -- 0.83147 0.83513 0.84022 0.85498 0.85849 Alpha virt. eigenvalues -- 0.85975 0.87638 0.89146 0.90608 0.94624 Alpha virt. eigenvalues -- 0.94744 0.97328 0.98017 1.00616 1.01389 Alpha virt. eigenvalues -- 1.02144 1.06465 1.07396 1.07668 1.11035 Alpha virt. eigenvalues -- 1.12721 1.17572 1.19691 1.22367 1.24051 Alpha virt. eigenvalues -- 1.28450 1.33075 1.36361 1.39474 1.39554 Alpha virt. eigenvalues -- 1.45513 1.48284 1.52883 1.56814 1.60489 Alpha virt. eigenvalues -- 1.60834 1.62742 1.66325 1.67758 1.68160 Alpha virt. eigenvalues -- 1.70427 1.71800 1.72569 1.72900 1.76189 Alpha virt. eigenvalues -- 1.76465 1.77687 1.78925 1.80610 1.84456 Alpha virt. eigenvalues -- 1.85333 1.86657 1.88116 1.89117 1.89909 Alpha virt. eigenvalues -- 1.95060 1.97365 1.98944 1.99841 2.00305 Alpha virt. eigenvalues -- 2.02254 2.04287 2.05544 2.05639 2.11071 Alpha virt. eigenvalues -- 2.14036 2.16980 2.20911 2.22358 2.24412 Alpha virt. eigenvalues -- 2.26598 2.31764 2.33418 2.34512 2.38645 Alpha virt. eigenvalues -- 2.41850 2.44132 2.44578 2.45648 2.49741 Alpha virt. eigenvalues -- 2.53199 2.58694 2.60790 2.61441 2.64846 Alpha virt. eigenvalues -- 2.65914 2.69559 2.71422 2.73221 2.73640 Alpha virt. eigenvalues -- 2.74188 2.80640 2.81091 2.84855 2.88771 Alpha virt. eigenvalues -- 2.95488 2.98668 3.00515 3.13799 3.22308 Alpha virt. eigenvalues -- 4.04367 4.11572 4.12417 4.23884 4.25433 Alpha virt. eigenvalues -- 4.34760 4.41126 4.43036 4.52488 4.59099 Alpha virt. eigenvalues -- 4.63974 4.87459 4.97949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941772 0.382314 -0.045143 0.662963 0.369389 -0.045108 2 C 0.382314 4.932302 -0.002658 -0.045103 -0.045114 0.005423 3 C -0.045143 -0.002658 4.932270 0.382315 0.005427 -0.045132 4 C 0.662963 -0.045103 0.382315 4.941835 -0.045125 0.369385 5 H 0.369389 -0.045114 0.005427 -0.045125 0.579927 -0.006437 6 H -0.045108 0.005423 -0.045132 0.369385 -0.006437 0.579932 7 C -0.036254 0.373484 -0.039984 -0.031632 0.003506 -0.000170 8 H 0.004610 -0.031843 0.001194 0.000993 -0.000169 0.000018 9 H -0.003984 -0.030667 0.001431 0.001933 0.000543 -0.000011 10 C -0.031629 -0.040006 0.373525 -0.036262 -0.000170 0.003508 11 H 0.000995 0.001199 -0.031847 0.004613 0.000018 -0.000169 12 H 0.001934 0.001428 -0.030647 -0.003984 -0.000011 0.000544 13 H 0.006239 -0.000119 0.371803 -0.032807 -0.000123 -0.005368 14 H -0.032781 0.371801 -0.000119 0.006235 -0.005360 -0.000122 15 C -0.027327 -0.036462 0.341942 -0.038506 0.000050 0.003111 16 H 0.000374 0.002393 -0.024705 -0.003663 -0.000009 0.000680 17 C -0.038490 0.341983 -0.036453 -0.027321 0.003109 0.000050 18 H -0.003656 -0.024714 0.002394 0.000375 0.000679 -0.000009 19 C 0.003902 -0.024712 0.000227 0.000897 -0.000113 0.000012 20 C 0.000897 0.000229 -0.024700 0.003903 0.000012 -0.000113 21 O -0.000119 0.000142 0.000141 -0.000119 0.000000 0.000000 22 O -0.000007 -0.000012 0.002070 0.000078 0.000000 0.000001 23 O 0.000078 0.002072 -0.000012 -0.000008 0.000001 0.000000 7 8 9 10 11 12 1 C -0.036254 0.004610 -0.003984 -0.031629 0.000995 0.001934 2 C 0.373484 -0.031843 -0.030667 -0.040006 0.001199 0.001428 3 C -0.039984 0.001194 0.001431 0.373525 -0.031847 -0.030647 4 C -0.031632 0.000993 0.001933 -0.036262 0.004613 -0.003984 5 H 0.003506 -0.000169 0.000543 -0.000170 0.000018 -0.000011 6 H -0.000170 0.000018 -0.000011 0.003508 -0.000169 0.000544 7 C 5.103032 0.364655 0.371857 0.344807 -0.032672 -0.029354 8 H 0.364655 0.566022 -0.032925 -0.032659 -0.007214 0.003831 9 H 0.371857 -0.032925 0.569875 -0.029362 0.003831 -0.010133 10 C 0.344807 -0.032659 -0.029362 5.102899 0.364651 0.371873 11 H -0.032672 -0.007214 0.003831 0.364651 0.566111 -0.032944 12 H -0.029354 0.003831 -0.010133 0.371873 -0.032944 0.569839 13 H 0.005092 -0.000129 -0.000138 -0.037239 -0.001348 -0.002648 14 H -0.037227 -0.001345 -0.002654 0.005092 -0.000129 -0.000138 15 C -0.022916 0.001815 0.000129 -0.039382 -0.010571 0.005469 16 H 0.000051 -0.000015 0.000012 0.004896 0.000081 -0.000150 17 C -0.039426 -0.010587 0.005474 -0.022909 0.001813 0.000129 18 H 0.004900 0.000081 -0.000150 0.000050 -0.000015 0.000012 19 C -0.006735 0.009869 0.000107 0.001736 -0.000548 -0.000042 20 C 0.001738 -0.000548 -0.000042 -0.006733 0.009845 0.000107 21 O 0.001015 -0.000542 0.000016 0.001014 -0.000538 0.000016 22 O 0.000037 -0.000002 -0.000001 -0.002621 0.001687 -0.000007 23 O -0.002631 0.001693 -0.000007 0.000037 -0.000002 -0.000001 13 14 15 16 17 18 1 C 0.006239 -0.032781 -0.027327 0.000374 -0.038490 -0.003656 2 C -0.000119 0.371801 -0.036462 0.002393 0.341983 -0.024714 3 C 0.371803 -0.000119 0.341942 -0.024705 -0.036453 0.002394 4 C -0.032807 0.006235 -0.038506 -0.003663 -0.027321 0.000375 5 H -0.000123 -0.005360 0.000050 -0.000009 0.003109 0.000679 6 H -0.005368 -0.000122 0.003111 0.000680 0.000050 -0.000009 7 C 0.005092 -0.037227 -0.022916 0.000051 -0.039426 0.004900 8 H -0.000129 -0.001345 0.001815 -0.000015 -0.010587 0.000081 9 H -0.000138 -0.002654 0.000129 0.000012 0.005474 -0.000150 10 C -0.037239 0.005092 -0.039382 0.004896 -0.022909 0.000050 11 H -0.001348 -0.000129 -0.010571 0.000081 0.001813 -0.000015 12 H -0.002648 -0.000138 0.005469 -0.000150 0.000129 0.000012 13 H 0.582289 -0.000001 -0.040452 -0.003497 0.005690 -0.000129 14 H -0.000001 0.582262 0.005697 -0.000129 -0.040497 -0.003501 15 C -0.040452 0.005697 5.427568 0.356959 0.242072 -0.028812 16 H -0.003497 -0.000129 0.356959 0.539893 -0.028806 -0.006632 17 C 0.005690 -0.040497 0.242072 -0.028806 5.427630 0.356960 18 H -0.000129 -0.003501 -0.028812 -0.006632 0.356960 0.539906 19 C -0.000080 -0.002355 -0.039953 0.003704 0.281954 -0.028582 20 C -0.002351 -0.000080 0.281917 -0.028590 -0.039961 0.003705 21 O 0.000087 0.000087 -0.091187 0.001880 -0.091199 0.001878 22 O 0.003686 0.000001 -0.075023 -0.000876 0.003333 -0.000036 23 O 0.000001 0.003699 0.003334 -0.000036 -0.075063 -0.000877 19 20 21 22 23 1 C 0.003902 0.000897 -0.000119 -0.000007 0.000078 2 C -0.024712 0.000229 0.000142 -0.000012 0.002072 3 C 0.000227 -0.024700 0.000141 0.002070 -0.000012 4 C 0.000897 0.003903 -0.000119 0.000078 -0.000008 5 H -0.000113 0.000012 0.000000 0.000000 0.000001 6 H 0.000012 -0.000113 0.000000 0.000001 0.000000 7 C -0.006735 0.001738 0.001015 0.000037 -0.002631 8 H 0.009869 -0.000548 -0.000542 -0.000002 0.001693 9 H 0.000107 -0.000042 0.000016 -0.000001 -0.000007 10 C 0.001736 -0.006733 0.001014 -0.002621 0.000037 11 H -0.000548 0.009845 -0.000538 0.001687 -0.000002 12 H -0.000042 0.000107 0.000016 -0.000007 -0.000001 13 H -0.000080 -0.002351 0.000087 0.003686 0.000001 14 H -0.002355 -0.000080 0.000087 0.000001 0.003699 15 C -0.039953 0.281917 -0.091187 -0.075023 0.003334 16 H 0.003704 -0.028590 0.001880 -0.000876 -0.000036 17 C 0.281954 -0.039961 -0.091199 0.003333 -0.075063 18 H -0.028582 0.003705 0.001878 -0.000036 -0.000877 19 C 4.385803 -0.015280 0.208793 -0.000010 0.598723 20 C -0.015280 4.385867 0.208721 0.598816 -0.000009 21 O 0.208793 0.208721 8.336674 -0.064881 -0.064879 22 O -0.000010 0.598816 -0.064881 7.969707 -0.000031 23 O 0.598723 -0.000009 -0.064879 -0.000031 7.969950 Mulliken charges: 1 1 C -0.110969 2 C -0.133360 3 C -0.133337 4 C -0.110997 5 H 0.139972 6 H 0.139977 7 C -0.295173 8 H 0.163198 9 H 0.154865 10 C -0.295116 11 H 0.163155 12 H 0.154881 13 H 0.151541 14 H 0.151564 15 C -0.219470 16 H 0.186186 17 C -0.219486 18 H 0.186171 19 C 0.622684 20 C 0.622651 21 O -0.446998 22 O -0.435907 23 O -0.436033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029003 2 C 0.018204 3 C 0.018205 4 C 0.028980 7 C 0.022890 10 C 0.022920 15 C -0.033285 17 C -0.033314 19 C 0.622684 20 C 0.622651 21 O -0.446998 22 O -0.435907 23 O -0.436033 APT charges: 1 1 C -0.032712 2 C 0.132464 3 C 0.132545 4 C -0.032731 5 H 0.015448 6 H 0.015451 7 C 0.067911 8 H -0.020829 9 H -0.027838 10 C 0.067923 11 H -0.020865 12 H -0.027817 13 H -0.028282 14 H -0.028234 15 C -0.075428 16 H -0.005606 17 C -0.075356 18 H -0.005638 19 C 1.102105 20 C 1.102222 21 O -0.866849 22 O -0.693915 23 O -0.693968 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017264 2 C 0.104229 3 C 0.104264 4 C -0.017280 7 C 0.019244 10 C 0.019241 15 C -0.081034 17 C -0.080994 19 C 1.102105 20 C 1.102222 21 O -0.866849 22 O -0.693915 23 O -0.693968 Electronic spatial extent (au): = 1833.5783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5510 Y= 0.0020 Z= -1.3838 Tot= 4.7568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1564 YY= -82.5518 ZZ= -70.1495 XY= -0.0006 XZ= 2.0139 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2038 YY= -4.5993 ZZ= 7.8031 XY= -0.0006 XZ= 2.0139 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1290 YYY= 0.0119 ZZZ= -0.2665 XYY= 25.4874 XXY= 0.0025 XXZ= -7.5277 XZZ= -8.7897 YZZ= 0.0018 YYZ= -3.3067 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.1422 YYYY= -841.2265 ZZZZ= -365.6957 XXXY= 0.0000 XXXZ= -5.4162 YYYX= -0.0033 YYYZ= -0.0017 ZZZX= 5.7754 ZZZY= 0.0023 XXYY= -360.8538 XXZZ= -248.0291 YYZZ= -182.7195 XXYZ= -0.0028 YYXZ= -0.6103 ZZXY= 0.0014 N-N= 8.325016902465D+02 E-N=-3.092276428057D+03 KE= 6.072046343868D+02 Exact polarizability: 98.814 -0.001 111.025 -5.393 0.000 77.365 Approx polarizability: 138.910 -0.005 190.997 -10.577 0.000 115.957 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.