Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 952. 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 21-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\end o attempt 1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.42198 2.28256 -0.65513 H -5.81772 3.22749 -0.964 C -4.46112 2.20351 0.54794 H -4.04554 3.09843 0.96185 C -4.86326 -0.26265 0.56797 H -4.27686 -1.13176 0.78169 H -5.81092 -0.33869 1.05895 C -5.0729 -0.17337 -0.95617 H -5.67758 -0.99971 -1.26669 H -4.12649 -0.21339 -1.45378 O -7.78056 -0.89569 1.59385 C -6.65196 -0.31525 2.2701 C -7.81784 -0.14639 0.36702 O -6.25431 -0.67827 3.3979 O -8.66355 -0.32932 -0.53473 C -4.10246 1.00512 1.08024 H -3.12153 1.09334 1.34915 C -5.7298 1.16101 -1.37037 H -5.77889 1.33441 -2.38503 C -6.05665 0.79104 1.44804 H -6.52657 1.54165 2.0486 C -6.71988 0.89099 0.34627 H -7.21404 1.73927 0.77185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5417 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.3654 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,16) 1.3595 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5411 calculate D2E/DX2 analytically ! ! R9 R(5,16) 1.5648 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(8,18) 1.5439 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.438 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.438 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.2497 calculate D2E/DX2 analytically ! ! R16 R(12,20) 1.5013 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.2497 calculate D2E/DX2 analytically ! ! R18 R(13,22) 1.5107 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0209 calculate D2E/DX2 analytically ! ! R20 R(16,20) 2.0 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0305 calculate D2E/DX2 analytically ! ! R22 R(18,22) 2.0 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2899 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0688 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 119.3946 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 120.476 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0688 calculate D2E/DX2 analytically ! ! A5 A(1,3,16) 121.0088 calculate D2E/DX2 analytically ! ! A6 A(4,3,16) 118.9045 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.6334 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 108.6117 calculate D2E/DX2 analytically ! ! A9 A(6,5,16) 109.0401 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.722 calculate D2E/DX2 analytically ! ! A11 A(7,5,16) 109.7538 calculate D2E/DX2 analytically ! ! A12 A(8,5,16) 110.0587 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 108.6117 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.722 calculate D2E/DX2 analytically ! ! A15 A(5,8,18) 111.9179 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 109.6334 calculate D2E/DX2 analytically ! ! A17 A(9,8,18) 110.4361 calculate D2E/DX2 analytically ! ! A18 A(10,8,18) 106.4932 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 102.1938 calculate D2E/DX2 analytically ! ! A20 A(11,12,14) 123.838 calculate D2E/DX2 analytically ! ! A21 A(11,12,20) 110.5562 calculate D2E/DX2 analytically ! ! A22 A(14,12,20) 125.5912 calculate D2E/DX2 analytically ! ! A23 A(11,13,15) 123.838 calculate D2E/DX2 analytically ! ! A24 A(11,13,22) 110.5294 calculate D2E/DX2 analytically ! ! A25 A(15,13,22) 125.6227 calculate D2E/DX2 analytically ! ! A26 A(3,16,5) 117.2419 calculate D2E/DX2 analytically ! ! A27 A(3,16,17) 106.2871 calculate D2E/DX2 analytically ! ! A28 A(3,16,20) 84.7547 calculate D2E/DX2 analytically ! ! A29 A(5,16,17) 128.5645 calculate D2E/DX2 analytically ! ! A30 A(5,16,20) 59.8943 calculate D2E/DX2 analytically ! ! A31 A(17,16,20) 154.1075 calculate D2E/DX2 analytically ! ! A32 A(1,18,8) 118.2612 calculate D2E/DX2 analytically ! ! A33 A(1,18,19) 112.8483 calculate D2E/DX2 analytically ! ! A34 A(1,18,22) 76.8726 calculate D2E/DX2 analytically ! ! A35 A(8,18,19) 115.4572 calculate D2E/DX2 analytically ! ! A36 A(8,18,22) 82.1649 calculate D2E/DX2 analytically ! ! A37 A(19,18,22) 147.5898 calculate D2E/DX2 analytically ! ! A38 A(12,20,16) 124.5415 calculate D2E/DX2 analytically ! ! A39 A(12,20,21) 92.0321 calculate D2E/DX2 analytically ! ! A40 A(12,20,22) 108.7186 calculate D2E/DX2 analytically ! ! A41 A(16,20,21) 117.2094 calculate D2E/DX2 analytically ! ! A42 A(16,20,22) 109.6957 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 101.4927 calculate D2E/DX2 analytically ! ! A44 A(13,22,18) 117.6645 calculate D2E/DX2 analytically ! ! A45 A(13,22,20) 107.9847 calculate D2E/DX2 analytically ! ! A46 A(13,22,23) 101.7288 calculate D2E/DX2 analytically ! ! A47 A(18,22,20) 119.28 calculate D2E/DX2 analytically ! ! A48 A(18,22,23) 117.5799 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 87.6595 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -11.3396 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,16) 170.2193 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,4) 165.8131 calculate D2E/DX2 analytically ! ! D4 D(18,1,3,16) -12.628 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,8) 176.1449 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,19) 37.0262 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,22) -110.3717 calculate D2E/DX2 analytically ! ! D8 D(3,1,18,8) -1.0269 calculate D2E/DX2 analytically ! ! D9 D(3,1,18,19) -140.1456 calculate D2E/DX2 analytically ! ! D10 D(3,1,18,22) 72.4566 calculate D2E/DX2 analytically ! ! D11 D(1,3,16,5) -8.9356 calculate D2E/DX2 analytically ! ! D12 D(1,3,16,17) 142.8171 calculate D2E/DX2 analytically ! ! D13 D(1,3,16,20) -61.07 calculate D2E/DX2 analytically ! ! D14 D(4,3,16,5) 172.6056 calculate D2E/DX2 analytically ! ! D15 D(4,3,16,17) -35.6418 calculate D2E/DX2 analytically ! ! D16 D(4,3,16,20) 120.4712 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 66.2681 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -53.5574 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,18) -171.5482 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -53.5574 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -173.3829 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,18) 68.6263 calculate D2E/DX2 analytically ! ! D23 D(16,5,8,9) -174.4292 calculate D2E/DX2 analytically ! ! D24 D(16,5,8,10) 65.7453 calculate D2E/DX2 analytically ! ! D25 D(16,5,8,18) -52.2455 calculate D2E/DX2 analytically ! ! D26 D(6,5,16,3) 159.9463 calculate D2E/DX2 analytically ! ! D27 D(6,5,16,17) 15.467 calculate D2E/DX2 analytically ! ! D28 D(6,5,16,20) -134.7228 calculate D2E/DX2 analytically ! ! D29 D(7,5,16,3) -79.9475 calculate D2E/DX2 analytically ! ! D30 D(7,5,16,17) 135.5732 calculate D2E/DX2 analytically ! ! D31 D(7,5,16,20) -14.6166 calculate D2E/DX2 analytically ! ! D32 D(8,5,16,3) 40.9052 calculate D2E/DX2 analytically ! ! D33 D(8,5,16,17) -103.5741 calculate D2E/DX2 analytically ! ! D34 D(8,5,16,20) 106.2361 calculate D2E/DX2 analytically ! ! D35 D(5,8,18,1) 33.94 calculate D2E/DX2 analytically ! ! D36 D(5,8,18,19) 172.0272 calculate D2E/DX2 analytically ! ! D37 D(5,8,18,22) -36.5326 calculate D2E/DX2 analytically ! ! D38 D(9,8,18,1) 155.0745 calculate D2E/DX2 analytically ! ! D39 D(9,8,18,19) -66.8383 calculate D2E/DX2 analytically ! ! D40 D(9,8,18,22) 84.6019 calculate D2E/DX2 analytically ! ! D41 D(10,8,18,1) -85.9602 calculate D2E/DX2 analytically ! ! D42 D(10,8,18,19) 52.1271 calculate D2E/DX2 analytically ! ! D43 D(10,8,18,22) -156.4328 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,14) 180.0 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,20) 1.3182 calculate D2E/DX2 analytically ! ! D46 D(12,11,13,15) 180.0 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,22) -1.0824 calculate D2E/DX2 analytically ! ! D48 D(11,12,20,16) -132.8455 calculate D2E/DX2 analytically ! ! D49 D(11,12,20,21) 101.7129 calculate D2E/DX2 analytically ! ! D50 D(11,12,20,22) -1.1445 calculate D2E/DX2 analytically ! ! D51 D(14,12,20,16) 48.5009 calculate D2E/DX2 analytically ! ! D52 D(14,12,20,21) -76.9407 calculate D2E/DX2 analytically ! ! D53 D(14,12,20,22) -179.7981 calculate D2E/DX2 analytically ! ! D54 D(11,13,22,18) 139.1018 calculate D2E/DX2 analytically ! ! D55 D(11,13,22,20) 0.4465 calculate D2E/DX2 analytically ! ! D56 D(11,13,22,23) -90.9026 calculate D2E/DX2 analytically ! ! D57 D(15,13,22,18) -42.0042 calculate D2E/DX2 analytically ! ! D58 D(15,13,22,20) 179.3405 calculate D2E/DX2 analytically ! ! D59 D(15,13,22,23) 87.9914 calculate D2E/DX2 analytically ! ! D60 D(3,16,20,12) -171.4637 calculate D2E/DX2 analytically ! ! D61 D(3,16,20,21) -57.7411 calculate D2E/DX2 analytically ! ! D62 D(3,16,20,22) 57.2199 calculate D2E/DX2 analytically ! ! D63 D(5,16,20,12) 62.7629 calculate D2E/DX2 analytically ! ! D64 D(5,16,20,21) 176.4855 calculate D2E/DX2 analytically ! ! D65 D(5,16,20,22) -68.5535 calculate D2E/DX2 analytically ! ! D66 D(17,16,20,12) -54.3471 calculate D2E/DX2 analytically ! ! D67 D(17,16,20,21) 59.3756 calculate D2E/DX2 analytically ! ! D68 D(17,16,20,22) 174.3365 calculate D2E/DX2 analytically ! ! D69 D(1,18,22,13) 163.3105 calculate D2E/DX2 analytically ! ! D70 D(1,18,22,20) -62.7722 calculate D2E/DX2 analytically ! ! D71 D(1,18,22,23) 41.1179 calculate D2E/DX2 analytically ! ! D72 D(8,18,22,13) -75.1645 calculate D2E/DX2 analytically ! ! D73 D(8,18,22,20) 58.7528 calculate D2E/DX2 analytically ! ! D74 D(8,18,22,23) 162.643 calculate D2E/DX2 analytically ! ! D75 D(19,18,22,13) 51.1899 calculate D2E/DX2 analytically ! ! D76 D(19,18,22,20) -174.8928 calculate D2E/DX2 analytically ! ! D77 D(19,18,22,23) -71.0027 calculate D2E/DX2 analytically ! ! D78 D(12,20,22,13) 0.4029 calculate D2E/DX2 analytically ! ! D79 D(12,20,22,18) -137.4708 calculate D2E/DX2 analytically ! ! D80 D(12,20,22,23) 101.9769 calculate D2E/DX2 analytically ! ! D81 D(16,20,22,13) 139.6178 calculate D2E/DX2 analytically ! ! D82 D(16,20,22,18) 1.7441 calculate D2E/DX2 analytically ! ! D83 D(16,20,22,23) -118.8083 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,13) -95.7452 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,18) 126.3811 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) 5.8287 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.421977 2.282560 -0.655135 2 1 0 -5.817722 3.227488 -0.963997 3 6 0 -4.461117 2.203514 0.547944 4 1 0 -4.045536 3.098431 0.961848 5 6 0 -4.863264 -0.262649 0.567969 6 1 0 -4.276859 -1.131758 0.781694 7 1 0 -5.810922 -0.338691 1.058949 8 6 0 -5.072897 -0.173372 -0.956173 9 1 0 -5.677580 -0.999710 -1.266694 10 1 0 -4.126490 -0.213394 -1.453779 11 8 0 -7.780560 -0.895686 1.593851 12 6 0 -6.651956 -0.315251 2.270097 13 6 0 -7.817837 -0.146386 0.367017 14 8 0 -6.254306 -0.678270 3.397904 15 8 0 -8.663554 -0.329318 -0.534735 16 6 0 -4.102455 1.005123 1.080238 17 1 0 -3.121533 1.093340 1.349150 18 6 0 -5.729804 1.161007 -1.370369 19 1 0 -5.778886 1.334410 -2.385030 20 6 0 -6.056653 0.791040 1.448044 21 1 0 -6.526568 1.541649 2.048598 22 6 0 -6.719878 0.890994 0.346269 23 1 0 -7.214045 1.739274 0.771853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.541719 2.274833 0.000000 4 H 2.274833 2.620339 1.070000 0.000000 5 C 2.878581 3.929245 2.498816 3.481476 0.000000 6 H 3.877285 4.942138 3.348527 4.240338 1.070000 7 H 3.155997 4.099999 2.923338 3.865207 1.070000 8 C 2.498816 3.481476 2.878581 3.929245 1.541079 9 H 3.348527 4.240338 3.877285 4.942138 2.138308 10 H 2.923338 3.865207 3.155997 4.099999 2.152377 11 O 4.552153 5.234108 4.660221 5.504798 3.156547 12 C 4.101031 4.868913 3.756296 4.489784 2.469702 13 C 3.561562 4.141870 4.101504 5.011279 2.963681 14 O 5.087869 5.871264 4.431984 5.007645 3.180609 15 O 4.164640 4.575358 5.024730 5.942669 3.957602 16 C 2.526757 3.472743 1.359455 2.097426 1.564766 17 H 3.274667 4.144234 1.915438 2.241467 2.341490 18 C 1.365356 2.107893 2.525136 3.468372 2.556334 19 H 2.004721 2.367401 3.330794 4.161473 3.479822 20 C 2.655336 3.436759 2.313222 3.099199 1.819057 21 H 3.013178 3.524237 2.637444 3.124118 2.866066 22 C 2.150305 2.826639 2.620187 3.521906 2.197057 23 H 2.354349 2.679118 2.800761 3.452948 3.094420 6 7 8 9 10 6 H 0.000000 7 H 1.749050 0.000000 8 C 2.138308 2.152377 0.000000 9 H 2.485025 2.421434 1.070000 0.000000 10 H 2.421434 3.027674 1.070000 1.749050 0.000000 11 O 3.604337 2.115617 3.788904 3.551909 4.806849 12 C 2.919437 1.474709 3.594770 3.731861 4.500623 13 C 3.698843 2.131540 3.047336 2.824513 4.116532 14 O 3.310666 2.404707 4.539674 4.711095 5.318133 15 O 4.649730 3.267633 3.618667 3.146622 4.630662 16 C 2.164672 2.173740 2.545108 3.465323 2.811868 17 H 2.570573 3.060677 3.275194 4.213891 3.251754 18 C 3.463986 2.856092 1.543908 2.163833 2.113422 19 H 4.285581 3.829005 2.193960 2.590184 2.448130 20 C 2.703487 1.219865 2.770943 3.274184 3.626981 21 H 3.716631 2.242150 3.752746 4.262681 4.594257 22 C 3.201479 1.687081 2.354098 2.694958 3.344474 23 H 4.107308 2.523711 3.350940 3.744119 4.277773 11 12 13 14 15 11 O 0.000000 12 C 1.438041 0.000000 13 C 1.438041 2.238193 0.000000 14 O 2.373042 1.249743 3.451639 0.000000 15 O 2.373042 3.451639 1.249743 4.625137 0.000000 16 C 4.171969 3.107910 3.954582 3.582716 5.019212 17 H 5.071748 3.911030 4.955480 4.141287 6.023867 18 C 4.149962 4.035182 3.014576 5.137555 3.395032 19 H 4.981116 5.015360 3.731466 6.141598 3.809579 20 C 2.416228 1.501345 2.269175 2.449468 3.461582 21 H 2.778469 1.874263 2.710084 2.612049 3.839379 22 C 2.423578 2.271730 1.510663 3.462922 2.458293 23 H 2.817735 2.604180 2.020933 3.696182 2.843821 16 17 18 19 20 16 C 0.000000 17 H 1.020933 0.000000 18 C 2.945851 3.768745 0.000000 19 H 3.863538 4.589525 1.030540 0.000000 20 C 2.000000 2.952303 2.861321 3.881347 0.000000 21 H 2.664940 3.504921 3.531155 4.501003 1.070000 22 C 2.720779 3.740962 2.000000 2.922683 1.289871 23 H 3.211863 4.183199 2.669546 3.491346 1.641931 21 22 23 21 H 0.000000 22 C 1.832660 0.000000 23 H 1.463474 1.070000 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 -2.126856 0.574013 -0.874113 2 1 0 -2.527082 1.045487 -1.747286 3 6 0 -2.110663 -0.963775 -0.765285 4 1 0 -2.656630 -1.556804 -1.468944 5 6 0 -0.508209 -0.703625 1.134332 6 1 0 -0.325216 -1.214729 2.056388 7 1 0 0.419487 -0.525312 0.631854 8 6 0 -1.197980 0.639057 1.444732 9 1 0 -0.509040 1.262176 1.975753 10 1 0 -2.065987 0.468413 2.046683 11 8 0 2.312378 0.238877 0.076142 12 6 0 1.592049 -0.987957 -0.133539 13 6 0 1.305731 1.231170 -0.188391 14 8 0 2.099246 -2.123114 -0.006941 15 8 0 1.507581 2.462623 -0.120290 16 6 0 -1.434958 -1.587962 0.235681 17 1 0 -2.001422 -2.393660 0.504517 18 6 0 -1.686192 1.346233 0.162077 19 1 0 -2.267135 2.184118 0.311969 20 6 0 0.177894 -0.704317 -0.550373 21 1 0 0.398381 -0.912256 -1.576553 22 6 0 0.003082 0.573336 -0.578856 23 1 0 0.097619 0.518426 -1.643256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2745528 0.9230630 0.6613496 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.4280408276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.505928005524 A.U. after 21 cycles NFock= 20 Conv=0.37D-08 -V/T= 1.0107 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.26D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.99D-03 Max=4.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=8.30D-04 Max=1.58D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=2.54D-04 Max=3.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.21D-05 Max=8.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.29D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=9.23D-07 Max=1.20D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 69 RMS=2.34D-07 Max=2.73D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 38 RMS=6.10D-08 Max=7.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.69462 -1.46135 -1.42575 -1.36711 -1.28081 Alpha occ. eigenvalues -- -1.21346 -1.18453 -0.97447 -0.90587 -0.85512 Alpha occ. eigenvalues -- -0.84342 -0.80620 -0.74250 -0.67717 -0.65608 Alpha occ. eigenvalues -- -0.63732 -0.62840 -0.59500 -0.58311 -0.57707 Alpha occ. eigenvalues -- -0.55716 -0.54795 -0.54454 -0.51330 -0.50093 Alpha occ. eigenvalues -- -0.49372 -0.46213 -0.45994 -0.44570 -0.43466 Alpha occ. eigenvalues -- -0.42204 -0.41292 -0.35807 -0.30784 Alpha virt. eigenvalues -- -0.04284 -0.01546 0.00924 0.02808 0.04000 Alpha virt. eigenvalues -- 0.04344 0.08312 0.09377 0.10242 0.11298 Alpha virt. eigenvalues -- 0.11777 0.12055 0.12634 0.12848 0.13409 Alpha virt. eigenvalues -- 0.14954 0.15165 0.15423 0.15656 0.16146 Alpha virt. eigenvalues -- 0.16214 0.16443 0.17602 0.17641 0.18494 Alpha virt. eigenvalues -- 0.18874 0.20970 0.21410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164892 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861065 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.180281 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858916 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159440 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.899053 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853262 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.152234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891279 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.905819 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.222913 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.761073 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.696757 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.255757 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.255592 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.067919 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842852 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.963289 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.853254 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.117531 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888936 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.271388 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876500 Mulliken charges: 1 1 C -0.164892 2 H 0.138935 3 C -0.180281 4 H 0.141084 5 C -0.159440 6 H 0.100947 7 H 0.146738 8 C -0.152234 9 H 0.108721 10 H 0.094181 11 O -0.222913 12 C 0.238927 13 C 0.303243 14 O -0.255757 15 O -0.255592 16 C -0.067919 17 H 0.157148 18 C 0.036711 19 H 0.146746 20 C -0.117531 21 H 0.111064 22 C -0.271388 23 H 0.123500 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025957 3 C -0.039197 5 C 0.088246 8 C 0.050668 11 O -0.222913 12 C 0.238927 13 C 0.303243 14 O -0.255757 15 O -0.255592 16 C 0.089229 18 C 0.183457 20 C -0.006467 22 C -0.147888 APT charges: 1 1 C -0.164892 2 H 0.138935 3 C -0.180281 4 H 0.141084 5 C -0.159440 6 H 0.100947 7 H 0.146738 8 C -0.152234 9 H 0.108721 10 H 0.094181 11 O -0.222913 12 C 0.238927 13 C 0.303243 14 O -0.255757 15 O -0.255592 16 C -0.067919 17 H 0.157148 18 C 0.036711 19 H 0.146746 20 C -0.117531 21 H 0.111064 22 C -0.271388 23 H 0.123500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025957 3 C -0.039197 5 C 0.088246 8 C 0.050668 11 O -0.222913 12 C 0.238927 13 C 0.303243 14 O -0.255757 15 O -0.255592 16 C 0.089229 18 C 0.183457 20 C -0.006467 22 C -0.147888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1646 Y= -0.1474 Z= -0.2433 Tot= 5.1724 N-N= 4.784280408276D+02 E-N=-8.573841631959D+02 KE=-4.731946200382D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.618 -7.633 123.232 10.649 -1.167 51.787 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.108874927 0.039025578 0.079594199 2 1 -0.001152612 0.020416213 -0.000863015 3 6 -0.065871826 0.037924474 -0.112947125 4 1 0.003085753 0.020949927 0.000269502 5 6 0.172678106 -0.016164378 -0.084520566 6 1 0.020912362 -0.030048311 0.009297902 7 1 0.046830844 -0.146809847 -0.035781994 8 6 -0.003026755 0.037435977 0.012196847 9 1 -0.021547585 -0.025626622 -0.011552804 10 1 0.034150875 -0.003938286 -0.016778323 11 8 0.016126560 0.030288419 -0.010299691 12 6 -0.015590706 -0.064033573 0.127033135 13 6 -0.050138731 -0.027198563 -0.071515452 14 8 -0.039409171 0.002125603 -0.052114518 15 8 0.034645586 -0.005533304 0.061504259 16 6 -0.067548314 -0.030544730 -0.054569721 17 1 0.054029104 -0.023846844 0.049355475 18 6 0.044836956 -0.050455852 0.073523777 19 1 -0.036761520 -0.004126132 -0.056782067 20 6 0.023125287 0.075809180 0.260387137 21 1 0.034699724 0.056998729 0.059937520 22 6 -0.237367401 0.035660286 -0.169284568 23 1 -0.055581464 0.071692055 -0.056089907 ------------------------------------------------------------------- Cartesian Forces: Max 0.260387137 RMS 0.071749828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.280146673 RMS 0.054891140 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18379 -0.09768 -0.04468 -0.02867 -0.00585 Eigenvalues --- 0.00028 0.00526 0.00741 0.00885 0.01070 Eigenvalues --- 0.01137 0.01553 0.01677 0.02039 0.02506 Eigenvalues --- 0.02758 0.03269 0.03634 0.03839 0.04297 Eigenvalues --- 0.04400 0.05385 0.05437 0.05914 0.06314 Eigenvalues --- 0.06978 0.07230 0.08370 0.09010 0.09950 Eigenvalues --- 0.10581 0.11196 0.11391 0.14621 0.16267 Eigenvalues --- 0.16583 0.17249 0.19569 0.22670 0.24842 Eigenvalues --- 0.26982 0.29307 0.31690 0.32673 0.34260 Eigenvalues --- 0.36877 0.37759 0.40098 0.40360 0.40594 Eigenvalues --- 0.40700 0.41778 0.42881 0.45434 0.47447 Eigenvalues --- 0.48164 0.48892 0.62398 0.65857 0.79417 Eigenvalues --- 0.99685 1.00420 1.21983 Eigenvectors required to have negative eigenvalues: R20 R22 R2 A10 D31 1 -0.63170 -0.27977 -0.25205 -0.21140 0.19333 A11 R5 D35 D11 R24 1 0.15565 0.14392 0.13888 0.12864 0.12780 RFO step: Lambda0=3.395193514D-03 Lambda=-3.83696060D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05067678 RMS(Int)= 0.00200920 Iteration 2 RMS(Cart)= 0.00214001 RMS(Int)= 0.00054631 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00054627 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01871 0.00000 0.00996 0.00996 2.03197 R2 2.91343 -0.07907 0.00000 -0.10895 -0.10872 2.80471 R3 2.58015 0.07031 0.00000 0.04920 0.04939 2.62954 R4 2.02201 0.01882 0.00000 0.01015 0.01015 2.03216 R5 2.56900 0.07663 0.00000 0.04102 0.04116 2.61016 R6 2.02201 0.03772 0.00000 0.01648 0.01648 2.03849 R7 2.02201 -0.04746 0.00000 -0.01904 -0.01904 2.00296 R8 2.91222 -0.02712 0.00000 -0.02605 -0.02591 2.88631 R9 2.95698 0.04453 0.00000 0.01712 0.01670 2.97368 R10 2.02201 0.03532 0.00000 0.01802 0.01802 2.04003 R11 2.02201 0.03816 0.00000 0.01873 0.01873 2.04074 R12 2.91756 0.06623 0.00000 0.00038 0.00110 2.91866 R13 2.71750 0.00565 0.00000 -0.01068 -0.01060 2.70690 R14 2.71750 0.01489 0.00000 -0.01549 -0.01551 2.70199 R15 2.36167 -0.06019 0.00000 -0.01750 -0.01750 2.34417 R16 2.83713 0.07435 0.00000 0.00245 0.00253 2.83966 R17 2.36167 -0.06701 0.00000 -0.01781 -0.01781 2.34387 R18 2.85474 0.01698 0.00000 -0.00275 -0.00285 2.85189 R19 1.92928 0.06285 0.00000 0.02668 0.02668 1.95597 R20 3.77945 0.15516 0.00000 0.07404 0.07419 3.85364 R21 1.94744 0.05696 0.00000 0.02399 0.02399 1.97142 R22 3.77945 0.08060 0.00000 -0.07580 -0.07635 3.70311 R23 2.02201 0.05839 0.00000 0.02211 0.02211 2.04412 R24 2.43750 0.28015 0.00000 0.07636 0.07580 2.51330 R25 2.02201 0.06020 0.00000 0.02428 0.02428 2.04629 A1 2.09560 -0.00083 0.00000 0.00835 0.00842 2.10401 A2 2.08383 0.01672 0.00000 -0.00357 -0.00349 2.08033 A3 2.10270 -0.01659 0.00000 -0.00415 -0.00438 2.09832 A4 2.09560 -0.01438 0.00000 0.00199 0.00213 2.09773 A5 2.11200 0.00840 0.00000 0.00443 0.00415 2.11616 A6 2.07527 0.00546 0.00000 -0.00642 -0.00629 2.06898 A7 1.91346 -0.03842 0.00000 -0.02123 -0.02434 1.88912 A8 1.89563 0.04578 0.00000 0.01303 0.01257 1.90820 A9 1.90311 0.01096 0.00000 0.03126 0.03151 1.93462 A10 1.91501 -0.05745 0.00000 0.11093 0.10962 2.02463 A11 1.91556 0.06268 0.00000 -0.11428 -0.11187 1.80369 A12 1.92089 -0.02367 0.00000 -0.01887 -0.01949 1.90139 A13 1.89563 -0.03409 0.00000 -0.00611 -0.00585 1.88978 A14 1.91501 0.02058 0.00000 -0.00086 -0.00134 1.91367 A15 1.95334 0.02384 0.00000 0.01488 0.01525 1.96858 A16 1.91346 0.00426 0.00000 -0.00007 -0.00004 1.91343 A17 1.92747 0.02968 0.00000 -0.00652 -0.00694 1.92054 A18 1.85866 -0.04365 0.00000 -0.00132 -0.00113 1.85752 A19 1.78362 0.08618 0.00000 0.02522 0.02522 1.80884 A20 2.16138 -0.01363 0.00000 -0.01732 -0.01738 2.14401 A21 1.92957 -0.03105 0.00000 -0.00555 -0.00547 1.92410 A22 2.19198 0.04494 0.00000 0.02305 0.02300 2.21498 A23 2.16138 -0.02560 0.00000 -0.01668 -0.01660 2.14478 A24 1.92910 -0.00181 0.00000 -0.00002 -0.00018 1.92892 A25 2.19253 0.02738 0.00000 0.01672 0.01680 2.20933 A26 2.04626 0.04318 0.00000 0.02832 0.02849 2.07475 A27 1.85506 0.06711 0.00000 0.01305 0.01177 1.86683 A28 1.47925 -0.07766 0.00000 -0.03136 -0.03247 1.44678 A29 2.24387 -0.14443 0.00000 -0.04014 -0.03904 2.20483 A30 1.04535 0.20115 0.00000 0.07635 0.07717 1.12252 A31 2.68968 -0.05099 0.00000 -0.03095 -0.03164 2.65805 A32 2.06405 0.00396 0.00000 0.00470 0.00408 2.06813 A33 1.96957 0.04385 0.00000 0.00796 0.00855 1.97812 A34 1.34168 -0.05435 0.00000 0.00996 0.00958 1.35126 A35 2.01511 -0.07920 0.00000 -0.02706 -0.02715 1.98796 A36 1.43405 0.16253 0.00000 0.05378 0.05428 1.48833 A37 2.57593 -0.06760 0.00000 -0.04102 -0.04115 2.53478 A38 2.17366 0.06564 0.00000 0.01419 0.01367 2.18733 A39 1.60626 -0.01736 0.00000 0.00158 0.00149 1.60775 A40 1.89750 -0.02221 0.00000 -0.00861 -0.00888 1.88862 A41 2.04569 -0.01618 0.00000 0.01593 0.01576 2.06145 A42 1.91455 -0.05477 0.00000 -0.03687 -0.03677 1.87778 A43 1.77138 0.05265 0.00000 0.02386 0.02415 1.79553 A44 2.05363 0.08255 0.00000 0.02312 0.02323 2.07687 A45 1.88469 -0.03169 0.00000 -0.01124 -0.01091 1.87378 A46 1.77550 -0.02020 0.00000 0.00067 0.00072 1.77623 A47 2.08183 -0.06068 0.00000 -0.00152 -0.00204 2.07979 A48 2.05216 -0.04916 0.00000 -0.03231 -0.03202 2.02013 A49 1.52995 0.07449 0.00000 0.01732 0.01723 1.54718 D1 -0.19791 0.00281 0.00000 0.00991 0.00992 -0.18799 D2 2.97089 0.02510 0.00000 0.01004 0.01027 2.98116 D3 2.89398 -0.01319 0.00000 0.02453 0.02490 2.91888 D4 -0.22040 0.00910 0.00000 0.02466 0.02525 -0.19515 D5 3.07431 -0.06955 0.00000 -0.02775 -0.02775 3.04656 D6 0.64623 0.00269 0.00000 0.00189 0.00194 0.64816 D7 -1.92635 0.09040 0.00000 0.04141 0.04161 -1.88474 D8 -0.01792 -0.05316 0.00000 -0.04261 -0.04286 -0.06078 D9 -2.44600 0.01908 0.00000 -0.01297 -0.01317 -2.45918 D10 1.26461 0.10679 0.00000 0.02655 0.02650 1.29111 D11 -0.15596 0.06548 0.00000 0.02447 0.02432 -0.13164 D12 2.49263 -0.03659 0.00000 0.01267 0.01291 2.50554 D13 -1.06587 -0.10499 0.00000 -0.03272 -0.03308 -1.09895 D14 3.01254 0.08782 0.00000 0.02447 0.02454 3.03707 D15 -0.62207 -0.01425 0.00000 0.01267 0.01313 -0.60893 D16 2.10262 -0.08266 0.00000 -0.03272 -0.03286 2.06976 D17 1.15660 -0.00729 0.00000 0.00652 0.00717 1.16377 D18 -0.93475 -0.00402 0.00000 0.01082 0.01153 -0.92322 D19 -2.99408 0.02218 0.00000 0.00380 0.00428 -2.98980 D20 -0.93475 0.04581 0.00000 -0.04140 -0.04290 -0.97765 D21 -3.02610 0.04909 0.00000 -0.03710 -0.03854 -3.06464 D22 1.19775 0.07529 0.00000 -0.04412 -0.04579 1.15196 D23 -3.04436 0.01989 0.00000 0.04135 0.04154 -3.00283 D24 1.14747 0.02316 0.00000 0.04565 0.04590 1.19337 D25 -0.91186 0.04936 0.00000 0.03862 0.03865 -0.87321 D26 2.79159 -0.03978 0.00000 -0.02853 -0.02962 2.76197 D27 0.26995 -0.00036 0.00000 -0.03842 -0.03845 0.23150 D28 -2.35136 -0.02065 0.00000 -0.03438 -0.03466 -2.38602 D29 -1.39535 -0.04199 0.00000 -0.10467 -0.10558 -1.50093 D30 2.36620 -0.00258 0.00000 -0.11456 -0.11441 2.25179 D31 -0.25511 -0.02287 0.00000 -0.11051 -0.11062 -0.36573 D32 0.71393 -0.08820 0.00000 -0.05220 -0.05235 0.66158 D33 -1.80771 -0.04879 0.00000 -0.06210 -0.06117 -1.86888 D34 1.85417 -0.06908 0.00000 -0.05805 -0.05739 1.79678 D35 0.59236 0.04722 0.00000 0.02877 0.02800 0.62036 D36 3.00244 0.02274 0.00000 0.01260 0.01234 3.01479 D37 -0.63761 0.01229 0.00000 -0.01474 -0.01492 -0.65253 D38 2.70656 0.04061 0.00000 0.02654 0.02600 2.73256 D39 -1.16655 0.01613 0.00000 0.01038 0.01034 -1.15621 D40 1.47658 0.00568 0.00000 -0.01696 -0.01692 1.45966 D41 -1.50029 0.03614 0.00000 0.02213 0.02154 -1.47875 D42 0.90979 0.01166 0.00000 0.00597 0.00589 0.91568 D43 -2.73027 0.00121 0.00000 -0.02137 -0.02138 -2.75164 D44 3.14159 0.03535 0.00000 0.01621 0.01628 -3.12531 D45 0.02301 0.02312 0.00000 0.00784 0.00799 0.03099 D46 3.14159 -0.02891 0.00000 -0.00680 -0.00691 3.13468 D47 -0.01889 -0.03064 0.00000 -0.00609 -0.00622 -0.02512 D48 -2.31859 0.03989 0.00000 0.04814 0.04839 -2.27020 D49 1.77523 0.04144 0.00000 0.01807 0.01829 1.79351 D50 -0.01998 -0.00577 0.00000 -0.00685 -0.00681 -0.02679 D51 0.84650 0.02838 0.00000 0.04025 0.04035 0.88685 D52 -1.34287 0.02993 0.00000 0.01018 0.01025 -1.33262 D53 -3.13807 -0.01728 0.00000 -0.01474 -0.01485 3.13027 D54 2.42778 -0.01424 0.00000 0.01156 0.01137 2.43915 D55 0.00779 0.02797 0.00000 0.00186 0.00191 0.00970 D56 -1.58655 -0.03849 0.00000 -0.01453 -0.01442 -1.60097 D57 -0.73311 -0.01672 0.00000 0.01185 0.01163 -0.72148 D58 3.13008 0.02549 0.00000 0.00215 0.00217 3.13225 D59 1.53574 -0.04097 0.00000 -0.01424 -0.01416 1.52158 D60 -2.99261 0.01559 0.00000 -0.00290 -0.00349 -2.99610 D61 -1.00777 0.03062 0.00000 0.02729 0.02690 -0.98087 D62 0.99868 0.04814 0.00000 0.04114 0.04062 1.03930 D63 1.09542 0.00683 0.00000 -0.02287 -0.02255 1.07287 D64 3.08025 0.02185 0.00000 0.00732 0.00784 3.08810 D65 -1.19648 0.03937 0.00000 0.02117 0.02157 -1.17492 D66 -0.94854 -0.04261 0.00000 -0.07110 -0.07076 -1.01929 D67 1.03630 -0.02758 0.00000 -0.04091 -0.04037 0.99593 D68 3.04275 -0.01006 0.00000 -0.02707 -0.02664 3.01610 D69 2.85031 -0.00025 0.00000 0.02199 0.02172 2.87202 D70 -1.09558 -0.02542 0.00000 0.03054 0.03049 -1.06509 D71 0.71764 -0.00206 0.00000 0.02973 0.02948 0.74712 D72 -1.31187 -0.03764 0.00000 0.00474 0.00544 -1.30643 D73 1.02543 -0.06281 0.00000 0.01329 0.01421 1.03964 D74 2.83866 -0.03945 0.00000 0.01249 0.01320 2.85185 D75 0.89343 0.02971 0.00000 0.00678 0.00678 0.90021 D76 -3.05246 0.00454 0.00000 0.01533 0.01555 -3.03690 D77 -1.23923 0.02790 0.00000 0.01452 0.01454 -1.22469 D78 0.00703 -0.01266 0.00000 0.00292 0.00289 0.00992 D79 -2.39932 -0.03919 0.00000 -0.01878 -0.01881 -2.41812 D80 1.77983 -0.01063 0.00000 0.00895 0.00878 1.78861 D81 2.43679 0.00814 0.00000 -0.01953 -0.01878 2.41801 D82 0.03044 -0.01839 0.00000 -0.04124 -0.04048 -0.01004 D83 -2.07360 0.01017 0.00000 -0.01351 -0.01289 -2.08649 D84 -1.67107 -0.00760 0.00000 -0.00537 -0.00516 -1.67623 D85 2.20577 -0.03413 0.00000 -0.02707 -0.02686 2.17891 D86 0.10173 -0.00557 0.00000 0.00065 0.00073 0.10246 Item Value Threshold Converged? Maximum Force 0.280147 0.000450 NO RMS Force 0.054891 0.000300 NO Maximum Displacement 0.289122 0.001800 NO RMS Displacement 0.051297 0.001200 NO Predicted change in Energy=-1.417067D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.415781 2.291597 -0.612325 2 1 0 -5.825048 3.239549 -0.912487 3 6 0 -4.480380 2.203499 0.536624 4 1 0 -4.069129 3.098129 0.968982 5 6 0 -4.794775 -0.323201 0.524910 6 1 0 -4.176882 -1.189522 0.701923 7 1 0 -5.657925 -0.401092 1.135107 8 6 0 -5.045708 -0.179029 -0.974792 9 1 0 -5.649568 -1.013186 -1.298731 10 1 0 -4.103740 -0.186323 -1.502859 11 8 0 -7.822868 -0.842640 1.607706 12 6 0 -6.706038 -0.273206 2.300741 13 6 0 -7.843632 -0.136846 0.364388 14 8 0 -6.352876 -0.647307 3.429508 15 8 0 -8.681031 -0.360175 -0.522901 16 6 0 -4.093113 0.982459 1.053250 17 1 0 -3.101353 1.074562 1.334787 18 6 0 -5.740893 1.150940 -1.339957 19 1 0 -5.813107 1.322197 -2.366500 20 6 0 -6.081411 0.815360 1.474353 21 1 0 -6.542469 1.589472 2.072895 22 6 0 -6.744023 0.896005 0.324006 23 1 0 -7.250650 1.773100 0.706883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075273 0.000000 3 C 1.484190 2.231917 0.000000 4 H 2.228115 2.577436 1.075371 0.000000 5 C 2.918238 3.977532 2.546212 3.525516 0.000000 6 H 3.921773 4.993940 3.410576 4.297311 1.078720 7 H 3.219119 4.180292 2.920393 3.846611 1.059923 8 C 2.524347 3.506841 2.877571 3.933412 1.527369 9 H 3.383400 4.273843 3.883631 4.954111 2.128947 10 H 2.941868 3.879180 3.164269 4.110818 2.146651 11 O 4.532775 5.196819 4.647409 5.479798 3.257547 12 C 4.090101 4.841531 3.768253 4.482495 2.609406 13 C 3.570121 4.135835 4.101018 5.007741 3.058762 14 O 5.084458 5.851424 4.472373 5.029709 3.312011 15 O 4.207344 4.611553 5.033933 5.954428 4.025203 16 C 2.497485 3.458060 1.381238 2.117483 1.573602 17 H 3.260214 4.141971 1.952762 2.272714 2.340367 18 C 1.391490 2.133566 2.493658 3.452179 2.558506 19 H 2.043216 2.406353 3.313757 4.161831 3.479164 20 C 2.641318 3.411659 2.317233 3.084755 1.962956 21 H 2.995465 3.485677 2.643741 3.100335 3.018113 22 C 2.142106 2.804572 2.622752 3.524258 2.307898 23 H 2.318598 2.608673 2.808671 3.456367 3.234025 6 7 8 9 10 6 H 0.000000 7 H 1.732847 0.000000 8 C 2.141804 2.208120 0.000000 9 H 2.490485 2.509641 1.079537 0.000000 10 H 2.423390 3.069280 1.079912 1.764923 0.000000 11 O 3.772796 2.259489 3.849973 3.633139 4.892676 12 C 3.129295 1.572767 3.673510 3.823597 4.609433 13 C 3.829767 2.332627 3.102187 2.889266 4.180413 14 O 3.531100 2.409949 4.617990 4.794242 5.440529 15 O 4.740819 3.448163 3.667778 3.196577 4.684243 16 C 2.201806 2.090348 2.523776 3.454992 2.810668 17 H 2.585218 2.958630 3.268969 4.217524 3.262950 18 C 3.477522 2.922606 1.544489 2.166444 2.120160 19 H 4.289660 3.905772 2.186192 2.573109 2.437918 20 C 2.871138 1.331986 2.838979 3.349637 3.711919 21 H 3.898509 2.371541 3.828353 4.351892 4.678339 22 C 3.329032 1.876154 2.393083 2.734249 3.388209 23 H 4.269099 2.728967 3.391256 3.788053 4.315709 11 12 13 14 15 11 O 0.000000 12 C 1.432432 0.000000 13 C 1.429831 2.249928 0.000000 14 O 2.349041 1.240480 3.446430 0.000000 15 O 2.347063 3.446899 1.240320 4.596116 0.000000 16 C 4.189211 3.155995 3.974138 3.661867 5.033479 17 H 5.103220 3.967783 4.989829 4.233804 6.053287 18 C 4.122826 4.026707 2.997448 5.133810 3.405210 19 H 4.951764 5.012561 3.702646 6.145242 3.801870 20 C 2.408199 1.502681 2.290009 2.456770 3.482661 21 H 2.787650 1.883676 2.755394 2.622885 3.887509 22 C 2.415509 2.296950 1.509157 3.489835 2.459114 23 H 2.825069 2.650349 2.028996 3.751940 2.847669 16 17 18 19 20 16 C 0.000000 17 H 1.035052 0.000000 18 C 2.910499 3.758624 0.000000 19 H 3.842980 4.595047 1.043233 0.000000 20 C 2.039260 2.994564 2.854629 3.883429 0.000000 21 H 2.721670 3.556855 3.533042 4.506842 1.081700 22 C 2.750744 3.784522 1.959600 2.878726 1.329983 23 H 3.273397 4.254279 2.618398 3.422795 1.695109 21 22 23 21 H 0.000000 22 C 1.892124 0.000000 23 H 1.549589 1.082849 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 -2.093565 0.551811 -0.939831 2 1 0 -2.452953 1.021681 -1.837758 3 6 0 -2.106700 -0.926140 -0.804532 4 1 0 -2.630349 -1.530384 -1.523632 5 6 0 -0.594611 -0.695751 1.231076 6 1 0 -0.483800 -1.189857 2.183557 7 1 0 0.351339 -0.680622 0.753178 8 6 0 -1.260782 0.662618 1.440615 9 1 0 -0.580297 1.291565 1.994480 10 1 0 -2.175270 0.535938 2.000860 11 8 0 2.311281 0.216407 0.075492 12 6 0 1.601972 -1.008884 -0.142232 13 6 0 1.328001 1.224078 -0.173861 14 8 0 2.126986 -2.124087 -0.002692 15 8 0 1.567464 2.437233 -0.077396 16 6 0 -1.481103 -1.554242 0.254682 17 1 0 -2.068228 -2.366384 0.513609 18 6 0 -1.653112 1.347720 0.113153 19 1 0 -2.215068 2.217954 0.236579 20 6 0 0.189518 -0.723345 -0.568251 21 1 0 0.413654 -0.947370 -1.602490 22 6 0 0.017843 0.595449 -0.581130 23 1 0 0.110350 0.571168 -1.659748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2649633 0.9009668 0.6575754 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0077819127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.001854 0.008423 0.005178 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.365746228297 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 1.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.106423651 0.034918368 0.063344484 2 1 -0.001568536 0.016194026 -0.002016810 3 6 -0.052955641 0.030790625 -0.102359867 4 1 0.001492188 0.016559211 0.003186946 5 6 0.146336625 0.000482271 -0.072278362 6 1 0.020302414 -0.022386962 0.004244152 7 1 0.023865610 -0.108159266 -0.014119451 8 6 -0.004821646 0.031311827 0.009442701 9 1 -0.017366013 -0.020019535 -0.010864673 10 1 0.027130734 -0.003132239 -0.014315083 11 8 0.014484096 0.024113095 -0.009500976 12 6 -0.006323189 -0.047940455 0.079480897 13 6 -0.029137171 -0.024821094 -0.051700087 14 8 -0.031242151 0.000749777 -0.037921285 15 8 0.022963306 -0.004542468 0.046451673 16 6 -0.071531097 -0.031796404 -0.046665962 17 1 0.041027409 -0.020580521 0.045081811 18 6 0.028567368 -0.050275159 0.087251609 19 1 -0.036891852 -0.003409477 -0.043526612 20 6 0.003867509 0.064031856 0.209141968 21 1 0.032521003 0.047222870 0.044763661 22 6 -0.172823327 0.015456774 -0.134650061 23 1 -0.044321292 0.055232880 -0.052470675 ------------------------------------------------------------------- Cartesian Forces: Max 0.209141968 RMS 0.057591863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.208085104 RMS 0.040685947 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.18110 -0.08504 -0.03268 -0.02221 -0.00640 Eigenvalues --- 0.00032 0.00549 0.00740 0.00886 0.01069 Eigenvalues --- 0.01138 0.01553 0.01676 0.02045 0.02483 Eigenvalues --- 0.02766 0.03306 0.03635 0.03836 0.04290 Eigenvalues --- 0.04405 0.05388 0.05444 0.05901 0.06304 Eigenvalues --- 0.06976 0.07226 0.08351 0.08998 0.09987 Eigenvalues --- 0.10605 0.11194 0.11390 0.14614 0.16248 Eigenvalues --- 0.16559 0.17211 0.19939 0.22672 0.24910 Eigenvalues --- 0.27148 0.29324 0.31583 0.32646 0.34246 Eigenvalues --- 0.36888 0.37768 0.40098 0.40347 0.40593 Eigenvalues --- 0.40699 0.41790 0.42872 0.45427 0.47448 Eigenvalues --- 0.48154 0.48884 0.62383 0.65842 0.79787 Eigenvalues --- 0.99710 1.00411 1.21407 Eigenvectors required to have negative eigenvalues: R20 R22 R2 A10 D31 1 0.62943 0.32302 0.27700 0.17449 -0.16088 R5 D35 R3 D8 D11 1 -0.14959 -0.14486 -0.13458 0.13270 -0.13199 RFO step: Lambda0=4.493495898D-03 Lambda=-2.66459770D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.04759301 RMS(Int)= 0.00097884 Iteration 2 RMS(Cart)= 0.00108074 RMS(Int)= 0.00038436 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00038436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03197 0.01544 0.00000 0.00904 0.00904 2.04101 R2 2.80471 -0.07211 0.00000 -0.07542 -0.07527 2.72944 R3 2.62954 0.05791 0.00000 0.04483 0.04511 2.67464 R4 2.03216 0.01563 0.00000 0.00859 0.00859 2.04075 R5 2.61016 0.06117 0.00000 0.01485 0.01477 2.62493 R6 2.03849 0.03030 0.00000 0.01664 0.01664 2.05512 R7 2.00296 -0.01962 0.00000 0.01332 0.01332 2.01629 R8 2.88631 -0.02161 0.00000 -0.00322 -0.00309 2.88322 R9 2.97368 0.02648 0.00000 -0.05520 -0.05540 2.91828 R10 2.04003 0.02844 0.00000 0.01286 0.01286 2.05289 R11 2.04074 0.03069 0.00000 0.01358 0.01358 2.05432 R12 2.91866 0.04308 0.00000 0.01656 0.01700 2.93566 R13 2.70690 0.00255 0.00000 -0.00795 -0.00781 2.69909 R14 2.70199 0.00746 0.00000 -0.01795 -0.01787 2.68412 R15 2.34417 -0.04363 0.00000 -0.01236 -0.01236 2.33180 R16 2.83966 0.04782 0.00000 0.00159 0.00159 2.84125 R17 2.34387 -0.04792 0.00000 -0.01233 -0.01233 2.33154 R18 2.85189 0.01040 0.00000 0.00029 0.00021 2.85210 R19 1.95597 0.04974 0.00000 0.02465 0.02465 1.98062 R20 3.85364 0.11663 0.00000 0.18011 0.18013 4.03377 R21 1.97142 0.04482 0.00000 0.01819 0.01819 1.98962 R22 3.70311 0.04604 0.00000 -0.14734 -0.14765 3.55546 R23 2.04412 0.04470 0.00000 0.01342 0.01342 2.05754 R24 2.51330 0.20809 0.00000 0.05309 0.05255 2.56586 R25 2.04629 0.04692 0.00000 0.02030 0.02030 2.06659 A1 2.10401 0.00093 0.00000 0.00150 0.00123 2.10524 A2 2.08033 0.01188 0.00000 -0.01120 -0.01147 2.06886 A3 2.09832 -0.01305 0.00000 0.01047 0.01073 2.10905 A4 2.09773 -0.00911 0.00000 0.00404 0.00407 2.10180 A5 2.11616 0.00499 0.00000 -0.00919 -0.00930 2.10686 A6 2.06898 0.00377 0.00000 0.00488 0.00490 2.07388 A7 1.88912 -0.02727 0.00000 -0.01961 -0.01969 1.86943 A8 1.90820 0.03457 0.00000 0.01201 0.01220 1.92040 A9 1.93462 0.01028 0.00000 0.00330 0.00314 1.93776 A10 2.02463 -0.03627 0.00000 0.00534 0.00538 2.03001 A11 1.80369 0.03987 0.00000 0.00016 0.00057 1.80427 A12 1.90139 -0.02045 0.00000 -0.00181 -0.00227 1.89912 A13 1.88978 -0.02478 0.00000 0.00062 0.00061 1.89039 A14 1.91367 0.01502 0.00000 0.00746 0.00709 1.92076 A15 1.96858 0.01858 0.00000 -0.01122 -0.01058 1.95800 A16 1.91343 0.00285 0.00000 0.00003 0.00011 1.91353 A17 1.92054 0.01976 0.00000 0.00307 0.00261 1.92315 A18 1.85752 -0.03102 0.00000 0.00028 0.00037 1.85790 A19 1.80884 0.06514 0.00000 0.01902 0.01906 1.82790 A20 2.14401 -0.01466 0.00000 -0.02175 -0.02176 2.12225 A21 1.92410 -0.02214 0.00000 -0.00261 -0.00269 1.92141 A22 2.21498 0.03692 0.00000 0.02455 0.02455 2.23952 A23 2.14478 -0.02162 0.00000 -0.01428 -0.01419 2.13059 A24 1.92892 -0.00339 0.00000 -0.00100 -0.00119 1.92773 A25 2.20933 0.02501 0.00000 0.01531 0.01541 2.22473 A26 2.07475 0.03433 0.00000 0.02763 0.02762 2.10237 A27 1.86683 0.04575 0.00000 0.01068 0.01077 1.87759 A28 1.44678 -0.05682 0.00000 -0.02562 -0.02555 1.42124 A29 2.20483 -0.10305 0.00000 -0.02659 -0.02695 2.17789 A30 1.12252 0.14771 0.00000 0.02067 0.02123 1.14375 A31 2.65805 -0.03991 0.00000 0.00489 0.00487 2.66292 A32 2.06813 0.00179 0.00000 -0.01704 -0.01904 2.04909 A33 1.97812 0.03007 0.00000 -0.00536 -0.00474 1.97338 A34 1.35126 -0.03391 0.00000 0.04033 0.04142 1.39267 A35 1.98796 -0.05604 0.00000 -0.00666 -0.00653 1.98142 A36 1.48833 0.12079 0.00000 0.05428 0.05557 1.54390 A37 2.53478 -0.05514 0.00000 -0.06505 -0.06557 2.46921 A38 2.18733 0.04622 0.00000 0.01291 0.01275 2.20008 A39 1.60775 -0.00825 0.00000 0.01517 0.01513 1.62289 A40 1.88862 -0.01764 0.00000 -0.00954 -0.00952 1.87909 A41 2.06145 -0.01458 0.00000 -0.00709 -0.00708 2.05437 A42 1.87778 -0.04031 0.00000 -0.03066 -0.03102 1.84676 A43 1.79553 0.04140 0.00000 0.02896 0.02909 1.82463 A44 2.07687 0.06195 0.00000 0.00772 0.00806 2.08493 A45 1.87378 -0.02258 0.00000 -0.00606 -0.00589 1.86789 A46 1.77623 -0.01215 0.00000 0.00490 0.00479 1.78102 A47 2.07979 -0.04678 0.00000 -0.00008 -0.00064 2.07915 A48 2.02013 -0.03913 0.00000 -0.02182 -0.02172 1.99841 A49 1.54718 0.05706 0.00000 0.01696 0.01707 1.56425 D1 -0.18799 0.00362 0.00000 0.00917 0.00912 -0.17887 D2 2.98116 0.01846 0.00000 0.02066 0.02063 3.00179 D3 2.91888 -0.00424 0.00000 0.03497 0.03525 2.95413 D4 -0.19515 0.01060 0.00000 0.04646 0.04676 -0.14839 D5 3.04656 -0.05266 0.00000 -0.03880 -0.03862 3.00793 D6 0.64816 0.00073 0.00000 0.00010 0.00020 0.64836 D7 -1.88474 0.06995 0.00000 0.05620 0.05584 -1.82890 D8 -0.06078 -0.04469 0.00000 -0.06449 -0.06446 -0.12525 D9 -2.45918 0.00870 0.00000 -0.02560 -0.02564 -2.48482 D10 1.29111 0.07792 0.00000 0.03050 0.03000 1.32111 D11 -0.13164 0.04953 0.00000 -0.00870 -0.00894 -0.14058 D12 2.50554 -0.02214 0.00000 0.00150 0.00161 2.50715 D13 -1.09895 -0.07534 0.00000 -0.00069 -0.00040 -1.09936 D14 3.03707 0.06433 0.00000 0.00261 0.00240 3.03947 D15 -0.60893 -0.00733 0.00000 0.01281 0.01295 -0.59599 D16 2.06976 -0.06054 0.00000 0.01062 0.01093 2.08069 D17 1.16377 -0.00406 0.00000 -0.00836 -0.00842 1.15534 D18 -0.92322 -0.00145 0.00000 -0.01311 -0.01308 -0.93630 D19 -2.98980 0.01567 0.00000 -0.01135 -0.01156 -3.00136 D20 -0.97765 0.03088 0.00000 0.00417 0.00404 -0.97361 D21 -3.06464 0.03349 0.00000 -0.00058 -0.00062 -3.06526 D22 1.15196 0.05061 0.00000 0.00118 0.00090 1.15287 D23 -3.00283 0.01712 0.00000 0.00195 0.00159 -3.00124 D24 1.19337 0.01973 0.00000 -0.00280 -0.00307 1.19030 D25 -0.87321 0.03685 0.00000 -0.00105 -0.00155 -0.87476 D26 2.76197 -0.03191 0.00000 0.01008 0.00966 2.77163 D27 0.23150 -0.00382 0.00000 -0.01884 -0.01885 0.21266 D28 -2.38602 -0.01483 0.00000 -0.03000 -0.02992 -2.41594 D29 -1.50093 -0.03752 0.00000 -0.01110 -0.01145 -1.51238 D30 2.25179 -0.00943 0.00000 -0.04002 -0.03996 2.21183 D31 -0.36573 -0.02043 0.00000 -0.05119 -0.05103 -0.41676 D32 0.66158 -0.06792 0.00000 -0.00567 -0.00597 0.65562 D33 -1.86888 -0.03983 0.00000 -0.03459 -0.03447 -1.90336 D34 1.79678 -0.05083 0.00000 -0.04575 -0.04555 1.75124 D35 0.62036 0.03807 0.00000 0.04108 0.04050 0.66086 D36 3.01479 0.01928 0.00000 0.00247 0.00219 3.01698 D37 -0.65253 0.00639 0.00000 -0.04244 -0.04214 -0.69468 D38 2.73256 0.03299 0.00000 0.03644 0.03597 2.76853 D39 -1.15621 0.01420 0.00000 -0.00217 -0.00234 -1.15854 D40 1.45966 0.00132 0.00000 -0.04709 -0.04667 1.41299 D41 -1.47875 0.02907 0.00000 0.03829 0.03772 -1.44103 D42 0.91568 0.01029 0.00000 -0.00033 -0.00059 0.91509 D43 -2.75164 -0.00260 0.00000 -0.04524 -0.04492 -2.79657 D44 -3.12531 0.02769 0.00000 0.01912 0.01904 -3.10628 D45 0.03099 0.01866 0.00000 0.00616 0.00631 0.03731 D46 3.13468 -0.02386 0.00000 -0.00681 -0.00693 3.12775 D47 -0.02512 -0.02364 0.00000 -0.00474 -0.00491 -0.03002 D48 -2.27020 0.03285 0.00000 0.04154 0.04197 -2.22823 D49 1.79351 0.03323 0.00000 0.02971 0.02972 1.82323 D50 -0.02679 -0.00562 0.00000 -0.00511 -0.00509 -0.03188 D51 0.88685 0.02394 0.00000 0.02841 0.02867 0.91552 D52 -1.33262 0.02432 0.00000 0.01659 0.01642 -1.31620 D53 3.13027 -0.01453 0.00000 -0.01823 -0.01840 3.11187 D54 2.43915 -0.01278 0.00000 0.00262 0.00240 2.44156 D55 0.00970 0.02002 0.00000 0.00143 0.00154 0.01124 D56 -1.60097 -0.03219 0.00000 -0.01697 -0.01695 -1.61792 D57 -0.72148 -0.01317 0.00000 0.00439 0.00417 -0.71731 D58 3.13225 0.01963 0.00000 0.00320 0.00330 3.13555 D59 1.52158 -0.03258 0.00000 -0.01519 -0.01518 1.50640 D60 -2.99610 0.00526 0.00000 -0.00588 -0.00619 -3.00229 D61 -0.98087 0.02037 0.00000 0.02208 0.02184 -0.95904 D62 1.03930 0.03470 0.00000 0.03216 0.03198 1.07127 D63 1.07287 0.00006 0.00000 -0.04682 -0.04660 1.02628 D64 3.08810 0.01517 0.00000 -0.01886 -0.01857 3.06953 D65 -1.17492 0.02951 0.00000 -0.00878 -0.00843 -1.18335 D66 -1.01929 -0.03348 0.00000 -0.03017 -0.03028 -1.04958 D67 0.99593 -0.01837 0.00000 -0.00221 -0.00226 0.99367 D68 3.01610 -0.00404 0.00000 0.00786 0.00788 3.02398 D69 2.87202 0.00616 0.00000 0.03981 0.03892 2.91094 D70 -1.06509 -0.01318 0.00000 0.03933 0.03845 -1.02665 D71 0.74712 0.00472 0.00000 0.04635 0.04527 0.79239 D72 -1.30643 -0.02145 0.00000 -0.00400 -0.00270 -1.30913 D73 1.03964 -0.04079 0.00000 -0.00448 -0.00317 1.03647 D74 2.85185 -0.02289 0.00000 0.00254 0.00366 2.85551 D75 0.90021 0.02244 0.00000 0.01408 0.01416 0.91437 D76 -3.03690 0.00310 0.00000 0.01359 0.01369 -3.02321 D77 -1.22469 0.02100 0.00000 0.02062 0.02051 -1.20418 D78 0.00992 -0.00814 0.00000 0.00219 0.00213 0.01205 D79 -2.41812 -0.02757 0.00000 -0.00275 -0.00293 -2.42106 D80 1.78861 -0.00388 0.00000 0.01241 0.01219 1.80080 D81 2.41801 0.00529 0.00000 -0.01429 -0.01368 2.40433 D82 -0.01004 -0.01414 0.00000 -0.01923 -0.01873 -0.02878 D83 -2.08649 0.00955 0.00000 -0.00407 -0.00361 -2.09010 D84 -1.67623 -0.00925 0.00000 -0.02209 -0.02204 -1.69826 D85 2.17891 -0.02868 0.00000 -0.02703 -0.02709 2.15181 D86 0.10246 -0.00499 0.00000 -0.01187 -0.01197 0.09049 Item Value Threshold Converged? Maximum Force 0.208085 0.000450 NO RMS Force 0.040686 0.000300 NO Maximum Displacement 0.192948 0.001800 NO RMS Displacement 0.047659 0.001200 NO Predicted change in Energy=-9.079204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.395654 2.294096 -0.566585 2 1 0 -5.813403 3.245793 -0.860329 3 6 0 -4.454743 2.209398 0.525974 4 1 0 -4.031764 3.106035 0.954171 5 6 0 -4.718557 -0.324244 0.525169 6 1 0 -4.074799 -1.184860 0.691378 7 1 0 -5.555821 -0.427690 1.178406 8 6 0 -5.033532 -0.186547 -0.961336 9 1 0 -5.633569 -1.040214 -1.263583 10 1 0 -4.111767 -0.165620 -1.537270 11 8 0 -7.867115 -0.819337 1.583549 12 6 0 -6.766074 -0.258699 2.300090 13 6 0 -7.872328 -0.137045 0.337790 14 8 0 -6.454154 -0.660913 3.424159 15 8 0 -8.698209 -0.388723 -0.543591 16 6 0 -4.042849 0.975660 1.013518 17 1 0 -3.032359 1.061263 1.278262 18 6 0 -5.782813 1.135940 -1.282146 19 1 0 -5.905621 1.309932 -2.313241 20 6 0 -6.119210 0.827209 1.485870 21 1 0 -6.559140 1.619893 2.088866 22 6 0 -6.774649 0.898073 0.298866 23 1 0 -7.294269 1.794946 0.647520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080058 0.000000 3 C 1.444359 2.200433 0.000000 4 H 2.198213 2.546798 1.079918 0.000000 5 C 2.916521 3.982896 2.547340 3.524563 0.000000 6 H 3.928138 5.006119 3.419459 4.299150 1.087524 7 H 3.237092 4.209188 2.931258 3.854899 1.066973 8 C 2.537825 3.521273 2.878826 3.938757 1.525735 9 H 3.414679 4.308690 3.892572 4.967453 2.132954 10 H 2.939524 3.871893 3.164699 4.113078 2.155693 11 O 4.519365 5.168709 4.683586 5.524000 3.358378 12 C 4.075860 4.814280 3.818539 4.539756 2.710529 13 C 3.586398 4.137421 4.149831 5.064329 3.164874 14 O 5.077257 5.833502 4.542665 5.114559 3.395554 15 O 4.254987 4.651036 5.089322 6.019330 4.121169 16 C 2.462738 3.435064 1.389052 2.131231 1.544285 17 H 3.241682 4.132790 1.976696 2.298899 2.308689 18 C 1.415361 2.151824 2.487042 3.456669 2.555615 19 H 2.068684 2.422192 3.312888 4.172926 3.483709 20 C 2.624474 3.383447 2.366917 3.135790 2.051979 21 H 2.976519 3.449264 2.686751 3.143848 3.100413 22 C 2.144647 2.789178 2.674531 3.581611 2.402662 23 H 2.308233 2.563500 2.872186 3.529437 3.337698 6 7 8 9 10 6 H 0.000000 7 H 1.733185 0.000000 8 C 2.155751 2.215724 0.000000 9 H 2.504507 2.518837 1.086344 0.000000 10 H 2.450936 3.086887 1.087101 1.776429 0.000000 11 O 3.912957 2.378993 3.860836 3.625421 4.926408 12 C 3.269356 1.658748 3.693753 3.820091 4.666834 13 C 3.955271 2.481394 3.122330 2.896921 4.202200 14 O 3.661139 2.429980 4.634195 4.774113 5.508890 15 O 4.851278 3.583489 3.693947 3.214786 4.698151 16 C 2.184637 2.070184 2.496442 3.432101 2.795315 17 H 2.544835 2.931692 3.252311 4.200414 3.255394 18 C 3.492595 2.924172 1.553485 2.181344 2.133435 19 H 4.313193 3.915775 2.197189 2.588239 2.448939 20 C 2.976450 1.409508 2.862729 3.358959 3.762302 21 H 3.998945 2.455236 3.859332 4.378557 4.725099 22 C 3.432472 2.004190 2.407488 2.738661 3.404964 23 H 4.387044 2.871263 3.409643 3.801101 4.329601 11 12 13 14 15 11 O 0.000000 12 C 1.428299 0.000000 13 C 1.420375 2.255931 0.000000 14 O 2.325812 1.233937 3.436762 0.000000 15 O 2.323977 3.440432 1.233796 4.566499 0.000000 16 C 4.262858 3.254975 4.044704 3.782057 5.094948 17 H 5.196607 4.089873 5.074026 4.390837 6.125640 18 C 4.047176 3.967901 2.934409 5.082193 3.371882 19 H 4.854505 4.948112 3.604115 6.091214 3.716939 20 C 2.403296 1.503524 2.306794 2.466507 3.499777 21 H 2.813537 1.901722 2.806700 2.645015 3.942079 22 C 2.406946 2.311514 1.509266 3.507223 2.462856 23 H 2.835274 2.688389 2.040263 3.800889 2.856257 16 17 18 19 20 16 C 0.000000 17 H 1.048098 0.000000 18 C 2.885002 3.758493 0.000000 19 H 3.827399 4.606123 1.052859 0.000000 20 C 2.134579 3.102665 2.805422 3.835608 0.000000 21 H 2.811250 3.661603 3.492938 4.461134 1.088802 22 C 2.824797 3.871768 1.881467 2.783512 1.357793 23 H 3.372968 4.370355 2.538188 3.306008 1.737846 21 22 23 21 H 0.000000 22 C 1.942053 0.000000 23 H 1.627432 1.093593 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 -2.051394 0.612327 -0.965832 2 1 0 -2.365930 1.104188 -1.874493 3 6 0 -2.180111 -0.819037 -0.821601 4 1 0 -2.739053 -1.393530 -1.545316 5 6 0 -0.710694 -0.717644 1.256733 6 1 0 -0.665779 -1.225876 2.217146 7 1 0 0.254668 -0.803774 0.810541 8 6 0 -1.247222 0.698882 1.439655 9 1 0 -0.522557 1.266476 2.016579 10 1 0 -2.196087 0.672524 1.969512 11 8 0 2.318869 0.123556 0.076551 12 6 0 1.572403 -1.070779 -0.160916 13 6 0 1.395459 1.178186 -0.152654 14 8 0 2.075015 -2.187762 -0.011479 15 8 0 1.709253 2.364057 -0.020376 16 6 0 -1.628335 -1.474385 0.271800 17 1 0 -2.280828 -2.250124 0.538242 18 6 0 -1.520958 1.402356 0.081897 19 1 0 -2.002127 2.333624 0.180538 20 6 0 0.174147 -0.728211 -0.594635 21 1 0 0.375553 -0.975397 -1.635704 22 6 0 0.058520 0.624588 -0.581611 23 1 0 0.146162 0.635387 -1.671633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2641078 0.8821790 0.6515128 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.3086791510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 -0.003887 0.004597 0.023588 Ang= -2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.276133756382 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0058 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 0.091898852 0.031996990 0.038088303 2 1 -0.001337196 0.013155927 -0.002985592 3 6 -0.042937031 0.020617690 -0.080558728 4 1 0.001107089 0.013179410 0.004265726 5 6 0.116235139 0.000163069 -0.063462464 6 1 0.017467517 -0.017591637 0.000943875 7 1 0.017485777 -0.084220580 -0.005278285 8 6 -0.004801425 0.030063578 0.005788311 9 1 -0.014194384 -0.015743524 -0.008936529 10 1 0.021301156 -0.002532805 -0.012215298 11 8 0.011290726 0.018075697 -0.007633642 12 6 -0.000906390 -0.038019611 0.052053234 13 6 -0.015999965 -0.022104301 -0.039684213 14 8 -0.024743573 0.000188181 -0.027234705 15 8 0.014588347 -0.004088099 0.035059084 16 6 -0.057514736 -0.018671795 -0.034879009 17 1 0.032503332 -0.018060436 0.040345716 18 6 0.020837270 -0.047948254 0.099980222 19 1 -0.035771609 -0.003795759 -0.032543158 20 6 -0.012188040 0.050163815 0.171309309 21 1 0.032170542 0.039715453 0.033946212 22 6 -0.130069689 0.012239696 -0.118396326 23 1 -0.036421710 0.043217297 -0.047972043 ------------------------------------------------------------------- Cartesian Forces: Max 0.171309309 RMS 0.047067400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163896983 RMS 0.031744918 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.17838 -0.06410 -0.03581 -0.01444 -0.00690 Eigenvalues --- 0.00032 0.00586 0.00742 0.00896 0.01074 Eigenvalues --- 0.01137 0.01565 0.01689 0.02062 0.02531 Eigenvalues --- 0.02765 0.03349 0.03629 0.03840 0.04284 Eigenvalues --- 0.04393 0.05385 0.05579 0.05877 0.06304 Eigenvalues --- 0.06971 0.07212 0.08351 0.09028 0.10147 Eigenvalues --- 0.10581 0.11213 0.11387 0.14636 0.16216 Eigenvalues --- 0.16613 0.17120 0.20684 0.22689 0.25206 Eigenvalues --- 0.27438 0.29695 0.31498 0.32646 0.34256 Eigenvalues --- 0.36861 0.37756 0.40098 0.40314 0.40592 Eigenvalues --- 0.40709 0.41778 0.42854 0.45427 0.47453 Eigenvalues --- 0.48052 0.48870 0.62354 0.65838 0.79710 Eigenvalues --- 0.99736 1.00285 1.19875 Eigenvectors required to have negative eigenvalues: R20 R22 R2 A10 D35 1 0.59566 0.38514 0.29735 0.16155 -0.15287 R5 D8 R3 D31 D11 1 -0.15122 0.14950 -0.14702 -0.14048 -0.12890 RFO step: Lambda0=5.612742629D-03 Lambda=-1.99427890D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.05115132 RMS(Int)= 0.00098282 Iteration 2 RMS(Cart)= 0.00113985 RMS(Int)= 0.00036984 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00036984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04101 0.01292 0.00000 0.00711 0.00711 2.04812 R2 2.72944 -0.05488 0.00000 -0.02280 -0.02246 2.70698 R3 2.67464 0.04634 0.00000 0.03441 0.03479 2.70944 R4 2.04075 0.01307 0.00000 0.00783 0.00783 2.04858 R5 2.62493 0.04698 0.00000 0.00010 0.00008 2.62501 R6 2.05512 0.02441 0.00000 0.01575 0.01575 2.07088 R7 2.01629 -0.00879 0.00000 0.02530 0.02530 2.04159 R8 2.88322 -0.01771 0.00000 0.00291 0.00320 2.88642 R9 2.91828 0.01857 0.00000 -0.04885 -0.04889 2.86938 R10 2.05289 0.02270 0.00000 0.01149 0.01149 2.06438 R11 2.05432 0.02448 0.00000 0.01267 0.01267 2.06700 R12 2.93566 0.03079 0.00000 0.00973 0.01018 2.94584 R13 2.69909 0.00271 0.00000 -0.00734 -0.00720 2.69189 R14 2.68412 0.00505 0.00000 -0.01399 -0.01382 2.67030 R15 2.33180 -0.03113 0.00000 -0.00826 -0.00826 2.32354 R16 2.84125 0.03376 0.00000 0.00775 0.00768 2.84892 R17 2.33154 -0.03398 0.00000 -0.00848 -0.00848 2.32305 R18 2.85210 0.00747 0.00000 -0.00039 -0.00042 2.85168 R19 1.98062 0.04005 0.00000 0.02414 0.02414 2.00476 R20 4.03377 0.09472 0.00000 0.18726 0.18693 4.22070 R21 1.98962 0.03542 0.00000 0.01713 0.01713 2.00674 R22 3.55546 0.01958 0.00000 -0.16180 -0.16201 3.39345 R23 2.05754 0.03472 0.00000 0.01086 0.01086 2.06840 R24 2.56586 0.16390 0.00000 0.04368 0.04278 2.60864 R25 2.06659 0.03745 0.00000 0.01976 0.01976 2.08635 A1 2.10524 0.00231 0.00000 0.00077 0.00045 2.10569 A2 2.06886 0.00882 0.00000 -0.00130 -0.00163 2.06724 A3 2.10905 -0.01115 0.00000 0.00067 0.00115 2.11020 A4 2.10180 -0.00604 0.00000 -0.00020 -0.00030 2.10150 A5 2.10686 0.00362 0.00000 -0.00847 -0.00837 2.09848 A6 2.07388 0.00205 0.00000 0.00812 0.00800 2.08188 A7 1.86943 -0.02142 0.00000 -0.02712 -0.02711 1.84232 A8 1.92040 0.02747 0.00000 0.00940 0.00949 1.92989 A9 1.93776 0.00856 0.00000 -0.00219 -0.00232 1.93544 A10 2.03001 -0.02736 0.00000 0.01194 0.01191 2.04192 A11 1.80427 0.03055 0.00000 0.01398 0.01418 1.81845 A12 1.89912 -0.01708 0.00000 -0.00637 -0.00652 1.89261 A13 1.89039 -0.01978 0.00000 0.00286 0.00279 1.89318 A14 1.92076 0.01192 0.00000 -0.00176 -0.00212 1.91864 A15 1.95800 0.01563 0.00000 -0.00136 -0.00062 1.95738 A16 1.91353 0.00229 0.00000 0.00041 0.00052 1.91406 A17 1.92315 0.01400 0.00000 0.00001 -0.00041 1.92274 A18 1.85790 -0.02365 0.00000 -0.00022 -0.00025 1.85765 A19 1.82790 0.05092 0.00000 0.01636 0.01636 1.84426 A20 2.12225 -0.01429 0.00000 -0.02098 -0.02090 2.10135 A21 1.92141 -0.01609 0.00000 -0.00198 -0.00223 1.91918 A22 2.23952 0.03040 0.00000 0.02298 0.02307 2.26259 A23 2.13059 -0.01815 0.00000 -0.01456 -0.01447 2.11612 A24 1.92773 -0.00369 0.00000 -0.00132 -0.00148 1.92624 A25 2.22473 0.02185 0.00000 0.01583 0.01590 2.24064 A26 2.10237 0.02804 0.00000 0.02731 0.02696 2.12933 A27 1.87759 0.03531 0.00000 0.01164 0.01158 1.88918 A28 1.42124 -0.04453 0.00000 -0.02171 -0.02127 1.39997 A29 2.17789 -0.07898 0.00000 -0.03166 -0.03137 2.14652 A30 1.14375 0.11191 0.00000 0.00333 0.00408 1.14783 A31 2.66292 -0.02966 0.00000 0.02992 0.02967 2.69259 A32 2.04909 -0.00068 0.00000 -0.01638 -0.01836 2.03073 A33 1.97338 0.02109 0.00000 -0.00770 -0.00699 1.96639 A34 1.39267 -0.02084 0.00000 0.04683 0.04780 1.44047 A35 1.98142 -0.04173 0.00000 -0.00618 -0.00624 1.97519 A36 1.54390 0.09640 0.00000 0.04811 0.04928 1.59317 A37 2.46921 -0.04750 0.00000 -0.06041 -0.06100 2.40821 A38 2.20008 0.03417 0.00000 0.02519 0.02547 2.22555 A39 1.62289 -0.00255 0.00000 0.01429 0.01431 1.63720 A40 1.87909 -0.01490 0.00000 -0.01060 -0.01024 1.86885 A41 2.05437 -0.01416 0.00000 -0.02862 -0.02849 2.02589 A42 1.84676 -0.03051 0.00000 -0.02231 -0.02288 1.82388 A43 1.82463 0.03401 0.00000 0.02819 0.02818 1.85280 A44 2.08493 0.04693 0.00000 0.00621 0.00668 2.09161 A45 1.86789 -0.01684 0.00000 -0.00255 -0.00256 1.86533 A46 1.78102 -0.00762 0.00000 0.00081 0.00064 1.78166 A47 2.07915 -0.03664 0.00000 -0.00249 -0.00297 2.07617 A48 1.99841 -0.03127 0.00000 -0.02214 -0.02216 1.97625 A49 1.56425 0.04562 0.00000 0.02350 0.02367 1.58792 D1 -0.17887 0.00449 0.00000 0.00827 0.00839 -0.17048 D2 3.00179 0.01547 0.00000 0.02474 0.02498 3.02677 D3 2.95413 0.00142 0.00000 0.02809 0.02828 2.98241 D4 -0.14839 0.01240 0.00000 0.04455 0.04486 -0.10353 D5 3.00793 -0.04237 0.00000 -0.03570 -0.03547 2.97246 D6 0.64836 0.00031 0.00000 0.00157 0.00184 0.65020 D7 -1.82890 0.05759 0.00000 0.04933 0.04921 -1.77968 D8 -0.12525 -0.03934 0.00000 -0.05512 -0.05494 -0.18019 D9 -2.48482 0.00334 0.00000 -0.01785 -0.01763 -2.50245 D10 1.32111 0.06063 0.00000 0.02991 0.02975 1.35085 D11 -0.14058 0.03790 0.00000 -0.01571 -0.01606 -0.15663 D12 2.50715 -0.01468 0.00000 -0.01309 -0.01302 2.49414 D13 -1.09936 -0.05466 0.00000 0.01414 0.01414 -1.08521 D14 3.03947 0.04890 0.00000 0.00067 0.00052 3.03999 D15 -0.59599 -0.00369 0.00000 0.00329 0.00356 -0.59243 D16 2.08069 -0.04367 0.00000 0.03052 0.03072 2.11141 D17 1.15534 -0.00295 0.00000 -0.00463 -0.00471 1.15063 D18 -0.93630 -0.00070 0.00000 -0.00585 -0.00580 -0.94210 D19 -3.00136 0.01113 0.00000 -0.00354 -0.00370 -3.00507 D20 -0.97361 0.02365 0.00000 0.01521 0.01512 -0.95849 D21 -3.06526 0.02589 0.00000 0.01400 0.01403 -3.05123 D22 1.15287 0.03773 0.00000 0.01630 0.01613 1.16900 D23 -3.00124 0.01393 0.00000 -0.00552 -0.00584 -3.00707 D24 1.19030 0.01617 0.00000 -0.00673 -0.00692 1.18338 D25 -0.87476 0.02801 0.00000 -0.00442 -0.00483 -0.87958 D26 2.77163 -0.02651 0.00000 0.00438 0.00407 2.77570 D27 0.21266 -0.00567 0.00000 -0.01575 -0.01559 0.19707 D28 -2.41594 -0.01225 0.00000 -0.04565 -0.04566 -2.46159 D29 -1.51238 -0.03132 0.00000 -0.02053 -0.02083 -1.53321 D30 2.21183 -0.01048 0.00000 -0.04065 -0.04049 2.17134 D31 -0.41676 -0.01706 0.00000 -0.07055 -0.07056 -0.48732 D32 0.65562 -0.05488 0.00000 -0.00176 -0.00199 0.65362 D33 -1.90336 -0.03404 0.00000 -0.02188 -0.02165 -1.92501 D34 1.75124 -0.04061 0.00000 -0.05178 -0.05172 1.69952 D35 0.66086 0.03277 0.00000 0.03438 0.03398 0.69484 D36 3.01698 0.01695 0.00000 -0.00374 -0.00387 3.01311 D37 -0.69468 0.00460 0.00000 -0.04691 -0.04690 -0.74157 D38 2.76853 0.02781 0.00000 0.03710 0.03684 2.80536 D39 -1.15854 0.01199 0.00000 -0.00102 -0.00102 -1.15956 D40 1.41299 -0.00035 0.00000 -0.04419 -0.04404 1.36894 D41 -1.44103 0.02433 0.00000 0.03747 0.03710 -1.40393 D42 0.91509 0.00851 0.00000 -0.00065 -0.00076 0.91433 D43 -2.79657 -0.00383 0.00000 -0.04382 -0.04378 -2.84035 D44 -3.10628 0.02229 0.00000 0.01586 0.01571 -3.09056 D45 0.03731 0.01550 0.00000 0.00272 0.00280 0.04010 D46 3.12775 -0.01997 0.00000 -0.00529 -0.00551 3.12224 D47 -0.03002 -0.01894 0.00000 -0.00811 -0.00831 -0.03833 D48 -2.22823 0.02726 0.00000 0.02785 0.02843 -2.19980 D49 1.82323 0.02779 0.00000 0.03793 0.03781 1.86105 D50 -0.03188 -0.00517 0.00000 0.00465 0.00463 -0.02725 D51 0.91552 0.01997 0.00000 0.01364 0.01404 0.92956 D52 -1.31620 0.02050 0.00000 0.02372 0.02342 -1.29278 D53 3.11187 -0.01246 0.00000 -0.00955 -0.00977 3.10210 D54 2.44156 -0.01152 0.00000 0.01082 0.01065 2.45220 D55 0.01124 0.01517 0.00000 0.01094 0.01105 0.02229 D56 -1.61792 -0.02737 0.00000 -0.01391 -0.01392 -1.63183 D57 -0.71731 -0.01090 0.00000 0.00744 0.00722 -0.71009 D58 3.13555 0.01578 0.00000 0.00756 0.00762 -3.14001 D59 1.50640 -0.02675 0.00000 -0.01729 -0.01734 1.48906 D60 -3.00229 0.00152 0.00000 0.00551 0.00514 -2.99715 D61 -0.95904 0.01500 0.00000 0.02105 0.02064 -0.93840 D62 1.07127 0.02781 0.00000 0.02411 0.02405 1.09532 D63 1.02628 -0.00148 0.00000 -0.04176 -0.04175 0.98453 D64 3.06953 0.01201 0.00000 -0.02622 -0.02625 3.04328 D65 -1.18335 0.02482 0.00000 -0.02316 -0.02283 -1.20618 D66 -1.04958 -0.02676 0.00000 0.00630 0.00629 -1.04328 D67 0.99367 -0.01327 0.00000 0.02184 0.02179 1.01547 D68 3.02398 -0.00046 0.00000 0.02490 0.02520 3.04919 D69 2.91094 0.00776 0.00000 0.02154 0.02062 2.93156 D70 -1.02665 -0.00828 0.00000 0.02201 0.02104 -1.00561 D71 0.79239 0.00694 0.00000 0.03571 0.03457 0.82696 D72 -1.30913 -0.01137 0.00000 -0.01171 -0.01068 -1.31981 D73 1.03647 -0.02741 0.00000 -0.01124 -0.01026 1.02621 D74 2.85551 -0.01219 0.00000 0.00246 0.00327 2.85878 D75 0.91437 0.01771 0.00000 -0.00407 -0.00381 0.91056 D76 -3.02321 0.00168 0.00000 -0.00359 -0.00339 -3.02661 D77 -1.20418 0.01689 0.00000 0.01011 0.01014 -1.19404 D78 0.01205 -0.00558 0.00000 -0.00898 -0.00902 0.00303 D79 -2.42106 -0.01926 0.00000 -0.01305 -0.01328 -2.43434 D80 1.80080 -0.00035 0.00000 -0.00095 -0.00112 1.79969 D81 2.40433 0.00380 0.00000 -0.00162 -0.00120 2.40313 D82 -0.02878 -0.00987 0.00000 -0.00570 -0.00546 -0.03423 D83 -2.09010 0.00903 0.00000 0.00641 0.00671 -2.08339 D84 -1.69826 -0.01040 0.00000 -0.03144 -0.03149 -1.72975 D85 2.15181 -0.02408 0.00000 -0.03552 -0.03575 2.11607 D86 0.09049 -0.00517 0.00000 -0.02341 -0.02359 0.06690 Item Value Threshold Converged? Maximum Force 0.163897 0.000450 NO RMS Force 0.031745 0.000300 NO Maximum Displacement 0.215418 0.001800 NO RMS Displacement 0.051246 0.001200 NO Predicted change in Energy=-6.671817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387554 2.297984 -0.530356 2 1 0 -5.810870 3.253566 -0.817291 3 6 0 -4.419830 2.214628 0.522519 4 1 0 -3.982010 3.115157 0.937911 5 6 0 -4.642250 -0.319360 0.534170 6 1 0 -3.967022 -1.170106 0.679802 7 1 0 -5.445948 -0.462892 1.241737 8 6 0 -5.029498 -0.187192 -0.937432 9 1 0 -5.623469 -1.059804 -1.218739 10 1 0 -4.129350 -0.139310 -1.556995 11 8 0 -7.920633 -0.797187 1.553520 12 6 0 -6.833983 -0.250133 2.294526 13 6 0 -7.901505 -0.136875 0.304374 14 8 0 -6.568148 -0.677600 3.416325 15 8 0 -8.717091 -0.410157 -0.573880 16 6 0 -3.984379 0.975898 0.975854 17 1 0 -2.951034 1.050303 1.204139 18 6 0 -5.829201 1.120844 -1.219553 19 1 0 -5.999313 1.291733 -2.253737 20 6 0 -6.152903 0.827397 1.489620 21 1 0 -6.559924 1.640960 2.098301 22 6 0 -6.801813 0.896042 0.273149 23 1 0 -7.334671 1.810448 0.587547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083820 0.000000 3 C 1.432475 2.193052 0.000000 4 H 2.190692 2.538626 1.084062 0.000000 5 C 2.922188 3.994737 2.543757 3.520630 0.000000 6 H 3.938279 5.020950 3.418508 4.293056 1.095860 7 H 3.281183 4.264367 2.956231 3.877868 1.080363 8 C 2.543622 3.530409 2.876089 3.939499 1.527430 9 H 3.435734 4.336063 3.899055 4.977532 2.140966 10 H 2.928731 3.858274 3.154328 4.103392 2.160661 11 O 4.509891 5.145915 4.731766 5.585531 3.466293 12 C 4.070015 4.796465 3.878555 4.615120 2.812000 13 C 3.597953 4.138113 4.207043 5.132204 3.272438 14 O 5.081751 5.826752 4.621078 5.216862 3.484859 15 O 4.292055 4.682759 5.153448 6.093795 4.223783 16 C 2.446524 3.426253 1.389093 2.139597 1.518412 17 H 3.240650 4.137537 1.994398 2.323234 2.277070 18 C 1.433772 2.170404 2.493492 3.470454 2.560973 19 H 2.087303 2.438786 3.324771 4.192971 3.494233 20 C 2.613177 3.365282 2.421412 3.201719 2.123679 21 H 2.952282 3.415005 2.718857 3.188323 3.157030 22 C 2.147369 2.780099 2.733989 3.649338 2.491796 23 H 2.297535 2.525496 2.943448 3.614603 3.433376 6 7 8 9 10 6 H 0.000000 7 H 1.732959 0.000000 8 C 2.170351 2.235670 0.000000 9 H 2.521992 2.538063 1.092423 0.000000 10 H 2.468229 3.109829 1.093808 1.787209 0.000000 11 O 4.066139 2.516550 3.864661 3.609897 4.947922 12 C 3.416599 1.755071 3.702119 3.803150 4.707605 13 C 4.085177 2.648527 3.129384 2.891561 4.206407 14 O 3.807489 2.456474 4.643614 4.745769 5.565196 15 O 4.971156 3.741606 3.712173 3.226202 4.699706 16 C 2.166399 2.068090 2.470975 3.412761 2.771287 17 H 2.497474 2.918179 3.230748 4.179091 3.229159 18 C 3.510514 2.951787 1.558870 2.190331 2.142743 19 H 4.335494 3.950096 2.204635 2.596575 2.455625 20 C 3.069837 1.492004 2.860422 3.343208 3.783009 21 H 4.078893 2.529987 3.860054 4.378793 4.736902 22 C 3.531342 2.150170 2.404164 2.727555 3.400506 23 H 4.498142 3.027097 3.410272 3.798583 4.321424 11 12 13 14 15 11 O 0.000000 12 C 1.424488 0.000000 13 C 1.413062 2.261224 0.000000 14 O 2.305115 1.229564 3.428478 0.000000 15 O 2.304336 3.435033 1.229306 4.539957 0.000000 16 C 4.355643 3.370800 4.127109 3.919926 5.169273 17 H 5.313398 4.237614 5.169732 4.578530 6.208196 18 C 3.967728 3.903578 2.863329 5.027107 3.331781 19 H 4.748712 4.874498 3.493306 6.029216 3.620037 20 C 2.401713 1.507586 2.322119 2.479846 3.516337 21 H 2.844798 1.920897 2.859844 2.667016 4.000125 22 C 2.399610 2.323944 1.509044 3.522854 2.468177 23 H 2.841868 2.722217 2.047817 3.844467 2.862006 16 17 18 19 20 16 C 0.000000 17 H 1.060874 0.000000 18 C 2.871270 3.763390 0.000000 19 H 3.819682 4.615973 1.061922 0.000000 20 C 2.233496 3.222290 2.744178 3.775172 0.000000 21 H 2.887148 3.764637 3.436951 4.401872 1.094552 22 C 2.904842 3.964724 1.795737 2.680622 1.380434 23 H 3.474437 4.491580 2.451041 3.182003 1.782331 21 22 23 21 H 0.000000 22 C 1.986100 0.000000 23 H 1.706264 1.104049 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 -2.006272 0.686816 -0.989748 2 1 0 -2.277508 1.199028 -1.905573 3 6 0 -2.253935 -0.715760 -0.836691 4 1 0 -2.854445 -1.249527 -1.564477 5 6 0 -0.830596 -0.742925 1.271405 6 1 0 -0.862334 -1.257563 2.238385 7 1 0 0.150729 -0.945447 0.867461 8 6 0 -1.225512 0.723934 1.430800 9 1 0 -0.463292 1.224144 2.032628 10 1 0 -2.195633 0.796665 1.930790 11 8 0 2.327731 0.037179 0.074912 12 6 0 1.546659 -1.126298 -0.180845 13 6 0 1.458004 1.132531 -0.126388 14 8 0 2.031102 -2.246345 -0.030385 15 8 0 1.839975 2.289037 0.040307 16 6 0 -1.781756 -1.391500 0.281344 17 1 0 -2.506670 -2.112533 0.564299 18 6 0 -1.382555 1.442988 0.056619 19 1 0 -1.776060 2.425627 0.141787 20 6 0 0.156689 -0.729219 -0.608779 21 1 0 0.322824 -1.000580 -1.656064 22 6 0 0.100047 0.649602 -0.573539 23 1 0 0.187285 0.700208 -1.672972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661945 0.8622251 0.6435632 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6253142478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.005501 0.004303 0.022852 Ang= -2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.210575303098 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0045 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 0.083062759 0.027994614 0.025408516 2 1 -0.000637713 0.010313879 -0.003238000 3 6 -0.041614821 0.014153007 -0.067897414 4 1 0.000646545 0.010260532 0.003904736 5 6 0.085990988 -0.003142799 -0.053179282 6 1 0.014710235 -0.013574649 -0.002359822 7 1 0.014496708 -0.062582696 -0.001867983 8 6 -0.003326092 0.026044045 0.003366351 9 1 -0.011307304 -0.012231720 -0.006964428 10 1 0.016289977 -0.002292976 -0.010326311 11 8 0.008350500 0.013036383 -0.006504867 12 6 0.005031673 -0.028527337 0.030808863 13 6 -0.007591261 -0.019925841 -0.029910382 14 8 -0.019485523 0.000254129 -0.019761848 15 8 0.008838363 -0.003631863 0.026117575 16 6 -0.041183660 -0.006603816 -0.026323071 17 1 0.025558335 -0.015576437 0.036145372 18 6 0.016217018 -0.042809126 0.106759873 19 1 -0.033198168 -0.004446810 -0.023709488 20 6 -0.025078539 0.034780224 0.141274595 21 1 0.032098732 0.032915322 0.024814023 22 6 -0.098139052 0.012688589 -0.104209159 23 1 -0.029729703 0.032905345 -0.042347850 ------------------------------------------------------------------- Cartesian Forces: Max 0.141274595 RMS 0.039008692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126713200 RMS 0.024627020 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.17155 -0.04628 -0.02810 -0.01299 -0.00577 Eigenvalues --- 0.00169 0.00618 0.00735 0.00906 0.01094 Eigenvalues --- 0.01134 0.01571 0.01703 0.02058 0.02593 Eigenvalues --- 0.02783 0.03364 0.03638 0.03854 0.04310 Eigenvalues --- 0.04348 0.05376 0.05599 0.05858 0.06390 Eigenvalues --- 0.06974 0.07199 0.08379 0.09079 0.10098 Eigenvalues --- 0.10565 0.11202 0.11381 0.14622 0.16162 Eigenvalues --- 0.16717 0.17032 0.20552 0.22680 0.25076 Eigenvalues --- 0.27210 0.29817 0.31466 0.32599 0.34263 Eigenvalues --- 0.36899 0.37731 0.40098 0.40279 0.40589 Eigenvalues --- 0.40708 0.41788 0.42849 0.45423 0.47449 Eigenvalues --- 0.47968 0.48861 0.62310 0.65809 0.79619 Eigenvalues --- 0.99753 1.00182 1.19023 Eigenvectors required to have negative eigenvalues: R20 R22 R2 D8 D35 1 0.53154 0.48784 0.29323 0.17261 -0.16560 R3 A10 R5 R24 D11 1 -0.16122 0.14669 -0.14641 -0.12532 -0.11962 RFO step: Lambda0=9.483897223D-03 Lambda=-1.53959562D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.03401412 RMS(Int)= 0.00121781 Iteration 2 RMS(Cart)= 0.00165412 RMS(Int)= 0.00034887 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00034887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04812 0.01020 0.00000 0.00801 0.00801 2.05614 R2 2.70698 -0.04886 0.00000 -0.01232 -0.01277 2.69422 R3 2.70944 0.03759 0.00000 0.00373 0.00349 2.71293 R4 2.04858 0.01028 0.00000 0.00761 0.00761 2.05619 R5 2.62501 0.03631 0.00000 -0.01575 -0.01598 2.60903 R6 2.07088 0.01929 0.00000 0.01311 0.01311 2.08399 R7 2.04159 -0.00369 0.00000 0.01321 0.01321 2.05480 R8 2.88642 -0.01605 0.00000 -0.00604 -0.00625 2.88017 R9 2.86938 0.01469 0.00000 -0.05350 -0.05377 2.81561 R10 2.06438 0.01771 0.00000 0.01039 0.01039 2.07477 R11 2.06700 0.01915 0.00000 0.01148 0.01148 2.07848 R12 2.94584 0.02182 0.00000 0.00225 0.00250 2.94834 R13 2.69189 0.00372 0.00000 0.00588 0.00561 2.69750 R14 2.67030 0.00304 0.00000 -0.00914 -0.00950 2.66080 R15 2.32354 -0.02233 0.00000 -0.00793 -0.00793 2.31561 R16 2.84892 0.02035 0.00000 -0.03184 -0.03165 2.81728 R17 2.32305 -0.02372 0.00000 -0.00737 -0.00737 2.31568 R18 2.85168 0.00545 0.00000 0.00170 0.00174 2.85342 R19 2.00476 0.03158 0.00000 0.02163 0.02163 2.02639 R20 4.22070 0.07557 0.00000 0.21046 0.21039 4.43108 R21 2.00674 0.02769 0.00000 0.01723 0.01723 2.02397 R22 3.39345 0.00028 0.00000 -0.00616 -0.00566 3.38779 R23 2.06840 0.02633 0.00000 0.00644 0.00644 2.07484 R24 2.60864 0.12671 0.00000 0.02924 0.03028 2.63893 R25 2.08635 0.02954 0.00000 0.01377 0.01377 2.10012 A1 2.10569 0.00214 0.00000 -0.00509 -0.00513 2.10056 A2 2.06724 0.00623 0.00000 0.00064 0.00059 2.06783 A3 2.11020 -0.00838 0.00000 0.00436 0.00439 2.11460 A4 2.10150 -0.00464 0.00000 -0.00607 -0.00609 2.09541 A5 2.09848 0.00330 0.00000 -0.00758 -0.00762 2.09086 A6 2.08188 0.00095 0.00000 0.01274 0.01265 2.09453 A7 1.84232 -0.01597 0.00000 0.02166 0.02027 1.86259 A8 1.92989 0.02093 0.00000 0.01246 0.01242 1.94231 A9 1.93544 0.00769 0.00000 -0.01208 -0.01233 1.92311 A10 2.04192 -0.02015 0.00000 -0.10429 -0.10442 1.93750 A11 1.81845 0.02291 0.00000 0.07309 0.07400 1.89245 A12 1.89261 -0.01434 0.00000 0.01250 0.01246 1.90506 A13 1.89318 -0.01525 0.00000 0.00140 0.00144 1.89461 A14 1.91864 0.00936 0.00000 0.01414 0.01392 1.93256 A15 1.95738 0.01217 0.00000 -0.01907 -0.01883 1.93855 A16 1.91406 0.00155 0.00000 -0.00136 -0.00137 1.91268 A17 1.92274 0.00974 0.00000 0.00686 0.00658 1.92932 A18 1.85765 -0.01728 0.00000 -0.00169 -0.00149 1.85615 A19 1.84426 0.03908 0.00000 0.01413 0.01399 1.85825 A20 2.10135 -0.01316 0.00000 -0.02534 -0.02557 2.07579 A21 1.91918 -0.01116 0.00000 -0.00558 -0.00514 1.91404 A22 2.26259 0.02427 0.00000 0.03087 0.03064 2.29323 A23 2.11612 -0.01428 0.00000 -0.01278 -0.01292 2.10320 A24 1.92624 -0.00448 0.00000 -0.00935 -0.00916 1.91708 A25 2.24064 0.01879 0.00000 0.02238 0.02225 2.26289 A26 2.12933 0.02186 0.00000 0.00585 0.00574 2.13508 A27 1.88918 0.02802 0.00000 0.02256 0.02208 1.91126 A28 1.39997 -0.03347 0.00000 -0.02082 -0.02092 1.37905 A29 2.14652 -0.06024 0.00000 -0.00778 -0.00809 2.13843 A30 1.14783 0.08225 0.00000 0.00897 0.00894 1.15678 A31 2.69259 -0.02152 0.00000 -0.02289 -0.02260 2.67000 A32 2.03073 -0.00226 0.00000 -0.00867 -0.00927 2.02146 A33 1.96639 0.01487 0.00000 0.00692 0.00707 1.97346 A34 1.44047 -0.01064 0.00000 0.02165 0.02188 1.46236 A35 1.97519 -0.03130 0.00000 -0.00814 -0.00786 1.96733 A36 1.59317 0.07617 0.00000 0.05329 0.05385 1.64702 A37 2.40821 -0.04083 0.00000 -0.06314 -0.06333 2.34488 A38 2.22555 0.02547 0.00000 -0.02320 -0.02372 2.20183 A39 1.63720 0.00182 0.00000 0.05264 0.05231 1.68951 A40 1.86885 -0.01199 0.00000 0.00555 0.00474 1.87359 A41 2.02589 -0.01383 0.00000 -0.02642 -0.02588 2.00001 A42 1.82388 -0.02327 0.00000 -0.02720 -0.02746 1.79642 A43 1.85280 0.02746 0.00000 0.03516 0.03451 1.88731 A44 2.09161 0.03517 0.00000 -0.00707 -0.00812 2.08349 A45 1.86533 -0.01205 0.00000 -0.00562 -0.00560 1.85972 A46 1.78166 -0.00460 0.00000 0.02215 0.02230 1.80396 A47 2.07617 -0.02910 0.00000 -0.01419 -0.01390 2.06227 A48 1.97625 -0.02407 0.00000 -0.01353 -0.01321 1.96304 A49 1.58792 0.03609 0.00000 0.03338 0.03315 1.62107 D1 -0.17048 0.00492 0.00000 0.00475 0.00501 -0.16547 D2 3.02677 0.01322 0.00000 0.02352 0.02354 3.05031 D3 2.98241 0.00481 0.00000 0.01502 0.01551 2.99792 D4 -0.10353 0.01311 0.00000 0.03380 0.03404 -0.06949 D5 2.97246 -0.03388 0.00000 -0.02595 -0.02586 2.94660 D6 0.65020 0.00020 0.00000 -0.01200 -0.01191 0.63829 D7 -1.77968 0.04691 0.00000 0.04622 0.04633 -1.73336 D8 -0.18019 -0.03379 0.00000 -0.03604 -0.03620 -0.21639 D9 -2.50245 0.00029 0.00000 -0.02209 -0.02225 -2.52470 D10 1.35085 0.04700 0.00000 0.03613 0.03598 1.38683 D11 -0.15663 0.02820 0.00000 -0.02300 -0.02304 -0.17967 D12 2.49414 -0.00962 0.00000 0.01455 0.01503 2.50917 D13 -1.08521 -0.03852 0.00000 -0.01230 -0.01190 -1.09711 D14 3.03999 0.03658 0.00000 -0.00385 -0.00392 3.03607 D15 -0.59243 -0.00124 0.00000 0.03370 0.03415 -0.55828 D16 2.11141 -0.03013 0.00000 0.00685 0.00722 2.11863 D17 1.15063 -0.00190 0.00000 -0.01192 -0.01174 1.13889 D18 -0.94210 -0.00004 0.00000 -0.01951 -0.01933 -0.96143 D19 -3.00507 0.00775 0.00000 -0.01467 -0.01458 -3.01965 D20 -0.95849 0.01741 0.00000 0.02608 0.02552 -0.93297 D21 -3.05123 0.01926 0.00000 0.01849 0.01793 -3.03329 D22 1.16900 0.02705 0.00000 0.02333 0.02268 1.19167 D23 -3.00707 0.01139 0.00000 -0.01099 -0.01095 -3.01802 D24 1.18338 0.01325 0.00000 -0.01857 -0.01854 1.16484 D25 -0.87958 0.02104 0.00000 -0.01373 -0.01379 -0.89338 D26 2.77570 -0.02177 0.00000 0.03615 0.03584 2.81154 D27 0.19707 -0.00762 0.00000 -0.01607 -0.01615 0.18092 D28 -2.46159 -0.00950 0.00000 0.00915 0.00865 -2.45294 D29 -1.53321 -0.02489 0.00000 0.09414 0.09418 -1.43903 D30 2.17134 -0.01073 0.00000 0.04192 0.04219 2.21353 D31 -0.48732 -0.01262 0.00000 0.06714 0.06699 -0.42033 D32 0.65362 -0.04317 0.00000 0.02010 0.02008 0.67370 D33 -1.92501 -0.02902 0.00000 -0.03212 -0.03191 -1.95691 D34 1.69952 -0.03090 0.00000 -0.00690 -0.00710 1.69241 D35 0.69484 0.02788 0.00000 0.01649 0.01625 0.71110 D36 3.01311 0.01468 0.00000 0.00930 0.00915 3.02225 D37 -0.74157 0.00181 0.00000 -0.03455 -0.03440 -0.77597 D38 2.80536 0.02342 0.00000 0.01022 0.00999 2.81535 D39 -1.15956 0.01023 0.00000 0.00303 0.00288 -1.15668 D40 1.36894 -0.00264 0.00000 -0.04083 -0.04067 1.32828 D41 -1.40393 0.02048 0.00000 0.01130 0.01103 -1.39291 D42 0.91433 0.00728 0.00000 0.00411 0.00392 0.91825 D43 -2.84035 -0.00559 0.00000 -0.03975 -0.03963 -2.87998 D44 -3.09056 0.01749 0.00000 0.02685 0.02690 -3.06367 D45 0.04010 0.01271 0.00000 0.02236 0.02259 0.06269 D46 3.12224 -0.01688 0.00000 -0.02583 -0.02549 3.09676 D47 -0.03833 -0.01509 0.00000 -0.01251 -0.01243 -0.05076 D48 -2.19980 0.02197 0.00000 0.03249 0.03232 -2.16747 D49 1.86105 0.02283 0.00000 0.03223 0.03257 1.89361 D50 -0.02725 -0.00486 0.00000 -0.02417 -0.02428 -0.05153 D51 0.92956 0.01628 0.00000 0.02697 0.02679 0.95635 D52 -1.29278 0.01714 0.00000 0.02670 0.02703 -1.26575 D53 3.10210 -0.01055 0.00000 -0.02970 -0.02981 3.07229 D54 2.45220 -0.01084 0.00000 -0.04039 -0.04016 2.41205 D55 0.02229 0.01123 0.00000 -0.00260 -0.00272 0.01956 D56 -1.63183 -0.02309 0.00000 -0.04417 -0.04419 -1.67603 D57 -0.71009 -0.00938 0.00000 -0.02639 -0.02609 -0.73618 D58 -3.14001 0.01270 0.00000 0.01140 0.01135 -3.12866 D59 1.48906 -0.02162 0.00000 -0.03018 -0.03013 1.45893 D60 -2.99715 -0.00151 0.00000 -0.02571 -0.02509 -3.02224 D61 -0.93840 0.01024 0.00000 0.00562 0.00564 -0.93277 D62 1.09532 0.02104 0.00000 0.01656 0.01649 1.11181 D63 0.98453 -0.00238 0.00000 -0.04323 -0.04265 0.94188 D64 3.04328 0.00937 0.00000 -0.01189 -0.01193 3.03135 D65 -1.20618 0.02016 0.00000 -0.00096 -0.00107 -1.20725 D66 -1.04328 -0.02098 0.00000 -0.03174 -0.03123 -1.07451 D67 1.01547 -0.00922 0.00000 -0.00040 -0.00050 1.01496 D68 3.04919 0.00157 0.00000 0.01053 0.01035 3.05954 D69 2.93156 0.00860 0.00000 0.04434 0.04344 2.97500 D70 -1.00561 -0.00481 0.00000 0.00590 0.00536 -1.00025 D71 0.82696 0.00784 0.00000 0.03115 0.03063 0.85759 D72 -1.31981 -0.00355 0.00000 0.02752 0.02812 -1.29168 D73 1.02621 -0.01696 0.00000 -0.01093 -0.00996 1.01625 D74 2.85878 -0.00431 0.00000 0.01433 0.01532 2.87409 D75 0.91056 0.01404 0.00000 0.03301 0.03266 0.94323 D76 -3.02661 0.00062 0.00000 -0.00544 -0.00542 -3.03202 D77 -1.19404 0.01327 0.00000 0.01982 0.01986 -1.17418 D78 0.00303 -0.00358 0.00000 0.01565 0.01595 0.01898 D79 -2.43434 -0.01265 0.00000 0.04965 0.05012 -2.38422 D80 1.79969 0.00193 0.00000 0.04891 0.04929 1.84898 D81 2.40313 0.00297 0.00000 -0.02985 -0.02970 2.37343 D82 -0.03423 -0.00611 0.00000 0.00415 0.00446 -0.02977 D83 -2.08339 0.00847 0.00000 0.00340 0.00364 -2.07976 D84 -1.72975 -0.01130 0.00000 -0.05683 -0.05711 -1.78686 D85 2.11607 -0.02038 0.00000 -0.02283 -0.02295 2.09312 D86 0.06690 -0.00580 0.00000 -0.02358 -0.02377 0.04313 Item Value Threshold Converged? Maximum Force 0.126713 0.000450 NO RMS Force 0.024627 0.000300 NO Maximum Displacement 0.131998 0.001800 NO RMS Displacement 0.034848 0.001200 NO Predicted change in Energy=-5.125939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.366733 2.287853 -0.514110 2 1 0 -5.789751 3.248989 -0.798978 3 6 0 -4.389009 2.209233 0.520562 4 1 0 -3.948085 3.118508 0.923974 5 6 0 -4.591536 -0.297819 0.531278 6 1 0 -3.905511 -1.146443 0.690572 7 1 0 -5.453525 -0.467918 1.171887 8 6 0 -5.009604 -0.191150 -0.930498 9 1 0 -5.599584 -1.079727 -1.190848 10 1 0 -4.127235 -0.129828 -1.584260 11 8 0 -7.941615 -0.793629 1.544878 12 6 0 -6.859514 -0.246656 2.298208 13 6 0 -7.932495 -0.137604 0.299042 14 8 0 -6.606025 -0.718756 3.400199 15 8 0 -8.735387 -0.447788 -0.573178 16 6 0 -3.939413 0.975593 0.947366 17 1 0 -2.895838 1.037751 1.186023 18 6 0 -5.835438 1.107987 -1.184356 19 1 0 -6.043462 1.269672 -2.222484 20 6 0 -6.209344 0.846888 1.521005 21 1 0 -6.572463 1.678951 2.138526 22 6 0 -6.849094 0.914025 0.281525 23 1 0 -7.391737 1.846211 0.549179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088061 0.000000 3 C 1.425718 2.187317 0.000000 4 H 2.184178 2.525336 1.088088 0.000000 5 C 2.894731 3.973053 2.515242 3.498504 0.000000 6 H 3.921839 5.008887 3.394590 4.271546 1.102800 7 H 3.231778 4.220515 2.953736 3.897468 1.087354 8 C 2.538971 3.529940 2.872725 3.939508 1.524122 9 H 3.442788 4.350575 3.900214 4.982479 2.143189 10 H 2.920062 3.846691 3.157532 4.107922 2.172395 11 O 4.512757 5.144602 4.763130 5.624822 3.535002 12 C 4.069552 4.791292 3.910857 4.657173 2.875479 13 C 3.623147 4.155239 4.255938 5.183467 3.352851 14 O 5.088945 5.834586 4.666968 5.284026 3.530731 15 O 4.339937 4.732221 5.210281 6.154526 4.291132 16 C 2.427999 3.412008 1.380640 2.143060 1.489958 17 H 3.249388 4.147834 2.011160 2.346368 2.255622 18 C 1.435618 2.175889 2.492318 3.471218 2.543027 19 H 2.100761 2.451210 3.338306 4.208205 3.485444 20 C 2.632122 3.365779 2.484047 3.260368 2.215224 21 H 2.976747 3.421488 2.768841 3.230297 3.227219 22 C 2.172057 2.782400 2.790470 3.699776 2.574396 23 H 2.329436 2.520252 3.024728 3.690250 3.526799 6 7 8 9 10 6 H 0.000000 7 H 1.757387 0.000000 8 C 2.181622 2.166492 0.000000 9 H 2.532603 2.445027 1.097920 0.000000 10 H 2.501506 3.077287 1.099882 1.795799 0.000000 11 O 4.140586 2.536888 3.884218 3.612638 4.978115 12 C 3.481414 1.815037 3.721530 3.801965 4.748953 13 C 4.169850 2.648822 3.171423 2.924010 4.245808 14 O 3.849386 2.521220 4.645628 4.713908 5.597863 15 O 5.041120 3.717025 3.751666 3.257932 4.728472 16 C 2.137787 2.103965 2.456211 3.398892 2.768821 17 H 2.456749 2.967996 3.233862 4.176538 3.248700 18 C 3.510332 2.860282 1.560192 2.200400 2.147106 19 H 4.346762 3.858626 2.207281 2.604030 2.457205 20 C 3.157632 1.556233 2.920063 3.381981 3.864172 21 H 4.146331 2.606810 3.919019 4.431876 4.807282 22 C 3.616287 2.156415 2.464576 2.775644 3.461113 23 H 4.596710 3.082145 3.466242 3.847157 4.371872 11 12 13 14 15 11 O 0.000000 12 C 1.427455 0.000000 13 C 1.408033 2.271529 0.000000 14 O 2.287275 1.225366 3.422636 0.000000 15 O 2.288196 3.435726 1.225405 4.516119 0.000000 16 C 4.416423 3.441751 4.195740 3.999754 5.228713 17 H 5.379832 4.312468 5.247485 4.664052 6.277097 18 C 3.937111 3.874537 2.854753 4.994892 3.347189 19 H 4.696084 4.837544 3.450646 5.990399 3.593930 20 C 2.385923 1.490839 2.330593 2.477896 3.527419 21 H 2.888018 1.953422 2.921174 2.709603 4.068734 22 C 2.388670 2.326864 1.509962 3.528624 2.478538 23 H 2.874463 2.778930 2.071355 3.914679 2.885743 16 17 18 19 20 16 C 0.000000 17 H 1.072319 0.000000 18 C 2.855990 3.776887 0.000000 19 H 3.815947 4.645346 1.071039 0.000000 20 C 2.344827 3.335860 2.743530 3.770938 0.000000 21 H 2.974311 3.851749 3.451196 4.412001 1.097960 22 C 2.985529 4.057297 1.792743 2.654352 1.396459 23 H 3.582606 4.612188 2.443806 3.135659 1.827879 21 22 23 21 H 0.000000 22 C 2.027335 0.000000 23 H 1.795886 1.111337 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 -1.988072 0.728184 -0.989538 2 1 0 -2.238316 1.251469 -1.910096 3 6 0 -2.298233 -0.655344 -0.840128 4 1 0 -2.921235 -1.156960 -1.577817 5 6 0 -0.921126 -0.744326 1.262751 6 1 0 -0.980238 -1.279286 2.225296 7 1 0 0.087861 -0.890918 0.884869 8 6 0 -1.230587 0.738215 1.433784 9 1 0 -0.444518 1.190004 2.052986 10 1 0 -2.207960 0.878494 1.918350 11 8 0 2.331253 -0.019642 0.082452 12 6 0 1.524374 -1.165194 -0.190101 13 6 0 1.509145 1.105229 -0.120917 14 8 0 1.995533 -2.280575 -0.001805 15 8 0 1.936484 2.234231 0.089688 16 6 0 -1.879966 -1.334420 0.286847 17 1 0 -2.627193 -2.048480 0.572572 18 6 0 -1.318742 1.455961 0.051297 19 1 0 -1.649351 2.471434 0.132754 20 6 0 0.178171 -0.730286 -0.660415 21 1 0 0.303875 -1.029653 -1.709269 22 6 0 0.149113 0.664852 -0.607093 23 1 0 0.226446 0.764562 -1.711244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2681003 0.8432166 0.6361195 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0362967406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.002514 0.004120 0.014171 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.161977124698 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0034 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 0.065631342 0.023757917 0.015346308 2 1 -0.000054320 0.007979302 -0.003046048 3 6 -0.035418837 0.012700928 -0.053529506 4 1 0.000494700 0.007819096 0.003090204 5 6 0.062172491 -0.015384237 -0.045614803 6 1 0.010321156 -0.010935903 -0.002537729 7 1 0.016286171 -0.049906303 0.000089152 8 6 -0.005416625 0.027830631 -0.001456445 9 1 -0.008943001 -0.009028007 -0.005558672 10 1 0.012030322 -0.002243248 -0.008444724 11 8 0.005438440 0.008452363 -0.006066774 12 6 0.003136711 -0.024906152 0.020831633 13 6 0.001226740 -0.018045847 -0.020787583 14 8 -0.014971413 -0.001089456 -0.011147708 15 8 0.004091189 -0.002478757 0.018024426 16 6 -0.025295359 0.004627805 -0.016461474 17 1 0.018265281 -0.014098240 0.031826896 18 6 0.015891465 -0.036956641 0.094437400 19 1 -0.030240430 -0.004435673 -0.016318540 20 6 -0.027726454 0.030919573 0.111297544 21 1 0.031202178 0.026033775 0.017157775 22 6 -0.076316031 0.015395417 -0.081394185 23 1 -0.021805714 0.023991658 -0.039737148 ------------------------------------------------------------------- Cartesian Forces: Max 0.111297544 RMS 0.031432132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099633252 RMS 0.019677709 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.16699 -0.03403 -0.01727 -0.00644 -0.00024 Eigenvalues --- 0.00563 0.00616 0.00897 0.01009 0.01113 Eigenvalues --- 0.01278 0.01567 0.01714 0.02075 0.02663 Eigenvalues --- 0.03059 0.03517 0.03681 0.03929 0.04303 Eigenvalues --- 0.04323 0.05368 0.05744 0.05861 0.06348 Eigenvalues --- 0.06981 0.07190 0.08404 0.08934 0.10070 Eigenvalues --- 0.10546 0.11201 0.11374 0.14611 0.16136 Eigenvalues --- 0.16701 0.16937 0.20440 0.22687 0.24919 Eigenvalues --- 0.27069 0.30171 0.31578 0.32720 0.34242 Eigenvalues --- 0.36889 0.37731 0.40098 0.40295 0.40586 Eigenvalues --- 0.40708 0.41781 0.42841 0.45418 0.47454 Eigenvalues --- 0.47890 0.48856 0.62267 0.65794 0.79506 Eigenvalues --- 0.99749 1.00080 1.19150 Eigenvectors required to have negative eigenvalues: R22 R20 R2 A10 D8 1 0.49541 0.49339 0.29107 0.18493 0.18244 D35 R3 A11 R5 D31 1 -0.16779 -0.16079 -0.13968 -0.13967 -0.13429 RFO step: Lambda0=8.270828805D-03 Lambda=-1.21695163D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.05486802 RMS(Int)= 0.00180821 Iteration 2 RMS(Cart)= 0.00192216 RMS(Int)= 0.00035676 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00035674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05614 0.00787 0.00000 0.00448 0.00448 2.06062 R2 2.69422 -0.03741 0.00000 -0.00126 -0.00081 2.69341 R3 2.71293 0.02987 0.00000 0.02211 0.02261 2.73554 R4 2.05619 0.00788 0.00000 0.00683 0.00683 2.06302 R5 2.60903 0.03112 0.00000 -0.00702 -0.00707 2.60196 R6 2.08399 0.01447 0.00000 0.01195 0.01195 2.09594 R7 2.05480 -0.00505 0.00000 0.00626 0.00626 2.06106 R8 2.88017 -0.01170 0.00000 -0.00106 -0.00062 2.87956 R9 2.81561 0.01877 0.00000 -0.00442 -0.00436 2.81125 R10 2.07477 0.01343 0.00000 0.00989 0.00989 2.08466 R11 2.07848 0.01455 0.00000 0.01110 0.01110 2.08958 R12 2.94834 0.01440 0.00000 -0.00760 -0.00711 2.94123 R13 2.69750 0.00396 0.00000 -0.00543 -0.00535 2.69215 R14 2.66080 0.00240 0.00000 -0.01127 -0.01112 2.64968 R15 2.31561 -0.01270 0.00000 -0.00188 -0.00188 2.31372 R16 2.81728 0.02037 0.00000 0.01132 0.01123 2.82850 R17 2.31568 -0.01488 0.00000 -0.00225 -0.00225 2.31343 R18 2.85342 0.00382 0.00000 -0.00287 -0.00285 2.85056 R19 2.02639 0.02404 0.00000 0.01933 0.01933 2.04572 R20 4.43108 0.06125 0.00000 0.19275 0.19217 4.62325 R21 2.02397 0.02102 0.00000 0.01504 0.01504 2.03901 R22 3.38779 -0.00513 0.00000 -0.14437 -0.14444 3.24336 R23 2.07484 0.01906 0.00000 0.00465 0.00465 2.07950 R24 2.63893 0.09963 0.00000 0.03126 0.03020 2.66913 R25 2.10012 0.02120 0.00000 0.01552 0.01552 2.11565 A1 2.10056 0.00195 0.00000 0.00101 0.00072 2.10128 A2 2.06783 0.00477 0.00000 0.00860 0.00828 2.07611 A3 2.11460 -0.00674 0.00000 -0.00973 -0.00913 2.10547 A4 2.09541 -0.00315 0.00000 -0.00866 -0.00873 2.08668 A5 2.09086 0.00214 0.00000 0.00461 0.00463 2.09549 A6 2.09453 0.00060 0.00000 0.00291 0.00281 2.09734 A7 1.86259 -0.01413 0.00000 -0.02849 -0.02951 1.83308 A8 1.94231 0.01762 0.00000 -0.00112 -0.00121 1.94111 A9 1.92311 0.00710 0.00000 0.01318 0.01295 1.93607 A10 1.93750 -0.01511 0.00000 0.08479 0.08475 2.02226 A11 1.89245 0.01770 0.00000 -0.05773 -0.05711 1.83534 A12 1.90506 -0.01281 0.00000 -0.01198 -0.01193 1.89314 A13 1.89461 -0.01342 0.00000 0.00475 0.00478 1.89939 A14 1.93256 0.00884 0.00000 -0.01565 -0.01608 1.91648 A15 1.93855 0.01034 0.00000 0.01801 0.01872 1.95728 A16 1.91268 0.00124 0.00000 -0.00075 -0.00066 1.91202 A17 1.92932 0.00756 0.00000 -0.00904 -0.00956 1.91976 A18 1.85615 -0.01420 0.00000 0.00220 0.00230 1.85845 A19 1.85825 0.02963 0.00000 0.01114 0.01106 1.86931 A20 2.07579 -0.01115 0.00000 -0.01816 -0.01805 2.05774 A21 1.91404 -0.00869 0.00000 -0.00080 -0.00111 1.91293 A22 2.29323 0.01977 0.00000 0.01872 0.01882 2.31205 A23 2.10320 -0.01187 0.00000 -0.01261 -0.01255 2.09065 A24 1.91708 -0.00170 0.00000 0.00026 0.00013 1.91721 A25 2.26289 0.01358 0.00000 0.01232 0.01238 2.27526 A26 2.13508 0.01713 0.00000 0.01613 0.01570 2.15078 A27 1.91126 0.02271 0.00000 0.01157 0.01167 1.92293 A28 1.37905 -0.02807 0.00000 -0.02315 -0.02277 1.35628 A29 2.13843 -0.04680 0.00000 -0.02209 -0.02194 2.11649 A30 1.15678 0.06457 0.00000 0.00244 0.00301 1.15979 A31 2.67000 -0.01636 0.00000 0.02798 0.02771 2.69771 A32 2.02146 -0.00069 0.00000 -0.00760 -0.00902 2.01244 A33 1.97346 0.01145 0.00000 0.00109 0.00181 1.97526 A34 1.46236 -0.00859 0.00000 0.04448 0.04502 1.50737 A35 1.96733 -0.02514 0.00000 -0.01655 -0.01664 1.95068 A36 1.64702 0.06229 0.00000 0.03929 0.03970 1.68672 A37 2.34488 -0.03356 0.00000 -0.05069 -0.05128 2.29361 A38 2.20183 0.01955 0.00000 0.02739 0.02765 2.22948 A39 1.68951 0.00353 0.00000 0.02363 0.02365 1.71316 A40 1.87359 -0.01065 0.00000 -0.01063 -0.01017 1.86342 A41 2.00001 -0.01265 0.00000 -0.04064 -0.04043 1.95958 A42 1.79642 -0.01783 0.00000 -0.02191 -0.02255 1.77387 A43 1.88731 0.02196 0.00000 0.02758 0.02731 1.91463 A44 2.08349 0.02540 0.00000 -0.00132 -0.00100 2.08250 A45 1.85972 -0.00924 0.00000 0.00003 -0.00011 1.85961 A46 1.80396 -0.00167 0.00000 0.00373 0.00350 1.80745 A47 2.06227 -0.02167 0.00000 -0.00152 -0.00174 2.06053 A48 1.96304 -0.02018 0.00000 -0.02236 -0.02242 1.94061 A49 1.62107 0.02932 0.00000 0.02796 0.02811 1.64917 D1 -0.16547 0.00442 0.00000 0.01151 0.01174 -0.15373 D2 3.05031 0.01066 0.00000 0.02895 0.02944 3.07975 D3 2.99792 0.00540 0.00000 0.01758 0.01770 3.01562 D4 -0.06949 0.01165 0.00000 0.03502 0.03540 -0.03408 D5 2.94660 -0.02730 0.00000 -0.02700 -0.02689 2.91972 D6 0.63829 -0.00068 0.00000 0.00448 0.00494 0.64323 D7 -1.73336 0.03807 0.00000 0.03888 0.03902 -1.69434 D8 -0.21639 -0.02830 0.00000 -0.03305 -0.03285 -0.24924 D9 -2.52470 -0.00168 0.00000 -0.00157 -0.00103 -2.52573 D10 1.38683 0.03707 0.00000 0.03284 0.03305 1.41989 D11 -0.17967 0.02176 0.00000 -0.01083 -0.01110 -0.19078 D12 2.50917 -0.00593 0.00000 -0.00505 -0.00529 2.50388 D13 -1.09711 -0.02896 0.00000 0.01943 0.01913 -1.07798 D14 3.03607 0.02817 0.00000 0.00710 0.00720 3.04327 D15 -0.55828 0.00048 0.00000 0.01287 0.01302 -0.54526 D16 2.11863 -0.02255 0.00000 0.03736 0.03744 2.15607 D17 1.13889 -0.00170 0.00000 0.00266 0.00269 1.14159 D18 -0.96143 -0.00011 0.00000 0.01011 0.01026 -0.95117 D19 -3.01965 0.00539 0.00000 0.00595 0.00599 -3.01366 D20 -0.93297 0.01446 0.00000 -0.01635 -0.01677 -0.94974 D21 -3.03329 0.01604 0.00000 -0.00889 -0.00920 -3.04250 D22 1.19167 0.02154 0.00000 -0.01306 -0.01347 1.17820 D23 -3.01802 0.01005 0.00000 0.01040 0.01012 -3.00790 D24 1.16484 0.01164 0.00000 0.01785 0.01769 1.18253 D25 -0.89338 0.01714 0.00000 0.01369 0.01342 -0.87996 D26 2.81154 -0.01739 0.00000 -0.01948 -0.02003 2.79151 D27 0.18092 -0.00672 0.00000 -0.03633 -0.03647 0.14445 D28 -2.45294 -0.00927 0.00000 -0.06612 -0.06612 -2.51906 D29 -1.43903 -0.02022 0.00000 -0.07967 -0.07991 -1.51894 D30 2.21353 -0.00955 0.00000 -0.09652 -0.09635 2.11719 D31 -0.42033 -0.01210 0.00000 -0.12631 -0.12600 -0.54633 D32 0.67370 -0.03552 0.00000 -0.01872 -0.01896 0.65475 D33 -1.95691 -0.02485 0.00000 -0.03557 -0.03540 -1.99232 D34 1.69241 -0.02740 0.00000 -0.06537 -0.06506 1.62736 D35 0.71110 0.02393 0.00000 0.01495 0.01467 0.72577 D36 3.02225 0.01432 0.00000 -0.00827 -0.00821 3.01404 D37 -0.77597 0.00366 0.00000 -0.05305 -0.05353 -0.82950 D38 2.81535 0.01894 0.00000 0.02683 0.02668 2.84203 D39 -1.15668 0.00932 0.00000 0.00362 0.00381 -1.15288 D40 1.32828 -0.00133 0.00000 -0.04116 -0.04151 1.28676 D41 -1.39291 0.01615 0.00000 0.02233 0.02209 -1.37082 D42 0.91825 0.00653 0.00000 -0.00088 -0.00079 0.91745 D43 -2.87998 -0.00412 0.00000 -0.04566 -0.04611 -2.92609 D44 -3.06367 0.01426 0.00000 0.01409 0.01390 -3.04977 D45 0.06269 0.01012 0.00000 0.00037 0.00038 0.06308 D46 3.09676 -0.01327 0.00000 -0.00627 -0.00646 3.09029 D47 -0.05076 -0.01204 0.00000 -0.01144 -0.01161 -0.06237 D48 -2.16747 0.01851 0.00000 0.03351 0.03418 -2.13329 D49 1.89361 0.01916 0.00000 0.04824 0.04800 1.94161 D50 -0.05153 -0.00318 0.00000 0.01215 0.01209 -0.03944 D51 0.95635 0.01327 0.00000 0.01702 0.01751 0.97386 D52 -1.26575 0.01392 0.00000 0.03175 0.03133 -1.23442 D53 3.07229 -0.00842 0.00000 -0.00434 -0.00458 3.06771 D54 2.41205 -0.00874 0.00000 0.01496 0.01491 2.42695 D55 0.01956 0.00899 0.00000 0.01865 0.01876 0.03833 D56 -1.67603 -0.01955 0.00000 -0.01276 -0.01276 -1.68879 D57 -0.73618 -0.00749 0.00000 0.00906 0.00892 -0.72726 D58 -3.12866 0.01024 0.00000 0.01275 0.01278 -3.11588 D59 1.45893 -0.01830 0.00000 -0.01867 -0.01874 1.44019 D60 -3.02224 -0.00223 0.00000 -0.00208 -0.00239 -3.02463 D61 -0.93277 0.00778 0.00000 0.01577 0.01520 -0.91756 D62 1.11181 0.01674 0.00000 0.01514 0.01522 1.12703 D63 0.94188 -0.00264 0.00000 -0.03919 -0.03905 0.90283 D64 3.03135 0.00736 0.00000 -0.02134 -0.02145 3.00990 D65 -1.20725 0.01633 0.00000 -0.02197 -0.02144 -1.22869 D66 -1.07451 -0.01693 0.00000 -0.00695 -0.00698 -1.08149 D67 1.01496 -0.00692 0.00000 0.01091 0.01062 1.02558 D68 3.05954 0.00204 0.00000 0.01028 0.01063 3.07018 D69 2.97500 0.00726 0.00000 0.01231 0.01152 2.98652 D70 -1.00025 -0.00398 0.00000 0.00884 0.00795 -0.99230 D71 0.85759 0.00700 0.00000 0.02847 0.02748 0.88507 D72 -1.29168 0.00105 0.00000 0.00280 0.00344 -1.28824 D73 1.01625 -0.01019 0.00000 -0.00066 -0.00014 1.01612 D74 2.87409 0.00078 0.00000 0.01897 0.01939 2.89349 D75 0.94323 0.01185 0.00000 -0.01696 -0.01654 0.92669 D76 -3.03202 0.00061 0.00000 -0.02043 -0.02011 -3.05214 D77 -1.17418 0.01159 0.00000 -0.00079 -0.00058 -1.17476 D78 0.01898 -0.00318 0.00000 -0.01793 -0.01794 0.00104 D79 -2.38422 -0.00940 0.00000 -0.01439 -0.01451 -2.39873 D80 1.84898 0.00327 0.00000 -0.00503 -0.00512 1.84386 D81 2.37343 0.00207 0.00000 -0.00580 -0.00541 2.36802 D82 -0.02977 -0.00416 0.00000 -0.00225 -0.00198 -0.03175 D83 -2.07976 0.00851 0.00000 0.00710 0.00741 -2.07235 D84 -1.78686 -0.01155 0.00000 -0.05118 -0.05137 -1.83823 D85 2.09312 -0.01777 0.00000 -0.04763 -0.04794 2.04518 D86 0.04313 -0.00510 0.00000 -0.03828 -0.03855 0.00458 Item Value Threshold Converged? Maximum Force 0.099633 0.000450 NO RMS Force 0.019678 0.000300 NO Maximum Displacement 0.313819 0.001800 NO RMS Displacement 0.055033 0.001200 NO Predicted change in Energy=-4.389936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.367821 2.294029 -0.483454 2 1 0 -5.789560 3.260369 -0.761601 3 6 0 -4.356830 2.209682 0.517663 4 1 0 -3.902771 3.124672 0.902940 5 6 0 -4.522513 -0.305540 0.531013 6 1 0 -3.812261 -1.150523 0.639164 7 1 0 -5.287459 -0.480367 1.288540 8 6 0 -5.022547 -0.185579 -0.903395 9 1 0 -5.618816 -1.080729 -1.148581 10 1 0 -4.162859 -0.112769 -1.595014 11 8 0 -7.994412 -0.779377 1.509368 12 6 0 -6.933976 -0.240232 2.293174 13 6 0 -7.950108 -0.141797 0.261350 14 8 0 -6.729003 -0.732102 3.395502 15 8 0 -8.734130 -0.472641 -0.618736 16 6 0 -3.880990 0.980412 0.915559 17 1 0 -2.819781 1.039522 1.121120 18 6 0 -5.875137 1.098071 -1.122056 19 1 0 -6.119555 1.243568 -2.162888 20 6 0 -6.245930 0.846411 1.527568 21 1 0 -6.565969 1.699176 2.145061 22 6 0 -6.871623 0.912858 0.263019 23 1 0 -7.428349 1.857232 0.490197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090433 0.000000 3 C 1.425290 2.189333 0.000000 4 H 2.181382 2.519739 1.091703 0.000000 5 C 2.915724 3.998996 2.520708 3.505534 0.000000 6 H 3.942712 5.032676 3.406214 4.284281 1.109122 7 H 3.292976 4.295148 2.949014 3.881025 1.090667 8 C 2.538507 3.533125 2.863539 3.933765 1.523795 9 H 3.448823 4.361655 3.898176 4.983868 2.150311 10 H 2.912074 3.836508 3.145601 4.097370 2.164833 11 O 4.507343 5.132078 4.811441 5.687784 3.638102 12 C 4.072466 4.784929 3.974443 4.737461 2.987412 13 C 3.627145 4.158020 4.301953 5.240458 3.442084 14 O 5.104565 5.839853 4.750080 5.392139 3.640858 15 O 4.359449 4.756707 5.258043 6.212744 4.368932 16 C 2.427651 3.413753 1.376898 2.144408 1.487649 17 H 3.262046 4.158892 2.023845 2.359728 2.248714 18 C 1.447583 2.193806 2.495919 3.478210 2.555848 19 H 2.118743 2.477900 3.350511 4.225161 3.493907 20 C 2.628856 3.357940 2.539118 3.327316 2.300062 21 H 2.949321 3.389516 2.790938 3.266118 3.286297 22 C 2.173999 2.780560 2.840912 3.757087 2.659818 23 H 2.320466 2.494278 3.091797 3.769146 3.622587 6 7 8 9 10 6 H 0.000000 7 H 1.745568 0.000000 8 C 2.185269 2.227478 0.000000 9 H 2.542548 2.531757 1.103153 0.000000 10 H 2.488254 3.116847 1.105758 1.804455 0.000000 11 O 4.287820 2.732356 3.873759 3.577564 4.976179 12 C 3.648217 1.943700 3.724862 3.779121 4.776331 13 C 4.275752 2.873926 3.151058 2.881739 4.217841 14 O 4.034831 2.565289 4.657381 4.690709 5.645699 15 O 5.125099 3.939201 3.733535 3.218025 4.688192 16 C 2.149884 2.061831 2.443620 3.395440 2.752721 17 H 2.452263 2.903020 3.232910 4.181100 3.241761 18 C 3.523285 2.940715 1.556432 2.193985 2.149819 19 H 4.348192 3.946732 2.198229 2.584939 2.447609 20 C 3.271049 1.654129 2.910542 3.356921 3.874240 21 H 4.239271 2.668074 3.902247 4.412827 4.800650 22 C 3.709276 2.345708 2.446665 2.745274 3.441162 23 H 4.705835 3.268812 3.450081 3.819897 4.346543 11 12 13 14 15 11 O 0.000000 12 C 1.424624 0.000000 13 C 1.402149 2.273878 0.000000 14 O 2.271783 1.224368 3.415036 0.000000 15 O 2.273785 3.431295 1.224214 4.494659 0.000000 16 C 4.513281 3.564900 4.271424 4.146565 5.293240 17 H 5.498721 4.465207 5.334320 4.857312 6.347696 18 C 3.865298 3.817851 2.785065 4.948429 3.300652 19 H 4.592696 4.766700 3.338725 5.930463 3.487947 20 C 2.387616 1.496780 2.341812 2.492838 3.540855 21 H 2.930492 1.979563 2.975464 2.738849 4.129925 22 C 2.382793 2.335601 1.508453 3.541000 2.483149 23 H 2.882853 2.809712 2.078634 3.954052 2.891903 16 17 18 19 20 16 C 0.000000 17 H 1.082549 0.000000 18 C 2.853479 3.790839 0.000000 19 H 3.815398 4.659919 1.079000 0.000000 20 C 2.446519 3.455574 2.687253 3.713916 0.000000 21 H 3.039310 3.939228 3.393026 4.354915 1.100422 22 C 3.061741 4.143646 1.716310 2.561249 1.412442 23 H 3.678791 4.722881 2.363927 3.021322 1.869762 21 22 23 21 H 0.000000 22 C 2.062475 0.000000 23 H 1.872767 1.119552 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 -1.952778 0.767548 -1.016519 2 1 0 -2.176343 1.294357 -1.944708 3 6 0 -2.353498 -0.589183 -0.842858 4 1 0 -3.009397 -1.055627 -1.580449 5 6 0 -1.022222 -0.751956 1.291429 6 1 0 -1.149477 -1.250175 2.274147 7 1 0 -0.049086 -1.085578 0.929136 8 6 0 -1.206282 0.756050 1.409719 9 1 0 -0.394585 1.165851 2.034345 10 1 0 -2.182554 0.978692 1.878787 11 8 0 2.339029 -0.063843 0.081355 12 6 0 1.522973 -1.194986 -0.208684 13 6 0 1.542399 1.076086 -0.097428 14 8 0 1.997535 -2.307573 -0.018903 15 8 0 2.003128 2.184095 0.144944 16 6 0 -2.004402 -1.270399 0.301662 17 1 0 -2.805694 -1.934318 0.600084 18 6 0 -1.214002 1.456926 0.020045 19 1 0 -1.470014 2.502027 0.100437 20 6 0 0.175579 -0.736558 -0.672068 21 1 0 0.253671 -1.058101 -1.721563 22 6 0 0.179834 0.674273 -0.604769 23 1 0 0.260334 0.814632 -1.712566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2721712 0.8236984 0.6282917 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4662037344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.002577 0.003449 0.013675 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120113286463 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0025 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 0.062050379 0.018895977 0.011856399 2 1 0.000234435 0.005818551 -0.003004279 3 6 -0.036090325 0.012292482 -0.047371540 4 1 -0.000042388 0.005797361 0.002770803 5 6 0.048275839 -0.006978955 -0.032871935 6 1 0.008988116 -0.007043523 -0.005270092 7 1 0.004866099 -0.035051879 0.002551860 8 6 -0.003975465 0.020038522 -0.000972909 9 1 -0.006725875 -0.006789712 -0.003934090 10 1 0.008528095 -0.002491750 -0.006918712 11 8 0.003266841 0.004725614 -0.005670455 12 6 0.009736982 -0.015443079 0.007878460 13 6 0.002833531 -0.016887667 -0.014968238 14 8 -0.011564695 -0.000100975 -0.008681256 15 8 0.002122711 -0.001782602 0.013119213 16 6 -0.012731369 0.004312301 -0.017485810 17 1 0.012924492 -0.012270036 0.029037533 18 6 0.011974034 -0.031038112 0.091283547 19 1 -0.026919594 -0.003637512 -0.010811969 20 6 -0.031639111 0.013763534 0.092277388 21 1 0.030036015 0.020329613 0.011393500 22 6 -0.058161782 0.016881385 -0.070392483 23 1 -0.017986962 0.016660462 -0.033814933 ------------------------------------------------------------------- Cartesian Forces: Max 0.092277388 RMS 0.026508119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074795355 RMS 0.014671539 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15565 -0.02827 -0.00796 -0.00058 0.00086 Eigenvalues --- 0.00613 0.00866 0.00951 0.01081 0.01192 Eigenvalues --- 0.01326 0.01561 0.01719 0.02071 0.02677 Eigenvalues --- 0.03076 0.03494 0.03737 0.03921 0.04285 Eigenvalues --- 0.04311 0.05383 0.05623 0.05871 0.06453 Eigenvalues --- 0.07021 0.07178 0.08413 0.09035 0.09987 Eigenvalues --- 0.10523 0.11188 0.11367 0.14599 0.16049 Eigenvalues --- 0.16696 0.16852 0.20347 0.22666 0.24678 Eigenvalues --- 0.26917 0.30140 0.31458 0.32728 0.34245 Eigenvalues --- 0.36840 0.37707 0.40098 0.40279 0.40584 Eigenvalues --- 0.40713 0.41798 0.42841 0.45404 0.47454 Eigenvalues --- 0.47862 0.48854 0.62215 0.65716 0.79653 Eigenvalues --- 0.99756 1.00021 1.18846 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D8 D35 1 0.59540 0.42798 0.27564 0.19724 -0.17472 R3 A10 R5 D3 R24 1 -0.17193 0.13626 -0.13199 -0.11860 -0.11647 RFO step: Lambda0=1.364761623D-02 Lambda=-8.98474015D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.04954901 RMS(Int)= 0.00160204 Iteration 2 RMS(Cart)= 0.00233648 RMS(Int)= 0.00043169 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00043168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06062 0.00583 0.00000 0.00465 0.00465 2.06527 R2 2.69341 -0.03628 0.00000 0.00675 0.00674 2.70014 R3 2.73554 0.02497 0.00000 -0.00215 -0.00176 2.73378 R4 2.06302 0.00582 0.00000 0.00643 0.00643 2.06945 R5 2.60196 0.02621 0.00000 -0.02343 -0.02384 2.57812 R6 2.09594 0.01061 0.00000 0.01263 0.01263 2.10857 R7 2.06106 0.00398 0.00000 0.04406 0.04406 2.10512 R8 2.87956 -0.01097 0.00000 0.01125 0.01112 2.89068 R9 2.81125 0.01084 0.00000 -0.03916 -0.03878 2.77247 R10 2.08466 0.01002 0.00000 0.00684 0.00684 2.09150 R11 2.08958 0.01079 0.00000 0.01042 0.01042 2.10000 R12 2.94123 0.00896 0.00000 -0.01887 -0.01907 2.92216 R13 2.69215 0.00561 0.00000 -0.00371 -0.00378 2.68837 R14 2.64968 0.00089 0.00000 -0.00475 -0.00482 2.64486 R15 2.31372 -0.00971 0.00000 -0.00150 -0.00150 2.31222 R16 2.82850 0.00725 0.00000 0.00485 0.00485 2.83336 R17 2.31343 -0.01031 0.00000 -0.00253 -0.00253 2.31090 R18 2.85056 0.00343 0.00000 -0.00655 -0.00650 2.84407 R19 2.04572 0.01751 0.00000 0.01608 0.01608 2.06180 R20 4.62325 0.04514 0.00000 0.21626 0.21595 4.83920 R21 2.03901 0.01604 0.00000 0.01421 0.01421 2.05322 R22 3.24336 -0.01397 0.00000 -0.02314 -0.02280 3.22056 R23 2.07950 0.01341 0.00000 0.00036 0.00036 2.07986 R24 2.66913 0.07480 0.00000 0.00749 0.00768 2.67680 R25 2.11565 0.01614 0.00000 0.00975 0.00975 2.12539 A1 2.10128 0.00112 0.00000 -0.00963 -0.00994 2.09134 A2 2.07611 0.00247 0.00000 0.00750 0.00718 2.08329 A3 2.10547 -0.00365 0.00000 0.00229 0.00290 2.10837 A4 2.08668 -0.00208 0.00000 -0.01443 -0.01443 2.07225 A5 2.09549 0.00155 0.00000 0.00538 0.00503 2.10052 A6 2.09734 0.00022 0.00000 0.00665 0.00660 2.10394 A7 1.83308 -0.00819 0.00000 -0.03910 -0.03871 1.79437 A8 1.94111 0.01189 0.00000 -0.00790 -0.00814 1.93297 A9 1.93607 0.00495 0.00000 -0.01330 -0.01363 1.92244 A10 2.02226 -0.01244 0.00000 0.00724 0.00592 2.02818 A11 1.83534 0.01332 0.00000 0.05441 0.05395 1.88929 A12 1.89314 -0.00884 0.00000 0.00017 0.00066 1.89380 A13 1.89939 -0.00894 0.00000 0.01032 0.01024 1.90963 A14 1.91648 0.00581 0.00000 -0.01962 -0.01961 1.89687 A15 1.95728 0.00717 0.00000 0.01155 0.01146 1.96874 A16 1.91202 0.00045 0.00000 -0.00212 -0.00208 1.90995 A17 1.91976 0.00452 0.00000 0.00358 0.00326 1.92301 A18 1.85845 -0.00888 0.00000 -0.00445 -0.00425 1.85421 A19 1.86931 0.02139 0.00000 0.00785 0.00771 1.87702 A20 2.05774 -0.00972 0.00000 -0.01584 -0.01584 2.04189 A21 1.91293 -0.00464 0.00000 -0.00091 -0.00098 1.91195 A22 2.31205 0.01427 0.00000 0.01628 0.01625 2.32830 A23 2.09065 -0.00804 0.00000 -0.01035 -0.01036 2.08029 A24 1.91721 -0.00313 0.00000 -0.00663 -0.00662 1.91059 A25 2.27526 0.01119 0.00000 0.01697 0.01696 2.29223 A26 2.15078 0.01151 0.00000 -0.00241 -0.00304 2.14774 A27 1.92293 0.01632 0.00000 0.01027 0.00984 1.93276 A28 1.35628 -0.01787 0.00000 -0.00615 -0.00627 1.35001 A29 2.11649 -0.03167 0.00000 0.00375 0.00437 2.12086 A30 1.15979 0.04230 0.00000 -0.03791 -0.03720 1.12258 A31 2.69771 -0.01256 0.00000 0.02852 0.02796 2.72567 A32 2.01244 -0.00253 0.00000 -0.01498 -0.01556 1.99688 A33 1.97526 0.00751 0.00000 -0.00044 0.00010 1.97536 A34 1.50737 -0.00050 0.00000 0.04183 0.04213 1.54950 A35 1.95068 -0.01689 0.00000 0.00783 0.00771 1.95839 A36 1.68672 0.04534 0.00000 0.02365 0.02415 1.71087 A37 2.29361 -0.02846 0.00000 -0.05708 -0.05730 2.23630 A38 2.22948 0.01338 0.00000 0.05280 0.05280 2.28228 A39 1.71316 0.00588 0.00000 0.03808 0.03879 1.75195 A40 1.86342 -0.00815 0.00000 -0.00842 -0.00860 1.85482 A41 1.95958 -0.01198 0.00000 -0.10709 -0.10599 1.85359 A42 1.77387 -0.01245 0.00000 0.00185 0.00062 1.77448 A43 1.91463 0.01661 0.00000 0.02674 0.02545 1.94007 A44 2.08250 0.01813 0.00000 0.00560 0.00577 2.08827 A45 1.85961 -0.00607 0.00000 0.00792 0.00745 1.86706 A46 1.80745 -0.00071 0.00000 0.00781 0.00751 1.81497 A47 2.06053 -0.01781 0.00000 -0.03250 -0.03240 2.02812 A48 1.94061 -0.01439 0.00000 -0.02592 -0.02588 1.91474 A49 1.64917 0.02328 0.00000 0.05036 0.05030 1.69948 D1 -0.15373 0.00438 0.00000 0.00470 0.00485 -0.14888 D2 3.07975 0.00832 0.00000 0.03433 0.03434 3.11409 D3 3.01562 0.00705 0.00000 -0.00218 -0.00197 3.01366 D4 -0.03408 0.01098 0.00000 0.02744 0.02752 -0.00656 D5 2.91972 -0.02069 0.00000 -0.01255 -0.01248 2.90724 D6 0.64323 -0.00085 0.00000 -0.00914 -0.00895 0.63428 D7 -1.69434 0.02928 0.00000 0.03348 0.03338 -1.66096 D8 -0.24924 -0.02334 0.00000 -0.00603 -0.00595 -0.25520 D9 -2.52573 -0.00350 0.00000 -0.00262 -0.00243 -2.52816 D10 1.41989 0.02663 0.00000 0.04000 0.03991 1.45979 D11 -0.19078 0.01521 0.00000 -0.03495 -0.03491 -0.22568 D12 2.50388 -0.00178 0.00000 -0.00742 -0.00734 2.49654 D13 -1.07798 -0.01834 0.00000 0.02421 0.02380 -1.05418 D14 3.04327 0.01929 0.00000 -0.00402 -0.00376 3.03951 D15 -0.54526 0.00230 0.00000 0.02350 0.02381 -0.52146 D16 2.15607 -0.01426 0.00000 0.05514 0.05494 2.21101 D17 1.14159 -0.00096 0.00000 0.00069 0.00055 1.14214 D18 -0.95117 0.00047 0.00000 0.00875 0.00867 -0.94250 D19 -3.01366 0.00326 0.00000 0.01991 0.01971 -2.99394 D20 -0.94974 0.00964 0.00000 0.05350 0.05348 -0.89626 D21 -3.04250 0.01108 0.00000 0.06156 0.06159 -2.98090 D22 1.17820 0.01386 0.00000 0.07272 0.07264 1.25084 D23 -3.00790 0.00691 0.00000 -0.02086 -0.02105 -3.02895 D24 1.18253 0.00835 0.00000 -0.01280 -0.01294 1.16959 D25 -0.87996 0.01113 0.00000 -0.00164 -0.00189 -0.88185 D26 2.79151 -0.01374 0.00000 -0.00406 -0.00390 2.78762 D27 0.14445 -0.00823 0.00000 -0.03583 -0.03536 0.10909 D28 -2.51906 -0.00640 0.00000 -0.05250 -0.05281 -2.57187 D29 -1.51894 -0.01395 0.00000 -0.02678 -0.02720 -1.54614 D30 2.11719 -0.00843 0.00000 -0.05855 -0.05867 2.05852 D31 -0.54633 -0.00660 0.00000 -0.07522 -0.07612 -0.62245 D32 0.65475 -0.02584 0.00000 0.01416 0.01429 0.66904 D33 -1.99232 -0.02033 0.00000 -0.01761 -0.01717 -2.00948 D34 1.62736 -0.01850 0.00000 -0.03428 -0.03462 1.59274 D35 0.72577 0.01902 0.00000 -0.01103 -0.01111 0.71465 D36 3.01404 0.01106 0.00000 -0.01815 -0.01811 2.99593 D37 -0.82950 -0.00151 0.00000 -0.06704 -0.06703 -0.89654 D38 2.84203 0.01562 0.00000 0.01235 0.01225 2.85428 D39 -1.15288 0.00766 0.00000 0.00523 0.00525 -1.14762 D40 1.28676 -0.00491 0.00000 -0.04365 -0.04367 1.24309 D41 -1.37082 0.01346 0.00000 0.00918 0.00906 -1.36176 D42 0.91745 0.00550 0.00000 0.00206 0.00207 0.91952 D43 -2.92609 -0.00707 0.00000 -0.04683 -0.04686 -2.97295 D44 -3.04977 0.01059 0.00000 0.00551 0.00499 -3.04478 D45 0.06308 0.00798 0.00000 -0.00862 -0.00876 0.05432 D46 3.09029 -0.01129 0.00000 -0.01424 -0.01421 3.07609 D47 -0.06237 -0.00931 0.00000 -0.01538 -0.01534 -0.07772 D48 -2.13329 0.01382 0.00000 -0.00476 -0.00448 -2.13776 D49 1.94161 0.01510 0.00000 0.07238 0.07152 2.01313 D50 -0.03944 -0.00285 0.00000 0.03095 0.03093 -0.00851 D51 0.97386 0.01007 0.00000 -0.02249 -0.02215 0.95171 D52 -1.23442 0.01135 0.00000 0.05464 0.05384 -1.18058 D53 3.06771 -0.00660 0.00000 0.01322 0.01325 3.08096 D54 2.42695 -0.00911 0.00000 -0.00070 -0.00065 2.42630 D55 0.03833 0.00657 0.00000 0.03467 0.03480 0.07313 D56 -1.68879 -0.01664 0.00000 -0.02482 -0.02488 -1.71366 D57 -0.72726 -0.00704 0.00000 -0.00225 -0.00224 -0.72949 D58 -3.11588 0.00864 0.00000 0.03312 0.03322 -3.08266 D59 1.44019 -0.01457 0.00000 -0.02637 -0.02646 1.41373 D60 -3.02463 -0.00483 0.00000 0.00659 0.00712 -3.01751 D61 -0.91756 0.00325 0.00000 -0.00654 -0.00761 -0.92517 D62 1.12703 0.01030 0.00000 -0.02156 -0.02154 1.10549 D63 0.90283 -0.00348 0.00000 -0.02353 -0.02369 0.87914 D64 3.00990 0.00460 0.00000 -0.03666 -0.03842 2.97148 D65 -1.22869 0.01165 0.00000 -0.05168 -0.05236 -1.28105 D66 -1.08149 -0.01182 0.00000 0.03464 0.03552 -1.04597 D67 1.02558 -0.00374 0.00000 0.02151 0.02079 1.04637 D68 3.07018 0.00331 0.00000 0.00649 0.00685 3.07703 D69 2.98652 0.00794 0.00000 0.00004 -0.00098 2.98555 D70 -0.99230 -0.00208 0.00000 -0.02001 -0.02098 -1.01328 D71 0.88507 0.00744 0.00000 0.00763 0.00683 0.89190 D72 -1.28824 0.00463 0.00000 -0.01128 -0.01122 -1.29946 D73 1.01612 -0.00539 0.00000 -0.03133 -0.03123 0.98489 D74 2.89349 0.00414 0.00000 -0.00369 -0.00342 2.89007 D75 0.92669 0.00928 0.00000 -0.01705 -0.01693 0.90976 D76 -3.05214 -0.00074 0.00000 -0.03710 -0.03694 -3.08907 D77 -1.17476 0.00878 0.00000 -0.00946 -0.00913 -1.18389 D78 0.00104 -0.00206 0.00000 -0.03832 -0.03847 -0.03743 D79 -2.39873 -0.00477 0.00000 -0.02249 -0.02297 -2.42170 D80 1.84386 0.00388 0.00000 -0.01214 -0.01170 1.83216 D81 2.36802 0.00117 0.00000 0.02146 0.02078 2.38881 D82 -0.03175 -0.00153 0.00000 0.03729 0.03628 0.00454 D83 -2.07235 0.00712 0.00000 0.04764 0.04756 -2.02479 D84 -1.83823 -0.01189 0.00000 -0.08885 -0.08964 -1.92787 D85 2.04518 -0.01459 0.00000 -0.07302 -0.07414 1.97104 D86 0.00458 -0.00594 0.00000 -0.06267 -0.06286 -0.05828 Item Value Threshold Converged? Maximum Force 0.074795 0.000450 NO RMS Force 0.014672 0.000300 NO Maximum Displacement 0.228596 0.001800 NO RMS Displacement 0.051034 0.001200 NO Predicted change in Energy=-2.740033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.357830 2.288784 -0.470653 2 1 0 -5.772986 3.261208 -0.747144 3 6 0 -4.316029 2.212068 0.504227 4 1 0 -3.853640 3.140824 0.854746 5 6 0 -4.458334 -0.272918 0.547988 6 1 0 -3.721851 -1.107934 0.621251 7 1 0 -5.187636 -0.515364 1.354393 8 6 0 -5.026180 -0.173840 -0.868931 9 1 0 -5.616977 -1.082556 -1.092860 10 1 0 -4.181159 -0.096132 -1.586442 11 8 0 -8.071914 -0.772069 1.484790 12 6 0 -7.014357 -0.259490 2.286468 13 6 0 -8.001788 -0.138778 0.238635 14 8 0 -6.849971 -0.774282 3.384237 15 8 0 -8.777127 -0.474433 -0.645454 16 6 0 -3.812159 1.001486 0.880886 17 1 0 -2.737038 1.067590 1.054538 18 6 0 -5.891039 1.090391 -1.080860 19 1 0 -6.168969 1.228004 -2.122177 20 6 0 -6.282027 0.807035 1.528669 21 1 0 -6.505221 1.684093 2.155015 22 6 0 -6.917809 0.904906 0.266653 23 1 0 -7.470360 1.865751 0.457536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092891 0.000000 3 C 1.428855 2.188458 0.000000 4 H 2.178358 2.502885 1.095105 0.000000 5 C 2.899834 3.986944 2.489442 3.480430 0.000000 6 H 3.925095 5.016878 3.374782 4.257210 1.115808 7 H 3.350075 4.361375 2.986866 3.923889 1.113980 8 C 2.516572 3.517401 2.842963 3.915727 1.529682 9 H 3.438056 4.360291 3.885575 4.973878 2.165721 10 H 2.883983 3.809208 3.117190 4.067500 2.159599 11 O 4.534184 5.151109 4.896248 5.788050 3.766259 12 C 4.103596 4.810314 4.070130 4.858198 3.091237 13 C 3.658778 4.183207 4.379707 5.323768 3.559460 14 O 5.144807 5.874810 4.861441 5.541153 3.743741 15 O 4.399717 4.794812 5.332959 6.289786 4.485185 16 C 2.423405 3.406122 1.364282 2.139900 1.467130 17 H 3.268956 4.156320 2.026298 2.363264 2.239735 18 C 1.446654 2.199488 2.500263 3.478770 2.562108 19 H 2.123848 2.486249 3.361512 4.228676 3.508392 20 C 2.654620 3.385471 2.624642 3.434793 2.335356 21 H 2.928530 3.383192 2.792207 3.292969 3.256097 22 C 2.211848 2.809015 2.921365 3.838530 2.741429 23 H 2.345906 2.505919 3.173629 3.855418 3.695184 6 7 8 9 10 6 H 0.000000 7 H 1.742746 0.000000 8 C 2.189623 2.255189 0.000000 9 H 2.555449 2.548546 1.106773 0.000000 10 H 2.471561 3.136441 1.111270 1.810587 0.000000 11 O 4.447645 2.898613 3.895429 3.573149 5.002732 12 C 3.785948 2.066674 3.730513 3.748329 4.801367 13 C 4.404942 3.050604 3.175244 2.889796 4.234374 14 O 4.186950 2.636410 4.666496 4.653998 5.682437 15 O 5.249922 4.109198 3.769602 3.249082 4.706537 16 C 2.127256 2.101662 2.432509 3.390615 2.725552 17 H 2.427035 2.932761 3.237446 4.186703 3.227152 18 C 3.526356 3.000614 1.546342 2.190194 2.141760 19 H 4.355615 4.011095 2.200400 2.588991 2.447802 20 C 3.323404 1.725341 2.878846 3.299282 3.864359 21 H 4.230247 2.686007 3.844961 4.357982 4.750680 22 C 3.793601 2.488743 2.455911 2.736867 3.453301 23 H 4.787580 3.418317 3.448690 3.811990 4.341160 11 12 13 14 15 11 O 0.000000 12 C 1.422622 0.000000 13 C 1.399599 2.276667 0.000000 14 O 2.258550 1.223573 3.409599 0.000000 15 O 2.263592 3.427787 1.222877 4.476857 0.000000 16 C 4.653569 3.717498 4.389269 4.318382 5.399904 17 H 5.659537 4.644808 5.462473 5.073086 6.461461 18 C 3.848055 3.797752 2.776181 4.932915 3.311761 19 H 4.542213 4.729003 3.286450 5.898602 3.446954 20 C 2.387298 1.499348 2.348687 2.503249 3.548873 21 H 2.989391 2.013458 3.038928 2.770099 4.202786 22 C 2.372353 2.333408 1.505015 3.541695 2.488288 23 H 2.893996 2.840701 2.085298 3.990018 2.898394 16 17 18 19 20 16 C 0.000000 17 H 1.091059 0.000000 18 C 2.859737 3.808958 0.000000 19 H 3.824167 4.679252 1.086519 0.000000 20 C 2.560797 3.586033 2.653828 3.676775 0.000000 21 H 3.056458 3.973704 3.346728 4.314563 1.100615 22 C 3.167281 4.257472 1.704245 2.524215 1.416504 23 H 3.782673 4.837128 2.337113 2.958928 1.918422 21 22 23 21 H 0.000000 22 C 2.084052 0.000000 23 H 1.961104 1.124710 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 -1.932229 0.826333 -1.014057 2 1 0 -2.134851 1.372026 -1.939030 3 6 0 -2.421069 -0.506695 -0.853748 4 1 0 -3.110811 -0.908201 -1.603618 5 6 0 -1.141108 -0.785291 1.263184 6 1 0 -1.334139 -1.273304 2.247872 7 1 0 -0.158462 -1.215502 0.962723 8 6 0 -1.200638 0.737777 1.392198 9 1 0 -0.372080 1.084874 2.038698 10 1 0 -2.171941 1.018245 1.853532 11 8 0 2.368685 -0.104520 0.078865 12 6 0 1.535990 -1.218462 -0.220479 13 6 0 1.597029 1.052805 -0.076131 14 8 0 2.010449 -2.331421 -0.037882 15 8 0 2.088731 2.138568 0.197319 16 6 0 -2.147221 -1.209312 0.283178 17 1 0 -3.000374 -1.825184 0.571690 18 6 0 -1.147644 1.457536 0.024604 19 1 0 -1.335608 2.523915 0.114210 20 6 0 0.186431 -0.732868 -0.657436 21 1 0 0.175883 -1.087452 -1.699315 22 6 0 0.235541 0.681586 -0.599217 23 1 0 0.308977 0.869119 -1.705748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2857960 0.7945338 0.6118676 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3690763143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.008126 0.004300 0.012860 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.949304517633E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0020 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 0.050489124 0.015381387 0.011054527 2 1 0.000137668 0.004257108 -0.002799519 3 6 -0.036194414 0.018786642 -0.041098471 4 1 -0.000308398 0.004380531 0.002062528 5 6 0.028687051 -0.024274609 -0.023665187 6 1 0.006661236 -0.005456861 -0.006870266 7 1 0.008918129 -0.019614429 -0.004431380 8 6 0.000032804 0.013589772 -0.000362268 9 1 -0.004857137 -0.005049800 -0.001967305 10 1 0.005770735 -0.003138224 -0.006029902 11 8 0.000921032 0.002346061 -0.005970117 12 6 0.015394937 -0.010461813 -0.000035812 13 6 0.004135431 -0.017182709 -0.010490577 14 8 -0.008834384 0.000946535 -0.006128815 15 8 0.000485848 -0.001081689 0.008967976 16 6 0.002035078 0.009788214 -0.012093217 17 1 0.009090732 -0.011671279 0.026066096 18 6 0.008987771 -0.024339416 0.080097606 19 1 -0.023387990 -0.003997016 -0.006393745 20 6 -0.042178704 0.007298690 0.081765146 21 1 0.029924343 0.014424754 0.007338341 22 6 -0.043134076 0.023574482 -0.059934084 23 1 -0.012776816 0.011493670 -0.029081556 ------------------------------------------------------------------- Cartesian Forces: Max 0.081765146 RMS 0.022802039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058166096 RMS 0.011986076 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14685 -0.01810 -0.00307 0.00020 0.00506 Eigenvalues --- 0.00630 0.00871 0.01073 0.01118 0.01318 Eigenvalues --- 0.01346 0.01556 0.01767 0.02111 0.02566 Eigenvalues --- 0.03292 0.03400 0.03678 0.03870 0.04090 Eigenvalues --- 0.04509 0.05341 0.05482 0.05903 0.06547 Eigenvalues --- 0.07010 0.07211 0.08445 0.08934 0.09913 Eigenvalues --- 0.10725 0.11176 0.11353 0.14627 0.15957 Eigenvalues --- 0.16702 0.17081 0.20255 0.22635 0.24412 Eigenvalues --- 0.26790 0.30142 0.31532 0.32681 0.34261 Eigenvalues --- 0.36991 0.37734 0.40099 0.40268 0.40585 Eigenvalues --- 0.40716 0.41868 0.42860 0.45399 0.47451 Eigenvalues --- 0.47797 0.48869 0.62200 0.65953 0.79548 Eigenvalues --- 0.99747 0.99963 1.18306 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D8 D35 1 0.62041 0.37971 0.26463 0.20097 -0.17265 R3 A10 A11 D41 D3 1 -0.17216 0.14233 -0.13923 -0.12082 -0.11789 RFO step: Lambda0=1.268244359D-02 Lambda=-8.04238431D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.04342385 RMS(Int)= 0.00348208 Iteration 2 RMS(Cart)= 0.00563153 RMS(Int)= 0.00050890 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00050882 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06527 0.00444 0.00000 0.00390 0.00390 2.06917 R2 2.70014 -0.03168 0.00000 0.00274 0.00253 2.70267 R3 2.73378 0.02139 0.00000 0.00418 0.00390 2.73768 R4 2.06945 0.00425 0.00000 0.00246 0.00246 2.07191 R5 2.57812 0.02963 0.00000 -0.00762 -0.00753 2.57059 R6 2.10857 0.00803 0.00000 0.00452 0.00452 2.11309 R7 2.10512 -0.00478 0.00000 -0.02561 -0.02561 2.07951 R8 2.89068 -0.01215 0.00000 -0.00571 -0.00545 2.88522 R9 2.77247 0.01779 0.00000 0.01706 0.01746 2.78993 R10 2.09150 0.00714 0.00000 0.00548 0.00548 2.09698 R11 2.10000 0.00806 0.00000 0.00748 0.00748 2.10748 R12 2.92216 0.01065 0.00000 -0.00200 -0.00158 2.92058 R13 2.68837 0.00738 0.00000 0.01450 0.01434 2.70270 R14 2.64486 0.00014 0.00000 -0.01262 -0.01265 2.63221 R15 2.31222 -0.00708 0.00000 -0.00104 -0.00104 2.31118 R16 2.83336 -0.00132 0.00000 -0.02474 -0.02481 2.80854 R17 2.31090 -0.00649 0.00000 0.00024 0.00024 2.31114 R18 2.84407 0.00399 0.00000 0.00791 0.00805 2.85211 R19 2.06180 0.01240 0.00000 0.01171 0.01171 2.07351 R20 4.83920 0.03809 0.00000 0.24189 0.24074 5.07995 R21 2.05322 0.01160 0.00000 0.01221 0.01221 2.06543 R22 3.22056 -0.01765 0.00000 -0.06681 -0.06569 3.15487 R23 2.07986 0.00960 0.00000 -0.00083 -0.00083 2.07903 R24 2.67680 0.05817 0.00000 0.01505 0.01530 2.69210 R25 2.12539 0.01116 0.00000 0.00779 0.00779 2.13318 A1 2.09134 0.00054 0.00000 0.00106 0.00106 2.09240 A2 2.08329 0.00078 0.00000 0.00413 0.00413 2.08742 A3 2.10837 -0.00137 0.00000 -0.00501 -0.00506 2.10331 A4 2.07225 -0.00062 0.00000 0.00202 0.00171 2.07396 A5 2.10052 -0.00058 0.00000 -0.01489 -0.01469 2.08582 A6 2.10394 0.00090 0.00000 0.00889 0.00840 2.11233 A7 1.79437 -0.00457 0.00000 0.02537 0.02542 1.81980 A8 1.93297 0.00836 0.00000 0.00187 0.00197 1.93494 A9 1.92244 0.00558 0.00000 0.01127 0.01131 1.93375 A10 2.02818 -0.00958 0.00000 0.00592 0.00523 2.03341 A11 1.88929 0.00792 0.00000 -0.02970 -0.02971 1.85958 A12 1.89380 -0.00667 0.00000 -0.01288 -0.01300 1.88079 A13 1.90963 -0.00762 0.00000 0.00902 0.00915 1.91878 A14 1.89687 0.00524 0.00000 -0.00906 -0.00937 1.88750 A15 1.96874 0.00524 0.00000 0.00585 0.00617 1.97491 A16 1.90995 -0.00004 0.00000 -0.00265 -0.00259 1.90736 A17 1.92301 0.00342 0.00000 -0.00502 -0.00523 1.91778 A18 1.85421 -0.00614 0.00000 0.00122 0.00119 1.85540 A19 1.87702 0.01568 0.00000 0.00610 0.00601 1.88303 A20 2.04189 -0.00761 0.00000 -0.01589 -0.01587 2.02603 A21 1.91195 -0.00264 0.00000 -0.00432 -0.00442 1.90753 A22 2.32830 0.01015 0.00000 0.01977 0.01980 2.34809 A23 2.08029 -0.00525 0.00000 0.00073 0.00061 2.08090 A24 1.91059 -0.00324 0.00000 -0.00326 -0.00303 1.90756 A25 2.29223 0.00851 0.00000 0.00254 0.00242 2.29465 A26 2.14774 0.00825 0.00000 0.02078 0.01955 2.16729 A27 1.93276 0.01456 0.00000 0.03747 0.03588 1.96865 A28 1.35001 -0.01456 0.00000 -0.03325 -0.03340 1.31661 A29 2.12086 -0.02519 0.00000 -0.04860 -0.04599 2.07487 A30 1.12258 0.03236 0.00000 -0.00400 -0.00250 1.12009 A31 2.72567 -0.01017 0.00000 0.04694 0.04624 2.77191 A32 1.99688 -0.00023 0.00000 0.02064 0.01974 2.01661 A33 1.97536 0.00588 0.00000 0.01818 0.01905 1.99441 A34 1.54950 -0.00025 0.00000 0.01964 0.01892 1.56843 A35 1.95839 -0.01406 0.00000 -0.03875 -0.03910 1.91929 A36 1.71087 0.03684 0.00000 0.03419 0.03463 1.74550 A37 2.23630 -0.02392 0.00000 -0.03975 -0.04034 2.19596 A38 2.28228 0.00936 0.00000 0.01080 0.01065 2.29293 A39 1.75195 0.00682 0.00000 0.03673 0.03603 1.78798 A40 1.85482 -0.00502 0.00000 0.00698 0.00726 1.86208 A41 1.85359 -0.01070 0.00000 -0.04015 -0.03928 1.81430 A42 1.77448 -0.01063 0.00000 -0.03825 -0.03898 1.73551 A43 1.94007 0.01367 0.00000 0.03334 0.03236 1.97243 A44 2.08827 0.01197 0.00000 -0.00990 -0.01012 2.07815 A45 1.86706 -0.00535 0.00000 -0.00679 -0.00726 1.85980 A46 1.81497 0.00068 0.00000 0.00935 0.00934 1.82430 A47 2.02812 -0.01232 0.00000 -0.00651 -0.00621 2.02191 A48 1.91474 -0.01069 0.00000 -0.00873 -0.00887 1.90587 A49 1.69948 0.01820 0.00000 0.03322 0.03328 1.73275 D1 -0.14888 0.00435 0.00000 0.01404 0.01444 -0.13444 D2 3.11409 0.00704 0.00000 0.05058 0.05068 -3.11841 D3 3.01366 0.00680 0.00000 0.00409 0.00475 3.01840 D4 -0.00656 0.00950 0.00000 0.04064 0.04099 0.03443 D5 2.90724 -0.01612 0.00000 -0.00232 -0.00268 2.90456 D6 0.63428 -0.00116 0.00000 0.01692 0.01707 0.65135 D7 -1.66096 0.02425 0.00000 0.04512 0.04583 -1.61513 D8 -0.25520 -0.01856 0.00000 0.00755 0.00694 -0.24825 D9 -2.52816 -0.00361 0.00000 0.02679 0.02670 -2.50146 D10 1.45979 0.02180 0.00000 0.05499 0.05545 1.51525 D11 -0.22568 0.01202 0.00000 -0.06597 -0.06643 -0.29211 D12 2.49654 0.00006 0.00000 -0.05442 -0.05325 2.44329 D13 -1.05418 -0.01308 0.00000 -0.00504 -0.00432 -1.05850 D14 3.03951 0.01487 0.00000 -0.02824 -0.02885 3.01065 D15 -0.52146 0.00291 0.00000 -0.01669 -0.01567 -0.53713 D16 2.21101 -0.01023 0.00000 0.03270 0.03326 2.24427 D17 1.14214 -0.00057 0.00000 0.01853 0.01844 1.16058 D18 -0.94250 0.00083 0.00000 0.02185 0.02184 -0.92067 D19 -2.99394 0.00189 0.00000 0.02271 0.02278 -2.97116 D20 -0.89626 0.00562 0.00000 -0.01988 -0.02007 -0.91633 D21 -2.98090 0.00702 0.00000 -0.01656 -0.01667 -2.99757 D22 1.25084 0.00808 0.00000 -0.01570 -0.01572 1.23512 D23 -3.02895 0.00721 0.00000 0.02532 0.02524 -3.00371 D24 1.16959 0.00861 0.00000 0.02863 0.02864 1.19822 D25 -0.88185 0.00967 0.00000 0.02950 0.02958 -0.85227 D26 2.78762 -0.01098 0.00000 0.03341 0.03337 2.82099 D27 0.10909 -0.00806 0.00000 -0.00148 -0.00066 0.10843 D28 -2.57187 -0.00543 0.00000 -0.04789 -0.04871 -2.62059 D29 -1.54614 -0.00939 0.00000 0.05330 0.05301 -1.49313 D30 2.05852 -0.00647 0.00000 0.01840 0.01898 2.07749 D31 -0.62245 -0.00384 0.00000 -0.02800 -0.02907 -0.65152 D32 0.66904 -0.02048 0.00000 0.03233 0.03232 0.70136 D33 -2.00948 -0.01756 0.00000 -0.00256 -0.00172 -2.01120 D34 1.59274 -0.01493 0.00000 -0.04896 -0.04977 1.54297 D35 0.71465 0.01532 0.00000 -0.03303 -0.03307 0.68158 D36 2.99593 0.01021 0.00000 -0.02452 -0.02492 2.97102 D37 -0.89654 -0.00132 0.00000 -0.07385 -0.07445 -0.97099 D38 2.85428 0.01165 0.00000 -0.02092 -0.02070 2.83358 D39 -1.14762 0.00654 0.00000 -0.01241 -0.01255 -1.16017 D40 1.24309 -0.00498 0.00000 -0.06174 -0.06208 1.18101 D41 -1.36176 0.00989 0.00000 -0.02604 -0.02585 -1.38761 D42 0.91952 0.00478 0.00000 -0.01753 -0.01770 0.90182 D43 -2.97295 -0.00675 0.00000 -0.06686 -0.06724 -3.04018 D44 -3.04478 0.00839 0.00000 0.02136 0.02150 -3.02328 D45 0.05432 0.00673 0.00000 0.01302 0.01324 0.06756 D46 3.07609 -0.00948 0.00000 -0.01610 -0.01615 3.05994 D47 -0.07772 -0.00750 0.00000 -0.01580 -0.01588 -0.09360 D48 -2.13776 0.01136 0.00000 0.03827 0.03907 -2.09869 D49 2.01313 0.01281 0.00000 0.04958 0.04971 2.06285 D50 -0.00851 -0.00328 0.00000 -0.00457 -0.00477 -0.01328 D51 0.95171 0.00862 0.00000 0.02664 0.02723 0.97894 D52 -1.18058 0.01007 0.00000 0.03795 0.03787 -1.14270 D53 3.08096 -0.00602 0.00000 -0.01620 -0.01661 3.06436 D54 2.42630 -0.00826 0.00000 -0.01465 -0.01436 2.41194 D55 0.07313 0.00448 0.00000 0.01262 0.01249 0.08562 D56 -1.71366 -0.01396 0.00000 -0.02498 -0.02503 -1.73869 D57 -0.72949 -0.00611 0.00000 -0.01432 -0.01408 -0.74357 D58 -3.08266 0.00663 0.00000 0.01295 0.01278 -3.06988 D59 1.41373 -0.01180 0.00000 -0.02464 -0.02475 1.38899 D60 -3.01751 -0.00468 0.00000 0.00028 0.00045 -3.01707 D61 -0.92517 0.00131 0.00000 0.01991 0.01958 -0.90559 D62 1.10549 0.00790 0.00000 0.02545 0.02607 1.13156 D63 0.87914 -0.00271 0.00000 -0.06324 -0.06346 0.81567 D64 2.97148 0.00329 0.00000 -0.04361 -0.04432 2.92715 D65 -1.28105 0.00987 0.00000 -0.03807 -0.03784 -1.31888 D66 -1.04597 -0.00887 0.00000 0.05179 0.05241 -0.99356 D67 1.04637 -0.00288 0.00000 0.07143 0.07155 1.11792 D68 3.07703 0.00371 0.00000 0.07697 0.07804 -3.12812 D69 2.98555 0.00602 0.00000 0.01023 0.00963 2.99517 D70 -1.01328 -0.00349 0.00000 -0.01978 -0.02030 -1.03359 D71 0.89190 0.00545 0.00000 0.01231 0.01187 0.90377 D72 -1.29946 0.00725 0.00000 0.03534 0.03500 -1.26446 D73 0.98489 -0.00226 0.00000 0.00533 0.00507 0.98996 D74 2.89007 0.00668 0.00000 0.03741 0.03725 2.92732 D75 0.90976 0.00818 0.00000 -0.01516 -0.01503 0.89473 D76 -3.08907 -0.00133 0.00000 -0.04516 -0.04496 -3.13403 D77 -1.18389 0.00761 0.00000 -0.01308 -0.01278 -1.19667 D78 -0.03743 -0.00078 0.00000 -0.00456 -0.00433 -0.04176 D79 -2.42170 -0.00098 0.00000 0.02336 0.02351 -2.39819 D80 1.83216 0.00526 0.00000 0.01583 0.01596 1.84812 D81 2.38881 0.00020 0.00000 -0.01286 -0.01268 2.37612 D82 0.00454 0.00000 0.00000 0.01506 0.01516 0.01970 D83 -2.02479 0.00623 0.00000 0.00752 0.00761 -2.01718 D84 -1.92787 -0.01210 0.00000 -0.06511 -0.06558 -1.99345 D85 1.97104 -0.01230 0.00000 -0.03719 -0.03773 1.93331 D86 -0.05828 -0.00606 0.00000 -0.04472 -0.04528 -0.10356 Item Value Threshold Converged? Maximum Force 0.058166 0.000450 NO RMS Force 0.011986 0.000300 NO Maximum Displacement 0.214505 0.001800 NO RMS Displacement 0.047221 0.001200 NO Predicted change in Energy=-2.446014D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.362176 2.293241 -0.431875 2 1 0 -5.788080 3.263609 -0.707411 3 6 0 -4.294793 2.227253 0.517752 4 1 0 -3.833342 3.161008 0.860199 5 6 0 -4.396160 -0.277769 0.548866 6 1 0 -3.648477 -1.108320 0.587958 7 1 0 -5.074179 -0.483405 1.390856 8 6 0 -5.035799 -0.186608 -0.834483 9 1 0 -5.649882 -1.090450 -1.027744 10 1 0 -4.219061 -0.127457 -1.591566 11 8 0 -8.114895 -0.765414 1.447423 12 6 0 -7.069504 -0.255857 2.279894 13 6 0 -8.018196 -0.138670 0.207249 14 8 0 -6.934494 -0.799637 3.367029 15 8 0 -8.764644 -0.485961 -0.697153 16 6 0 -3.753141 1.020228 0.834159 17 1 0 -2.661786 1.058885 0.941027 18 6 0 -5.895835 1.083460 -1.023834 19 1 0 -6.184064 1.186023 -2.073123 20 6 0 -6.335898 0.810564 1.549547 21 1 0 -6.508166 1.693355 2.183103 22 6 0 -6.943486 0.919392 0.265619 23 1 0 -7.506342 1.886873 0.412018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094957 0.000000 3 C 1.430193 2.192023 0.000000 4 H 2.181699 2.507774 1.096406 0.000000 5 C 2.916356 4.007123 2.507265 3.498411 0.000000 6 H 3.943024 5.036830 3.398339 4.281992 1.118201 7 H 3.333924 4.353447 2.952528 3.886260 1.100428 8 C 2.533429 3.533564 2.864324 3.940099 1.526795 9 H 3.447781 4.368014 3.902816 4.993901 2.172089 10 H 2.917425 3.839646 3.162217 4.119944 2.153000 11 O 4.523781 5.127417 4.941004 5.838948 3.856707 12 C 4.094700 4.790896 4.119467 4.915613 3.184919 13 C 3.657474 4.169596 4.422413 5.369099 3.640769 14 O 5.144875 5.867307 4.924273 5.620324 3.828514 15 O 4.401264 4.787412 5.368155 6.327991 4.547479 16 C 2.410891 3.398555 1.360298 2.142440 1.476368 17 H 3.271177 4.165558 2.052062 2.407903 2.224519 18 C 1.448716 2.205626 2.499617 3.481331 2.564246 19 H 2.143624 2.517605 3.371370 4.246273 3.494870 20 C 2.659417 3.378076 2.690301 3.501796 2.438937 21 H 2.917408 3.367387 2.820898 3.325472 3.319131 22 C 2.207827 2.788746 2.964733 3.879608 2.828833 23 H 2.339816 2.470010 3.231267 3.913466 3.791786 6 7 8 9 10 6 H 0.000000 7 H 1.751511 0.000000 8 C 2.190332 2.245372 0.000000 9 H 2.572243 2.559212 1.109675 0.000000 10 H 2.457231 3.122942 1.115228 1.814524 0.000000 11 O 4.561267 3.054289 3.875944 3.508331 4.981964 12 C 3.910597 2.196245 3.720228 3.694908 4.809336 13 C 4.492172 3.191709 3.159462 2.835490 4.203485 14 O 4.314675 2.732404 4.651187 4.587900 5.693247 15 O 5.311687 4.240204 3.743362 3.190054 4.646592 16 C 2.145295 2.077490 2.426115 3.394005 2.723675 17 H 2.407280 2.898387 3.215529 4.174257 3.201022 18 C 3.528796 2.993479 1.545506 2.187783 2.144810 19 H 4.332963 4.002247 2.176432 2.561346 2.412128 20 C 3.439332 1.814242 2.892786 3.275195 3.902240 21 H 4.309489 2.724382 3.848110 4.335407 4.775299 22 C 3.882345 2.593898 2.464291 2.717658 3.459410 23 H 4.887256 3.534369 3.457842 3.792600 4.344892 11 12 13 14 15 11 O 0.000000 12 C 1.430209 0.000000 13 C 1.392907 2.282456 0.000000 14 O 2.253753 1.223023 3.405216 0.000000 15 O 2.258203 3.433549 1.223004 4.468268 0.000000 16 C 4.752842 3.836250 4.463940 4.455148 5.452402 17 H 5.772426 4.790522 5.537482 5.253154 6.505003 18 C 3.801273 3.753118 2.741092 4.889227 3.286315 19 H 4.464354 4.670308 3.212312 5.839626 3.368711 20 C 2.378858 1.486216 2.352219 2.500860 3.553512 21 H 3.027928 2.030738 3.088771 2.792569 4.258754 22 C 2.368002 2.335465 1.509273 3.545967 2.493705 23 H 2.911534 2.875950 2.099226 4.034407 2.905843 16 17 18 19 20 16 C 0.000000 17 H 1.097256 0.000000 18 C 2.836773 3.784225 0.000000 19 H 3.793305 4.637640 1.092978 0.000000 20 C 2.688192 3.732434 2.624961 3.645238 0.000000 21 H 3.140528 4.091448 3.321350 4.298591 1.100177 22 C 3.242176 4.336887 1.669485 2.473363 1.424598 23 H 3.875023 4.943192 2.302363 2.900954 1.955085 21 22 23 21 H 0.000000 22 C 2.113118 0.000000 23 H 2.042192 1.128831 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 -1.896899 0.841341 -1.037350 2 1 0 -2.069514 1.396150 -1.965423 3 6 0 -2.458319 -0.463657 -0.872303 4 1 0 -3.159814 -0.836825 -1.627787 5 6 0 -1.225426 -0.787392 1.286760 6 1 0 -1.458834 -1.243249 2.280787 7 1 0 -0.302362 -1.293565 0.966317 8 6 0 -1.168205 0.735054 1.386690 9 1 0 -0.306228 1.040896 2.015049 10 1 0 -2.113642 1.087730 1.861561 11 8 0 2.378067 -0.126987 0.081400 12 6 0 1.536574 -1.239818 -0.233232 13 6 0 1.623067 1.034628 -0.062879 14 8 0 2.012663 -2.348077 -0.031028 15 8 0 2.119039 2.110683 0.240202 16 6 0 -2.261775 -1.134965 0.294370 17 1 0 -3.155439 -1.676645 0.628910 18 6 0 -1.088121 1.431875 0.009514 19 1 0 -1.224064 2.509853 0.128189 20 6 0 0.210983 -0.741165 -0.683776 21 1 0 0.152298 -1.121748 -1.714358 22 6 0 0.264684 0.680875 -0.617461 23 1 0 0.340057 0.911787 -1.719848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2881920 0.7767365 0.6061736 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.0470902506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.001234 0.003048 0.009049 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.728176901331E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0015 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 0.047584071 0.013187541 0.009232579 2 1 0.000182425 0.003029216 -0.002404877 3 6 -0.034309082 0.016104938 -0.037453733 4 1 -0.000557457 0.003279981 0.002001023 5 6 0.026480212 -0.006019563 -0.021504982 6 1 0.004620209 -0.002975848 -0.006210949 7 1 -0.003294461 -0.016385606 0.004917086 8 6 0.002102825 0.013183219 -0.001674627 9 1 -0.003823999 -0.003688525 -0.000757734 10 1 0.003422578 -0.003327415 -0.005203940 11 8 0.000982990 -0.000296427 -0.004435360 12 6 0.014533391 -0.008937280 -0.005179034 13 6 0.006038758 -0.014149746 -0.006982274 14 8 -0.007310081 0.000725671 -0.004027229 15 8 -0.000102110 -0.000594162 0.006741062 16 6 0.010887162 -0.002060006 -0.013790672 17 1 0.006445919 -0.007790085 0.024267590 18 6 0.005473407 -0.024038158 0.068131632 19 1 -0.020998883 -0.000936252 -0.003424119 20 6 -0.039175611 0.001163638 0.068048148 21 1 0.028073079 0.011004077 0.004021267 22 6 -0.037270940 0.022448968 -0.049208752 23 1 -0.009984401 0.007071822 -0.025102106 ------------------------------------------------------------------- Cartesian Forces: Max 0.068131632 RMS 0.019729490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044281705 RMS 0.009119542 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13829 -0.01352 -0.00322 0.00145 0.00487 Eigenvalues --- 0.00640 0.00869 0.01080 0.01161 0.01314 Eigenvalues --- 0.01507 0.01607 0.01867 0.02317 0.02611 Eigenvalues --- 0.03155 0.03580 0.03794 0.03858 0.04228 Eigenvalues --- 0.04782 0.05418 0.05656 0.05888 0.06526 Eigenvalues --- 0.07014 0.07212 0.08434 0.08930 0.09860 Eigenvalues --- 0.10852 0.11211 0.11325 0.14685 0.15869 Eigenvalues --- 0.16623 0.17042 0.20184 0.22586 0.24129 Eigenvalues --- 0.26688 0.30112 0.31563 0.32636 0.34246 Eigenvalues --- 0.37107 0.37776 0.40099 0.40277 0.40582 Eigenvalues --- 0.40728 0.41873 0.42861 0.45382 0.47449 Eigenvalues --- 0.47794 0.48868 0.62129 0.65848 0.79692 Eigenvalues --- 0.99738 0.99933 1.17895 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D8 R3 1 -0.66963 -0.32904 -0.25474 -0.20074 0.17618 D35 A10 A11 D3 D41 1 0.16469 -0.13447 0.12014 0.11585 0.11466 RFO step: Lambda0=1.269196910D-02 Lambda=-6.25250135D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.03986344 RMS(Int)= 0.00321580 Iteration 2 RMS(Cart)= 0.00240365 RMS(Int)= 0.00105277 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00105271 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00105271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06917 0.00322 0.00000 0.00411 0.00411 2.07328 R2 2.70267 -0.02822 0.00000 -0.00512 -0.00644 2.69623 R3 2.73768 0.01920 0.00000 -0.01248 -0.01361 2.72407 R4 2.07191 0.00318 0.00000 0.00746 0.00746 2.07936 R5 2.57059 0.02575 0.00000 -0.00110 -0.00134 2.56925 R6 2.11309 0.00508 0.00000 0.00626 0.00626 2.11935 R7 2.07951 0.00885 0.00000 -0.01319 -0.01319 2.06632 R8 2.88522 -0.00873 0.00000 -0.02980 -0.02970 2.85553 R9 2.78993 0.00633 0.00000 0.01807 0.01799 2.80792 R10 2.09698 0.00525 0.00000 0.00965 0.00965 2.10663 R11 2.10748 0.00586 0.00000 0.00861 0.00861 2.11609 R12 2.92058 0.00518 0.00000 -0.03470 -0.03427 2.88631 R13 2.70270 0.00604 0.00000 0.00472 0.00378 2.70649 R14 2.63221 0.00030 0.00000 -0.00720 -0.00831 2.62391 R15 2.31118 -0.00471 0.00000 -0.00064 -0.00064 2.31053 R16 2.80854 -0.00248 0.00000 -0.02692 -0.02639 2.78215 R17 2.31114 -0.00475 0.00000 -0.00042 -0.00042 2.31072 R18 2.85211 0.00245 0.00000 -0.00296 -0.00277 2.84934 R19 2.07351 0.00850 0.00000 0.00642 0.00642 2.07994 R20 5.07995 0.02943 0.00000 0.13570 0.13575 5.21569 R21 2.06543 0.00874 0.00000 0.01034 0.01034 2.07577 R22 3.15487 -0.01594 0.00000 0.10146 0.10216 3.25703 R23 2.07903 0.00675 0.00000 -0.00370 -0.00370 2.07533 R24 2.69210 0.04428 0.00000 0.02223 0.02476 2.71686 R25 2.13318 0.00778 0.00000 -0.00072 -0.00072 2.13246 A1 2.09240 -0.00009 0.00000 -0.00568 -0.00548 2.08692 A2 2.08742 -0.00014 0.00000 0.01231 0.01252 2.09994 A3 2.10331 0.00020 0.00000 -0.00660 -0.00701 2.09631 A4 2.07396 -0.00048 0.00000 -0.02264 -0.02320 2.05077 A5 2.08582 0.00033 0.00000 0.03990 0.04025 2.12608 A6 2.11233 0.00006 0.00000 -0.01190 -0.01231 2.10002 A7 1.81980 -0.00219 0.00000 0.01306 0.01250 1.83229 A8 1.93494 0.00565 0.00000 -0.02069 -0.02121 1.91373 A9 1.93375 0.00206 0.00000 0.01640 0.01747 1.95123 A10 2.03341 -0.00900 0.00000 0.05821 0.05913 2.09254 A11 1.85958 0.00696 0.00000 -0.10329 -0.10366 1.75593 A12 1.88079 -0.00302 0.00000 0.03254 0.03205 1.91284 A13 1.91878 -0.00506 0.00000 -0.00547 -0.00574 1.91304 A14 1.88750 0.00335 0.00000 -0.00092 -0.00090 1.88660 A15 1.97491 0.00401 0.00000 0.01165 0.01176 1.98667 A16 1.90736 -0.00028 0.00000 -0.00872 -0.00867 1.89869 A17 1.91778 0.00113 0.00000 -0.00855 -0.00778 1.91000 A18 1.85540 -0.00311 0.00000 0.01201 0.01112 1.86652 A19 1.88303 0.01094 0.00000 0.00170 0.00135 1.88438 A20 2.02603 -0.00686 0.00000 -0.01966 -0.02035 2.00568 A21 1.90753 -0.00112 0.00000 0.00339 0.00474 1.91227 A22 2.34809 0.00791 0.00000 0.01605 0.01538 2.36348 A23 2.08090 -0.00403 0.00000 -0.01139 -0.01183 2.06906 A24 1.90756 -0.00220 0.00000 -0.00130 -0.00053 1.90703 A25 2.29465 0.00625 0.00000 0.01288 0.01244 2.30709 A26 2.16729 0.00390 0.00000 -0.04601 -0.04746 2.11983 A27 1.96865 0.01051 0.00000 0.01775 0.01345 1.98209 A28 1.31661 -0.00815 0.00000 -0.00373 -0.00368 1.31293 A29 2.07487 -0.01525 0.00000 0.02916 0.03551 2.11037 A30 1.12009 0.01838 0.00000 0.02399 0.02655 1.14664 A31 2.77191 -0.00836 0.00000 -0.08683 -0.08749 2.68441 A32 2.01661 -0.00291 0.00000 -0.01022 -0.01091 2.00570 A33 1.99441 0.00375 0.00000 0.01288 0.01177 2.00618 A34 1.56843 0.00435 0.00000 -0.00005 -0.00023 1.56820 A35 1.91929 -0.00756 0.00000 0.02880 0.02924 1.94853 A36 1.74550 0.02515 0.00000 0.03296 0.03460 1.78010 A37 2.19596 -0.02028 0.00000 -0.07390 -0.07431 2.12165 A38 2.29293 0.00538 0.00000 -0.05966 -0.06094 2.23199 A39 1.78798 0.00776 0.00000 0.07435 0.07407 1.86206 A40 1.86208 -0.00421 0.00000 -0.00012 -0.00172 1.86036 A41 1.81430 -0.00969 0.00000 -0.02187 -0.02047 1.79383 A42 1.73551 -0.00649 0.00000 -0.00723 -0.00795 1.72756 A43 1.97243 0.00934 0.00000 0.01964 0.01905 1.99148 A44 2.07815 0.00838 0.00000 -0.04457 -0.04622 2.03193 A45 1.85980 -0.00392 0.00000 -0.00453 -0.00482 1.85498 A46 1.82430 0.00114 0.00000 0.04539 0.04523 1.86953 A47 2.02191 -0.01048 0.00000 -0.00192 -0.00208 2.01983 A48 1.90587 -0.00774 0.00000 -0.01156 -0.01104 1.89483 A49 1.73275 0.01497 0.00000 0.03726 0.03699 1.76974 D1 -0.13444 0.00361 0.00000 0.00634 0.00586 -0.12858 D2 -3.11841 0.00430 0.00000 -0.03041 -0.03145 3.13332 D3 3.01840 0.00709 0.00000 0.00265 0.00212 3.02052 D4 0.03443 0.00778 0.00000 -0.03409 -0.03519 -0.00076 D5 2.90456 -0.01201 0.00000 -0.01469 -0.01590 2.88866 D6 0.65135 -0.00174 0.00000 -0.05984 -0.06046 0.59089 D7 -1.61513 0.01781 0.00000 0.02101 0.02132 -1.59381 D8 -0.24825 -0.01548 0.00000 -0.01113 -0.01225 -0.26050 D9 -2.50146 -0.00521 0.00000 -0.05628 -0.05681 -2.55827 D10 1.51525 0.01434 0.00000 0.02457 0.02497 1.54022 D11 -0.29211 0.00859 0.00000 0.09616 0.09550 -0.19661 D12 2.44329 0.00290 0.00000 0.10716 0.10912 2.55241 D13 -1.05850 -0.00682 0.00000 0.01224 0.01231 -1.04618 D14 3.01065 0.00935 0.00000 0.05944 0.05797 3.06863 D15 -0.53713 0.00366 0.00000 0.07044 0.07159 -0.46554 D16 2.24427 -0.00606 0.00000 -0.02448 -0.02521 2.21906 D17 1.16058 -0.00054 0.00000 -0.02020 -0.01991 1.14067 D18 -0.92067 0.00072 0.00000 -0.00593 -0.00565 -0.92631 D19 -2.97116 0.00001 0.00000 -0.02711 -0.02599 -2.99715 D20 -0.91633 0.00435 0.00000 -0.06279 -0.06288 -0.97920 D21 -2.99757 0.00561 0.00000 -0.04853 -0.04861 -3.04619 D22 1.23512 0.00490 0.00000 -0.06970 -0.06895 1.16616 D23 -3.00371 0.00349 0.00000 0.00831 0.00915 -2.99456 D24 1.19822 0.00475 0.00000 0.02257 0.02342 1.22164 D25 -0.85227 0.00404 0.00000 0.00140 0.00308 -0.84919 D26 2.82099 -0.00837 0.00000 -0.07869 -0.07729 2.74369 D27 0.10843 -0.00818 0.00000 -0.08644 -0.08527 0.02316 D28 -2.62059 -0.00277 0.00000 0.00480 0.00302 -2.61756 D29 -1.49313 -0.00620 0.00000 -0.11093 -0.10926 -1.60239 D30 2.07749 -0.00602 0.00000 -0.11868 -0.11723 1.96026 D31 -0.65152 -0.00061 0.00000 -0.02744 -0.02894 -0.68046 D32 0.70136 -0.01464 0.00000 -0.08407 -0.08329 0.61807 D33 -2.01120 -0.01445 0.00000 -0.09182 -0.09127 -2.10247 D34 1.54297 -0.00904 0.00000 -0.00058 -0.00297 1.54000 D35 0.68158 0.01231 0.00000 0.02077 0.02122 0.70281 D36 2.97102 0.00784 0.00000 0.05740 0.05672 3.02774 D37 -0.97099 -0.00440 0.00000 0.00675 0.00710 -0.96389 D38 2.83358 0.00943 0.00000 0.01556 0.01626 2.84984 D39 -1.16017 0.00497 0.00000 0.05219 0.05176 -1.10842 D40 1.18101 -0.00727 0.00000 0.00155 0.00213 1.18314 D41 -1.38761 0.00794 0.00000 0.00754 0.00814 -1.37948 D42 0.90182 0.00347 0.00000 0.04417 0.04363 0.94545 D43 -3.04018 -0.00876 0.00000 -0.00648 -0.00599 -3.04617 D44 -3.02328 0.00599 0.00000 0.01766 0.01781 -3.00547 D45 0.06756 0.00503 0.00000 0.01468 0.01485 0.08241 D46 3.05994 -0.00790 0.00000 -0.02534 -0.02495 3.03499 D47 -0.09360 -0.00563 0.00000 -0.01048 -0.01045 -0.10405 D48 -2.09869 0.00833 0.00000 0.04889 0.04795 -2.05074 D49 2.06285 0.01002 0.00000 0.04367 0.04514 2.10799 D50 -0.01328 -0.00233 0.00000 -0.01292 -0.01307 -0.02635 D51 0.97894 0.00639 0.00000 0.04350 0.04249 1.02144 D52 -1.14270 0.00808 0.00000 0.03829 0.03968 -1.10302 D53 3.06436 -0.00427 0.00000 -0.01830 -0.01853 3.04583 D54 2.41194 -0.00842 0.00000 -0.04692 -0.04568 2.36625 D55 0.08562 0.00333 0.00000 0.00218 0.00211 0.08773 D56 -1.73869 -0.01220 0.00000 -0.05418 -0.05471 -1.79341 D57 -0.74357 -0.00589 0.00000 -0.02987 -0.02874 -0.77231 D58 -3.06988 0.00586 0.00000 0.01923 0.01906 -3.05083 D59 1.38899 -0.00966 0.00000 -0.03713 -0.03777 1.35122 D60 -3.01707 -0.00702 0.00000 -0.08798 -0.08728 -3.10435 D61 -0.90559 -0.00188 0.00000 -0.04627 -0.04617 -0.95175 D62 1.13156 0.00281 0.00000 -0.03455 -0.03474 1.09682 D63 0.81567 -0.00332 0.00000 0.00037 0.00105 0.81672 D64 2.92715 0.00182 0.00000 0.04208 0.04217 2.96932 D65 -1.31888 0.00651 0.00000 0.05380 0.05359 -1.26529 D66 -0.99356 -0.00665 0.00000 -0.13009 -0.12786 -1.12142 D67 1.11792 -0.00151 0.00000 -0.08838 -0.08674 1.03118 D68 -3.12812 0.00318 0.00000 -0.07666 -0.07532 3.07975 D69 2.99517 0.00725 0.00000 0.05876 0.05802 3.05319 D70 -1.03359 -0.00154 0.00000 0.00147 0.00167 -1.03192 D71 0.90377 0.00618 0.00000 0.03921 0.03930 0.94306 D72 -1.26446 0.00723 0.00000 0.05108 0.04995 -1.21451 D73 0.98996 -0.00156 0.00000 -0.00621 -0.00640 0.98357 D74 2.92732 0.00616 0.00000 0.03153 0.03123 2.95855 D75 0.89473 0.00725 0.00000 0.07305 0.07168 0.96642 D76 -3.13403 -0.00153 0.00000 0.01575 0.01534 -3.11869 D77 -1.19667 0.00618 0.00000 0.05349 0.05297 -1.14371 D78 -0.04176 -0.00063 0.00000 0.00640 0.00660 -0.03517 D79 -2.39819 0.00070 0.00000 0.07647 0.07762 -2.32057 D80 1.84812 0.00504 0.00000 0.06778 0.06831 1.91643 D81 2.37612 -0.00082 0.00000 -0.06986 -0.07099 2.30513 D82 0.01970 0.00051 0.00000 0.00021 0.00004 0.01973 D83 -2.01718 0.00485 0.00000 -0.00848 -0.00928 -2.02646 D84 -1.99345 -0.01207 0.00000 -0.09192 -0.09226 -2.08571 D85 1.93331 -0.01073 0.00000 -0.02185 -0.02123 1.91208 D86 -0.10356 -0.00640 0.00000 -0.03055 -0.03055 -0.13411 Item Value Threshold Converged? Maximum Force 0.044282 0.000450 NO RMS Force 0.009120 0.000300 NO Maximum Displacement 0.240539 0.001800 NO RMS Displacement 0.040034 0.001200 NO Predicted change in Energy=-2.478378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.342785 2.281075 -0.449049 2 1 0 -5.750639 3.262857 -0.720074 3 6 0 -4.269575 2.198591 0.487504 4 1 0 -3.805522 3.141766 0.812851 5 6 0 -4.392602 -0.281115 0.515549 6 1 0 -3.665306 -1.134806 0.522149 7 1 0 -5.016284 -0.434241 1.400538 8 6 0 -5.034261 -0.170805 -0.848075 9 1 0 -5.653735 -1.076579 -1.044435 10 1 0 -4.218308 -0.119128 -1.613236 11 8 0 -8.095965 -0.793125 1.441363 12 6 0 -7.075794 -0.253730 2.289616 13 6 0 -8.013822 -0.152658 0.212129 14 8 0 -6.935003 -0.831927 3.357707 15 8 0 -8.726606 -0.545687 -0.700372 16 6 0 -3.736030 1.005767 0.862982 17 1 0 -2.655689 1.052070 1.068314 18 6 0 -5.892128 1.080164 -1.026979 19 1 0 -6.246295 1.183966 -2.061570 20 6 0 -6.392100 0.851116 1.597229 21 1 0 -6.523763 1.744497 2.222223 22 6 0 -6.991415 0.952515 0.294339 23 1 0 -7.558773 1.923761 0.384807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097131 0.000000 3 C 1.426784 2.187341 0.000000 4 H 2.167108 2.479517 1.100352 0.000000 5 C 2.897949 3.991337 2.482914 3.485565 0.000000 6 H 3.927518 5.023064 3.387901 4.288733 1.121513 7 H 3.301593 4.324906 2.884963 3.820882 1.093450 8 C 2.503222 3.509931 2.825341 3.904049 1.511081 9 H 3.424181 4.352621 3.871624 4.965867 2.157954 10 H 2.894953 3.818849 3.128507 4.085305 2.142041 11 O 4.539203 5.159783 4.949896 5.855450 3.851516 12 C 4.114468 4.814630 4.139608 4.940132 3.216765 13 C 3.673507 4.201992 4.429851 5.378093 3.636178 14 O 5.168881 5.899006 4.952435 5.662171 3.852928 15 O 4.416333 4.833402 5.367237 6.332790 4.509107 16 C 2.435056 3.414553 1.359590 2.137717 1.485887 17 H 3.321645 4.202931 2.063124 2.398792 2.258274 18 C 1.441516 2.208701 2.485400 3.462528 2.545791 19 H 2.149466 2.523306 3.381518 4.248841 3.496309 20 C 2.707970 3.405564 2.748143 3.542980 2.539679 21 H 2.969566 3.400037 2.880420 3.365639 3.399660 22 C 2.244032 2.811804 2.999739 3.900204 2.885239 23 H 2.394492 2.506649 3.302257 3.969087 3.860467 6 7 8 9 10 6 H 0.000000 7 H 1.757128 0.000000 8 C 2.163527 2.264064 0.000000 9 H 2.532079 2.607074 1.114779 0.000000 10 H 2.428431 3.133511 1.119786 1.816782 0.000000 11 O 4.537889 3.100790 3.873350 3.496287 4.982075 12 C 3.941022 2.250472 3.744308 3.716883 4.838966 13 C 4.468816 3.236794 3.162617 2.828885 4.211770 14 O 4.338553 2.769503 4.662457 4.591334 5.709534 15 O 5.240073 4.265294 3.714265 3.137317 4.619526 16 C 2.168691 2.000409 2.448967 3.413501 2.762179 17 H 2.469828 2.809253 3.290225 4.240653 3.317257 18 C 3.502089 2.992218 1.527372 2.169948 2.140951 19 H 4.325946 4.014687 2.185635 2.548677 2.451896 20 C 3.540492 1.893066 2.977845 3.352548 3.996727 21 H 4.399024 2.773907 3.913276 4.403007 4.847574 22 C 3.933422 2.654791 2.529310 2.774694 3.532334 23 H 4.953057 3.613327 3.504335 3.830658 4.395939 11 12 13 14 15 11 O 0.000000 12 C 1.432212 0.000000 13 C 1.388511 2.281680 0.000000 14 O 2.240917 1.222682 3.394100 0.000000 15 O 2.246322 3.427893 1.222780 4.445197 0.000000 16 C 4.751796 3.843909 4.479404 4.453560 5.454991 17 H 5.756780 4.768020 5.558238 5.206082 6.522048 18 C 3.802476 3.765653 2.748968 4.895830 3.283950 19 H 4.427268 4.657022 3.174967 5.822946 3.316097 20 C 2.372969 1.472250 2.357127 2.495327 3.560892 21 H 3.085626 2.074173 3.140056 2.845418 4.317294 22 C 2.362828 2.333084 1.507806 3.545651 2.498989 23 H 2.964179 2.933093 2.132698 4.101346 2.939324 16 17 18 19 20 16 C 0.000000 17 H 1.100656 0.000000 18 C 2.868143 3.855591 0.000000 19 H 3.858262 4.765084 1.098448 0.000000 20 C 2.760026 3.779008 2.681213 3.676800 0.000000 21 H 3.188216 4.095481 3.376036 4.329211 1.098218 22 C 3.305106 4.405392 1.723545 2.481749 1.437701 23 H 3.960395 5.026655 2.341474 2.873091 1.995410 21 22 23 21 H 0.000000 22 C 2.136041 0.000000 23 H 2.116478 1.128449 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 -1.922259 0.827751 -1.025483 2 1 0 -2.119312 1.362561 -1.962950 3 6 0 -2.476810 -0.471654 -0.826152 4 1 0 -3.189838 -0.840678 -1.578607 5 6 0 -1.231179 -0.752614 1.303244 6 1 0 -1.442189 -1.165553 2.324394 7 1 0 -0.361291 -1.311018 0.946715 8 6 0 -1.183724 0.756448 1.365250 9 1 0 -0.317678 1.078208 1.989083 10 1 0 -2.128595 1.114580 1.847827 11 8 0 2.372308 -0.115893 0.101725 12 6 0 1.549099 -1.236796 -0.240520 13 6 0 1.619222 1.037595 -0.072315 14 8 0 2.037271 -2.329681 0.008966 15 8 0 2.099826 2.107136 0.274517 16 6 0 -2.254232 -1.178831 0.313516 17 1 0 -3.106730 -1.805969 0.615820 18 6 0 -1.101028 1.427986 -0.004079 19 1 0 -1.184345 2.520429 0.074758 20 6 0 0.255343 -0.759224 -0.755925 21 1 0 0.155114 -1.157695 -1.774384 22 6 0 0.291088 0.676428 -0.688025 23 1 0 0.346494 0.950101 -1.781382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2833661 0.7706434 0.6038248 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0201110538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003900 0.000477 -0.002852 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.520613294175E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0011 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 0.038749359 0.006529650 0.005454225 2 1 -0.000215510 0.001520967 -0.001815213 3 6 -0.024690369 0.020855046 -0.026807843 4 1 -0.000920860 0.001949770 0.002089468 5 6 0.036486389 0.001113267 -0.008221861 6 1 0.003879349 -0.000514460 -0.004256647 7 1 -0.013880527 -0.019793799 0.007639403 8 6 -0.005100384 0.005376702 -0.004722034 9 1 -0.002499205 -0.002763724 -0.000796608 10 1 0.001529404 -0.002481315 -0.003832978 11 8 0.001331615 -0.001601362 -0.002526371 12 6 0.011994424 -0.009611417 -0.002233729 13 6 0.007090883 -0.011973153 -0.007102035 14 8 -0.005176405 0.000764052 -0.001135443 15 8 -0.000804598 0.000782459 0.003858926 16 6 0.009280530 -0.002070107 -0.025783567 17 1 0.000118625 -0.009243826 0.022583230 18 6 -0.000934772 -0.010572467 0.060412769 19 1 -0.017357273 -0.001761681 0.000503529 20 6 -0.038361365 0.003167194 0.040155319 21 1 0.025617971 0.006988205 0.002745344 22 6 -0.021323808 0.020888637 -0.032135066 23 1 -0.004813475 0.002451361 -0.024072817 ------------------------------------------------------------------- Cartesian Forces: Max 0.060412769 RMS 0.016079814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027278448 RMS 0.007315910 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12435 -0.00993 -0.00026 0.00245 0.00525 Eigenvalues --- 0.00852 0.00913 0.01091 0.01259 0.01322 Eigenvalues --- 0.01506 0.01711 0.01832 0.02319 0.02887 Eigenvalues --- 0.03098 0.03571 0.03813 0.04132 0.04289 Eigenvalues --- 0.05034 0.05367 0.05640 0.05919 0.06532 Eigenvalues --- 0.07004 0.07198 0.08396 0.08940 0.09876 Eigenvalues --- 0.10825 0.11224 0.11358 0.14651 0.16007 Eigenvalues --- 0.16630 0.16984 0.20253 0.22550 0.23971 Eigenvalues --- 0.26643 0.30088 0.31496 0.32614 0.34238 Eigenvalues --- 0.37317 0.37809 0.40100 0.40311 0.40581 Eigenvalues --- 0.40736 0.41878 0.42907 0.45396 0.47448 Eigenvalues --- 0.47795 0.48905 0.62200 0.65920 0.79651 Eigenvalues --- 0.99737 0.99934 1.17989 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D8 D35 1 0.65002 0.30884 0.25328 0.21198 -0.17837 R3 D3 D41 D5 D11 1 -0.17401 -0.12097 -0.11891 0.11599 -0.11595 RFO step: Lambda0=1.653676394D-02 Lambda=-4.97926803D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.02471632 RMS(Int)= 0.00229692 Iteration 2 RMS(Cart)= 0.00169617 RMS(Int)= 0.00095387 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00095385 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00095385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07328 0.00189 0.00000 0.00237 0.00237 2.07565 R2 2.69623 -0.02333 0.00000 0.03287 0.03160 2.72783 R3 2.72407 0.01276 0.00000 -0.03526 -0.03645 2.68762 R4 2.07936 0.00190 0.00000 -0.00040 -0.00040 2.07897 R5 2.56925 0.02300 0.00000 -0.00779 -0.00789 2.56136 R6 2.11935 0.00288 0.00000 -0.00083 -0.00083 2.11852 R7 2.06632 0.01687 0.00000 0.03001 0.03001 2.09633 R8 2.85553 -0.00297 0.00000 0.00910 0.00923 2.86476 R9 2.80792 0.00251 0.00000 -0.01613 -0.01613 2.79179 R10 2.10663 0.00377 0.00000 0.00395 0.00395 2.11058 R11 2.11609 0.00362 0.00000 0.00632 0.00632 2.12241 R12 2.88631 0.00555 0.00000 -0.03285 -0.03254 2.85378 R13 2.70649 0.00471 0.00000 0.01171 0.01101 2.71749 R14 2.62391 0.00219 0.00000 -0.00004 -0.00093 2.62298 R15 2.31053 -0.00195 0.00000 -0.00004 -0.00004 2.31049 R16 2.78215 0.00125 0.00000 -0.01987 -0.01943 2.76272 R17 2.31072 -0.00266 0.00000 -0.00007 -0.00007 2.31065 R18 2.84934 0.00218 0.00000 0.00082 0.00093 2.85028 R19 2.07994 0.00394 0.00000 0.00422 0.00422 2.08416 R20 5.21569 0.02003 0.00000 0.15213 0.15271 5.36840 R21 2.07577 0.00496 0.00000 0.00779 0.00779 2.08356 R22 3.25703 -0.02130 0.00000 0.13298 0.13298 3.39001 R23 2.07533 0.00418 0.00000 -0.00540 -0.00540 2.06993 R24 2.71686 0.02728 0.00000 0.00051 0.00243 2.71929 R25 2.13246 0.00260 0.00000 -0.00863 -0.00863 2.12383 A1 2.08692 -0.00017 0.00000 -0.00509 -0.00491 2.08200 A2 2.09994 -0.00141 0.00000 0.01334 0.01351 2.11345 A3 2.09631 0.00156 0.00000 -0.00821 -0.00858 2.08773 A4 2.05077 0.00137 0.00000 -0.00115 -0.00156 2.04921 A5 2.12608 -0.00255 0.00000 -0.01710 -0.01630 2.10978 A6 2.10002 0.00128 0.00000 0.01679 0.01633 2.11635 A7 1.83229 -0.00175 0.00000 0.02150 0.02098 1.85328 A8 1.91373 0.00665 0.00000 0.01445 0.01470 1.92843 A9 1.95123 0.00045 0.00000 -0.00211 -0.00204 1.94918 A10 2.09254 -0.01286 0.00000 -0.07310 -0.07294 2.01961 A11 1.75593 0.01161 0.00000 0.05058 0.05022 1.80615 A12 1.91284 -0.00369 0.00000 -0.00810 -0.00832 1.90452 A13 1.91304 -0.00402 0.00000 0.00690 0.00688 1.91992 A14 1.88660 0.00396 0.00000 -0.00520 -0.00510 1.88150 A15 1.98667 0.00144 0.00000 0.00284 0.00253 1.98920 A16 1.89869 -0.00062 0.00000 -0.00612 -0.00612 1.89257 A17 1.91000 0.00267 0.00000 0.00837 0.00847 1.91847 A18 1.86652 -0.00345 0.00000 -0.00786 -0.00786 1.85866 A19 1.88438 0.00695 0.00000 0.00139 0.00103 1.88541 A20 2.00568 -0.00369 0.00000 -0.00841 -0.00896 1.99672 A21 1.91227 -0.00191 0.00000 -0.00609 -0.00501 1.90726 A22 2.36348 0.00552 0.00000 0.01445 0.01392 2.37740 A23 2.06906 -0.00188 0.00000 -0.00075 -0.00102 2.06804 A24 1.90703 -0.00110 0.00000 -0.00316 -0.00262 1.90441 A25 2.30709 0.00298 0.00000 0.00391 0.00364 2.31073 A26 2.11983 0.00537 0.00000 0.01272 0.01145 2.13127 A27 1.98209 0.00659 0.00000 0.00761 -0.00124 1.98085 A28 1.31293 -0.00523 0.00000 -0.02480 -0.02689 1.28604 A29 2.11037 -0.01140 0.00000 0.02832 0.02997 2.14034 A30 1.14664 0.01337 0.00000 0.01403 0.01515 1.16179 A31 2.68441 -0.00691 0.00000 -0.09663 -0.09656 2.58785 A32 2.00570 -0.00163 0.00000 0.02993 0.02986 2.03556 A33 2.00618 0.00227 0.00000 0.01081 0.00820 2.01438 A34 1.56820 0.00483 0.00000 -0.02759 -0.02897 1.53923 A35 1.94853 -0.00569 0.00000 0.02322 0.02245 1.97098 A36 1.78010 0.01928 0.00000 0.01729 0.01838 1.79848 A37 2.12165 -0.01654 0.00000 -0.06468 -0.06444 2.05721 A38 2.23199 0.00164 0.00000 -0.03577 -0.03665 2.19534 A39 1.86206 0.00658 0.00000 0.05758 0.05670 1.91876 A40 1.86036 -0.00164 0.00000 0.01030 0.00900 1.86936 A41 1.79383 -0.00778 0.00000 -0.03245 -0.03159 1.76223 A42 1.72756 -0.00504 0.00000 -0.02349 -0.02295 1.70460 A43 1.99148 0.00709 0.00000 0.02382 0.02246 2.01394 A44 2.03193 0.00352 0.00000 -0.03202 -0.03325 1.99869 A45 1.85498 -0.00273 0.00000 -0.00409 -0.00420 1.85078 A46 1.86953 0.00225 0.00000 0.04346 0.04254 1.91207 A47 2.01983 -0.00627 0.00000 -0.00980 -0.00996 2.00986 A48 1.89483 -0.00734 0.00000 -0.03527 -0.03460 1.86022 A49 1.76974 0.01242 0.00000 0.05426 0.05374 1.82348 D1 -0.12858 0.00333 0.00000 0.00468 0.00474 -0.12385 D2 3.13332 0.00228 0.00000 0.01719 0.01713 -3.13273 D3 3.02052 0.00696 0.00000 -0.00060 -0.00027 3.02025 D4 -0.00076 0.00591 0.00000 0.01191 0.01212 0.01136 D5 2.88866 -0.00941 0.00000 0.02188 0.02209 2.91075 D6 0.59089 -0.00146 0.00000 -0.05544 -0.05583 0.53506 D7 -1.59381 0.01408 0.00000 0.03106 0.03124 -1.56257 D8 -0.26050 -0.01306 0.00000 0.02712 0.02711 -0.23339 D9 -2.55827 -0.00511 0.00000 -0.05020 -0.05081 -2.60908 D10 1.54022 0.01043 0.00000 0.03630 0.03626 1.57647 D11 -0.19661 0.00663 0.00000 -0.04988 -0.05005 -0.24666 D12 2.55241 0.00546 0.00000 0.08482 0.08504 2.63745 D13 -1.04618 -0.00280 0.00000 -0.03325 -0.03308 -1.07927 D14 3.06863 0.00555 0.00000 -0.03572 -0.03585 3.03278 D15 -0.46554 0.00439 0.00000 0.09898 0.09924 -0.36630 D16 2.21906 -0.00387 0.00000 -0.01909 -0.01889 2.20017 D17 1.14067 -0.00051 0.00000 -0.00063 -0.00061 1.14006 D18 -0.92631 0.00020 0.00000 0.00586 0.00587 -0.92045 D19 -2.99715 0.00094 0.00000 0.01752 0.01763 -2.97952 D20 -0.97920 0.00590 0.00000 0.01296 0.01300 -0.96620 D21 -3.04619 0.00661 0.00000 0.01945 0.01947 -3.02671 D22 1.16616 0.00735 0.00000 0.03110 0.03123 1.19740 D23 -2.99456 0.00199 0.00000 0.00091 0.00097 -2.99359 D24 1.22164 0.00270 0.00000 0.00740 0.00744 1.22908 D25 -0.84919 0.00344 0.00000 0.01905 0.01920 -0.82999 D26 2.74369 -0.00466 0.00000 0.04289 0.04319 2.78688 D27 0.02316 -0.00774 0.00000 -0.09669 -0.09688 -0.07372 D28 -2.61756 -0.00351 0.00000 0.00663 0.00595 -2.61161 D29 -1.60239 -0.00068 0.00000 0.09182 0.09254 -1.50985 D30 1.96026 -0.00376 0.00000 -0.04776 -0.04753 1.91273 D31 -0.68046 0.00047 0.00000 0.05556 0.05530 -0.62516 D32 0.61807 -0.01082 0.00000 0.03159 0.03170 0.64977 D33 -2.10247 -0.01391 0.00000 -0.10799 -0.10837 -2.21083 D34 1.54000 -0.00968 0.00000 -0.00467 -0.00554 1.53446 D35 0.70281 0.01066 0.00000 -0.03869 -0.03909 0.66372 D36 3.02774 0.00666 0.00000 0.03007 0.03007 3.05781 D37 -0.96389 -0.00379 0.00000 -0.02359 -0.02320 -0.98709 D38 2.84984 0.00846 0.00000 -0.02137 -0.02174 2.82810 D39 -1.10842 0.00446 0.00000 0.04739 0.04742 -1.06099 D40 1.18314 -0.00599 0.00000 -0.00627 -0.00585 1.17729 D41 -1.37948 0.00721 0.00000 -0.02859 -0.02894 -1.40842 D42 0.94545 0.00321 0.00000 0.04017 0.04022 0.98567 D43 -3.04617 -0.00724 0.00000 -0.01349 -0.01306 -3.05923 D44 -3.00547 0.00459 0.00000 0.01696 0.01718 -2.98829 D45 0.08241 0.00374 0.00000 0.01686 0.01702 0.09943 D46 3.03499 -0.00582 0.00000 -0.01736 -0.01739 3.01760 D47 -0.10405 -0.00420 0.00000 -0.01524 -0.01534 -0.11938 D48 -2.05074 0.00612 0.00000 0.03763 0.03711 -2.01363 D49 2.10799 0.00932 0.00000 0.05332 0.05450 2.16248 D50 -0.02635 -0.00170 0.00000 -0.01149 -0.01162 -0.03797 D51 1.02144 0.00451 0.00000 0.03623 0.03560 1.05703 D52 -1.10302 0.00771 0.00000 0.05192 0.05298 -1.05004 D53 3.04583 -0.00331 0.00000 -0.01290 -0.01313 3.03269 D54 2.36625 -0.00574 0.00000 -0.03523 -0.03448 2.33177 D55 0.08773 0.00253 0.00000 0.00791 0.00796 0.09569 D56 -1.79341 -0.01119 0.00000 -0.06889 -0.06953 -1.86293 D57 -0.77231 -0.00381 0.00000 -0.03271 -0.03202 -0.80433 D58 -3.05083 0.00445 0.00000 0.01043 0.01041 -3.04042 D59 1.35122 -0.00926 0.00000 -0.06637 -0.06707 1.28415 D60 -3.10435 -0.00342 0.00000 -0.00834 -0.00837 -3.11272 D61 -0.95175 -0.00075 0.00000 0.01434 0.01371 -0.93804 D62 1.09682 0.00282 0.00000 0.02226 0.02160 1.11842 D63 0.81672 -0.00445 0.00000 -0.03674 -0.03620 0.78052 D64 2.96932 -0.00177 0.00000 -0.01405 -0.01413 2.95520 D65 -1.26529 0.00180 0.00000 -0.00614 -0.00624 -1.27153 D66 -1.12142 -0.00314 0.00000 -0.10074 -0.09850 -1.21992 D67 1.03118 -0.00046 0.00000 -0.07805 -0.07642 0.95476 D68 3.07975 0.00310 0.00000 -0.07014 -0.06853 3.01121 D69 3.05319 0.00519 0.00000 0.02190 0.02169 3.07487 D70 -1.03192 -0.00150 0.00000 -0.02414 -0.02355 -1.05546 D71 0.94306 0.00553 0.00000 0.01445 0.01460 0.95766 D72 -1.21451 0.00654 0.00000 0.04789 0.04713 -1.16739 D73 0.98357 -0.00014 0.00000 0.00184 0.00189 0.98546 D74 2.95855 0.00689 0.00000 0.04043 0.04003 2.99858 D75 0.96642 0.00472 0.00000 0.05047 0.04947 1.01588 D76 -3.11869 -0.00196 0.00000 0.00443 0.00423 -3.11446 D77 -1.14371 0.00507 0.00000 0.04301 0.04238 -1.10133 D78 -0.03517 -0.00049 0.00000 0.00224 0.00236 -0.03281 D79 -2.32057 0.00216 0.00000 0.05768 0.05831 -2.26225 D80 1.91643 0.00597 0.00000 0.06987 0.07039 1.98682 D81 2.30513 -0.00229 0.00000 -0.04737 -0.04800 2.25713 D82 0.01973 0.00036 0.00000 0.00806 0.00795 0.02768 D83 -2.02646 0.00417 0.00000 0.02026 0.02002 -2.00643 D84 -2.08571 -0.01157 0.00000 -0.08916 -0.08950 -2.17521 D85 1.91208 -0.00892 0.00000 -0.03373 -0.03355 1.87853 D86 -0.13411 -0.00510 0.00000 -0.02153 -0.02148 -0.15558 Item Value Threshold Converged? Maximum Force 0.027278 0.000450 NO RMS Force 0.007316 0.000300 NO Maximum Displacement 0.094215 0.001800 NO RMS Displacement 0.024934 0.001200 NO Predicted change in Energy=-1.598800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.345793 2.267259 -0.455445 2 1 0 -5.764231 3.249311 -0.714170 3 6 0 -4.260059 2.189789 0.492653 4 1 0 -3.814060 3.137052 0.830427 5 6 0 -4.367186 -0.287532 0.500228 6 1 0 -3.638242 -1.139170 0.512644 7 1 0 -5.052214 -0.454344 1.356686 8 6 0 -5.028853 -0.175128 -0.859077 9 1 0 -5.655523 -1.078655 -1.054836 10 1 0 -4.216774 -0.131479 -1.633707 11 8 0 -8.091291 -0.799460 1.446904 12 6 0 -7.079590 -0.246078 2.306076 13 6 0 -8.014843 -0.152495 0.221264 14 8 0 -6.929303 -0.845802 3.360893 15 8 0 -8.704399 -0.565386 -0.700221 16 6 0 -3.712696 0.995871 0.827469 17 1 0 -2.651056 1.064958 1.118171 18 6 0 -5.858105 1.074460 -1.036388 19 1 0 -6.262061 1.180715 -2.056778 20 6 0 -6.435163 0.878940 1.630499 21 1 0 -6.508302 1.778726 2.250861 22 6 0 -7.025760 0.981732 0.322329 23 1 0 -7.576896 1.961060 0.339030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098387 0.000000 3 C 1.443506 2.200350 0.000000 4 H 2.180874 2.490291 1.100143 0.000000 5 C 2.897919 3.991961 2.479647 3.484645 0.000000 6 H 3.931499 5.028286 3.386594 4.291616 1.121072 7 H 3.282854 4.302612 2.892317 3.835114 1.109328 8 C 2.495721 3.505504 2.830379 3.911608 1.515964 9 H 3.413260 4.342713 3.876179 4.971658 2.168850 10 H 2.901194 3.830132 3.148264 4.113080 2.144913 11 O 4.534474 5.145677 4.952226 5.845585 3.876496 12 C 4.116906 4.803103 4.143875 4.928163 3.258825 13 C 3.665648 4.184803 4.433774 5.370175 3.660800 14 O 5.173305 5.893511 4.956458 5.654301 3.880659 15 O 4.400458 4.816294 5.363403 6.321894 4.508846 16 C 2.435015 3.415177 1.355414 2.143581 1.477351 17 H 3.344159 4.221460 2.060438 2.393522 2.270724 18 C 1.422227 2.200594 2.477030 3.452160 2.537528 19 H 2.141120 2.515854 3.394973 4.260976 3.504935 20 C 2.732273 3.400923 2.782822 3.550967 2.629582 21 H 2.985663 3.392296 2.883550 3.334909 3.452320 22 C 2.253842 2.794226 3.022832 3.901101 2.951389 23 H 2.388048 2.460605 3.328262 3.972828 3.922294 6 7 8 9 10 6 H 0.000000 7 H 1.783454 0.000000 8 C 2.178255 2.233409 0.000000 9 H 2.555402 2.563042 1.116870 0.000000 10 H 2.440689 3.121642 1.123133 1.817204 0.000000 11 O 4.562663 3.059940 3.884053 3.502801 4.994821 12 C 3.982071 2.248326 3.772102 3.743912 4.871420 13 C 4.495895 3.187078 3.175498 2.837709 4.226900 14 O 4.362301 2.773725 4.676501 4.601673 5.728359 15 O 5.240822 4.193048 3.699618 3.112047 4.604177 16 C 2.159411 2.043894 2.438840 3.409003 2.753615 17 H 2.489855 2.851443 3.331853 4.282973 3.384637 18 C 3.496777 2.951865 1.510155 2.162703 2.122509 19 H 4.343756 3.973522 2.189428 2.544902 2.466584 20 C 3.625623 1.940405 3.047418 3.413362 4.073971 21 H 4.446657 2.811822 3.959549 4.451908 4.897943 22 C 4.001216 2.650867 2.592621 2.831842 3.599405 23 H 5.015433 3.639206 3.534301 3.856735 4.422763 11 12 13 14 15 11 O 0.000000 12 C 1.438036 0.000000 13 C 1.388020 2.286897 0.000000 14 O 2.239580 1.222659 3.393573 0.000000 15 O 2.245181 3.432169 1.222743 4.440973 0.000000 16 C 4.772735 3.881326 4.493851 4.489605 5.448711 17 H 5.760233 4.768842 5.572867 5.194632 6.527444 18 C 3.829547 3.795776 2.781839 4.916396 3.302043 19 H 4.420741 4.662465 3.168465 5.822640 3.294560 20 C 2.365057 1.461970 2.354823 2.492624 3.559180 21 H 3.130374 2.104578 3.180966 2.880548 4.361947 22 C 2.360650 2.333595 1.508301 3.547119 2.501401 23 H 3.018684 2.998006 2.161662 4.174866 2.955374 16 17 18 19 20 16 C 0.000000 17 H 1.102888 0.000000 18 C 2.843048 3.863597 0.000000 19 H 3.853869 4.809683 1.102572 0.000000 20 C 2.840838 3.823160 2.735601 3.703652 0.000000 21 H 3.233313 4.082989 3.424143 4.355916 1.095359 22 C 3.351382 4.447284 1.793915 2.506587 1.438986 23 H 4.012755 5.066948 2.373200 2.842117 2.035296 21 22 23 21 H 0.000000 22 C 2.149930 0.000000 23 H 2.197780 1.123883 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 -1.914450 0.816471 -1.030656 2 1 0 -2.097379 1.337465 -1.980159 3 6 0 -2.470116 -0.500491 -0.829280 4 1 0 -3.159353 -0.882225 -1.597099 5 6 0 -1.255116 -0.747642 1.318124 6 1 0 -1.469246 -1.161367 2.337820 7 1 0 -0.331767 -1.252522 0.967221 8 6 0 -1.201208 0.766772 1.360461 9 1 0 -0.335620 1.101028 1.982095 10 1 0 -2.147332 1.130654 1.844059 11 8 0 2.374394 -0.103902 0.118340 12 6 0 1.564937 -1.237198 -0.239945 13 6 0 1.617386 1.043199 -0.075821 14 8 0 2.056725 -2.319635 0.045307 15 8 0 2.075632 2.114237 0.295647 16 6 0 -2.273154 -1.168303 0.333640 17 1 0 -3.089950 -1.865867 0.583859 18 6 0 -1.138240 1.416806 -0.001177 19 1 0 -1.184599 2.517405 0.045697 20 6 0 0.299678 -0.768106 -0.802465 21 1 0 0.154734 -1.193099 -1.801556 22 6 0 0.315706 0.669426 -0.739820 23 1 0 0.333976 0.997320 -1.814652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2742983 0.7635159 0.6018207 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9848550314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002960 0.002771 -0.002757 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.383125507698E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0008 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 0.041481752 0.006986648 0.011226933 2 1 -0.000007106 0.000690682 -0.001071652 3 6 -0.026543892 0.017023016 -0.030834842 4 1 -0.000941123 0.000859642 0.001383326 5 6 0.021666451 -0.001467042 -0.006578808 6 1 0.001829569 -0.000288539 -0.003667487 7 1 -0.003958721 -0.014631352 0.001792703 8 6 0.000271231 -0.001037194 -0.004585196 9 1 -0.001790968 -0.001791603 0.000246267 10 1 0.000686425 -0.003020997 -0.003336359 11 8 0.003059582 -0.001331884 -0.002241754 12 6 0.008158917 -0.011919523 -0.001822807 13 6 0.007984167 -0.010323030 -0.006264122 14 8 -0.004738643 0.001582698 -0.001282819 15 8 -0.000738102 0.001326922 0.003503696 16 6 0.012232336 0.007093352 -0.011520107 17 1 -0.001759751 -0.011540242 0.017024702 18 6 -0.003757604 -0.002777888 0.041222542 19 1 -0.014880024 -0.003023863 0.002715523 20 6 -0.041465845 0.006870005 0.021811170 21 1 0.024605637 0.004466583 0.002043701 22 6 -0.019112711 0.016350246 -0.007907878 23 1 -0.002281578 -0.000096637 -0.021856731 ------------------------------------------------------------------- Cartesian Forces: Max 0.041481752 RMS 0.013136241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027120731 RMS 0.005981661 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12010 -0.00498 -0.00098 0.00336 0.00507 Eigenvalues --- 0.00890 0.00978 0.01173 0.01309 0.01472 Eigenvalues --- 0.01649 0.01708 0.01893 0.02416 0.02716 Eigenvalues --- 0.03468 0.03565 0.03834 0.04121 0.04312 Eigenvalues --- 0.05065 0.05389 0.05590 0.05885 0.06538 Eigenvalues --- 0.07000 0.07235 0.08415 0.08872 0.09850 Eigenvalues --- 0.10791 0.11242 0.11346 0.14615 0.15951 Eigenvalues --- 0.16611 0.17020 0.20339 0.22489 0.23839 Eigenvalues --- 0.26564 0.30206 0.31469 0.32626 0.34223 Eigenvalues --- 0.37264 0.37810 0.40100 0.40310 0.40582 Eigenvalues --- 0.40768 0.41844 0.42916 0.45384 0.47449 Eigenvalues --- 0.47766 0.48904 0.62236 0.66025 0.79820 Eigenvalues --- 0.99736 0.99880 1.17359 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D8 D35 1 0.65206 0.29988 0.23396 0.20768 -0.17586 R3 A10 D12 D3 D41 1 -0.16760 0.12381 -0.12213 -0.11875 -0.11739 RFO step: Lambda0=1.087134966D-02 Lambda=-4.48515493D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.03445130 RMS(Int)= 0.00142913 Iteration 2 RMS(Cart)= 0.00136578 RMS(Int)= 0.00064057 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00064056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07565 0.00087 0.00000 0.00284 0.00284 2.07849 R2 2.72783 -0.02712 0.00000 -0.01237 -0.01299 2.71484 R3 2.68762 0.01358 0.00000 -0.01553 -0.01547 2.67215 R4 2.07897 0.00078 0.00000 0.00238 0.00238 2.08134 R5 2.56136 0.01876 0.00000 -0.01555 -0.01625 2.54511 R6 2.11852 0.00137 0.00000 0.00008 0.00008 2.11859 R7 2.09633 0.00603 0.00000 0.00004 0.00004 2.09636 R8 2.86476 -0.00444 0.00000 0.00411 0.00446 2.86922 R9 2.79179 0.00454 0.00000 0.00305 0.00360 2.79539 R10 2.11058 0.00241 0.00000 0.00251 0.00251 2.11309 R11 2.12241 0.00268 0.00000 0.00335 0.00335 2.12576 R12 2.85378 0.00913 0.00000 -0.01187 -0.01178 2.84200 R13 2.71749 0.00135 0.00000 -0.00004 -0.00108 2.71641 R14 2.62298 0.00018 0.00000 -0.00528 -0.00603 2.61695 R15 2.31049 -0.00247 0.00000 -0.00056 -0.00056 2.30993 R16 2.76272 0.00433 0.00000 0.00018 0.00028 2.76301 R17 2.31065 -0.00267 0.00000 -0.00006 -0.00006 2.31059 R18 2.85028 0.00091 0.00000 -0.00010 0.00042 2.85070 R19 2.08416 0.00207 0.00000 0.00106 0.00106 2.08522 R20 5.36840 0.01914 0.00000 0.18969 0.18953 5.55794 R21 2.08356 0.00265 0.00000 0.00280 0.00280 2.08636 R22 3.39001 -0.01214 0.00000 0.10174 0.10196 3.49197 R23 2.06993 0.00318 0.00000 -0.00754 -0.00754 2.06239 R24 2.71929 0.01218 0.00000 -0.00736 -0.00603 2.71326 R25 2.12383 0.00071 0.00000 -0.01064 -0.01064 2.11319 A1 2.08200 -0.00091 0.00000 -0.01292 -0.01325 2.06875 A2 2.11345 -0.00168 0.00000 -0.00173 -0.00207 2.11138 A3 2.08773 0.00258 0.00000 0.01466 0.01532 2.10304 A4 2.04921 0.00071 0.00000 -0.00615 -0.00615 2.04306 A5 2.10978 -0.00084 0.00000 0.00867 0.00853 2.11831 A6 2.11635 0.00030 0.00000 -0.00155 -0.00145 2.11490 A7 1.85328 -0.00200 0.00000 0.00957 0.00917 1.86245 A8 1.92843 0.00412 0.00000 -0.00084 -0.00094 1.92749 A9 1.94918 0.00109 0.00000 -0.00474 -0.00487 1.94431 A10 2.01961 -0.00819 0.00000 -0.04862 -0.04899 1.97061 A11 1.80615 0.00662 0.00000 0.02652 0.02696 1.83311 A12 1.90452 -0.00152 0.00000 0.01888 0.01911 1.92363 A13 1.91992 -0.00299 0.00000 0.00052 0.00085 1.92077 A14 1.88150 0.00400 0.00000 0.00665 0.00658 1.88808 A15 1.98920 -0.00112 0.00000 -0.00986 -0.01029 1.97891 A16 1.89257 -0.00097 0.00000 -0.00517 -0.00523 1.88734 A17 1.91847 0.00322 0.00000 0.00995 0.01001 1.92848 A18 1.85866 -0.00209 0.00000 -0.00224 -0.00202 1.85663 A19 1.88541 0.00378 0.00000 -0.00170 -0.00215 1.88326 A20 1.99672 -0.00294 0.00000 -0.00560 -0.00590 1.99082 A21 1.90726 -0.00134 0.00000 -0.00091 -0.00034 1.90691 A22 2.37740 0.00421 0.00000 0.00627 0.00599 2.38339 A23 2.06804 -0.00147 0.00000 -0.00054 -0.00111 2.06693 A24 1.90441 -0.00039 0.00000 0.00150 0.00265 1.90706 A25 2.31073 0.00185 0.00000 -0.00097 -0.00155 2.30918 A26 2.13127 0.00390 0.00000 -0.02271 -0.02292 2.10836 A27 1.98085 0.00578 0.00000 0.05185 0.05062 2.03147 A28 1.28604 -0.00416 0.00000 0.00359 0.00271 1.28875 A29 2.14034 -0.00974 0.00000 -0.03639 -0.03551 2.10483 A30 1.16179 0.01058 0.00000 -0.01380 -0.01322 1.14857 A31 2.58785 -0.00482 0.00000 0.01952 0.01764 2.60549 A32 2.03556 -0.00179 0.00000 -0.00754 -0.00785 2.02772 A33 2.01438 0.00286 0.00000 -0.00742 -0.01036 2.00402 A34 1.53923 0.00410 0.00000 0.00133 0.00136 1.54058 A35 1.97098 -0.00456 0.00000 0.06088 0.06210 2.03308 A36 1.79848 0.01512 0.00000 0.03138 0.03188 1.83036 A37 2.05721 -0.01375 0.00000 -0.10256 -0.10325 1.95396 A38 2.19534 0.00013 0.00000 -0.03085 -0.03217 2.16316 A39 1.91876 0.00616 0.00000 0.05402 0.05244 1.97120 A40 1.86936 -0.00184 0.00000 0.00107 0.00107 1.87043 A41 1.76223 -0.00736 0.00000 -0.05202 -0.05075 1.71148 A42 1.70460 -0.00278 0.00000 -0.00438 -0.00404 1.70057 A43 2.01394 0.00575 0.00000 0.02941 0.02792 2.04186 A44 1.99869 0.00000 0.00000 -0.05569 -0.05665 1.94203 A45 1.85078 -0.00059 0.00000 -0.00110 -0.00249 1.84829 A46 1.91207 0.00233 0.00000 0.04613 0.04482 1.95689 A47 2.00986 -0.00457 0.00000 -0.01607 -0.01705 1.99281 A48 1.86022 -0.00586 0.00000 -0.01628 -0.01554 1.84468 A49 1.82348 0.01002 0.00000 0.05756 0.05718 1.88066 D1 -0.12385 0.00255 0.00000 -0.00769 -0.00791 -0.13175 D2 -3.13273 0.00105 0.00000 -0.01574 -0.01585 3.13460 D3 3.02025 0.00646 0.00000 -0.01392 -0.01440 3.00585 D4 0.01136 0.00496 0.00000 -0.02197 -0.02235 -0.01098 D5 2.91075 -0.00769 0.00000 0.00234 0.00199 2.91274 D6 0.53506 -0.00151 0.00000 -0.07971 -0.07974 0.45532 D7 -1.56257 0.01120 0.00000 0.03755 0.03763 -1.52494 D8 -0.23339 -0.01167 0.00000 0.00867 0.00863 -0.22476 D9 -2.60908 -0.00549 0.00000 -0.07338 -0.07310 -2.68219 D10 1.57647 0.00722 0.00000 0.04388 0.04427 1.62074 D11 -0.24666 0.00666 0.00000 0.02849 0.02845 -0.21821 D12 2.63745 0.00491 0.00000 -0.00595 -0.00698 2.63047 D13 -1.07927 -0.00107 0.00000 0.02360 0.02372 -1.05554 D14 3.03278 0.00508 0.00000 0.02044 0.02050 3.05327 D15 -0.36630 0.00332 0.00000 -0.01401 -0.01494 -0.38124 D16 2.20017 -0.00266 0.00000 0.01555 0.01577 2.21594 D17 1.14006 -0.00043 0.00000 -0.01745 -0.01740 1.12267 D18 -0.92045 0.00007 0.00000 -0.01542 -0.01543 -0.93588 D19 -2.97952 0.00065 0.00000 -0.01119 -0.01114 -2.99066 D20 -0.96620 0.00489 0.00000 0.00557 0.00531 -0.96090 D21 -3.02671 0.00539 0.00000 0.00760 0.00727 -3.01944 D22 1.19740 0.00597 0.00000 0.01183 0.01157 1.20896 D23 -2.99359 0.00263 0.00000 -0.01124 -0.01115 -3.00474 D24 1.22908 0.00313 0.00000 -0.00921 -0.00918 1.21990 D25 -0.82999 0.00371 0.00000 -0.00498 -0.00489 -0.83489 D26 2.78688 -0.00445 0.00000 -0.00412 -0.00391 2.78297 D27 -0.07372 -0.00505 0.00000 0.02041 0.02030 -0.05342 D28 -2.61161 -0.00294 0.00000 0.00991 0.00959 -2.60202 D29 -1.50985 -0.00272 0.00000 0.01925 0.01939 -1.49046 D30 1.91273 -0.00332 0.00000 0.04378 0.04360 1.95633 D31 -0.62516 -0.00121 0.00000 0.03328 0.03289 -0.59227 D32 0.64977 -0.00933 0.00000 -0.01296 -0.01276 0.63701 D33 -2.21083 -0.00994 0.00000 0.01156 0.01145 -2.19939 D34 1.53446 -0.00783 0.00000 0.00106 0.00075 1.53520 D35 0.66372 0.00865 0.00000 -0.00485 -0.00502 0.65870 D36 3.05781 0.00574 0.00000 0.04709 0.04679 3.10460 D37 -0.98709 -0.00347 0.00000 -0.02069 -0.02088 -1.00797 D38 2.82810 0.00639 0.00000 -0.00366 -0.00374 2.82436 D39 -1.06099 0.00348 0.00000 0.04828 0.04808 -1.01292 D40 1.17729 -0.00573 0.00000 -0.01950 -0.01959 1.15770 D41 -1.40842 0.00574 0.00000 -0.00586 -0.00587 -1.41429 D42 0.98567 0.00283 0.00000 0.04608 0.04594 1.03161 D43 -3.05923 -0.00638 0.00000 -0.02170 -0.02173 -3.08096 D44 -2.98829 0.00341 0.00000 0.00600 0.00623 -2.98205 D45 0.09943 0.00260 0.00000 0.00269 0.00278 0.10220 D46 3.01760 -0.00441 0.00000 -0.01038 -0.01043 3.00716 D47 -0.11938 -0.00318 0.00000 -0.00925 -0.00945 -0.12883 D48 -2.01363 0.00456 0.00000 0.03007 0.02971 -1.98392 D49 2.16248 0.00898 0.00000 0.07726 0.07853 2.24101 D50 -0.03797 -0.00091 0.00000 0.00511 0.00511 -0.03285 D51 1.05703 0.00308 0.00000 0.02507 0.02448 1.08151 D52 -1.05004 0.00750 0.00000 0.07227 0.07329 -0.97675 D53 3.03269 -0.00239 0.00000 0.00011 -0.00012 3.03257 D54 2.33177 -0.00425 0.00000 -0.04986 -0.04870 2.28307 D55 0.09569 0.00225 0.00000 0.01245 0.01262 0.10831 D56 -1.86293 -0.01010 0.00000 -0.07449 -0.07533 -1.93827 D57 -0.80433 -0.00277 0.00000 -0.04852 -0.04754 -0.85187 D58 -3.04042 0.00372 0.00000 0.01379 0.01378 -3.02663 D59 1.28415 -0.00862 0.00000 -0.07315 -0.07417 1.20998 D60 -3.11272 -0.00401 0.00000 -0.05984 -0.05955 3.11092 D61 -0.93804 -0.00251 0.00000 -0.05748 -0.05713 -0.99517 D62 1.11842 0.00085 0.00000 -0.04111 -0.04130 1.07712 D63 0.78052 -0.00400 0.00000 -0.03677 -0.03646 0.74406 D64 2.95520 -0.00250 0.00000 -0.03441 -0.03404 2.92116 D65 -1.27153 0.00086 0.00000 -0.01804 -0.01821 -1.28974 D66 -1.21992 -0.00074 0.00000 0.04975 0.05016 -1.16976 D67 0.95476 0.00076 0.00000 0.05211 0.05258 1.00734 D68 3.01121 0.00412 0.00000 0.06848 0.06841 3.07962 D69 3.07487 0.00498 0.00000 0.03757 0.03660 3.11148 D70 -1.05546 0.00024 0.00000 -0.02573 -0.02528 -1.08074 D71 0.95766 0.00622 0.00000 0.02572 0.02547 0.98313 D72 -1.16739 0.00538 0.00000 0.03271 0.03174 -1.13565 D73 0.98546 0.00064 0.00000 -0.03059 -0.03014 0.95532 D74 2.99858 0.00662 0.00000 0.02086 0.02061 3.01919 D75 1.01588 0.00265 0.00000 0.07052 0.06848 1.08437 D76 -3.11446 -0.00209 0.00000 0.00722 0.00660 -3.10785 D77 -1.10133 0.00389 0.00000 0.05867 0.05735 -1.04398 D78 -0.03281 -0.00075 0.00000 -0.01017 -0.01021 -0.04302 D79 -2.26225 0.00306 0.00000 0.07607 0.07638 -2.18588 D80 1.98682 0.00607 0.00000 0.06674 0.06724 2.05406 D81 2.25713 -0.00290 0.00000 -0.04711 -0.04827 2.20886 D82 0.02768 0.00091 0.00000 0.03913 0.03832 0.06600 D83 -2.00643 0.00392 0.00000 0.02980 0.02919 -1.97724 D84 -2.17521 -0.01118 0.00000 -0.10066 -0.10121 -2.27642 D85 1.87853 -0.00737 0.00000 -0.01442 -0.01462 1.86391 D86 -0.15558 -0.00437 0.00000 -0.02376 -0.02376 -0.17934 Item Value Threshold Converged? Maximum Force 0.027121 0.000450 NO RMS Force 0.005982 0.000300 NO Maximum Displacement 0.141196 0.001800 NO RMS Displacement 0.034321 0.001200 NO Predicted change in Energy=-1.556222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.324826 2.249128 -0.458993 2 1 0 -5.742893 3.232917 -0.718106 3 6 0 -4.226052 2.192209 0.464784 4 1 0 -3.776239 3.150753 0.768008 5 6 0 -4.345382 -0.262567 0.511820 6 1 0 -3.622672 -1.119286 0.536620 7 1 0 -5.061817 -0.425459 1.342988 8 6 0 -5.022696 -0.179419 -0.844516 9 1 0 -5.644721 -1.092104 -1.019036 10 1 0 -4.222806 -0.144467 -1.634684 11 8 0 -8.090087 -0.833008 1.415664 12 6 0 -7.105603 -0.270756 2.299384 13 6 0 -8.020034 -0.152001 0.211887 14 8 0 -6.946917 -0.901219 3.334519 15 8 0 -8.677659 -0.567937 -0.731271 16 6 0 -3.675643 1.017912 0.828087 17 1 0 -2.606312 1.040457 1.099423 18 6 0 -5.850005 1.063707 -1.023332 19 1 0 -6.336779 1.194153 -2.005661 20 6 0 -6.493592 0.893678 1.661158 21 1 0 -6.504868 1.781549 2.295698 22 6 0 -7.078850 1.018067 0.355971 23 1 0 -7.615946 1.998038 0.315099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099891 0.000000 3 C 1.436631 2.187032 0.000000 4 H 2.171769 2.466377 1.101400 0.000000 5 C 2.865380 3.960324 2.458125 3.469914 0.000000 6 H 3.903176 5.001134 3.366783 4.279060 1.121112 7 H 3.235695 4.253903 2.884776 3.843515 1.109348 8 C 2.477448 3.489799 2.823744 3.904348 1.518326 9 H 3.402912 4.336589 3.873120 4.968560 2.172541 10 H 2.885479 3.815429 3.141310 4.102538 2.153243 11 O 4.545390 5.156941 4.998688 5.907546 3.894247 12 C 4.138795 4.820575 4.209961 5.013631 3.288506 13 C 3.671464 4.184247 4.466943 5.406223 3.688530 14 O 5.191011 5.913080 5.020735 5.749665 3.891463 15 O 4.387650 4.802032 5.372687 6.332488 4.517428 16 C 2.427400 3.401541 1.346816 2.136057 1.479257 17 H 3.358551 4.236559 2.086350 2.435552 2.251113 18 C 1.414042 2.193196 2.474921 3.444585 2.525785 19 H 2.128192 2.483355 3.399174 4.251809 3.524969 20 C 2.774581 3.420012 2.873888 3.643640 2.696792 21 H 3.033059 3.430756 2.951930 3.413791 3.467565 22 C 2.292657 2.800711 3.086893 3.952893 3.022609 23 H 2.431356 2.469973 3.398748 4.034504 3.980656 6 7 8 9 10 6 H 0.000000 7 H 1.789627 0.000000 8 C 2.179668 2.201645 0.000000 9 H 2.551370 2.522568 1.118198 0.000000 10 H 2.454587 3.106353 1.124905 1.816282 0.000000 11 O 4.562069 3.056436 3.865809 3.460449 4.973387 12 C 3.994765 2.261788 3.772393 3.717620 4.878868 13 C 4.514187 3.178870 3.178172 2.835679 4.222419 14 O 4.350447 2.783189 4.657032 4.548141 5.717204 15 O 5.240652 4.170991 3.677299 3.091322 4.565216 16 C 2.157632 2.066379 2.458811 3.426558 2.777724 17 H 2.452391 2.870146 3.332552 4.274063 3.390050 18 C 3.487108 2.904880 1.503921 2.165567 2.116887 19 H 4.379677 3.932190 2.227504 2.584443 2.529507 20 C 3.682226 1.972647 3.097333 3.441998 4.134826 21 H 4.451545 2.803736 3.987878 4.470480 4.936116 22 C 4.067687 2.669531 2.665129 2.898308 3.670310 23 H 5.070800 3.667897 3.579242 3.900592 4.461544 11 12 13 14 15 11 O 0.000000 12 C 1.437462 0.000000 13 C 1.384831 2.282089 0.000000 14 O 2.234613 1.222362 3.385814 0.000000 15 O 2.241614 3.427032 1.222710 4.431387 0.000000 16 C 4.822703 3.948418 4.541159 4.546041 5.474183 17 H 5.803591 4.837644 5.614095 5.254198 6.542142 18 C 3.816307 3.794438 2.777181 4.904591 3.277680 19 H 4.346141 4.611991 3.092410 5.768914 3.195114 20 C 2.364426 1.462120 2.350288 2.495455 3.553897 21 H 3.181712 2.138423 3.221275 2.910636 4.404957 22 C 2.360514 2.332088 1.508524 3.545816 2.500738 23 H 3.074228 3.057002 2.190116 4.239126 2.967550 16 17 18 19 20 16 C 0.000000 17 H 1.103449 0.000000 18 C 2.856169 3.876619 0.000000 19 H 3.891379 4.856084 1.104053 0.000000 20 C 2.941135 3.930399 2.765791 3.682450 0.000000 21 H 3.277428 4.144759 3.458338 4.344534 1.091368 22 C 3.435798 4.533963 1.847869 2.481730 1.435797 23 H 4.092650 5.160286 2.404770 2.769192 2.071512 21 22 23 21 H 0.000000 22 C 2.162152 0.000000 23 H 2.281257 1.118251 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 -1.922227 0.833997 -0.994622 2 1 0 -2.105157 1.368380 -1.938408 3 6 0 -2.515956 -0.461600 -0.813452 4 1 0 -3.230064 -0.797364 -1.581823 5 6 0 -1.283692 -0.772253 1.290686 6 1 0 -1.486487 -1.205791 2.304497 7 1 0 -0.349361 -1.244019 0.923103 8 6 0 -1.189962 0.741084 1.370311 9 1 0 -0.312604 1.038460 1.996552 10 1 0 -2.122362 1.124696 1.869192 11 8 0 2.377246 -0.104056 0.143427 12 6 0 1.583784 -1.235924 -0.251022 13 6 0 1.625809 1.038834 -0.073141 14 8 0 2.068356 -2.315469 0.055475 15 8 0 2.061949 2.107361 0.330654 16 6 0 -2.323140 -1.169444 0.316013 17 1 0 -3.136172 -1.855099 0.610047 18 6 0 -1.125199 1.406786 0.023305 19 1 0 -1.092438 2.510350 0.020510 20 6 0 0.341492 -0.764790 -0.861384 21 1 0 0.148362 -1.216431 -1.835963 22 6 0 0.356172 0.669590 -0.799314 23 1 0 0.343386 1.056440 -1.848441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758911 0.7529875 0.5969071 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.0457635347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005517 0.000758 0.001447 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.243185289650E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0005 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 0.024928451 0.004766216 0.003547548 2 1 -0.000456182 0.000306923 -0.001051623 3 6 -0.016865291 0.021929456 -0.020011994 4 1 -0.000561309 0.000873054 0.001044784 5 6 0.015721289 -0.004686691 -0.006087510 6 1 0.001233869 -0.000195564 -0.003166793 7 1 -0.001912344 -0.012438262 0.003788615 8 6 -0.000138580 -0.001290472 -0.004999886 9 1 -0.001392892 -0.000952455 0.000770053 10 1 0.000020510 -0.002891643 -0.002455772 11 8 0.003508786 -0.002023630 0.000166845 12 6 0.009393362 -0.011366659 -0.001109748 13 6 0.006817541 -0.006215804 -0.009701866 14 8 -0.004073619 0.002512316 -0.000797941 15 8 -0.001113186 0.001156040 0.002914729 16 6 0.014779220 -0.003762091 -0.015550321 17 1 -0.003570785 -0.006992410 0.017205516 18 6 0.002308534 0.008612679 0.028594330 19 1 -0.010156056 -0.006850045 0.002764172 20 6 -0.047780925 0.006956248 0.010800784 21 1 0.023309843 0.002899021 0.002140232 22 6 -0.015015946 0.010627391 0.011478854 23 1 0.001015707 -0.000973618 -0.020283010 ------------------------------------------------------------------- Cartesian Forces: Max 0.047780925 RMS 0.011154365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021864123 RMS 0.004863960 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12347 -0.00468 0.00164 0.00462 0.00817 Eigenvalues --- 0.00917 0.01082 0.01300 0.01416 0.01514 Eigenvalues --- 0.01706 0.01891 0.02187 0.02582 0.02698 Eigenvalues --- 0.03487 0.03580 0.03813 0.04100 0.04291 Eigenvalues --- 0.05096 0.05344 0.05625 0.05866 0.06529 Eigenvalues --- 0.06991 0.07230 0.08413 0.08845 0.09812 Eigenvalues --- 0.10757 0.11242 0.11353 0.14619 0.15883 Eigenvalues --- 0.16613 0.16970 0.20596 0.22418 0.23631 Eigenvalues --- 0.26478 0.30192 0.31409 0.32569 0.34217 Eigenvalues --- 0.37226 0.37798 0.40100 0.40308 0.40583 Eigenvalues --- 0.40768 0.41814 0.42916 0.45369 0.47448 Eigenvalues --- 0.47746 0.48942 0.62307 0.66473 0.79709 Eigenvalues --- 0.99709 0.99845 1.16873 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D8 D35 1 0.65746 0.31688 0.23355 0.20514 -0.17151 R3 A10 D3 D12 D41 1 -0.16967 0.11908 -0.11839 -0.11685 -0.11614 RFO step: Lambda0=3.179023110D-03 Lambda=-4.07609783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.03243078 RMS(Int)= 0.00184769 Iteration 2 RMS(Cart)= 0.00162711 RMS(Int)= 0.00088652 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00088651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07849 0.00070 0.00000 0.00322 0.00322 2.08171 R2 2.71484 -0.01622 0.00000 -0.01934 -0.02035 2.69449 R3 2.67215 0.00793 0.00000 -0.02742 -0.02807 2.64408 R4 2.08134 0.00082 0.00000 0.00086 0.00086 2.08221 R5 2.54511 0.02186 0.00000 0.01479 0.01439 2.55951 R6 2.11859 0.00087 0.00000 -0.00187 -0.00187 2.11673 R7 2.09636 0.00590 0.00000 0.01746 0.01746 2.11382 R8 2.86922 -0.00385 0.00000 -0.00748 -0.00712 2.86210 R9 2.79539 0.00478 0.00000 0.01859 0.01885 2.81424 R10 2.11309 0.00143 0.00000 0.00343 0.00343 2.11652 R11 2.12576 0.00165 0.00000 0.00402 0.00402 2.12978 R12 2.84200 0.00836 0.00000 -0.00979 -0.00944 2.83256 R13 2.71641 0.00000 0.00000 -0.00355 -0.00481 2.71160 R14 2.61695 0.00203 0.00000 0.00758 0.00634 2.62329 R15 2.30993 -0.00250 0.00000 -0.00164 -0.00164 2.30829 R16 2.76301 0.00310 0.00000 -0.00749 -0.00700 2.75600 R17 2.31059 -0.00204 0.00000 -0.00225 -0.00225 2.30834 R18 2.85070 0.00085 0.00000 -0.00273 -0.00234 2.84836 R19 2.08522 0.00063 0.00000 -0.00277 -0.00277 2.08245 R20 5.55794 0.01833 0.00000 0.11492 0.11497 5.67291 R21 2.08636 0.00121 0.00000 0.00232 0.00232 2.08868 R22 3.49197 -0.00338 0.00000 0.15341 0.15367 3.64563 R23 2.06239 0.00336 0.00000 -0.00535 -0.00535 2.05704 R24 2.71326 0.00358 0.00000 -0.01319 -0.01107 2.70220 R25 2.11319 -0.00060 0.00000 -0.01709 -0.01709 2.09609 A1 2.06875 0.00031 0.00000 -0.00208 -0.00220 2.06655 A2 2.11138 -0.00135 0.00000 -0.00476 -0.00487 2.10651 A3 2.10304 0.00106 0.00000 0.00689 0.00704 2.11009 A4 2.04306 0.00202 0.00000 0.00310 0.00285 2.04591 A5 2.11831 -0.00358 0.00000 0.00025 0.00067 2.11898 A6 2.11490 0.00172 0.00000 -0.00192 -0.00215 2.11274 A7 1.86245 -0.00241 0.00000 0.00755 0.00744 1.86989 A8 1.92749 0.00360 0.00000 0.00481 0.00487 1.93236 A9 1.94431 0.00162 0.00000 0.00702 0.00703 1.95134 A10 1.97061 -0.00504 0.00000 -0.03175 -0.03171 1.93891 A11 1.83311 0.00470 0.00000 0.00205 0.00218 1.83529 A12 1.92363 -0.00247 0.00000 0.00989 0.00944 1.93307 A13 1.92077 -0.00313 0.00000 -0.00271 -0.00253 1.91825 A14 1.88808 0.00360 0.00000 0.00790 0.00776 1.89584 A15 1.97891 -0.00039 0.00000 -0.00201 -0.00209 1.97682 A16 1.88734 -0.00069 0.00000 -0.00736 -0.00736 1.87998 A17 1.92848 0.00253 0.00000 0.00695 0.00697 1.93545 A18 1.85663 -0.00183 0.00000 -0.00308 -0.00305 1.85358 A19 1.88326 0.00179 0.00000 -0.00160 -0.00223 1.88104 A20 1.99082 -0.00144 0.00000 -0.00018 -0.00092 1.98990 A21 1.90691 -0.00135 0.00000 -0.00105 0.00031 1.90722 A22 2.38339 0.00274 0.00000 0.00181 0.00113 2.38451 A23 2.06693 -0.00108 0.00000 -0.00478 -0.00537 2.06155 A24 1.90706 -0.00067 0.00000 -0.00446 -0.00329 1.90377 A25 2.30918 0.00174 0.00000 0.00922 0.00863 2.31781 A26 2.10836 0.00469 0.00000 -0.00685 -0.00736 2.10099 A27 2.03147 0.00358 0.00000 0.01605 0.01340 2.04488 A28 1.28875 -0.00279 0.00000 0.00054 0.00044 1.28919 A29 2.10483 -0.00783 0.00000 0.00770 0.00909 2.11393 A30 1.14857 0.00869 0.00000 0.02241 0.02264 1.17120 A31 2.60549 -0.00478 0.00000 -0.09492 -0.09473 2.51075 A32 2.02772 0.00158 0.00000 0.01117 0.01098 2.03870 A33 2.00402 0.00200 0.00000 0.03534 0.03479 2.03880 A34 1.54058 0.00282 0.00000 0.00004 0.00003 1.54061 A35 2.03308 -0.00563 0.00000 -0.00912 -0.01006 2.02302 A36 1.83036 0.01053 0.00000 0.01423 0.01426 1.84462 A37 1.95396 -0.00907 0.00000 -0.06252 -0.06255 1.89141 A38 2.16316 -0.00229 0.00000 -0.06313 -0.06393 2.09923 A39 1.97120 0.00461 0.00000 0.07541 0.07148 2.04268 A40 1.87043 0.00020 0.00000 0.00461 0.00344 1.87387 A41 1.71148 -0.00549 0.00000 -0.06356 -0.06178 1.64970 A42 1.70057 -0.00253 0.00000 -0.00372 -0.00356 1.69700 A43 2.04186 0.00479 0.00000 0.03718 0.03429 2.07615 A44 1.94203 -0.00150 0.00000 -0.05672 -0.05789 1.88414 A45 1.84829 -0.00029 0.00000 0.00160 0.00077 1.84906 A46 1.95689 0.00207 0.00000 0.05450 0.05025 2.00713 A47 1.99281 -0.00231 0.00000 -0.01191 -0.01218 1.98063 A48 1.84468 -0.00629 0.00000 -0.05954 -0.05803 1.78666 A49 1.88066 0.00885 0.00000 0.07985 0.07817 1.95883 D1 -0.13175 0.00206 0.00000 0.00031 0.00022 -0.13153 D2 3.13460 0.00044 0.00000 -0.01233 -0.01261 3.12199 D3 3.00585 0.00492 0.00000 0.01295 0.01297 3.01882 D4 -0.01098 0.00330 0.00000 0.00031 0.00014 -0.01085 D5 2.91274 -0.00562 0.00000 0.00062 0.00072 2.91346 D6 0.45532 -0.00064 0.00000 -0.04596 -0.04665 0.40867 D7 -1.52494 0.00775 0.00000 0.01777 0.01800 -1.50694 D8 -0.22476 -0.00856 0.00000 -0.01234 -0.01233 -0.23709 D9 -2.68219 -0.00357 0.00000 -0.05893 -0.05970 -2.74189 D10 1.62074 0.00481 0.00000 0.00480 0.00495 1.62569 D11 -0.21821 0.00506 0.00000 0.02778 0.02767 -0.19054 D12 2.63047 0.00532 0.00000 0.09186 0.09247 2.72294 D13 -1.05554 -0.00057 0.00000 -0.01250 -0.01257 -1.06811 D14 3.05327 0.00337 0.00000 0.01426 0.01397 3.06724 D15 -0.38124 0.00364 0.00000 0.07834 0.07878 -0.30245 D16 2.21594 -0.00225 0.00000 -0.02602 -0.02626 2.18968 D17 1.12267 -0.00010 0.00000 0.00195 0.00192 1.12459 D18 -0.93588 0.00039 0.00000 0.00771 0.00768 -0.92820 D19 -2.99066 0.00052 0.00000 0.00752 0.00760 -2.98306 D20 -0.96090 0.00382 0.00000 0.01013 0.01004 -0.95086 D21 -3.01944 0.00431 0.00000 0.01590 0.01580 -3.00364 D22 1.20896 0.00444 0.00000 0.01570 0.01572 1.22468 D23 -3.00474 0.00273 0.00000 0.02100 0.02101 -2.98373 D24 1.21990 0.00322 0.00000 0.02676 0.02677 1.24667 D25 -0.83489 0.00335 0.00000 0.02657 0.02669 -0.80820 D26 2.78297 -0.00302 0.00000 -0.02026 -0.02013 2.76284 D27 -0.05342 -0.00531 0.00000 -0.08828 -0.08810 -0.14152 D28 -2.60202 -0.00258 0.00000 0.01287 0.01244 -2.58958 D29 -1.49046 -0.00244 0.00000 -0.00687 -0.00668 -1.49714 D30 1.95633 -0.00474 0.00000 -0.07488 -0.07464 1.88168 D31 -0.59227 -0.00200 0.00000 0.02627 0.02589 -0.56638 D32 0.63701 -0.00700 0.00000 -0.03825 -0.03821 0.59880 D33 -2.19939 -0.00930 0.00000 -0.10627 -0.10617 -2.30556 D34 1.53520 -0.00656 0.00000 -0.00512 -0.00564 1.52956 D35 0.65870 0.00733 0.00000 -0.00145 -0.00148 0.65722 D36 3.10460 0.00534 0.00000 0.06368 0.06316 -3.11542 D37 -1.00797 -0.00190 0.00000 -0.01239 -0.01262 -1.02059 D38 2.82436 0.00487 0.00000 -0.00113 -0.00096 2.82340 D39 -1.01292 0.00288 0.00000 0.06400 0.06368 -0.94924 D40 1.15770 -0.00436 0.00000 -0.01207 -0.01211 1.14559 D41 -1.41429 0.00432 0.00000 -0.00800 -0.00783 -1.42213 D42 1.03161 0.00233 0.00000 0.05713 0.05681 1.08842 D43 -3.08096 -0.00491 0.00000 -0.01894 -0.01898 -3.09994 D44 -2.98205 0.00281 0.00000 -0.00208 -0.00136 -2.98341 D45 0.10220 0.00224 0.00000 0.00592 0.00627 0.10848 D46 3.00716 -0.00354 0.00000 -0.01054 -0.01078 2.99639 D47 -0.12883 -0.00248 0.00000 -0.00646 -0.00687 -0.13570 D48 -1.98392 0.00349 0.00000 0.03623 0.03533 -1.94858 D49 2.24101 0.00892 0.00000 0.10785 0.11083 2.35184 D50 -0.03285 -0.00112 0.00000 -0.00286 -0.00304 -0.03589 D51 1.08151 0.00246 0.00000 0.04671 0.04537 1.12688 D52 -0.97675 0.00790 0.00000 0.11834 0.12087 -0.85588 D53 3.03257 -0.00215 0.00000 0.00762 0.00700 3.03957 D54 2.28307 -0.00240 0.00000 -0.04365 -0.04231 2.24076 D55 0.10831 0.00158 0.00000 0.00488 0.00520 0.11351 D56 -1.93827 -0.00999 0.00000 -0.12099 -0.12236 -2.06063 D57 -0.85187 -0.00112 0.00000 -0.03872 -0.03754 -0.88941 D58 -3.02663 0.00286 0.00000 0.00981 0.00997 -3.01666 D59 1.20998 -0.00871 0.00000 -0.11606 -0.11760 1.09238 D60 3.11092 -0.00070 0.00000 -0.04402 -0.04381 3.06711 D61 -0.99517 -0.00092 0.00000 -0.03977 -0.03853 -1.03370 D62 1.07712 0.00221 0.00000 -0.01654 -0.01694 1.06018 D63 0.74406 -0.00231 0.00000 -0.01434 -0.01426 0.72980 D64 2.92116 -0.00253 0.00000 -0.01009 -0.00898 2.91217 D65 -1.28974 0.00060 0.00000 0.01313 0.01261 -1.27714 D66 -1.16976 -0.00049 0.00000 -0.05413 -0.05344 -1.22320 D67 1.00734 -0.00071 0.00000 -0.04988 -0.04816 0.95917 D68 3.07962 0.00242 0.00000 -0.02666 -0.02657 3.05305 D69 3.11148 0.00125 0.00000 0.03995 0.03904 -3.13267 D70 -1.08074 -0.00187 0.00000 -0.00837 -0.00809 -1.08884 D71 0.98313 0.00357 0.00000 0.04392 0.04287 1.02600 D72 -1.13565 0.00473 0.00000 0.05298 0.05200 -1.08365 D73 0.95532 0.00161 0.00000 0.00467 0.00486 0.96018 D74 3.01919 0.00706 0.00000 0.05696 0.05583 3.07501 D75 1.08437 -0.00067 0.00000 0.01166 0.01114 1.09550 D76 -3.10785 -0.00379 0.00000 -0.03666 -0.03600 3.13933 D77 -1.04398 0.00166 0.00000 0.01563 0.01496 -1.02902 D78 -0.04302 -0.00029 0.00000 -0.00145 -0.00150 -0.04452 D79 -2.18588 0.00327 0.00000 0.07654 0.07715 -2.10872 D80 2.05406 0.00655 0.00000 0.10431 0.10526 2.15933 D81 2.20886 -0.00406 0.00000 -0.07255 -0.07343 2.13543 D82 0.06600 -0.00050 0.00000 0.00544 0.00522 0.07122 D83 -1.97724 0.00278 0.00000 0.03321 0.03333 -1.94391 D84 -2.27642 -0.01057 0.00000 -0.13834 -0.13884 -2.41526 D85 1.86391 -0.00701 0.00000 -0.06036 -0.06019 1.80372 D86 -0.17934 -0.00373 0.00000 -0.03258 -0.03207 -0.21141 Item Value Threshold Converged? Maximum Force 0.021864 0.000450 NO RMS Force 0.004864 0.000300 NO Maximum Displacement 0.190026 0.001800 NO RMS Displacement 0.032303 0.001200 NO Predicted change in Energy=-1.994447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.302343 2.245451 -0.475686 2 1 0 -5.719669 3.230036 -0.740142 3 6 0 -4.218237 2.194462 0.449084 4 1 0 -3.770526 3.153888 0.754281 5 6 0 -4.343188 -0.270253 0.493035 6 1 0 -3.627071 -1.131237 0.516725 7 1 0 -5.087703 -0.438206 1.310791 8 6 0 -5.026323 -0.178553 -0.855594 9 1 0 -5.659075 -1.087018 -1.025137 10 1 0 -4.235894 -0.156427 -1.658673 11 8 0 -8.049463 -0.866568 1.407887 12 6 0 -7.096714 -0.277964 2.304996 13 6 0 -8.007020 -0.153897 0.217361 14 8 0 -6.912420 -0.921628 3.326654 15 8 0 -8.633026 -0.589345 -0.736898 16 6 0 -3.673741 1.015569 0.834082 17 1 0 -2.634498 1.037072 1.199981 18 6 0 -5.832053 1.073700 -1.027167 19 1 0 -6.370802 1.173647 -1.987064 20 6 0 -6.547080 0.929441 1.699149 21 1 0 -6.472289 1.811166 2.333089 22 6 0 -7.130159 1.058421 0.399875 23 1 0 -7.643105 2.032587 0.264883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101593 0.000000 3 C 1.425863 2.177377 0.000000 4 H 2.164379 2.457286 1.101857 0.000000 5 C 2.861322 3.958213 2.468272 3.481513 0.000000 6 H 3.897875 4.997938 3.378509 4.294101 1.120124 7 H 3.231034 4.249906 2.903351 3.866238 1.118586 8 C 2.469071 3.480307 2.826020 3.908182 1.514557 9 H 3.396248 4.326875 3.875236 4.971743 2.168757 10 H 2.881976 3.809648 3.157471 4.122753 2.157386 11 O 4.558418 5.179202 4.996749 5.907669 3.863808 12 C 4.161679 4.845118 4.224089 5.024524 3.296235 13 C 3.681367 4.195210 4.463559 5.401629 3.676030 14 O 5.203895 5.932773 5.024843 5.753123 3.880030 15 O 4.381524 4.803679 5.352242 6.315006 4.474065 16 C 2.424962 3.401156 1.354432 2.141995 1.489232 17 H 3.374231 4.253404 2.100387 2.443383 2.264618 18 C 1.399187 2.178256 2.457606 3.427919 2.516733 19 H 2.138840 2.491491 3.407407 4.265884 3.513824 20 C 2.830399 3.453619 2.930265 3.681058 2.784083 21 H 3.073531 3.467618 2.962625 3.405152 3.500168 22 C 2.348736 2.829316 3.126068 3.975389 3.088893 23 H 2.464330 2.478621 3.433636 4.061242 4.030456 6 7 8 9 10 6 H 0.000000 7 H 1.801188 0.000000 8 C 2.179168 2.182753 0.000000 9 H 2.551143 2.490780 1.120013 0.000000 10 H 2.460340 3.102047 1.127033 1.814611 0.000000 11 O 4.519045 2.994151 3.838761 3.417917 4.944836 12 C 3.995548 2.247275 3.779646 3.716337 4.889758 13 C 4.497639 3.130308 3.168027 2.815557 4.211995 14 O 4.328181 2.761701 4.647657 4.531701 5.709887 15 O 5.188911 4.096973 3.631961 3.029050 4.513520 16 C 2.170638 2.083267 2.471925 3.437895 2.811302 17 H 2.480646 2.864776 3.379935 4.314044 3.487235 18 C 3.479554 2.882007 1.498925 2.167632 2.111809 19 H 4.371443 3.888478 2.217272 2.557824 2.536685 20 C 3.764435 2.037415 3.172864 3.503769 4.218490 21 H 4.477966 2.832286 4.027096 4.509820 4.980668 22 C 4.132781 2.690964 2.744528 2.966084 3.753698 23 H 5.118763 3.705242 3.604463 3.915669 4.483407 11 12 13 14 15 11 O 0.000000 12 C 1.434918 0.000000 13 C 1.388184 2.280848 0.000000 14 O 2.231045 1.221496 3.384562 0.000000 15 O 2.239978 3.422036 1.221519 4.425307 0.000000 16 C 4.797774 3.943800 4.530485 4.522686 5.444101 17 H 5.743597 4.781396 5.589986 5.163319 6.509921 18 C 3.822439 3.811781 2.790399 4.909611 3.270386 19 H 4.301869 4.588671 3.049438 5.737519 3.128692 20 C 2.359583 1.458414 2.345365 2.491727 3.548549 21 H 3.242489 2.180633 3.270042 2.940927 4.456014 22 C 2.359405 2.327344 1.507285 3.540344 2.503196 23 H 3.142719 3.130375 2.217071 4.316912 2.976245 16 17 18 19 20 16 C 0.000000 17 H 1.101985 0.000000 18 C 2.850603 3.896908 0.000000 19 H 3.906148 4.912828 1.105279 0.000000 20 C 3.001972 3.945764 2.822211 3.698497 0.000000 21 H 3.272899 4.075758 3.499298 4.368119 1.088538 22 C 3.483848 4.566355 1.929187 2.507464 1.429941 23 H 4.136926 5.191493 2.422554 2.725398 2.115495 21 22 23 21 H 0.000000 22 C 2.176405 0.000000 23 H 2.386905 1.109205 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 -1.954358 0.818940 -0.973340 2 1 0 -2.151315 1.353173 -1.916372 3 6 0 -2.523417 -0.476356 -0.795955 4 1 0 -3.236466 -0.822737 -1.561245 5 6 0 -1.267212 -0.763771 1.309207 6 1 0 -1.452290 -1.193238 2.327038 7 1 0 -0.308958 -1.203282 0.935287 8 6 0 -1.185856 0.747296 1.371992 9 1 0 -0.299512 1.056436 1.982938 10 1 0 -2.109813 1.136396 1.886877 11 8 0 2.363339 -0.089128 0.172119 12 6 0 1.598075 -1.225922 -0.253389 13 6 0 1.610900 1.048687 -0.085304 14 8 0 2.076573 -2.299683 0.078470 15 8 0 2.017284 2.117185 0.345131 16 6 0 -2.302263 -1.196349 0.329738 17 1 0 -3.050023 -1.962083 0.592182 18 6 0 -1.155870 1.395213 0.020667 19 1 0 -1.070668 2.497190 0.015196 20 6 0 0.389360 -0.767289 -0.928398 21 1 0 0.126957 -1.260439 -1.862668 22 6 0 0.387061 0.661669 -0.875458 23 1 0 0.315990 1.118877 -1.883548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2647191 0.7516888 0.5985032 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.4408375678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001820 -0.000743 -0.004507 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.504490931377E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0001 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 0.006104294 0.002951831 -0.005458085 2 1 -0.000262265 -0.000083985 -0.000663941 3 6 0.001460917 0.007688120 -0.006007427 4 1 -0.000238510 0.000214364 0.001035704 5 6 0.012264579 0.002575063 0.001860323 6 1 0.001295110 0.000791542 -0.002406226 7 1 0.003485993 -0.010870643 0.000327925 8 6 -0.000456102 -0.002765115 -0.005257716 9 1 -0.001262386 -0.000056633 0.000798697 10 1 -0.000451484 -0.002575211 -0.001406000 11 8 0.004163447 -0.001286788 0.000180313 12 6 0.007287793 -0.013281636 0.000686549 13 6 0.007138847 -0.003517269 -0.008243149 14 8 -0.003285991 0.002163619 0.000687540 15 8 -0.001891426 0.000892095 0.001732983 16 6 0.005828984 0.001416456 -0.016459229 17 1 -0.004813224 -0.007250389 0.013365744 18 6 0.014492526 0.009436986 0.007524492 19 1 -0.008832631 -0.004810937 0.004679577 20 6 -0.049764836 0.013023546 -0.005566888 21 1 0.020939747 0.000354037 0.001851476 22 6 -0.016347799 0.005711387 0.033967030 23 1 0.003144418 -0.000720440 -0.017229692 ------------------------------------------------------------------- Cartesian Forces: Max 0.049764836 RMS 0.009959404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017911775 RMS 0.003793296 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13289 -0.00542 0.00416 0.00790 0.00815 Eigenvalues --- 0.00919 0.01149 0.01289 0.01498 0.01615 Eigenvalues --- 0.01705 0.01899 0.02178 0.02603 0.02630 Eigenvalues --- 0.03471 0.03577 0.03872 0.04116 0.04265 Eigenvalues --- 0.05082 0.05291 0.05789 0.05859 0.06499 Eigenvalues --- 0.06966 0.07207 0.08407 0.08773 0.09788 Eigenvalues --- 0.10671 0.11214 0.11358 0.14480 0.15791 Eigenvalues --- 0.16596 0.16875 0.20940 0.22265 0.23428 Eigenvalues --- 0.26438 0.30187 0.31283 0.32524 0.34207 Eigenvalues --- 0.37153 0.37781 0.40100 0.40310 0.40580 Eigenvalues --- 0.40769 0.41771 0.42911 0.45354 0.47446 Eigenvalues --- 0.47708 0.48939 0.62285 0.66452 0.79666 Eigenvalues --- 0.99638 0.99811 1.16214 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D8 R3 1 -0.68707 -0.33312 -0.23065 -0.19115 0.17556 D35 D41 R24 D5 D3 1 0.16228 0.11275 0.11204 -0.10959 0.10807 RFO step: Lambda0=4.552472275D-04 Lambda=-3.13280337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.05167654 RMS(Int)= 0.00288655 Iteration 2 RMS(Cart)= 0.00274298 RMS(Int)= 0.00103793 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00103789 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08171 0.00018 0.00000 0.00107 0.00107 2.08277 R2 2.69449 -0.00211 0.00000 -0.01163 -0.01254 2.68195 R3 2.64408 0.00137 0.00000 -0.00826 -0.00902 2.63506 R4 2.08221 0.00038 0.00000 -0.00028 -0.00028 2.08193 R5 2.55951 0.00645 0.00000 0.01353 0.01335 2.57286 R6 2.11673 0.00017 0.00000 -0.00074 -0.00074 2.11598 R7 2.11382 -0.00045 0.00000 0.01927 0.01927 2.13309 R8 2.86210 -0.00046 0.00000 0.00384 0.00488 2.86697 R9 2.81424 -0.00340 0.00000 0.01121 0.01176 2.82600 R10 2.11652 0.00064 0.00000 0.00374 0.00374 2.12025 R11 2.12978 0.00063 0.00000 0.00001 0.00001 2.12979 R12 2.83256 0.00732 0.00000 0.00550 0.00609 2.83865 R13 2.71160 -0.00214 0.00000 -0.00740 -0.00850 2.70311 R14 2.62329 0.00090 0.00000 0.00622 0.00527 2.62855 R15 2.30829 -0.00106 0.00000 -0.00205 -0.00205 2.30624 R16 2.75600 0.00689 0.00000 0.00262 0.00294 2.75894 R17 2.30834 -0.00070 0.00000 -0.00162 -0.00162 2.30672 R18 2.84836 0.00046 0.00000 -0.00224 -0.00184 2.84652 R19 2.08245 -0.00024 0.00000 -0.00200 -0.00200 2.08045 R20 5.67291 0.01791 0.00000 -0.02824 -0.02862 5.64429 R21 2.08868 -0.00019 0.00000 -0.00193 -0.00193 2.08674 R22 3.64563 0.01022 0.00000 0.08027 0.08059 3.72623 R23 2.05704 0.00280 0.00000 0.00016 0.00016 2.05720 R24 2.70220 -0.00791 0.00000 -0.02281 -0.02163 2.68057 R25 2.09609 0.00001 0.00000 -0.01104 -0.01104 2.08506 A1 2.06655 0.00145 0.00000 0.00279 0.00248 2.06903 A2 2.10651 0.00017 0.00000 -0.01131 -0.01163 2.09488 A3 2.11009 -0.00164 0.00000 0.00811 0.00756 2.11764 A4 2.04591 0.00184 0.00000 0.01243 0.01199 2.05790 A5 2.11898 -0.00244 0.00000 -0.00716 -0.00694 2.11203 A6 2.11274 0.00077 0.00000 -0.00134 -0.00181 2.11094 A7 1.86989 -0.00249 0.00000 0.01306 0.01273 1.88261 A8 1.93236 0.00278 0.00000 0.00526 0.00559 1.93795 A9 1.95134 0.00073 0.00000 -0.00572 -0.00550 1.94584 A10 1.93891 -0.00307 0.00000 -0.04845 -0.04837 1.89054 A11 1.83529 0.00321 0.00000 0.02845 0.02869 1.86398 A12 1.93307 -0.00129 0.00000 0.00726 0.00656 1.93963 A13 1.91825 -0.00220 0.00000 -0.01567 -0.01536 1.90289 A14 1.89584 0.00323 0.00000 0.02753 0.02763 1.92347 A15 1.97682 -0.00133 0.00000 -0.01485 -0.01557 1.96125 A16 1.87998 -0.00063 0.00000 -0.00610 -0.00610 1.87388 A17 1.93545 0.00253 0.00000 0.00503 0.00498 1.94043 A18 1.85358 -0.00149 0.00000 0.00593 0.00614 1.85972 A19 1.88104 -0.00031 0.00000 -0.00168 -0.00230 1.87873 A20 1.98990 -0.00009 0.00000 0.00356 0.00301 1.99291 A21 1.90722 -0.00169 0.00000 -0.00140 -0.00044 1.90678 A22 2.38451 0.00175 0.00000 -0.00149 -0.00199 2.38252 A23 2.06155 -0.00112 0.00000 -0.00767 -0.00822 2.05333 A24 1.90377 0.00015 0.00000 -0.00484 -0.00380 1.89998 A25 2.31781 0.00096 0.00000 0.01240 0.01186 2.32967 A26 2.10099 0.00596 0.00000 0.00875 0.00686 2.10785 A27 2.04488 0.00187 0.00000 0.00330 -0.00018 2.04469 A28 1.28919 -0.00187 0.00000 0.01466 0.01459 1.30377 A29 2.11393 -0.00758 0.00000 0.00089 0.00441 2.11834 A30 1.17120 0.00827 0.00000 0.04956 0.05007 1.22127 A31 2.51075 -0.00402 0.00000 -0.13009 -0.13074 2.38002 A32 2.03870 0.00162 0.00000 -0.00666 -0.00811 2.03059 A33 2.03880 0.00129 0.00000 -0.01174 -0.01447 2.02433 A34 1.54061 0.00030 0.00000 0.01256 0.01254 1.55315 A35 2.02302 -0.00347 0.00000 0.06266 0.06407 2.08709 A36 1.84462 0.00787 0.00000 0.04340 0.04393 1.88855 A37 1.89141 -0.00660 0.00000 -0.13293 -0.13330 1.75811 A38 2.09923 -0.00350 0.00000 -0.07294 -0.07321 2.02603 A39 2.04268 0.00258 0.00000 0.05548 0.04960 2.09227 A40 1.87387 0.00071 0.00000 0.00200 0.00136 1.87523 A41 1.64970 -0.00436 0.00000 -0.06754 -0.06628 1.58341 A42 1.69700 -0.00107 0.00000 0.01793 0.01754 1.71454 A43 2.07615 0.00410 0.00000 0.04280 0.04112 2.11727 A44 1.88414 -0.00282 0.00000 -0.04297 -0.04338 1.84077 A45 1.84906 0.00090 0.00000 0.00527 0.00440 1.85346 A46 2.00713 0.00117 0.00000 0.03470 0.02983 2.03697 A47 1.98063 -0.00112 0.00000 -0.01453 -0.01485 1.96578 A48 1.78666 -0.00539 0.00000 -0.06609 -0.06460 1.72206 A49 1.95883 0.00674 0.00000 0.07784 0.07646 2.03529 D1 -0.13153 0.00102 0.00000 -0.00445 -0.00435 -0.13588 D2 3.12199 -0.00085 0.00000 -0.04383 -0.04386 3.07813 D3 3.01882 0.00343 0.00000 0.04794 0.04821 3.06703 D4 -0.01085 0.00157 0.00000 0.00856 0.00870 -0.00215 D5 2.91346 -0.00392 0.00000 -0.02742 -0.02775 2.88572 D6 0.40867 -0.00180 0.00000 -0.11821 -0.11775 0.29091 D7 -1.50694 0.00530 0.00000 0.02720 0.02714 -1.47980 D8 -0.23709 -0.00639 0.00000 -0.08093 -0.08100 -0.31809 D9 -2.74189 -0.00427 0.00000 -0.17172 -0.17101 -2.91289 D10 1.62569 0.00283 0.00000 -0.02631 -0.02612 1.59957 D11 -0.19054 0.00447 0.00000 0.07095 0.07096 -0.11958 D12 2.72294 0.00464 0.00000 0.13312 0.13344 2.85638 D13 -1.06811 -0.00046 0.00000 -0.00782 -0.00833 -1.07644 D14 3.06724 0.00248 0.00000 0.02921 0.02939 3.09664 D15 -0.30245 0.00265 0.00000 0.09138 0.09187 -0.21059 D16 2.18968 -0.00245 0.00000 -0.04956 -0.04990 2.13978 D17 1.12459 0.00049 0.00000 0.01652 0.01647 1.14106 D18 -0.92820 0.00061 0.00000 0.01670 0.01669 -0.91151 D19 -2.98306 0.00113 0.00000 0.00007 0.00033 -2.98273 D20 -0.95086 0.00378 0.00000 0.02801 0.02776 -0.92309 D21 -3.00364 0.00391 0.00000 0.02820 0.02798 -2.97565 D22 1.22468 0.00443 0.00000 0.01157 0.01163 1.23631 D23 -2.98373 0.00251 0.00000 0.01817 0.01820 -2.96553 D24 1.24667 0.00263 0.00000 0.01836 0.01842 1.26509 D25 -0.80820 0.00315 0.00000 0.00173 0.00206 -0.80614 D26 2.76284 -0.00230 0.00000 -0.06072 -0.06085 2.70199 D27 -0.14152 -0.00381 0.00000 -0.12575 -0.12540 -0.26692 D28 -2.58958 -0.00221 0.00000 0.00476 0.00412 -2.58546 D29 -1.49714 -0.00304 0.00000 -0.03167 -0.03161 -1.52875 D30 1.88168 -0.00455 0.00000 -0.09670 -0.09616 1.78552 D31 -0.56638 -0.00295 0.00000 0.03381 0.03336 -0.53302 D32 0.59880 -0.00549 0.00000 -0.06876 -0.06896 0.52984 D33 -2.30556 -0.00700 0.00000 -0.13379 -0.13351 -2.43906 D34 1.52956 -0.00540 0.00000 -0.00328 -0.00398 1.52558 D35 0.65722 0.00478 0.00000 0.07143 0.07091 0.72813 D36 -3.11542 0.00440 0.00000 0.13455 0.13457 -2.98086 D37 -1.02059 -0.00036 0.00000 0.03561 0.03530 -0.98529 D38 2.82340 0.00283 0.00000 0.04344 0.04306 2.86647 D39 -0.94924 0.00245 0.00000 0.10656 0.10672 -0.84252 D40 1.14559 -0.00230 0.00000 0.00762 0.00745 1.15304 D41 -1.42213 0.00254 0.00000 0.04219 0.04194 -1.38018 D42 1.08842 0.00216 0.00000 0.10531 0.10559 1.19401 D43 -3.09994 -0.00259 0.00000 0.00637 0.00633 -3.09361 D44 -2.98341 0.00198 0.00000 -0.00103 -0.00018 -2.98359 D45 0.10848 0.00157 0.00000 0.00965 0.01009 0.11856 D46 2.99639 -0.00245 0.00000 -0.01419 -0.01447 2.98192 D47 -0.13570 -0.00173 0.00000 -0.00451 -0.00506 -0.14076 D48 -1.94858 0.00183 0.00000 0.00405 0.00393 -1.94465 D49 2.35184 0.00861 0.00000 0.11108 0.11388 2.46572 D50 -0.03589 -0.00091 0.00000 -0.01095 -0.01119 -0.04708 D51 1.12688 0.00114 0.00000 0.01848 0.01777 1.14465 D52 -0.85588 0.00793 0.00000 0.12552 0.12772 -0.72816 D53 3.03957 -0.00159 0.00000 0.00348 0.00265 3.04222 D54 2.24076 -0.00113 0.00000 -0.03915 -0.03873 2.20203 D55 0.11351 0.00120 0.00000 -0.00182 -0.00141 0.11210 D56 -2.06063 -0.00896 0.00000 -0.12943 -0.13004 -2.19068 D57 -0.88941 -0.00024 0.00000 -0.02733 -0.02706 -0.91647 D58 -3.01666 0.00209 0.00000 0.01000 0.01026 -3.00640 D59 1.09238 -0.00808 0.00000 -0.11761 -0.11837 0.97401 D60 3.06711 0.00179 0.00000 -0.01931 -0.01977 3.04734 D61 -1.03370 -0.00007 0.00000 -0.03801 -0.03591 -1.06961 D62 1.06018 0.00311 0.00000 -0.00432 -0.00397 1.05621 D63 0.72980 -0.00121 0.00000 0.02159 0.02026 0.75006 D64 2.91217 -0.00307 0.00000 0.00289 0.00412 2.91629 D65 -1.27714 0.00011 0.00000 0.03658 0.03606 -1.24108 D66 -1.22320 0.00125 0.00000 -0.03226 -0.03173 -1.25493 D67 0.95917 -0.00061 0.00000 -0.05096 -0.04787 0.91130 D68 3.05305 0.00257 0.00000 -0.01726 -0.01593 3.03712 D69 -3.13267 -0.00062 0.00000 0.03777 0.03750 -3.09517 D70 -1.08884 -0.00200 0.00000 0.00767 0.00775 -1.08109 D71 1.02600 0.00211 0.00000 0.05180 0.05146 1.07746 D72 -1.08365 0.00204 0.00000 0.03943 0.03887 -1.04478 D73 0.96018 0.00066 0.00000 0.00934 0.00912 0.96930 D74 3.07501 0.00477 0.00000 0.05347 0.05284 3.12785 D75 1.09550 -0.00117 0.00000 0.06442 0.06314 1.15864 D76 3.13933 -0.00255 0.00000 0.03433 0.03339 -3.11046 D77 -1.02902 0.00155 0.00000 0.07845 0.07711 -0.95191 D78 -0.04452 -0.00015 0.00000 0.00731 0.00725 -0.03727 D79 -2.10872 0.00335 0.00000 0.06464 0.06503 -2.04369 D80 2.15933 0.00639 0.00000 0.10583 0.10711 2.26644 D81 2.13543 -0.00427 0.00000 -0.06464 -0.06539 2.07004 D82 0.07122 -0.00078 0.00000 -0.00731 -0.00761 0.06361 D83 -1.94391 0.00226 0.00000 0.03389 0.03448 -1.90943 D84 -2.41526 -0.00907 0.00000 -0.12345 -0.12394 -2.53920 D85 1.80372 -0.00558 0.00000 -0.06612 -0.06616 1.73756 D86 -0.21141 -0.00253 0.00000 -0.02492 -0.02407 -0.23549 Item Value Threshold Converged? Maximum Force 0.017912 0.000450 NO RMS Force 0.003793 0.000300 NO Maximum Displacement 0.327366 0.001800 NO RMS Displacement 0.051730 0.001200 NO Predicted change in Energy=-1.911003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.275973 2.235190 -0.502001 2 1 0 -5.696927 3.216951 -0.773467 3 6 0 -4.217368 2.188773 0.442142 4 1 0 -3.772954 3.143451 0.765943 5 6 0 -4.350642 -0.292089 0.472920 6 1 0 -3.617597 -1.138164 0.497353 7 1 0 -5.152400 -0.506342 1.238053 8 6 0 -5.009018 -0.181114 -0.889405 9 1 0 -5.630857 -1.097218 -1.070874 10 1 0 -4.225337 -0.140844 -1.698377 11 8 0 -7.995013 -0.878673 1.418430 12 6 0 -7.060567 -0.260428 2.307638 13 6 0 -7.990415 -0.153694 0.231340 14 8 0 -6.838826 -0.899629 3.323343 15 8 0 -8.596472 -0.620567 -0.719841 16 6 0 -3.709618 0.999719 0.868774 17 1 0 -2.731341 1.023180 1.373215 18 6 0 -5.830892 1.068690 -1.027104 19 1 0 -6.483590 1.197567 -1.908444 20 6 0 -6.575535 0.980059 1.709767 21 1 0 -6.412311 1.855966 2.335260 22 6 0 -7.165238 1.091599 0.424491 23 1 0 -7.653509 2.051961 0.186354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102157 0.000000 3 C 1.419227 2.173465 0.000000 4 H 2.166030 2.465128 1.101707 0.000000 5 C 2.862490 3.959713 2.484630 3.496072 0.000000 6 H 3.889530 4.990553 3.381019 4.292843 1.119730 7 H 3.249471 4.266806 2.961656 3.930234 1.128782 8 C 2.461681 3.468934 2.831271 3.914174 1.517137 9 H 3.399191 4.324912 3.883929 4.980860 2.161130 10 H 2.860191 3.780982 3.163701 4.130874 2.180163 11 O 4.558221 5.182639 4.963161 5.867623 3.810447 12 C 4.160163 4.841992 4.190756 4.977109 3.272748 13 C 3.689546 4.198924 4.446062 5.379956 3.650405 14 O 5.186796 5.918953 4.971075 5.682108 3.832110 15 O 4.385033 4.810071 5.330961 6.296166 4.422403 16 C 2.420513 3.400364 1.361498 2.147131 1.495453 17 H 3.385345 4.267972 2.105655 2.439116 2.272136 18 C 1.394414 2.167326 2.452902 3.428521 2.508571 19 H 2.124402 2.446410 3.412259 4.276255 3.526959 20 C 2.855895 3.455733 2.937485 3.664086 2.845751 21 H 3.079793 3.468175 2.917607 3.329651 3.511827 22 C 2.394892 2.847483 3.145479 3.979230 3.136700 23 H 2.481951 2.471167 3.448363 4.072589 4.060249 6 7 8 9 10 6 H 0.000000 7 H 1.817541 0.000000 8 C 2.185199 2.156945 0.000000 9 H 2.552298 2.430885 1.121989 0.000000 10 H 2.487012 3.100913 1.127038 1.812152 0.000000 11 O 4.480790 2.872562 3.837819 3.440004 4.946649 12 C 3.987680 2.201269 3.799504 3.762795 4.909276 13 C 4.490153 3.031857 3.185208 2.855436 4.230814 14 O 4.291786 2.710561 4.648839 4.561510 5.711721 15 O 5.151568 3.963335 3.618245 3.024119 4.504940 16 C 2.171857 2.118067 2.484753 3.442460 2.856066 17 H 2.494793 2.866921 3.428934 4.344750 3.608554 18 C 3.477477 2.841129 1.502148 2.175566 2.119289 19 H 4.411056 3.817829 2.261319 2.587415 2.633473 20 C 3.834868 2.111211 3.249307 3.597146 4.288975 21 H 4.489225 2.893395 4.064159 4.575337 5.004032 22 C 4.190812 2.695703 2.827615 3.062900 3.829948 23 H 5.153853 3.729147 3.624530 3.948300 4.484749 11 12 13 14 15 11 O 0.000000 12 C 1.430422 0.000000 13 C 1.390970 2.277503 0.000000 14 O 2.228430 1.220411 3.382759 0.000000 15 O 2.236196 3.413844 1.220665 4.417525 0.000000 16 C 4.711167 3.858388 4.479052 4.407309 5.387984 17 H 5.596904 4.611181 5.508790 4.936763 6.440695 18 C 3.802142 3.794623 2.782345 4.880225 3.255217 19 H 4.202769 4.498222 2.945353 5.647656 3.030291 20 C 2.356837 1.459970 2.339450 2.491219 3.542483 21 H 3.289950 2.213622 3.309928 2.958298 4.498602 22 C 2.357629 2.320598 1.506312 3.531979 2.507875 23 H 3.197383 3.193520 2.231691 4.383639 2.975361 16 17 18 19 20 16 C 0.000000 17 H 1.100926 0.000000 18 C 2.845859 3.920564 0.000000 19 H 3.930268 4.987893 1.104258 0.000000 20 C 2.986828 3.859140 2.837748 3.625910 0.000000 21 H 3.191911 3.894690 3.501906 4.295067 1.088622 22 C 3.485275 4.534777 1.971835 2.432789 1.418495 23 H 4.138501 5.166699 2.400258 2.546935 2.152160 21 22 23 21 H 0.000000 22 C 2.191391 0.000000 23 H 2.489334 1.103365 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 -1.980716 0.810221 -0.951799 2 1 0 -2.183272 1.341348 -1.896058 3 6 0 -2.512465 -0.494348 -0.779903 4 1 0 -3.213572 -0.870014 -1.542192 5 6 0 -1.237530 -0.737245 1.338806 6 1 0 -1.436320 -1.165030 2.354325 7 1 0 -0.225559 -1.105132 1.000099 8 6 0 -1.203272 0.778841 1.383681 9 1 0 -0.327259 1.106753 2.003306 10 1 0 -2.133997 1.174707 1.880929 11 8 0 2.338401 -0.094010 0.190558 12 6 0 1.580585 -1.223330 -0.252681 13 6 0 1.601543 1.049049 -0.101428 14 8 0 2.034841 -2.299802 0.099826 15 8 0 1.998992 2.110370 0.352064 16 6 0 -2.232835 -1.224553 0.334675 17 1 0 -2.877746 -2.092495 0.541567 18 6 0 -1.157419 1.390516 0.012478 19 1 0 -0.975928 2.474429 -0.095123 20 6 0 0.406043 -0.757729 -0.984240 21 1 0 0.072650 -1.292748 -1.871766 22 6 0 0.409404 0.659938 -0.935918 23 1 0 0.283104 1.187549 -1.896694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510879 0.7602234 0.6060351 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.6709933105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003386 -0.000902 -0.001458 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.117622787465E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9997 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 -0.005652127 0.000558342 -0.009487627 2 1 0.000402965 0.000293121 -0.000324500 3 6 0.011338472 -0.004718133 0.001562087 4 1 -0.000256233 -0.000153790 0.000597635 5 6 0.007238876 0.007588003 0.003070615 6 1 0.000460494 0.001255719 -0.001768625 7 1 0.010946159 -0.008593359 -0.002287146 8 6 -0.006196628 -0.001377335 -0.004437590 9 1 -0.001123920 0.001097206 -0.000042306 10 1 -0.000389918 -0.001556041 0.000649758 11 8 0.004206985 -0.001626044 0.000481502 12 6 0.005098992 -0.011512351 0.002533199 13 6 0.006703982 -0.002507340 -0.006854469 14 8 -0.002282624 0.001184526 0.002481550 15 8 -0.002362620 0.001475144 0.000653792 16 6 -0.001210494 0.006103239 -0.014857466 17 1 -0.005132732 -0.008030517 0.009416811 18 6 0.024449890 0.013381273 -0.001841518 19 1 -0.003409189 -0.009086724 0.001189225 20 6 -0.045848224 0.015483404 -0.008460063 21 1 0.017440793 -0.002220410 0.000341334 22 6 -0.017971420 0.003476525 0.040261148 23 1 0.003548522 -0.000514458 -0.012877346 ------------------------------------------------------------------- Cartesian Forces: Max 0.045848224 RMS 0.010173725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020493574 RMS 0.003731441 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13134 0.00230 0.00435 0.00681 0.00851 Eigenvalues --- 0.00903 0.01116 0.01297 0.01514 0.01520 Eigenvalues --- 0.01706 0.01913 0.02311 0.02540 0.03021 Eigenvalues --- 0.03536 0.03582 0.03866 0.04112 0.04264 Eigenvalues --- 0.05082 0.05242 0.05747 0.05869 0.06448 Eigenvalues --- 0.06945 0.07185 0.08356 0.08687 0.09728 Eigenvalues --- 0.10550 0.11147 0.11360 0.14304 0.15649 Eigenvalues --- 0.16525 0.16718 0.20992 0.22069 0.23253 Eigenvalues --- 0.26300 0.30130 0.31165 0.32453 0.34193 Eigenvalues --- 0.37002 0.37762 0.40100 0.40308 0.40571 Eigenvalues --- 0.40769 0.41707 0.42905 0.45330 0.47438 Eigenvalues --- 0.47649 0.48938 0.62169 0.66468 0.79364 Eigenvalues --- 0.99458 0.99792 1.15044 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D8 1 -0.70635 -0.31098 -0.22511 0.17682 -0.16503 D35 D80 D56 D59 R24 1 0.13659 -0.12519 0.11920 0.11607 0.11464 RFO step: Lambda0=5.276630345D-03 Lambda=-2.10190666D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.04769425 RMS(Int)= 0.00243677 Iteration 2 RMS(Cart)= 0.00246860 RMS(Int)= 0.00133553 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00133552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08277 0.00019 0.00000 0.00185 0.00185 2.08463 R2 2.68195 0.00464 0.00000 -0.03319 -0.03236 2.64959 R3 2.63506 -0.00419 0.00000 0.02182 0.02295 2.65801 R4 2.08193 -0.00006 0.00000 0.00306 0.00306 2.08499 R5 2.57286 -0.00513 0.00000 0.01304 0.01283 2.58569 R6 2.11598 -0.00069 0.00000 0.00479 0.00479 2.12077 R7 2.13309 -0.00769 0.00000 0.01050 0.01050 2.14359 R8 2.86697 -0.00021 0.00000 -0.00354 -0.00240 2.86457 R9 2.82600 -0.00897 0.00000 -0.03307 -0.03309 2.79290 R10 2.12025 -0.00027 0.00000 0.00228 0.00228 2.12253 R11 2.12979 -0.00079 0.00000 -0.00180 -0.00180 2.12799 R12 2.83865 0.00072 0.00000 0.02379 0.02414 2.86279 R13 2.70311 -0.00225 0.00000 0.00321 0.00281 2.70592 R14 2.62855 0.00167 0.00000 -0.00185 -0.00216 2.62639 R15 2.30624 0.00103 0.00000 0.00054 0.00054 2.30678 R16 2.75894 0.00832 0.00000 -0.00137 -0.00124 2.75770 R17 2.30672 0.00010 0.00000 0.00078 0.00078 2.30750 R18 2.84652 0.00042 0.00000 0.01199 0.01210 2.85861 R19 2.08045 -0.00042 0.00000 0.00339 0.00339 2.08384 R20 5.64429 0.01679 0.00000 0.01792 0.01655 5.66083 R21 2.08674 0.00001 0.00000 0.00552 0.00552 2.09227 R22 3.72623 0.02049 0.00000 -0.11577 -0.11515 3.61108 R23 2.05720 0.00102 0.00000 -0.00344 -0.00344 2.05376 R24 2.68057 -0.01008 0.00000 -0.00207 -0.00288 2.67769 R25 2.08506 0.00076 0.00000 0.00161 0.00161 2.08667 A1 2.06903 0.00187 0.00000 0.00596 0.00589 2.07492 A2 2.09488 0.00230 0.00000 -0.00916 -0.00961 2.08528 A3 2.11764 -0.00422 0.00000 0.00050 -0.00001 2.11763 A4 2.05790 0.00069 0.00000 0.00688 0.00744 2.06535 A5 2.11203 -0.00067 0.00000 0.01043 0.00837 2.12041 A6 2.11094 0.00004 0.00000 -0.01434 -0.01383 2.09711 A7 1.88261 -0.00298 0.00000 -0.00966 -0.01043 1.87218 A8 1.93795 0.00195 0.00000 -0.00537 -0.00534 1.93261 A9 1.94584 0.00096 0.00000 -0.00743 -0.00717 1.93867 A10 1.89054 -0.00013 0.00000 -0.04941 -0.04999 1.84055 A11 1.86398 0.00120 0.00000 0.04372 0.04448 1.90846 A12 1.93963 -0.00114 0.00000 0.02731 0.02667 1.96630 A13 1.90289 -0.00081 0.00000 -0.00656 -0.00665 1.89624 A14 1.92347 0.00133 0.00000 0.01905 0.01959 1.94305 A15 1.96125 -0.00046 0.00000 -0.01647 -0.01737 1.94387 A16 1.87388 -0.00012 0.00000 -0.00343 -0.00353 1.87034 A17 1.94043 0.00163 0.00000 -0.00162 -0.00158 1.93885 A18 1.85972 -0.00152 0.00000 0.01035 0.01071 1.87043 A19 1.87873 -0.00105 0.00000 -0.00082 -0.00121 1.87752 A20 1.99291 0.00092 0.00000 -0.00376 -0.00394 1.98897 A21 1.90678 -0.00204 0.00000 0.00112 0.00138 1.90816 A22 2.38252 0.00109 0.00000 0.00236 0.00224 2.38476 A23 2.05333 -0.00032 0.00000 0.00289 0.00277 2.05611 A24 1.89998 0.00085 0.00000 0.00009 0.00032 1.90030 A25 2.32967 -0.00053 0.00000 -0.00297 -0.00308 2.32659 A26 2.10785 0.00558 0.00000 -0.00144 -0.00367 2.10418 A27 2.04469 0.00113 0.00000 0.00848 0.01049 2.05518 A28 1.30377 -0.00116 0.00000 0.03188 0.03167 1.33545 A29 2.11834 -0.00675 0.00000 -0.00109 -0.00165 2.11669 A30 1.22127 0.00790 0.00000 0.01457 0.01524 1.23651 A31 2.38002 -0.00383 0.00000 -0.09352 -0.09403 2.28599 A32 2.03059 0.00211 0.00000 -0.03357 -0.03798 1.99261 A33 2.02433 0.00265 0.00000 0.09198 0.08926 2.11359 A34 1.55315 -0.00128 0.00000 0.10138 0.10174 1.65489 A35 2.08709 -0.00541 0.00000 -0.10758 -0.10567 1.98143 A36 1.88855 0.00537 0.00000 0.03623 0.03713 1.92568 A37 1.75811 -0.00217 0.00000 -0.02223 -0.02724 1.73087 A38 2.02603 -0.00320 0.00000 -0.04256 -0.04191 1.98412 A39 2.09227 0.00003 0.00000 0.04443 0.03905 2.13133 A40 1.87523 0.00143 0.00000 0.00288 0.00277 1.87799 A41 1.58341 -0.00264 0.00000 -0.09012 -0.08884 1.49457 A42 1.71454 -0.00155 0.00000 0.01563 0.01466 1.72921 A43 2.11727 0.00370 0.00000 0.03417 0.03149 2.14876 A44 1.84077 -0.00214 0.00000 -0.01553 -0.01577 1.82500 A45 1.85346 0.00063 0.00000 -0.00354 -0.00361 1.84985 A46 2.03697 0.00017 0.00000 -0.00411 -0.00596 2.03101 A47 1.96578 -0.00072 0.00000 -0.01903 -0.01923 1.94655 A48 1.72206 -0.00424 0.00000 -0.03492 -0.03428 1.68778 A49 2.03529 0.00517 0.00000 0.06551 0.06512 2.10041 D1 -0.13588 0.00065 0.00000 0.04043 0.04161 -0.09427 D2 3.07813 -0.00019 0.00000 -0.00524 -0.00334 3.07479 D3 3.06703 0.00150 0.00000 0.09132 0.09190 -3.12426 D4 -0.00215 0.00066 0.00000 0.04565 0.04695 0.04481 D5 2.88572 -0.00300 0.00000 -0.07930 -0.07968 2.80603 D6 0.29091 -0.00011 0.00000 0.04158 0.04696 0.33788 D7 -1.47980 0.00272 0.00000 0.00890 0.00694 -1.47287 D8 -0.31809 -0.00389 0.00000 -0.13041 -0.12972 -0.44782 D9 -2.91289 -0.00099 0.00000 -0.00952 -0.00308 -2.91597 D10 1.59957 0.00184 0.00000 -0.04221 -0.04310 1.55647 D11 -0.11958 0.00345 0.00000 0.08151 0.08114 -0.03844 D12 2.85638 0.00248 0.00000 0.12116 0.12032 2.97670 D13 -1.07644 -0.00223 0.00000 0.03085 0.02984 -1.04660 D14 3.09664 0.00255 0.00000 0.03353 0.03448 3.13112 D15 -0.21059 0.00158 0.00000 0.07318 0.07366 -0.13693 D16 2.13978 -0.00313 0.00000 -0.01714 -0.01682 2.12295 D17 1.14106 0.00059 0.00000 0.02092 0.02124 1.16230 D18 -0.91151 0.00045 0.00000 0.01792 0.01814 -0.89336 D19 -2.98273 0.00177 0.00000 0.00273 0.00291 -2.97982 D20 -0.92309 0.00317 0.00000 0.06620 0.06573 -0.85736 D21 -2.97565 0.00302 0.00000 0.06320 0.06263 -2.91302 D22 1.23631 0.00435 0.00000 0.04801 0.04740 1.28371 D23 -2.96553 0.00244 0.00000 0.02739 0.02770 -2.93784 D24 1.26509 0.00229 0.00000 0.02439 0.02459 1.28969 D25 -0.80614 0.00362 0.00000 0.00920 0.00937 -0.79677 D26 2.70199 -0.00260 0.00000 -0.09049 -0.09094 2.61105 D27 -0.26692 -0.00241 0.00000 -0.13273 -0.13266 -0.39958 D28 -2.58546 -0.00135 0.00000 -0.03013 -0.02998 -2.61544 D29 -1.52875 -0.00494 0.00000 -0.07988 -0.08047 -1.60923 D30 1.78552 -0.00475 0.00000 -0.12212 -0.12220 1.66333 D31 -0.53302 -0.00369 0.00000 -0.01952 -0.01952 -0.55253 D32 0.52984 -0.00501 0.00000 -0.09828 -0.09853 0.43131 D33 -2.43906 -0.00481 0.00000 -0.14052 -0.14025 -2.57932 D34 1.52558 -0.00376 0.00000 -0.03792 -0.03757 1.48801 D35 0.72813 0.00225 0.00000 0.08913 0.08739 0.81552 D36 -2.98086 0.00200 0.00000 0.03005 0.03304 -2.94781 D37 -0.98529 -0.00002 0.00000 -0.03746 -0.03764 -1.02293 D38 2.86647 0.00206 0.00000 0.06752 0.06545 2.93191 D39 -0.84252 0.00181 0.00000 0.00844 0.01110 -0.83142 D40 1.15304 -0.00022 0.00000 -0.05907 -0.05959 1.09346 D41 -1.38018 0.00189 0.00000 0.06859 0.06664 -1.31354 D42 1.19401 0.00164 0.00000 0.00951 0.01229 1.20631 D43 -3.09361 -0.00039 0.00000 -0.05800 -0.05839 3.13119 D44 -2.98359 0.00161 0.00000 0.00122 0.00192 -2.98167 D45 0.11856 0.00095 0.00000 -0.00432 -0.00398 0.11458 D46 2.98192 -0.00146 0.00000 -0.00148 -0.00147 2.98045 D47 -0.14076 -0.00123 0.00000 -0.00201 -0.00218 -0.14295 D48 -1.94465 0.00200 0.00000 0.00987 0.01039 -1.93426 D49 2.46572 0.00794 0.00000 0.13244 0.13434 2.60006 D50 -0.04708 -0.00060 0.00000 0.00955 0.00919 -0.03789 D51 1.14465 0.00109 0.00000 0.00230 0.00231 1.14696 D52 -0.72816 0.00703 0.00000 0.12486 0.12626 -0.60190 D53 3.04222 -0.00151 0.00000 0.00198 0.00111 3.04333 D54 2.20203 -0.00067 0.00000 -0.02326 -0.02322 2.17881 D55 0.11210 0.00091 0.00000 0.00796 0.00791 0.12001 D56 -2.19068 -0.00705 0.00000 -0.07704 -0.07637 -2.26705 D57 -0.91647 -0.00040 0.00000 -0.02401 -0.02419 -0.94066 D58 -3.00640 0.00119 0.00000 0.00721 0.00694 -2.99946 D59 0.97401 -0.00678 0.00000 -0.07779 -0.07734 0.89666 D60 3.04734 0.00291 0.00000 -0.01464 -0.01600 3.03135 D61 -1.06961 0.00024 0.00000 -0.03165 -0.03060 -1.10021 D62 1.05621 0.00336 0.00000 -0.01136 -0.01203 1.04418 D63 0.75006 0.00044 0.00000 0.02053 0.02016 0.77022 D64 2.91629 -0.00223 0.00000 0.00352 0.00555 2.92185 D65 -1.24108 0.00089 0.00000 0.02381 0.02413 -1.21695 D66 -1.25493 0.00276 0.00000 0.01564 0.01395 -1.24098 D67 0.91130 0.00010 0.00000 -0.00137 -0.00065 0.91065 D68 3.03712 0.00322 0.00000 0.01892 0.01792 3.05504 D69 -3.09517 -0.00115 0.00000 0.04507 0.04313 -3.05204 D70 -1.08109 -0.00204 0.00000 0.02205 0.02058 -1.06051 D71 1.07746 0.00116 0.00000 0.06936 0.06785 1.14531 D72 -1.04478 0.00144 0.00000 0.05151 0.05216 -0.99262 D73 0.96930 0.00055 0.00000 0.02848 0.02961 0.99891 D74 3.12785 0.00374 0.00000 0.07579 0.07687 -3.07846 D75 1.15864 -0.00344 0.00000 -0.06769 -0.06717 1.09148 D76 -3.11046 -0.00433 0.00000 -0.09072 -0.08972 3.08301 D77 -0.95191 -0.00113 0.00000 -0.04341 -0.04245 -0.99436 D78 -0.03727 -0.00016 0.00000 -0.01025 -0.00997 -0.04725 D79 -2.04369 0.00241 0.00000 0.02027 0.02041 -2.02329 D80 2.26644 0.00501 0.00000 0.03583 0.03683 2.30328 D81 2.07004 -0.00390 0.00000 -0.04926 -0.04879 2.02125 D82 0.06361 -0.00133 0.00000 -0.01875 -0.01841 0.04521 D83 -1.90943 0.00127 0.00000 -0.00319 -0.00198 -1.91141 D84 -2.53920 -0.00724 0.00000 -0.13949 -0.13981 -2.67901 D85 1.73756 -0.00467 0.00000 -0.10897 -0.10943 1.62813 D86 -0.23549 -0.00207 0.00000 -0.09341 -0.09300 -0.32849 Item Value Threshold Converged? Maximum Force 0.020494 0.000450 NO RMS Force 0.003731 0.000300 NO Maximum Displacement 0.238498 0.001800 NO RMS Displacement 0.047482 0.001200 NO Predicted change in Energy=-1.140301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.229175 2.259107 -0.510087 2 1 0 -5.611733 3.248205 -0.813807 3 6 0 -4.184049 2.194289 0.422333 4 1 0 -3.718129 3.138108 0.753172 5 6 0 -4.346822 -0.272371 0.467670 6 1 0 -3.598803 -1.108965 0.460199 7 1 0 -5.161697 -0.555852 1.204111 8 6 0 -5.038576 -0.159091 -0.876387 9 1 0 -5.664944 -1.077574 -1.036442 10 1 0 -4.292416 -0.114817 -1.718617 11 8 0 -7.956788 -0.907220 1.401581 12 6 0 -7.048075 -0.258348 2.298006 13 6 0 -7.975386 -0.175240 0.220278 14 8 0 -6.806170 -0.899122 3.308445 15 8 0 -8.558216 -0.656352 -0.738821 16 6 0 -3.720832 0.996547 0.894627 17 1 0 -2.798798 1.005006 1.499423 18 6 0 -5.881621 1.096847 -0.959386 19 1 0 -6.552214 1.121626 -1.840033 20 6 0 -6.603832 1.000346 1.708149 21 1 0 -6.345290 1.863646 2.315613 22 6 0 -7.197750 1.105878 0.425990 23 1 0 -7.701083 2.039693 0.119494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103138 0.000000 3 C 1.402104 2.162652 0.000000 4 H 2.156786 2.460342 1.103327 0.000000 5 C 2.853583 3.954319 2.472440 3.479674 0.000000 6 H 3.865679 4.965874 3.354911 4.258837 1.122264 7 H 3.296516 4.329593 3.021630 3.991563 1.134340 8 C 2.453199 3.455733 2.820512 3.907757 1.515864 9 H 3.405933 4.331831 3.876359 4.976422 2.155957 10 H 2.823752 3.724137 3.150774 4.125659 2.192632 11 O 4.595647 5.260683 4.981149 5.895027 3.782469 12 C 4.187046 4.903302 4.211439 5.001096 3.262988 13 C 3.741812 4.286743 4.475459 5.420931 3.638284 14 O 5.200241 5.968246 4.977384 5.688993 3.809358 15 O 4.431110 4.892131 5.348623 6.328539 4.397601 16 C 2.417100 3.400620 1.368289 2.146229 1.477941 17 H 3.393763 4.277333 2.119773 2.439710 2.256675 18 C 1.406557 2.173102 2.448525 3.432244 2.503369 19 H 2.193867 2.541650 3.446319 4.338543 3.483170 20 C 2.897366 3.520993 2.989009 3.716085 2.872750 21 H 3.063769 3.499769 2.892196 3.311714 3.459962 22 C 2.466062 2.939746 3.204223 4.042866 3.166875 23 H 2.560243 2.587844 3.533432 4.179951 4.088757 6 7 8 9 10 6 H 0.000000 7 H 1.817134 0.000000 8 C 2.182124 2.121567 0.000000 9 H 2.551442 2.354895 1.123194 0.000000 10 H 2.493324 3.080990 1.126085 1.809998 0.000000 11 O 4.463063 2.824002 3.776876 3.350452 4.877618 12 C 3.999820 2.200804 3.758285 3.701719 4.873142 13 C 4.481504 3.004936 3.134930 2.780593 4.162599 14 O 4.294618 2.692647 4.602700 4.495808 5.674984 15 O 5.122331 3.914259 3.557254 2.938882 4.410250 16 C 2.153323 2.140518 2.491674 3.436652 2.896702 17 H 2.487743 2.847240 3.466439 4.356896 3.720306 18 C 3.477368 2.816101 1.514924 2.186548 2.137787 19 H 4.357664 3.743566 2.204529 2.503894 2.578802 20 C 3.877728 2.180725 3.236378 3.568199 4.281233 21 H 4.452209 2.913812 3.998478 4.511088 4.940001 22 C 4.226005 2.740863 2.821057 3.042312 3.811876 23 H 5.182550 3.789688 3.593797 3.898642 4.431656 11 12 13 14 15 11 O 0.000000 12 C 1.431912 0.000000 13 C 1.389826 2.276788 0.000000 14 O 2.227132 1.220696 3.380510 0.000000 15 O 2.237403 3.414857 1.221078 4.416896 0.000000 16 C 4.671686 3.822928 4.464198 4.351941 5.366611 17 H 5.501912 4.504458 5.461342 4.791376 6.398495 18 C 3.727836 3.715880 2.719130 4.801361 3.207259 19 H 4.073954 4.390167 2.819958 5.536673 2.897915 20 C 2.358661 1.459312 2.340282 2.491961 3.542870 21 H 3.333178 2.235413 3.347341 2.971702 4.536187 22 C 2.362305 2.321198 1.512713 3.532975 2.512590 23 H 3.223885 3.233160 2.234129 4.427970 2.956356 16 17 18 19 20 16 C 0.000000 17 H 1.102722 0.000000 18 C 2.848935 3.944360 0.000000 19 H 3.938367 5.025306 1.107181 0.000000 20 C 2.995584 3.810758 2.765256 3.550629 0.000000 21 H 3.107868 3.739122 3.395377 4.226441 1.086804 22 C 3.510061 4.529151 1.910900 2.356231 1.416971 23 H 4.187050 5.196844 2.315898 2.449999 2.192721 21 22 23 21 H 0.000000 22 C 2.207164 0.000000 23 H 2.586910 1.104217 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 -2.033776 0.824520 -0.919977 2 1 0 -2.291275 1.372549 -1.842079 3 6 0 -2.560666 -0.460288 -0.726193 4 1 0 -3.288428 -0.844191 -1.461251 5 6 0 -1.231745 -0.718154 1.342729 6 1 0 -1.445368 -1.121150 2.368125 7 1 0 -0.194806 -1.073348 1.050633 8 6 0 -1.148256 0.795205 1.367637 9 1 0 -0.246976 1.095329 1.966956 10 1 0 -2.048122 1.246802 1.871984 11 8 0 2.322838 -0.122211 0.195183 12 6 0 1.554274 -1.235008 -0.275309 13 6 0 1.611205 1.034359 -0.100686 14 8 0 1.985130 -2.320560 0.079710 15 8 0 2.012879 2.086639 0.370902 16 6 0 -2.215528 -1.218047 0.359577 17 1 0 -2.781179 -2.147736 0.537662 18 6 0 -1.086549 1.367941 -0.033492 19 1 0 -0.830371 2.444753 -0.059911 20 6 0 0.400169 -0.744035 -1.021352 21 1 0 -0.031275 -1.299663 -1.849770 22 6 0 0.427053 0.671726 -0.969353 23 1 0 0.293944 1.266405 -1.890186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549853 0.7644691 0.6089799 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.2380178193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000851 -0.005149 0.005598 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.199204955169E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9996 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 -0.025281976 -0.002424371 -0.018414906 2 1 0.000264520 -0.000118214 -0.000317650 3 6 0.020925952 -0.006188412 0.011576380 4 1 -0.000353453 -0.000319497 0.000041634 5 6 0.000702187 -0.009337705 0.000769127 6 1 0.000264878 0.001357996 -0.001397848 7 1 0.014458427 -0.005033957 -0.000009233 8 6 -0.008034325 0.002247530 -0.001165868 9 1 -0.001024119 0.001801301 -0.000424125 10 1 -0.000498537 -0.000530876 0.001808789 11 8 0.005033930 -0.000968085 0.000551066 12 6 0.003785069 -0.007899606 0.001325976 13 6 0.004595996 0.001374556 -0.003383785 14 8 -0.001675707 0.001094954 0.003019471 15 8 -0.001735269 0.001363812 0.000883322 16 6 -0.001957986 0.015979882 -0.010134838 17 1 -0.005564978 -0.006748843 0.005834101 18 6 0.027350664 0.002582416 -0.002962614 19 1 -0.001396664 0.002009698 0.002225792 20 6 -0.038036317 0.013688699 -0.005917036 21 1 0.012148017 -0.003210961 0.000222352 22 6 -0.006937167 -0.000244865 0.021488086 23 1 0.002966855 -0.000475454 -0.005618194 ------------------------------------------------------------------- Cartesian Forces: Max 0.038036317 RMS 0.009155158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015917712 RMS 0.003343984 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11952 0.00050 0.00259 0.00521 0.00825 Eigenvalues --- 0.00895 0.01165 0.01281 0.01505 0.01665 Eigenvalues --- 0.01865 0.02219 0.02449 0.02620 0.02917 Eigenvalues --- 0.03517 0.03582 0.03818 0.04192 0.04245 Eigenvalues --- 0.05138 0.05212 0.05749 0.05946 0.06415 Eigenvalues --- 0.07052 0.07163 0.08291 0.08620 0.09704 Eigenvalues --- 0.10466 0.11074 0.11344 0.14184 0.15459 Eigenvalues --- 0.16349 0.16618 0.21186 0.21700 0.23086 Eigenvalues --- 0.26201 0.30040 0.31166 0.32444 0.34194 Eigenvalues --- 0.36880 0.37750 0.40100 0.40304 0.40561 Eigenvalues --- 0.40775 0.41654 0.42899 0.45304 0.47429 Eigenvalues --- 0.47629 0.48941 0.61925 0.66375 0.79165 Eigenvalues --- 0.99316 0.99785 1.14283 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D56 1 -0.70087 -0.31909 -0.21005 0.17491 0.14431 D59 D80 D8 D52 D84 1 0.14313 -0.14312 -0.13337 -0.12758 0.11678 RFO step: Lambda0=5.301219507D-03 Lambda=-1.49976521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.04502606 RMS(Int)= 0.00187266 Iteration 2 RMS(Cart)= 0.00243143 RMS(Int)= 0.00057290 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00057289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08463 -0.00011 0.00000 -0.00304 -0.00304 2.08159 R2 2.64959 0.01592 0.00000 0.02159 0.02243 2.67203 R3 2.65801 -0.01260 0.00000 0.02360 0.02447 2.68248 R4 2.08499 -0.00041 0.00000 -0.00127 -0.00127 2.08371 R5 2.58569 -0.00713 0.00000 0.00541 0.00540 2.59110 R6 2.12077 -0.00083 0.00000 -0.00072 -0.00072 2.12005 R7 2.14359 -0.00913 0.00000 0.00822 0.00822 2.15182 R8 2.86457 0.00197 0.00000 0.01291 0.01348 2.87805 R9 2.79290 0.00169 0.00000 0.02668 0.02695 2.81986 R10 2.12253 -0.00084 0.00000 0.00072 0.00072 2.12325 R11 2.12799 -0.00170 0.00000 -0.00276 -0.00276 2.12523 R12 2.86279 -0.00112 0.00000 -0.01006 -0.00976 2.85303 R13 2.70592 -0.00298 0.00000 0.00142 0.00124 2.70716 R14 2.62639 0.00176 0.00000 0.00350 0.00325 2.62965 R15 2.30678 0.00159 0.00000 0.00259 0.00259 2.30937 R16 2.75770 0.00469 0.00000 -0.00484 -0.00474 2.75296 R17 2.30750 -0.00040 0.00000 0.00011 0.00011 2.30761 R18 2.85861 -0.00227 0.00000 0.00684 0.00690 2.86552 R19 2.08384 -0.00151 0.00000 0.00037 0.00037 2.08421 R20 5.66083 0.01188 0.00000 -0.04489 -0.04579 5.61504 R21 2.09227 -0.00088 0.00000 0.00551 0.00551 2.09778 R22 3.61108 0.01292 0.00000 -0.21420 -0.21402 3.39706 R23 2.05376 0.00046 0.00000 0.00006 0.00006 2.05382 R24 2.67769 -0.00732 0.00000 -0.00774 -0.00875 2.66893 R25 2.08667 -0.00020 0.00000 0.00963 0.00963 2.09630 A1 2.07492 0.00210 0.00000 0.01359 0.01334 2.08826 A2 2.08528 0.00201 0.00000 0.01001 0.00955 2.09483 A3 2.11763 -0.00407 0.00000 -0.02668 -0.02643 2.09121 A4 2.06535 0.00078 0.00000 0.00631 0.00631 2.07165 A5 2.12041 -0.00163 0.00000 -0.00259 -0.00350 2.11691 A6 2.09711 0.00086 0.00000 -0.00262 -0.00262 2.09449 A7 1.87218 -0.00331 0.00000 -0.00768 -0.00862 1.86356 A8 1.93261 0.00292 0.00000 -0.00034 -0.00029 1.93232 A9 1.93867 0.00248 0.00000 0.00772 0.00774 1.94642 A10 1.84055 0.00389 0.00000 0.06756 0.06787 1.90842 A11 1.90846 -0.00150 0.00000 -0.04522 -0.04406 1.86440 A12 1.96630 -0.00449 0.00000 -0.01984 -0.02099 1.94530 A13 1.89624 -0.00104 0.00000 0.00946 0.01004 1.90627 A14 1.94305 0.00023 0.00000 -0.01721 -0.01797 1.92508 A15 1.94387 0.00213 0.00000 0.01368 0.01407 1.95795 A16 1.87034 0.00056 0.00000 0.00109 0.00119 1.87153 A17 1.93885 0.00055 0.00000 -0.01721 -0.01775 1.92110 A18 1.87043 -0.00247 0.00000 0.00911 0.00945 1.87988 A19 1.87752 -0.00045 0.00000 0.00270 0.00228 1.87980 A20 1.98897 0.00180 0.00000 0.00785 0.00784 1.99682 A21 1.90816 -0.00240 0.00000 -0.00624 -0.00622 1.90194 A22 2.38476 0.00058 0.00000 -0.00132 -0.00134 2.38342 A23 2.05611 -0.00033 0.00000 0.00395 0.00395 2.06005 A24 1.90030 0.00100 0.00000 0.00153 0.00150 1.90180 A25 2.32659 -0.00067 0.00000 -0.00530 -0.00530 2.32129 A26 2.10418 0.00512 0.00000 0.02954 0.02834 2.13252 A27 2.05518 0.00081 0.00000 0.00759 0.00837 2.06355 A28 1.33545 -0.00171 0.00000 0.01701 0.01668 1.35212 A29 2.11669 -0.00597 0.00000 -0.03246 -0.03288 2.08381 A30 1.23651 0.00652 0.00000 0.02607 0.02621 1.26272 A31 2.28599 -0.00211 0.00000 -0.06841 -0.06934 2.21665 A32 1.99261 0.00475 0.00000 0.00205 -0.00004 1.99257 A33 2.11359 -0.00320 0.00000 -0.04613 -0.04504 2.06855 A34 1.65489 -0.00336 0.00000 0.05658 0.05639 1.71128 A35 1.98143 -0.00105 0.00000 0.02773 0.02840 2.00983 A36 1.92568 0.00296 0.00000 0.03056 0.03007 1.95575 A37 1.73087 -0.00056 0.00000 -0.06571 -0.06598 1.66488 A38 1.98412 -0.00206 0.00000 0.00907 0.00906 1.99318 A39 2.13133 -0.00165 0.00000 -0.00068 -0.00243 2.12889 A40 1.87799 0.00223 0.00000 0.01354 0.01350 1.89150 A41 1.49457 -0.00106 0.00000 -0.07558 -0.07457 1.42000 A42 1.72921 -0.00269 0.00000 -0.00549 -0.00590 1.72331 A43 2.14876 0.00255 0.00000 0.02925 0.02731 2.17607 A44 1.82500 -0.00147 0.00000 0.01720 0.01720 1.84219 A45 1.84985 -0.00032 0.00000 -0.00765 -0.00758 1.84226 A46 2.03101 0.00056 0.00000 -0.02386 -0.02367 2.00733 A47 1.94655 0.00174 0.00000 0.00554 0.00546 1.95201 A48 1.68778 -0.00272 0.00000 -0.01522 -0.01534 1.67243 A49 2.10041 0.00171 0.00000 0.02549 0.02545 2.12587 D1 -0.09427 0.00025 0.00000 0.03127 0.03168 -0.06259 D2 3.07479 -0.00007 0.00000 -0.01478 -0.01397 3.06083 D3 -3.12426 -0.00021 0.00000 0.06255 0.06285 -3.06140 D4 0.04481 -0.00052 0.00000 0.01650 0.01721 0.06202 D5 2.80603 -0.00093 0.00000 -0.03927 -0.03888 2.76715 D6 0.33788 -0.00151 0.00000 -0.02651 -0.02674 0.31113 D7 -1.47287 0.00207 0.00000 0.02627 0.02730 -1.44557 D8 -0.44782 -0.00047 0.00000 -0.07052 -0.06995 -0.51777 D9 -2.91597 -0.00105 0.00000 -0.05776 -0.05781 -2.97378 D10 1.55647 0.00253 0.00000 -0.00499 -0.00377 1.55270 D11 -0.03844 0.00174 0.00000 0.06560 0.06562 0.02718 D12 2.97670 0.00098 0.00000 0.10434 0.10430 3.08099 D13 -1.04660 -0.00215 0.00000 0.03575 0.03455 -1.01205 D14 3.13112 0.00142 0.00000 0.01858 0.01925 -3.13282 D15 -0.13693 0.00066 0.00000 0.05732 0.05792 -0.07901 D16 2.12295 -0.00247 0.00000 -0.01126 -0.01182 2.11113 D17 1.16230 0.00103 0.00000 0.04976 0.04986 1.21217 D18 -0.89336 0.00085 0.00000 0.05267 0.05285 -0.84051 D19 -2.97982 0.00240 0.00000 0.04351 0.04368 -2.93613 D20 -0.85736 0.00134 0.00000 0.02159 0.02100 -0.83635 D21 -2.91302 0.00117 0.00000 0.02450 0.02399 -2.88903 D22 1.28371 0.00272 0.00000 0.01533 0.01482 1.29853 D23 -2.93784 0.00318 0.00000 0.04471 0.04417 -2.89366 D24 1.28969 0.00300 0.00000 0.04762 0.04716 1.33684 D25 -0.79677 0.00455 0.00000 0.03845 0.03799 -0.75878 D26 2.61105 -0.00185 0.00000 -0.10445 -0.10537 2.50568 D27 -0.39958 -0.00160 0.00000 -0.14771 -0.14757 -0.54715 D28 -2.61544 -0.00225 0.00000 -0.07993 -0.07971 -2.69516 D29 -1.60923 -0.00536 0.00000 -0.13752 -0.13818 -1.74741 D30 1.66333 -0.00511 0.00000 -0.18078 -0.18038 1.48295 D31 -0.55253 -0.00576 0.00000 -0.11300 -0.11252 -0.66506 D32 0.43131 -0.00422 0.00000 -0.09490 -0.09508 0.33624 D33 -2.57932 -0.00397 0.00000 -0.13816 -0.13727 -2.71659 D34 1.48801 -0.00462 0.00000 -0.07038 -0.06942 1.41859 D35 0.81552 0.00131 0.00000 0.05453 0.05392 0.86944 D36 -2.94781 0.00077 0.00000 0.01448 0.01381 -2.93401 D37 -1.02293 0.00128 0.00000 -0.03217 -0.03322 -1.05615 D38 2.93191 0.00182 0.00000 0.06411 0.06397 2.99588 D39 -0.83142 0.00129 0.00000 0.02406 0.02386 -0.80756 D40 1.09346 0.00180 0.00000 -0.02259 -0.02316 1.07029 D41 -1.31354 0.00135 0.00000 0.06148 0.06126 -1.25228 D42 1.20631 0.00081 0.00000 0.02142 0.02115 1.22746 D43 3.13119 0.00132 0.00000 -0.02523 -0.02587 3.10532 D44 -2.98167 0.00055 0.00000 -0.03281 -0.03289 -3.01456 D45 0.11458 0.00016 0.00000 -0.02771 -0.02760 0.08698 D46 2.98045 0.00014 0.00000 0.03449 0.03448 3.01493 D47 -0.14295 0.00024 0.00000 0.02556 0.02566 -0.11729 D48 -1.93426 0.00202 0.00000 0.01276 0.01298 -1.92128 D49 2.60006 0.00581 0.00000 0.10536 0.10452 2.70458 D50 -0.03789 -0.00091 0.00000 0.01830 0.01821 -0.01968 D51 1.14696 0.00152 0.00000 0.01985 0.02029 1.16725 D52 -0.60190 0.00530 0.00000 0.11245 0.11183 -0.49007 D53 3.04333 -0.00141 0.00000 0.02539 0.02552 3.06885 D54 2.17881 0.00028 0.00000 -0.00422 -0.00436 2.17445 D55 0.12001 -0.00086 0.00000 -0.01503 -0.01510 0.10492 D56 -2.26705 -0.00358 0.00000 -0.02189 -0.02230 -2.28935 D57 -0.94066 0.00039 0.00000 -0.01523 -0.01516 -0.95583 D58 -2.99946 -0.00075 0.00000 -0.02604 -0.02590 -3.02536 D59 0.89666 -0.00347 0.00000 -0.03290 -0.03310 0.86356 D60 3.03135 0.00355 0.00000 0.02415 0.02378 3.05512 D61 -1.10021 0.00081 0.00000 -0.01068 -0.01140 -1.11162 D62 1.04418 0.00321 0.00000 0.00823 0.00809 1.05226 D63 0.77022 0.00011 0.00000 0.01486 0.01528 0.78551 D64 2.92185 -0.00263 0.00000 -0.01997 -0.01990 2.90195 D65 -1.21695 -0.00022 0.00000 -0.00106 -0.00041 -1.21735 D66 -1.24098 0.00288 0.00000 0.03883 0.03856 -1.20241 D67 0.91065 0.00014 0.00000 0.00400 0.00338 0.91403 D68 3.05504 0.00254 0.00000 0.02291 0.02287 3.07791 D69 -3.05204 -0.00346 0.00000 -0.01403 -0.01497 -3.06701 D70 -1.06051 -0.00383 0.00000 -0.01098 -0.01173 -1.07223 D71 1.14531 -0.00265 0.00000 0.01223 0.01132 1.15663 D72 -0.99262 0.00110 0.00000 0.02346 0.02394 -0.96868 D73 0.99891 0.00073 0.00000 0.02650 0.02718 1.02609 D74 -3.07846 0.00191 0.00000 0.04972 0.05023 -3.02823 D75 1.09148 0.00079 0.00000 0.03310 0.03297 1.12444 D76 3.08301 0.00041 0.00000 0.03615 0.03621 3.11922 D77 -0.99436 0.00159 0.00000 0.05936 0.05926 -0.93511 D78 -0.04725 0.00102 0.00000 -0.00223 -0.00216 -0.04940 D79 -2.02329 0.00210 0.00000 -0.02093 -0.02085 -2.04414 D80 2.30328 0.00321 0.00000 -0.02191 -0.02176 2.28151 D81 2.02125 -0.00167 0.00000 0.01015 0.01004 2.03129 D82 0.04521 -0.00060 0.00000 -0.00856 -0.00865 0.03656 D83 -1.91141 0.00052 0.00000 -0.00953 -0.00956 -1.92098 D84 -2.67901 -0.00428 0.00000 -0.07967 -0.08064 -2.75965 D85 1.62813 -0.00321 0.00000 -0.09837 -0.09933 1.52880 D86 -0.32849 -0.00209 0.00000 -0.09934 -0.10025 -0.42873 Item Value Threshold Converged? Maximum Force 0.015918 0.000450 NO RMS Force 0.003344 0.000300 NO Maximum Displacement 0.199317 0.001800 NO RMS Displacement 0.045941 0.001200 NO Predicted change in Energy=-6.915435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.234416 2.276295 -0.513031 2 1 0 -5.614587 3.261001 -0.827971 3 6 0 -4.171102 2.201502 0.415997 4 1 0 -3.703260 3.138196 0.761785 5 6 0 -4.324384 -0.300680 0.460175 6 1 0 -3.545150 -1.104652 0.389130 7 1 0 -5.056223 -0.623061 1.270793 8 6 0 -5.067780 -0.152770 -0.860815 9 1 0 -5.707247 -1.061158 -1.029132 10 1 0 -4.338243 -0.096038 -1.714827 11 8 0 -7.940933 -0.910054 1.384146 12 6 0 -7.057820 -0.238610 2.290522 13 6 0 -7.955701 -0.187935 0.194721 14 8 0 -6.843554 -0.845375 3.329452 15 8 0 -8.545889 -0.667677 -0.760633 16 6 0 -3.733930 0.996398 0.902470 17 1 0 -2.863526 0.991953 1.579818 18 6 0 -5.918285 1.094026 -0.899765 19 1 0 -6.636189 1.149291 -1.744674 20 6 0 -6.602613 1.001709 1.676781 21 1 0 -6.271739 1.849958 2.270252 22 6 0 -7.172556 1.096080 0.387998 23 1 0 -7.687273 2.015946 0.042320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101527 0.000000 3 C 1.413975 2.180286 0.000000 4 H 2.170822 2.489092 1.102652 0.000000 5 C 2.901049 4.001189 2.507261 3.507511 0.000000 6 H 3.885655 4.982251 3.364994 4.262116 1.121884 7 H 3.408819 4.450002 3.080953 4.029473 1.138692 8 C 2.459487 3.457442 2.824336 3.914742 1.523000 9 H 3.410062 4.327830 3.884983 4.985772 2.169947 10 H 2.806315 3.699361 3.137999 4.122752 2.184652 11 O 4.591007 5.263369 4.983043 5.893517 3.782128 12 C 4.184431 4.904610 4.219138 4.999293 3.290243 13 C 3.738815 4.292071 4.481246 5.428441 3.642752 14 O 5.205654 5.971336 4.991361 5.685350 3.856898 15 O 4.437808 4.902201 5.362407 6.344564 4.409781 16 C 2.427600 3.414634 1.371149 2.146633 1.492204 17 H 3.413308 4.302832 2.127732 2.445545 2.249135 18 C 1.419507 2.189330 2.451608 3.441761 2.516975 19 H 2.179920 2.518597 3.442717 4.340525 3.508306 20 C 2.879551 3.514880 2.990205 3.715918 2.892521 21 H 3.000745 3.467258 2.823919 3.245322 3.419622 22 C 2.441547 2.931337 3.198667 4.043016 3.173048 23 H 2.528380 2.569747 3.540837 4.201124 4.104921 6 7 8 9 10 6 H 0.000000 7 H 1.814552 0.000000 8 C 2.187885 2.182902 0.000000 9 H 2.586121 2.430106 1.123574 0.000000 10 H 2.464332 3.115634 1.124624 1.809919 0.000000 11 O 4.511190 2.901167 3.724023 3.291823 4.821373 12 C 4.087074 2.279044 3.728076 3.677055 4.843475 13 C 4.509005 3.123178 3.074977 2.704788 4.091555 14 O 4.426307 2.735334 4.603414 4.509436 5.681800 15 O 5.149786 4.038125 3.517444 2.878334 4.352188 16 C 2.171075 2.122915 2.491770 3.443632 2.899803 17 H 2.505614 2.740745 3.482214 4.371343 3.770041 18 C 3.482414 2.898769 1.509760 2.169353 2.139419 19 H 4.380399 3.838042 2.221818 2.502203 2.613865 20 C 3.929744 2.279480 3.182441 3.518389 4.223201 21 H 4.438764 2.931249 3.906919 4.436122 4.837992 22 C 4.242794 2.865945 2.747589 2.968006 3.725097 23 H 5.197652 3.923765 3.518625 3.812752 4.331748 11 12 13 14 15 11 O 0.000000 12 C 1.432565 0.000000 13 C 1.391548 2.280601 0.000000 14 O 2.234422 1.222068 3.390522 0.000000 15 O 2.241605 3.421694 1.221136 4.433770 0.000000 16 C 4.643862 3.807910 4.441499 4.353405 5.356306 17 H 5.425494 4.428486 5.407484 4.719917 6.365637 18 C 3.650163 3.640383 2.644313 4.743804 3.166585 19 H 3.966456 4.287988 2.700100 5.456047 2.813657 20 C 2.351930 1.456805 2.332939 2.490200 3.536121 21 H 3.345005 2.231692 3.361037 2.951898 4.549341 22 C 2.367971 2.326834 1.516366 3.539724 2.513211 23 H 3.228981 3.245558 2.225392 4.438948 2.929809 16 17 18 19 20 16 C 0.000000 17 H 1.102916 0.000000 18 C 2.833548 3.935773 0.000000 19 H 3.931139 5.030904 1.110095 0.000000 20 C 2.971352 3.740357 2.667474 3.424800 0.000000 21 H 3.006637 3.581729 3.278013 4.091868 1.086836 22 C 3.478329 4.472027 1.797647 2.199729 1.412339 23 H 4.172321 5.165366 2.206077 2.247045 2.208308 21 22 23 21 H 0.000000 22 C 2.218713 0.000000 23 H 2.644801 1.109315 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 -2.032570 0.841147 -0.932332 2 1 0 -2.291465 1.393617 -1.849454 3 6 0 -2.582797 -0.442269 -0.710027 4 1 0 -3.310828 -0.839354 -1.436757 5 6 0 -1.239455 -0.705132 1.390615 6 1 0 -1.513998 -1.049741 2.422358 7 1 0 -0.233870 -1.178416 1.142782 8 6 0 -1.107778 0.811523 1.346475 9 1 0 -0.197813 1.120906 1.928424 10 1 0 -1.997032 1.294783 1.836848 11 8 0 2.306490 -0.139085 0.203031 12 6 0 1.538106 -1.243516 -0.288967 13 6 0 1.604496 1.027084 -0.086212 14 8 0 1.974487 -2.341403 0.023551 15 8 0 2.025155 2.078461 0.370763 16 6 0 -2.211757 -1.198518 0.371855 17 1 0 -2.715107 -2.167285 0.528543 18 6 0 -1.021720 1.335314 -0.066895 19 1 0 -0.719625 2.399611 -0.158115 20 6 0 0.378561 -0.731336 -1.006887 21 1 0 -0.118159 -1.307171 -1.783351 22 6 0 0.403584 0.679393 -0.944283 23 1 0 0.276826 1.307118 -1.850083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555437 0.7694854 0.6120821 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8608686507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000180 -0.002445 0.004008 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.244637133653E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9995 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 -0.004641493 -0.004986670 -0.002612229 2 1 0.000998756 -0.000445518 -0.000386858 3 6 0.005397132 -0.007319246 -0.000455891 4 1 -0.000467709 -0.000226396 -0.000744886 5 6 -0.000167770 0.006388998 0.003009553 6 1 0.000331591 0.002530139 -0.001734714 7 1 0.010423242 -0.003743634 -0.006418096 8 6 -0.005566142 -0.003541280 0.004766547 9 1 -0.000046704 0.000903416 0.000587389 10 1 -0.000201512 -0.000288279 0.001108960 11 8 0.004008369 -0.000793776 -0.001210723 12 6 0.003476604 -0.004474410 -0.001217650 13 6 0.001432381 -0.000338753 0.002429255 14 8 -0.001910047 0.000810850 0.000614139 15 8 -0.001138700 0.000651987 0.000913792 16 6 -0.005694733 0.005229405 -0.009799174 17 1 -0.004398626 -0.004981314 0.003663964 18 6 0.010946697 0.008731809 0.005753818 19 1 0.004220467 -0.001343578 -0.006390554 20 6 -0.022918313 0.011065754 0.010204835 21 1 0.008180626 -0.002935382 -0.000679477 22 6 -0.000271851 -0.000977081 -0.003656600 23 1 -0.001992266 0.000082960 0.002254599 ------------------------------------------------------------------- Cartesian Forces: Max 0.022918313 RMS 0.005180413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010208099 RMS 0.002268486 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11779 -0.00282 0.00234 0.00584 0.00887 Eigenvalues --- 0.00894 0.01165 0.01309 0.01561 0.01661 Eigenvalues --- 0.01859 0.02169 0.02502 0.02818 0.03121 Eigenvalues --- 0.03575 0.03694 0.03865 0.04209 0.04253 Eigenvalues --- 0.05123 0.05309 0.05688 0.06020 0.06586 Eigenvalues --- 0.07026 0.07400 0.08321 0.08617 0.09677 Eigenvalues --- 0.10403 0.10996 0.11306 0.14112 0.15286 Eigenvalues --- 0.16212 0.16529 0.21274 0.21355 0.23019 Eigenvalues --- 0.26109 0.29996 0.31283 0.32488 0.34218 Eigenvalues --- 0.36737 0.37752 0.40100 0.40303 0.40549 Eigenvalues --- 0.40774 0.41614 0.42945 0.45298 0.47457 Eigenvalues --- 0.47583 0.48938 0.61700 0.66445 0.78677 Eigenvalues --- 0.99127 0.99785 1.13287 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D59 1 -0.69035 -0.32035 -0.21781 0.17336 0.14870 D56 D80 D52 D8 D84 1 0.14768 -0.14481 -0.13211 -0.13022 0.12200 RFO step: Lambda0=1.106923484D-03 Lambda=-1.40066629D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.05874569 RMS(Int)= 0.00253025 Iteration 2 RMS(Cart)= 0.00270900 RMS(Int)= 0.00106641 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00106640 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08159 -0.00063 0.00000 -0.00169 -0.00169 2.07990 R2 2.67203 -0.00083 0.00000 -0.04323 -0.04326 2.62877 R3 2.68248 -0.00831 0.00000 0.00370 0.00438 2.68686 R4 2.08371 -0.00062 0.00000 0.00037 0.00037 2.08408 R5 2.59110 -0.00735 0.00000 0.00235 0.00171 2.59280 R6 2.12005 -0.00147 0.00000 0.00122 0.00122 2.12127 R7 2.15182 -0.01021 0.00000 -0.01821 -0.01821 2.13361 R8 2.87805 -0.00542 0.00000 -0.01509 -0.01459 2.86346 R9 2.81986 -0.00767 0.00000 -0.03071 -0.03079 2.78906 R10 2.12325 -0.00079 0.00000 -0.00222 -0.00222 2.12103 R11 2.12523 -0.00099 0.00000 -0.00004 -0.00004 2.12520 R12 2.85303 -0.00092 0.00000 -0.01020 -0.01000 2.84304 R13 2.70716 -0.00173 0.00000 -0.00487 -0.00542 2.70174 R14 2.62965 -0.00041 0.00000 -0.01488 -0.01607 2.61357 R15 2.30937 -0.00022 0.00000 0.00123 0.00123 2.31060 R16 2.75296 0.00130 0.00000 -0.00736 -0.00655 2.74641 R17 2.30761 -0.00042 0.00000 0.00067 0.00067 2.30828 R18 2.86552 -0.00051 0.00000 0.01579 0.01559 2.88111 R19 2.08421 -0.00120 0.00000 -0.00128 -0.00128 2.08293 R20 5.61504 0.00479 0.00000 -0.07962 -0.07988 5.53516 R21 2.09778 0.00207 0.00000 0.01657 0.01657 2.11434 R22 3.39706 0.00905 0.00000 -0.12245 -0.12234 3.27472 R23 2.05382 -0.00017 0.00000 -0.00773 -0.00773 2.04609 R24 2.66893 0.00149 0.00000 0.03303 0.03384 2.70278 R25 2.09630 0.00029 0.00000 0.00861 0.00861 2.10491 A1 2.08826 0.00056 0.00000 0.01215 0.01209 2.10035 A2 2.09483 0.00090 0.00000 0.00739 0.00720 2.10203 A3 2.09121 -0.00134 0.00000 -0.01938 -0.01907 2.07213 A4 2.07165 -0.00063 0.00000 0.00107 0.00132 2.07297 A5 2.11691 -0.00001 0.00000 0.00418 0.00274 2.11964 A6 2.09449 0.00065 0.00000 -0.00598 -0.00570 2.08878 A7 1.86356 -0.00165 0.00000 0.00885 0.00854 1.87210 A8 1.93232 0.00075 0.00000 -0.01877 -0.01805 1.91427 A9 1.94642 0.00019 0.00000 -0.01135 -0.01079 1.93563 A10 1.90842 0.00046 0.00000 0.02494 0.02539 1.93381 A11 1.86440 0.00134 0.00000 -0.02263 -0.02257 1.84183 A12 1.94530 -0.00108 0.00000 0.01942 0.01784 1.96314 A13 1.90627 0.00008 0.00000 0.02630 0.02670 1.93297 A14 1.92508 -0.00103 0.00000 -0.02252 -0.02197 1.90311 A15 1.95795 0.00099 0.00000 -0.00128 -0.00309 1.95486 A16 1.87153 0.00040 0.00000 -0.00071 -0.00079 1.87075 A17 1.92110 0.00141 0.00000 0.00181 0.00224 1.92333 A18 1.87988 -0.00188 0.00000 -0.00422 -0.00400 1.87588 A19 1.87980 0.00070 0.00000 -0.00042 -0.00153 1.87827 A20 1.99682 -0.00009 0.00000 -0.00549 -0.00607 1.99074 A21 1.90194 -0.00094 0.00000 0.00969 0.01082 1.91276 A22 2.38342 0.00102 0.00000 -0.00372 -0.00431 2.37911 A23 2.06005 -0.00090 0.00000 -0.00634 -0.00616 2.05389 A24 1.90180 0.00115 0.00000 0.01681 0.01645 1.91824 A25 2.32129 -0.00025 0.00000 -0.01043 -0.01026 2.31103 A26 2.13252 0.00259 0.00000 0.01184 0.00868 2.14120 A27 2.06355 0.00140 0.00000 0.01944 0.02114 2.08470 A28 1.35212 0.00015 0.00000 0.03693 0.03690 1.38902 A29 2.08381 -0.00407 0.00000 -0.02873 -0.02778 2.05603 A30 1.26272 0.00454 0.00000 0.04670 0.04678 1.30950 A31 2.21665 -0.00308 0.00000 -0.12269 -0.12323 2.09342 A32 1.99257 0.00008 0.00000 0.00626 0.00451 1.99708 A33 2.06855 0.00024 0.00000 -0.00138 -0.00920 2.05936 A34 1.71128 -0.00012 0.00000 0.07771 0.07790 1.78919 A35 2.00983 -0.00243 0.00000 -0.09585 -0.09580 1.91402 A36 1.95575 0.00124 0.00000 -0.01556 -0.01663 1.93912 A37 1.66488 0.00215 0.00000 0.07665 0.07593 1.74081 A38 1.99318 -0.00153 0.00000 -0.06962 -0.06974 1.92344 A39 2.12889 -0.00050 0.00000 0.01793 0.01257 2.14146 A40 1.89150 0.00089 0.00000 0.00088 -0.00138 1.89012 A41 1.42000 0.00046 0.00000 -0.03804 -0.03616 1.38384 A42 1.72331 -0.00337 0.00000 -0.02075 -0.02198 1.70133 A43 2.17607 0.00162 0.00000 0.04121 0.03830 2.21437 A44 1.84219 0.00078 0.00000 -0.00203 -0.00237 1.83982 A45 1.84226 -0.00165 0.00000 -0.01903 -0.01855 1.82372 A46 2.00733 0.00083 0.00000 -0.00687 -0.00774 1.99959 A47 1.95201 0.00010 0.00000 0.00972 0.00915 1.96117 A48 1.67243 0.00111 0.00000 0.04457 0.04496 1.71739 A49 2.12587 -0.00064 0.00000 -0.01722 -0.01795 2.10791 D1 -0.06259 0.00087 0.00000 0.06546 0.06578 0.00318 D2 3.06083 0.00173 0.00000 0.01905 0.01950 3.08033 D3 -3.06140 -0.00017 0.00000 0.06351 0.06353 -2.99788 D4 0.06202 0.00069 0.00000 0.01710 0.01725 0.07927 D5 2.76715 -0.00143 0.00000 -0.07166 -0.07176 2.69539 D6 0.31113 0.00247 0.00000 0.09236 0.09269 0.40382 D7 -1.44557 -0.00003 0.00000 -0.04158 -0.04107 -1.48664 D8 -0.51777 -0.00043 0.00000 -0.06932 -0.06911 -0.58687 D9 -2.97378 0.00348 0.00000 0.09470 0.09534 -2.87844 D10 1.55270 0.00098 0.00000 -0.03924 -0.03842 1.51429 D11 0.02718 0.00148 0.00000 0.09605 0.09584 0.12302 D12 3.08099 0.00019 0.00000 0.12849 0.12853 -3.07366 D13 -1.01205 -0.00309 0.00000 0.00922 0.00875 -1.00330 D14 -3.13282 0.00234 0.00000 0.04912 0.04923 -3.08359 D15 -0.07901 0.00105 0.00000 0.08156 0.08192 0.00291 D16 2.11113 -0.00223 0.00000 -0.03771 -0.03787 2.07327 D17 1.21217 0.00043 0.00000 0.08756 0.08770 1.29987 D18 -0.84051 0.00050 0.00000 0.08587 0.08593 -0.75458 D19 -2.93613 0.00294 0.00000 0.10749 0.10761 -2.82853 D20 -0.83635 0.00172 0.00000 0.07269 0.07273 -0.76362 D21 -2.88903 0.00179 0.00000 0.07099 0.07096 -2.81807 D22 1.29853 0.00423 0.00000 0.09262 0.09264 1.39117 D23 -2.89366 0.00044 0.00000 0.07313 0.07321 -2.82045 D24 1.33684 0.00051 0.00000 0.07144 0.07144 1.40829 D25 -0.75878 0.00294 0.00000 0.09307 0.09312 -0.66566 D26 2.50568 -0.00261 0.00000 -0.16054 -0.16098 2.34470 D27 -0.54715 -0.00157 0.00000 -0.19571 -0.19551 -0.74266 D28 -2.69516 -0.00019 0.00000 -0.07698 -0.07738 -2.77253 D29 -1.74741 -0.00370 0.00000 -0.16930 -0.16931 -1.91672 D30 1.48295 -0.00266 0.00000 -0.20447 -0.20384 1.27911 D31 -0.66506 -0.00128 0.00000 -0.08574 -0.08571 -0.75077 D32 0.33624 -0.00292 0.00000 -0.14202 -0.14250 0.19373 D33 -2.71659 -0.00188 0.00000 -0.17719 -0.17704 -2.89363 D34 1.41859 -0.00051 0.00000 -0.05846 -0.05890 1.35968 D35 0.86944 -0.00042 0.00000 0.01007 0.00930 0.87874 D36 -2.93401 -0.00314 0.00000 -0.11168 -0.11056 -3.04456 D37 -1.05615 -0.00109 0.00000 -0.08093 -0.08076 -1.13691 D38 2.99588 0.00135 0.00000 0.04408 0.04306 3.03894 D39 -0.80756 -0.00137 0.00000 -0.07767 -0.07679 -0.88436 D40 1.07029 0.00068 0.00000 -0.04692 -0.04700 1.02329 D41 -1.25228 0.00152 0.00000 0.04182 0.04105 -1.21123 D42 1.22746 -0.00120 0.00000 -0.07993 -0.07880 1.14866 D43 3.10532 0.00085 0.00000 -0.04918 -0.04901 3.05631 D44 -3.01456 0.00048 0.00000 -0.05230 -0.05243 -3.06699 D45 0.08698 0.00029 0.00000 -0.04274 -0.04257 0.04441 D46 3.01493 0.00028 0.00000 0.06473 0.06480 3.07972 D47 -0.11729 0.00086 0.00000 0.06079 0.06108 -0.05621 D48 -1.92128 0.00276 0.00000 0.06550 0.06522 -1.85606 D49 2.70458 0.00343 0.00000 0.15157 0.15085 2.85543 D50 -0.01968 -0.00156 0.00000 0.00577 0.00549 -0.01419 D51 1.16725 0.00245 0.00000 0.07824 0.07835 1.24561 D52 -0.49007 0.00312 0.00000 0.16431 0.16399 -0.32608 D53 3.06885 -0.00187 0.00000 0.01851 0.01863 3.08748 D54 2.17445 -0.00227 0.00000 -0.05667 -0.05708 2.11737 D55 0.10492 -0.00197 0.00000 -0.05788 -0.05781 0.04711 D56 -2.28935 -0.00019 0.00000 -0.00817 -0.00867 -2.29802 D57 -0.95583 -0.00157 0.00000 -0.06149 -0.06160 -1.01743 D58 -3.02536 -0.00127 0.00000 -0.06270 -0.06233 -3.08769 D59 0.86356 0.00050 0.00000 -0.01300 -0.01320 0.85037 D60 3.05512 -0.00045 0.00000 -0.02481 -0.02373 3.03139 D61 -1.11162 -0.00094 0.00000 -0.02819 -0.02697 -1.13859 D62 1.05226 0.00101 0.00000 0.01213 0.01237 1.06464 D63 0.78551 -0.00090 0.00000 0.00940 0.00958 0.79509 D64 2.90195 -0.00140 0.00000 0.00602 0.00635 2.90830 D65 -1.21735 0.00055 0.00000 0.04634 0.04569 -1.17167 D66 -1.20241 0.00105 0.00000 0.01174 0.01176 -1.19066 D67 0.91403 0.00055 0.00000 0.00836 0.00852 0.92255 D68 3.07791 0.00250 0.00000 0.04868 0.04786 3.12578 D69 -3.06701 0.00100 0.00000 0.05308 0.05394 -3.01307 D70 -1.07223 -0.00046 0.00000 0.03416 0.03509 -1.03714 D71 1.15663 -0.00051 0.00000 0.04450 0.04582 1.20245 D72 -0.96868 0.00152 0.00000 0.09690 0.09643 -0.87225 D73 1.02609 0.00006 0.00000 0.07799 0.07758 1.10367 D74 -3.02823 0.00001 0.00000 0.08832 0.08831 -2.93992 D75 1.12444 0.00031 0.00000 0.02308 0.02110 1.14554 D76 3.11922 -0.00115 0.00000 0.00417 0.00224 3.12146 D77 -0.93511 -0.00120 0.00000 0.01451 0.01298 -0.92213 D78 -0.04940 0.00211 0.00000 0.03102 0.03074 -0.01866 D79 -2.04414 0.00207 0.00000 0.03944 0.03966 -2.00448 D80 2.28151 0.00092 0.00000 -0.01755 -0.01687 2.26465 D81 2.03129 -0.00084 0.00000 -0.05591 -0.05637 1.97492 D82 0.03656 -0.00088 0.00000 -0.04749 -0.04746 -0.01090 D83 -1.92098 -0.00204 0.00000 -0.10448 -0.10398 -2.02496 D84 -2.75965 -0.00241 0.00000 -0.11237 -0.11411 -2.87375 D85 1.52880 -0.00245 0.00000 -0.10394 -0.10519 1.42361 D86 -0.42873 -0.00361 0.00000 -0.16093 -0.16172 -0.59045 Item Value Threshold Converged? Maximum Force 0.010208 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.293428 0.001800 NO RMS Displacement 0.058949 0.001200 NO Predicted change in Energy=-1.077560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.200119 2.296542 -0.524419 2 1 0 -5.521133 3.283357 -0.891222 3 6 0 -4.168026 2.193074 0.402506 4 1 0 -3.683112 3.115961 0.762249 5 6 0 -4.349801 -0.299468 0.446416 6 1 0 -3.534873 -1.057273 0.299130 7 1 0 -5.011004 -0.676285 1.280437 8 6 0 -5.139413 -0.143205 -0.837393 9 1 0 -5.811259 -1.027280 -1.001154 10 1 0 -4.424983 -0.103552 -1.705007 11 8 0 -7.818602 -0.959672 1.356391 12 6 0 -7.014096 -0.223864 2.281264 13 6 0 -7.895872 -0.221567 0.189327 14 8 0 -6.799192 -0.810982 3.332050 15 8 0 -8.491135 -0.715482 -0.756057 16 6 0 -3.797031 0.981330 0.928399 17 1 0 -3.018801 0.944466 1.708098 18 6 0 -5.941893 1.129261 -0.854285 19 1 0 -6.584834 1.156820 -1.769554 20 6 0 -6.625339 1.044392 1.687478 21 1 0 -6.241528 1.870811 2.272333 22 6 0 -7.171123 1.107957 0.366991 23 1 0 -7.749232 1.999005 0.031531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100635 0.000000 3 C 1.391083 2.166413 0.000000 4 H 2.151341 2.477964 1.102849 0.000000 5 C 2.899109 3.999741 2.499548 3.494192 0.000000 6 H 3.833974 4.919679 3.313054 4.201468 1.122528 7 H 3.482954 4.544788 3.116825 4.051289 1.129057 8 C 2.460489 3.448179 2.817649 3.911755 1.515279 9 H 3.412999 4.321788 3.878293 4.980466 2.181978 10 H 2.784794 3.651705 3.127640 4.123468 2.161633 11 O 4.582230 5.322915 4.916952 5.836614 3.646437 12 C 4.185072 4.959255 4.179886 4.955532 3.235870 13 C 3.757312 4.369378 4.446659 5.405060 3.556232 14 O 5.204431 6.019392 4.952739 5.633357 3.819430 15 O 4.467296 4.982961 5.337719 6.332637 4.332396 16 C 2.410212 3.403363 1.372052 2.144116 1.475908 17 H 3.401527 4.299830 2.141100 2.459945 2.216027 18 C 1.421825 2.195116 2.420295 3.415003 2.503566 19 H 2.183292 2.534776 3.410664 4.320677 3.467949 20 C 2.914039 3.589140 3.001501 3.715393 2.919635 21 H 3.014565 3.538691 2.810608 3.221218 3.409210 22 C 2.468239 3.006315 3.193327 4.044073 3.153888 23 H 2.625945 2.732299 3.605596 4.279587 4.124468 6 7 8 9 10 6 H 0.000000 7 H 1.813030 0.000000 8 C 2.168353 2.187662 0.000000 9 H 2.621749 2.443208 1.122401 0.000000 10 H 2.391327 3.095855 1.124605 1.808436 0.000000 11 O 4.413351 2.822886 3.557719 3.097099 4.649920 12 C 4.090039 2.284452 3.639638 3.586999 4.754823 13 C 4.441709 3.117652 2.942510 2.532199 3.955945 14 O 4.462627 2.724863 4.537075 4.449658 5.613312 15 O 5.078856 4.032389 3.401200 2.709064 4.220019 16 C 2.149560 2.084549 2.486883 3.437266 2.916525 17 H 2.501695 2.603574 3.487054 4.361839 3.837313 18 C 3.450368 2.946792 1.504469 2.165480 2.131800 19 H 4.299293 3.890971 2.155975 2.441137 2.501532 20 C 3.986915 2.394262 3.161224 3.490458 4.203368 21 H 4.448954 2.997623 3.865399 4.393151 4.797622 22 C 4.232628 2.946866 2.672787 2.877549 3.647220 23 H 5.212798 4.026765 3.486438 3.739061 4.299644 11 12 13 14 15 11 O 0.000000 12 C 1.429697 0.000000 13 C 1.383044 2.270184 0.000000 14 O 2.228123 1.222719 3.380359 0.000000 15 O 2.230329 3.413012 1.221491 4.425428 0.000000 16 C 4.485945 3.692187 4.335169 4.242982 5.267938 17 H 5.175667 4.201892 5.239477 4.473273 6.226871 18 C 3.573901 3.579418 2.594590 4.693070 3.148232 19 H 3.971556 4.301126 2.730565 5.472162 2.857739 20 C 2.355795 1.453337 2.336956 2.485409 3.542488 21 H 3.367157 2.232623 3.384348 2.937006 4.573925 22 C 2.381855 2.337274 1.524617 3.551371 2.515670 23 H 3.242505 3.246979 2.230996 4.437570 2.922183 16 17 18 19 20 16 C 0.000000 17 H 1.102239 0.000000 18 C 2.792897 3.891582 0.000000 19 H 3.883503 4.985553 1.118861 0.000000 20 C 2.929079 3.607980 2.633412 3.459097 0.000000 21 H 2.927952 3.400359 3.227292 4.118797 1.082743 22 C 3.422822 4.366586 1.732909 2.216065 1.430248 23 H 4.178508 5.128343 2.192624 2.304128 2.217337 21 22 23 21 H 0.000000 22 C 2.253092 0.000000 23 H 2.703849 1.113872 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 -2.097094 0.804504 -0.899176 2 1 0 -2.450890 1.361814 -1.779875 3 6 0 -2.586190 -0.469832 -0.630914 4 1 0 -3.329554 -0.908508 -1.317390 5 6 0 -1.169216 -0.669344 1.418506 6 1 0 -1.489147 -0.941846 2.459398 7 1 0 -0.186323 -1.189449 1.223105 8 6 0 -1.013456 0.833971 1.309639 9 1 0 -0.077943 1.175373 1.827369 10 1 0 -1.879673 1.330968 1.826745 11 8 0 2.240547 -0.131482 0.243465 12 6 0 1.510805 -1.231537 -0.305524 13 6 0 1.565912 1.028012 -0.093062 14 8 0 1.962170 -2.327933 -0.006817 15 8 0 1.998817 2.083445 0.343625 16 6 0 -2.109500 -1.213097 0.419253 17 1 0 -2.473810 -2.243360 0.563355 18 6 0 -1.014371 1.298636 -0.121274 19 1 0 -0.796638 2.395382 -0.161148 20 6 0 0.372772 -0.733532 -1.059885 21 1 0 -0.170220 -1.343881 -1.770494 22 6 0 0.367527 0.694154 -0.974464 23 1 0 0.278789 1.319662 -1.891838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604799 0.7904927 0.6264775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.0362608851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.005721 -0.009009 -0.004025 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.317106039797E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9993 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 -0.009613740 0.003060144 -0.007500035 2 1 -0.000073743 -0.000196236 -0.000873747 3 6 0.013430445 0.002643982 0.009429766 4 1 0.000970086 0.000363850 -0.000315732 5 6 0.001866244 -0.003723236 0.001452888 6 1 0.000869266 0.000424280 -0.000114983 7 1 0.003825871 -0.006942471 -0.003222651 8 6 0.001844008 -0.004637913 0.002406391 9 1 0.000251414 -0.000239192 0.001803685 10 1 -0.000161196 -0.001040414 -0.000692038 11 8 0.003183720 -0.001093591 0.002849240 12 6 0.002896819 0.000851664 0.001528106 13 6 -0.000927785 0.005750435 -0.002523598 14 8 -0.000190206 -0.000684587 0.002367139 15 8 -0.001585442 -0.000054028 -0.001661583 16 6 -0.002702402 0.005404527 -0.000027450 17 1 -0.001687108 -0.002036045 0.001997615 18 6 -0.013789711 -0.001189660 0.000016700 19 1 0.001345684 0.004134202 -0.001254662 20 6 -0.012495114 0.002468861 0.000258158 21 1 0.003265735 -0.000177028 -0.000692670 22 6 0.010610789 -0.001539602 -0.009025654 23 1 -0.001133634 -0.001547943 0.003795114 ------------------------------------------------------------------- Cartesian Forces: Max 0.013789711 RMS 0.004333381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012616641 RMS 0.002068039 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11864 0.00137 0.00368 0.00574 0.00883 Eigenvalues --- 0.00901 0.01181 0.01315 0.01566 0.01680 Eigenvalues --- 0.01852 0.02180 0.02485 0.02794 0.03083 Eigenvalues --- 0.03567 0.03741 0.03843 0.04155 0.04354 Eigenvalues --- 0.05088 0.05307 0.05593 0.05966 0.06579 Eigenvalues --- 0.06960 0.07357 0.08294 0.08584 0.09690 Eigenvalues --- 0.10312 0.10974 0.11248 0.14048 0.15069 Eigenvalues --- 0.16137 0.16464 0.20980 0.21502 0.23069 Eigenvalues --- 0.26052 0.29830 0.31426 0.32510 0.34288 Eigenvalues --- 0.36690 0.37754 0.40102 0.40312 0.40535 Eigenvalues --- 0.40779 0.41591 0.42955 0.45291 0.47451 Eigenvalues --- 0.47604 0.48936 0.61353 0.66507 0.78406 Eigenvalues --- 0.99009 0.99793 1.12860 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D56 1 -0.69563 -0.32296 -0.21376 0.17607 0.14648 D59 D80 D8 D52 D84 1 0.14632 -0.14490 -0.13255 -0.12007 0.11533 RFO step: Lambda0=8.128976370D-05 Lambda=-8.52501238D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04782178 RMS(Int)= 0.00204515 Iteration 2 RMS(Cart)= 0.00201854 RMS(Int)= 0.00096820 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00096820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00014 0.00000 -0.00407 -0.00407 2.07583 R2 2.62877 0.01262 0.00000 0.11336 0.11427 2.74303 R3 2.68686 0.00210 0.00000 -0.00200 -0.00081 2.68605 R4 2.08408 0.00063 0.00000 -0.00181 -0.00181 2.08228 R5 2.59280 0.00126 0.00000 -0.02589 -0.02620 2.56660 R6 2.12127 0.00036 0.00000 0.00352 0.00352 2.12479 R7 2.13361 -0.00230 0.00000 0.00599 0.00599 2.13960 R8 2.86346 0.00255 0.00000 0.02400 0.02365 2.88711 R9 2.78906 0.00679 0.00000 -0.00175 -0.00187 2.78719 R10 2.12103 -0.00023 0.00000 -0.00333 -0.00333 2.11770 R11 2.12520 0.00039 0.00000 -0.00317 -0.00317 2.12202 R12 2.84304 0.01015 0.00000 0.04077 0.04069 2.88373 R13 2.70174 -0.00034 0.00000 0.00427 0.00419 2.70592 R14 2.61357 0.00443 0.00000 0.02305 0.02241 2.63599 R15 2.31060 0.00233 0.00000 0.00486 0.00486 2.31546 R16 2.74641 -0.00070 0.00000 -0.02992 -0.02934 2.71707 R17 2.30828 0.00208 0.00000 0.00122 0.00122 2.30950 R18 2.88111 -0.00309 0.00000 -0.00436 -0.00468 2.87643 R19 2.08293 0.00029 0.00000 0.00155 0.00155 2.08448 R20 5.53516 0.00172 0.00000 0.08454 0.08437 5.61952 R21 2.11434 0.00035 0.00000 0.00835 0.00835 2.12269 R22 3.27472 -0.00525 0.00000 -0.11107 -0.11124 3.16349 R23 2.04609 0.00065 0.00000 -0.00357 -0.00357 2.04252 R24 2.70278 0.00229 0.00000 -0.02478 -0.02498 2.67780 R25 2.10491 -0.00179 0.00000 0.00475 0.00475 2.10966 A1 2.10035 0.00083 0.00000 -0.01375 -0.01408 2.08627 A2 2.10203 -0.00044 0.00000 0.01946 0.01924 2.12127 A3 2.07213 -0.00040 0.00000 -0.00179 -0.00168 2.07046 A4 2.07297 0.00103 0.00000 -0.01897 -0.01825 2.05473 A5 2.11964 -0.00184 0.00000 -0.00961 -0.01101 2.10863 A6 2.08878 0.00079 0.00000 0.02801 0.02866 2.11744 A7 1.87210 -0.00218 0.00000 -0.01783 -0.01775 1.85435 A8 1.91427 0.00211 0.00000 -0.01389 -0.01358 1.90068 A9 1.93563 -0.00011 0.00000 -0.02186 -0.02154 1.91409 A10 1.93381 -0.00187 0.00000 0.00372 0.00308 1.93690 A11 1.84183 0.00357 0.00000 0.03031 0.03027 1.87209 A12 1.96314 -0.00160 0.00000 0.01929 0.01827 1.98141 A13 1.93297 -0.00242 0.00000 -0.01538 -0.01512 1.91785 A14 1.90311 0.00054 0.00000 -0.00779 -0.00784 1.89527 A15 1.95486 0.00176 0.00000 0.01203 0.01162 1.96648 A16 1.87075 0.00033 0.00000 0.01069 0.01056 1.88131 A17 1.92333 0.00161 0.00000 0.00299 0.00308 1.92641 A18 1.87588 -0.00186 0.00000 -0.00229 -0.00204 1.87383 A19 1.87827 0.00132 0.00000 0.00890 0.00754 1.88582 A20 1.99074 0.00095 0.00000 0.01227 0.01201 2.00276 A21 1.91276 -0.00162 0.00000 -0.01615 -0.01601 1.89675 A22 2.37911 0.00068 0.00000 0.00479 0.00454 2.38365 A23 2.05389 0.00124 0.00000 0.01416 0.01460 2.06850 A24 1.91824 -0.00119 0.00000 -0.01496 -0.01616 1.90208 A25 2.31103 -0.00005 0.00000 0.00095 0.00140 2.31243 A26 2.14120 0.00301 0.00000 0.00482 0.00343 2.14463 A27 2.08470 -0.00097 0.00000 0.03823 0.04074 2.12543 A28 1.38902 -0.00086 0.00000 0.03712 0.03670 1.42572 A29 2.05603 -0.00209 0.00000 -0.04124 -0.04301 2.01302 A30 1.30950 0.00313 0.00000 0.00033 0.00030 1.30980 A31 2.09342 -0.00013 0.00000 -0.07797 -0.07919 2.01423 A32 1.99708 -0.00082 0.00000 -0.01986 -0.02030 1.97678 A33 2.05936 -0.00175 0.00000 -0.04140 -0.04304 2.01632 A34 1.78919 -0.00149 0.00000 0.05911 0.05911 1.84829 A35 1.91402 0.00180 0.00000 -0.00139 -0.00238 1.91164 A36 1.93912 0.00139 0.00000 -0.01751 -0.01700 1.92212 A37 1.74081 0.00112 0.00000 0.03397 0.03462 1.77543 A38 1.92344 -0.00172 0.00000 -0.02958 -0.02976 1.89369 A39 2.14146 -0.00118 0.00000 -0.00414 -0.01054 2.13093 A40 1.89012 0.00128 0.00000 0.02685 0.02563 1.91575 A41 1.38384 -0.00032 0.00000 -0.10393 -0.10322 1.28062 A42 1.70133 0.00011 0.00000 -0.01389 -0.01331 1.68802 A43 2.21437 0.00043 0.00000 0.02279 0.01634 2.23071 A44 1.83982 -0.00065 0.00000 0.00895 0.00955 1.84937 A45 1.82372 0.00030 0.00000 0.00022 0.00009 1.82381 A46 1.99959 -0.00039 0.00000 -0.03500 -0.03524 1.96436 A47 1.96117 0.00161 0.00000 0.02988 0.02857 1.98974 A48 1.71739 0.00115 0.00000 0.00552 0.00559 1.72298 A49 2.10791 -0.00179 0.00000 -0.00458 -0.00490 2.10301 D1 0.00318 0.00048 0.00000 0.02552 0.02496 0.02814 D2 3.08033 0.00027 0.00000 0.01642 0.01622 3.09654 D3 -2.99788 0.00066 0.00000 -0.00767 -0.00796 -3.00584 D4 0.07927 0.00045 0.00000 -0.01677 -0.01670 0.06256 D5 2.69539 -0.00022 0.00000 -0.04817 -0.04779 2.64760 D6 0.40382 -0.00025 0.00000 0.02032 0.01882 0.42264 D7 -1.48664 0.00006 0.00000 -0.04106 -0.04072 -1.52735 D8 -0.58687 -0.00030 0.00000 -0.01771 -0.01698 -0.60386 D9 -2.87844 -0.00032 0.00000 0.05079 0.04962 -2.82882 D10 1.51429 -0.00001 0.00000 -0.01060 -0.00991 1.50437 D11 0.12302 0.00207 0.00000 0.09018 0.08956 0.21258 D12 -3.07366 0.00095 0.00000 0.12853 0.12863 -2.94503 D13 -1.00330 0.00024 0.00000 0.06259 0.06202 -0.94128 D14 -3.08359 0.00186 0.00000 0.07928 0.07873 -3.00486 D15 0.00291 0.00075 0.00000 0.11763 0.11781 0.12072 D16 2.07327 0.00004 0.00000 0.05168 0.05120 2.12446 D17 1.29987 -0.00023 0.00000 0.07653 0.07664 1.37651 D18 -0.75458 0.00047 0.00000 0.07728 0.07726 -0.67731 D19 -2.82853 0.00135 0.00000 0.07778 0.07780 -2.75072 D20 -0.76362 0.00228 0.00000 0.10488 0.10484 -0.65878 D21 -2.81807 0.00298 0.00000 0.10562 0.10546 -2.71260 D22 1.39117 0.00386 0.00000 0.10613 0.10600 1.49718 D23 -2.82045 0.00006 0.00000 0.05165 0.05157 -2.76888 D24 1.40829 0.00076 0.00000 0.05239 0.05219 1.46047 D25 -0.66566 0.00164 0.00000 0.05290 0.05273 -0.61293 D26 2.34470 -0.00134 0.00000 -0.12651 -0.12686 2.21785 D27 -0.74266 -0.00027 0.00000 -0.16661 -0.16602 -0.90868 D28 -2.77253 -0.00163 0.00000 -0.08012 -0.08045 -2.85298 D29 -1.91672 -0.00196 0.00000 -0.14138 -0.14195 -2.05867 D30 1.27911 -0.00090 0.00000 -0.18149 -0.18112 1.09798 D31 -0.75077 -0.00226 0.00000 -0.09499 -0.09555 -0.84632 D32 0.19373 -0.00285 0.00000 -0.10614 -0.10624 0.08749 D33 -2.89363 -0.00178 0.00000 -0.14624 -0.14541 -3.03904 D34 1.35968 -0.00314 0.00000 -0.05974 -0.05984 1.29984 D35 0.87874 0.00066 0.00000 -0.00386 -0.00406 0.87468 D36 -3.04456 -0.00088 0.00000 -0.08494 -0.08536 -3.12992 D37 -1.13691 0.00214 0.00000 -0.05430 -0.05433 -1.19124 D38 3.03894 -0.00004 0.00000 -0.01298 -0.01307 3.02588 D39 -0.88436 -0.00157 0.00000 -0.09406 -0.09437 -0.97873 D40 1.02329 0.00144 0.00000 -0.06342 -0.06334 0.95995 D41 -1.21123 0.00016 0.00000 0.00007 0.00004 -1.21119 D42 1.14866 -0.00138 0.00000 -0.08102 -0.08127 1.06739 D43 3.05631 0.00164 0.00000 -0.05037 -0.05024 3.00607 D44 -3.06699 -0.00071 0.00000 -0.07579 -0.07622 3.13997 D45 0.04441 -0.00044 0.00000 -0.05154 -0.05186 -0.00745 D46 3.07972 0.00108 0.00000 0.10390 0.10404 -3.09942 D47 -0.05621 0.00136 0.00000 0.08089 0.08083 0.02462 D48 -1.85606 -0.00073 0.00000 0.01655 0.01722 -1.83884 D49 2.85543 0.00121 0.00000 0.16638 0.16494 3.02037 D50 -0.01419 -0.00076 0.00000 0.00006 0.00015 -0.01405 D51 1.24561 -0.00039 0.00000 0.04865 0.04944 1.29505 D52 -0.32608 0.00155 0.00000 0.19848 0.19716 -0.12892 D53 3.08748 -0.00042 0.00000 0.03216 0.03237 3.11985 D54 2.11737 -0.00020 0.00000 -0.04246 -0.04274 2.07463 D55 0.04711 -0.00187 0.00000 -0.08027 -0.07958 -0.03247 D56 -2.29802 0.00062 0.00000 -0.04591 -0.04605 -2.34406 D57 -1.01743 0.00013 0.00000 -0.07011 -0.07044 -1.08788 D58 -3.08769 -0.00154 0.00000 -0.10792 -0.10729 3.08820 D59 0.85037 0.00095 0.00000 -0.07356 -0.07375 0.77661 D60 3.03139 0.00338 0.00000 0.00325 0.00221 3.03360 D61 -1.13859 0.00201 0.00000 -0.03400 -0.03410 -1.17268 D62 1.06464 0.00242 0.00000 -0.01139 -0.01166 1.05298 D63 0.79509 0.00095 0.00000 0.01594 0.01560 0.81068 D64 2.90830 -0.00041 0.00000 -0.02131 -0.02071 2.88759 D65 -1.17167 0.00000 0.00000 0.00131 0.00173 -1.16993 D66 -1.19066 0.00176 0.00000 0.06040 0.05850 -1.13215 D67 0.92255 0.00039 0.00000 0.02315 0.02220 0.94475 D68 3.12578 0.00081 0.00000 0.04576 0.04464 -3.11277 D69 -3.01307 -0.00118 0.00000 -0.01228 -0.01176 -3.02483 D70 -1.03714 -0.00042 0.00000 0.00728 0.00816 -1.02898 D71 1.20245 -0.00100 0.00000 0.02067 0.02127 1.22372 D72 -0.87225 -0.00234 0.00000 -0.00931 -0.00927 -0.88152 D73 1.10367 -0.00158 0.00000 0.01026 0.01066 1.11433 D74 -2.93992 -0.00217 0.00000 0.02365 0.02376 -2.91616 D75 1.14554 0.00080 0.00000 -0.00012 -0.00101 1.14453 D76 3.12146 0.00156 0.00000 0.01944 0.01891 3.14038 D77 -0.92213 0.00098 0.00000 0.03283 0.03202 -0.89011 D78 -0.01866 0.00146 0.00000 0.04572 0.04624 0.02758 D79 -2.00448 0.00130 0.00000 0.02120 0.02114 -1.98333 D80 2.26465 -0.00033 0.00000 -0.00855 -0.00777 2.25688 D81 1.97492 0.00000 0.00000 0.01539 0.01522 1.99014 D82 -0.01090 -0.00016 0.00000 -0.00912 -0.00988 -0.02078 D83 -2.02496 -0.00179 0.00000 -0.03888 -0.03879 -2.06375 D84 -2.87375 -0.00031 0.00000 -0.12416 -0.12529 -2.99905 D85 1.42361 -0.00046 0.00000 -0.14867 -0.15039 1.27322 D86 -0.59045 -0.00209 0.00000 -0.17842 -0.17930 -0.76975 Item Value Threshold Converged? Maximum Force 0.012617 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.182540 0.001800 NO RMS Displacement 0.047602 0.001200 NO Predicted change in Energy=-6.739832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.211382 2.307229 -0.542236 2 1 0 -5.484586 3.292846 -0.942967 3 6 0 -4.116052 2.198079 0.403985 4 1 0 -3.608649 3.127013 0.710239 5 6 0 -4.322173 -0.281754 0.457904 6 1 0 -3.472957 -0.988112 0.247797 7 1 0 -4.919998 -0.746626 1.299593 8 6 0 -5.172261 -0.140703 -0.803684 9 1 0 -5.846502 -1.029441 -0.910320 10 1 0 -4.489451 -0.119150 -1.694903 11 8 0 -7.761232 -0.995198 1.314268 12 6 0 -7.012180 -0.232393 2.266856 13 6 0 -7.901074 -0.226292 0.158852 14 8 0 -6.817726 -0.796715 3.336934 15 8 0 -8.553293 -0.681085 -0.769259 16 6 0 -3.789773 1.000560 0.955500 17 1 0 -3.090015 0.923462 1.804693 18 6 0 -5.986875 1.149536 -0.822815 19 1 0 -6.598941 1.193254 -1.763676 20 6 0 -6.674143 1.035077 1.678169 21 1 0 -6.203488 1.824905 2.246410 22 6 0 -7.175918 1.097645 0.354431 23 1 0 -7.783732 1.972207 0.019739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098483 0.000000 3 C 1.451550 2.210357 0.000000 4 H 2.193056 2.505939 1.101893 0.000000 5 C 2.914414 4.011410 2.488968 3.491773 0.000000 6 H 3.808615 4.877619 3.254193 4.143249 1.124390 7 H 3.578165 4.654585 3.181151 4.131833 1.132228 8 C 2.462165 3.450537 2.836184 3.926170 1.527792 9 H 3.416464 4.337535 3.890853 4.991022 2.180516 10 H 2.781572 3.632825 3.148699 4.134984 2.165410 11 O 4.566658 5.354021 4.930818 5.882297 3.615175 12 C 4.193274 5.006377 4.214859 5.029183 3.242049 13 C 3.760943 4.408826 4.501561 5.474814 3.591802 14 O 5.221376 6.067893 4.986985 5.709057 3.844708 15 O 4.488867 5.023869 5.418043 6.414049 4.423547 16 C 2.443679 3.425075 1.358189 2.148199 1.474917 17 H 3.452983 4.347135 2.153923 2.514448 2.187373 18 C 1.421396 2.204655 2.470720 3.452047 2.541667 19 H 2.158281 2.514684 3.445746 4.336073 3.506386 20 C 2.947582 3.658268 3.085441 3.835406 2.958860 21 H 2.998910 3.583824 2.809124 3.284584 3.343069 22 C 2.475178 3.059862 3.252105 4.119507 3.171326 23 H 2.654249 2.820809 3.694664 4.386534 4.153880 6 7 8 9 10 6 H 0.000000 7 H 1.805136 0.000000 8 C 2.170563 2.203305 0.000000 9 H 2.641336 2.412905 1.120637 0.000000 10 H 2.358482 3.089677 1.122927 1.812674 0.000000 11 O 4.418903 2.852125 3.452340 2.935329 4.530686 12 C 4.144129 2.361622 3.580771 3.476857 4.698140 13 C 4.494051 3.234015 2.894862 2.451417 3.884206 14 O 4.557069 2.784716 4.503623 4.363096 5.585637 15 O 5.190229 4.181540 3.424117 2.732758 4.205639 16 C 2.134486 2.109138 2.511668 3.439814 2.961070 17 H 2.494932 2.528469 3.503117 4.333976 3.910580 18 C 3.469226 3.039453 1.526002 2.185247 2.147646 19 H 4.310006 3.995698 2.176337 2.496948 2.485373 20 C 4.048067 2.528796 3.130128 3.412843 4.181236 21 H 4.400376 3.025984 3.772283 4.270793 4.717120 22 C 4.251314 3.063305 2.624763 2.809170 3.591304 23 H 5.234336 4.151030 3.458641 3.691580 4.262166 11 12 13 14 15 11 O 0.000000 12 C 1.431913 0.000000 13 C 1.394905 2.287761 0.000000 14 O 2.240709 1.225291 3.405764 0.000000 15 O 2.251025 3.434290 1.222136 4.459415 0.000000 16 C 4.459176 3.691034 4.363784 4.250874 5.337962 17 H 5.073662 4.114969 5.213158 4.382077 6.248777 18 C 3.509323 3.536530 2.553572 4.667089 3.152863 19 H 3.951453 4.295163 2.721539 5.479422 2.884701 20 C 2.331566 1.437811 2.324809 2.475394 3.530768 21 H 3.353868 2.210628 3.383357 2.905068 4.571196 22 C 2.375683 2.335204 1.522140 3.551369 2.514702 23 H 3.237562 3.241155 2.206019 4.427627 2.873100 16 17 18 19 20 16 C 0.000000 17 H 1.103058 0.000000 18 C 2.830522 3.917488 0.000000 19 H 3.914393 5.011847 1.123279 0.000000 20 C 2.973724 3.588097 2.596220 3.446299 0.000000 21 H 2.858673 3.271303 3.150109 4.078745 1.080853 22 C 3.440448 4.339148 1.674044 2.197367 1.417030 23 H 4.215620 5.130001 2.148343 2.278392 2.204494 21 22 23 21 H 0.000000 22 C 2.248135 0.000000 23 H 2.734398 1.116385 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 -2.082250 0.894507 -0.876466 2 1 0 -2.473065 1.492068 -1.711242 3 6 0 -2.645339 -0.416517 -0.609741 4 1 0 -3.438685 -0.780245 -1.282403 5 6 0 -1.210406 -0.696172 1.404637 6 1 0 -1.605445 -0.934558 2.430000 7 1 0 -0.246511 -1.279597 1.293004 8 6 0 -0.953945 0.806978 1.310203 9 1 0 0.012450 1.061368 1.817344 10 1 0 -1.777516 1.345354 1.851356 11 8 0 2.194895 -0.187173 0.302670 12 6 0 1.475273 -1.255255 -0.323203 13 6 0 1.587210 1.014648 -0.060792 14 8 0 1.910641 -2.375635 -0.085415 15 8 0 2.079642 2.060661 0.335420 16 6 0 -2.147247 -1.198946 0.382421 17 1 0 -2.432662 -2.259534 0.484534 18 6 0 -0.947907 1.313334 -0.129327 19 1 0 -0.743442 2.417813 -0.138016 20 6 0 0.390643 -0.696129 -1.083634 21 1 0 -0.227001 -1.300516 -1.732845 22 6 0 0.385388 0.714116 -0.945222 23 1 0 0.341929 1.371629 -1.846390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2531288 0.7895642 0.6214910 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.4808111375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.010754 -0.000764 0.011420 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.325662852337E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 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 0.033958557 -0.002406982 0.027529067 2 1 -0.000064284 -0.000511026 0.000817204 3 6 -0.030535181 0.013432199 -0.027348781 4 1 -0.001024921 -0.000627770 -0.000200077 5 6 -0.004981217 -0.005928335 -0.004700005 6 1 0.000576150 0.000329716 -0.000496589 7 1 0.002194693 -0.001811326 -0.004446015 8 6 0.002585847 0.004528384 0.009038274 9 1 -0.000239996 0.000357099 0.000604190 10 1 -0.000738428 -0.000761267 -0.000720758 11 8 -0.002292222 -0.001130674 -0.004369136 12 6 -0.002905901 -0.009083139 0.003082816 13 6 -0.002364557 -0.003863405 0.007819837 14 8 -0.000844953 -0.000403532 -0.003237791 15 8 0.001809917 -0.000722970 0.003041802 16 6 -0.005478775 -0.003745724 0.002338149 17 1 0.001308722 0.001834866 -0.000592515 18 6 0.002613725 -0.010737002 -0.001484633 19 1 0.000950928 0.001474500 0.000311439 20 6 0.006116431 0.009959631 0.010059227 21 1 0.001175212 0.003451005 0.000151805 22 6 0.000290812 0.005289272 -0.022368264 23 1 -0.002110559 0.001076480 0.005170755 ------------------------------------------------------------------- Cartesian Forces: Max 0.033958557 RMS 0.008704610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037146933 RMS 0.003825697 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11816 -0.00742 0.00271 0.00846 0.00893 Eigenvalues --- 0.00960 0.01246 0.01391 0.01577 0.01711 Eigenvalues --- 0.01862 0.02329 0.02531 0.02785 0.03049 Eigenvalues --- 0.03556 0.03741 0.03820 0.04052 0.04319 Eigenvalues --- 0.05017 0.05280 0.05543 0.06071 0.06588 Eigenvalues --- 0.06893 0.07333 0.08293 0.08557 0.09871 Eigenvalues --- 0.10216 0.11049 0.11248 0.13989 0.14960 Eigenvalues --- 0.16062 0.16385 0.20548 0.22455 0.23840 Eigenvalues --- 0.26369 0.29640 0.31411 0.32620 0.34413 Eigenvalues --- 0.36598 0.37743 0.40102 0.40318 0.40521 Eigenvalues --- 0.40840 0.41556 0.42948 0.45274 0.47443 Eigenvalues --- 0.47669 0.48938 0.61130 0.66438 0.78058 Eigenvalues --- 0.98826 0.99795 1.11961 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D80 1 0.70951 0.30737 0.20148 -0.17667 0.14633 D56 D8 D59 R24 D35 1 -0.13633 0.13288 -0.13054 -0.10820 -0.10125 RFO step: Lambda0=1.536700927D-03 Lambda=-1.63160646D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.04615009 RMS(Int)= 0.00152389 Iteration 2 RMS(Cart)= 0.00152117 RMS(Int)= 0.00058898 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00058898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07583 -0.00074 0.00000 0.00357 0.00357 2.07940 R2 2.74303 -0.03715 0.00000 -0.13132 -0.13106 2.61197 R3 2.68605 0.00605 0.00000 -0.00646 -0.00621 2.67984 R4 2.08228 -0.00106 0.00000 -0.00032 -0.00032 2.08196 R5 2.56660 0.00887 0.00000 0.02665 0.02663 2.59323 R6 2.12479 0.00032 0.00000 0.00035 0.00035 2.12514 R7 2.13960 -0.00372 0.00000 0.00516 0.00516 2.14476 R8 2.88711 -0.01054 0.00000 -0.02135 -0.02118 2.86593 R9 2.78719 0.00475 0.00000 0.03176 0.03169 2.81888 R10 2.11770 -0.00020 0.00000 0.00209 0.00209 2.11979 R11 2.12202 0.00011 0.00000 0.00275 0.00275 2.12477 R12 2.88373 -0.00475 0.00000 -0.05174 -0.05158 2.83214 R13 2.70592 0.00089 0.00000 -0.01552 -0.01561 2.69031 R14 2.63599 -0.00347 0.00000 -0.00776 -0.00819 2.62779 R15 2.31546 -0.00278 0.00000 -0.00238 -0.00238 2.31309 R16 2.71707 0.00999 0.00000 0.02229 0.02266 2.73972 R17 2.30950 -0.00301 0.00000 -0.00198 -0.00198 2.30753 R18 2.87643 0.00445 0.00000 0.00265 0.00248 2.87891 R19 2.08448 0.00025 0.00000 -0.00318 -0.00318 2.08130 R20 5.61952 -0.00349 0.00000 -0.11013 -0.10988 5.50964 R21 2.12269 -0.00072 0.00000 0.00143 0.00143 2.12412 R22 3.16349 0.00140 0.00000 0.14834 0.14781 3.31129 R23 2.04252 0.00311 0.00000 0.00113 0.00113 2.04365 R24 2.67780 0.00617 0.00000 0.01652 0.01624 2.69404 R25 2.10966 0.00044 0.00000 -0.00295 -0.00295 2.10671 A1 2.08627 -0.00243 0.00000 0.01200 0.01197 2.09824 A2 2.12127 -0.00236 0.00000 -0.02436 -0.02449 2.09678 A3 2.07046 0.00486 0.00000 0.01292 0.01309 2.08354 A4 2.05473 -0.00025 0.00000 0.02622 0.02632 2.08105 A5 2.10863 -0.00014 0.00000 -0.01616 -0.01639 2.09225 A6 2.11744 0.00048 0.00000 -0.00925 -0.00916 2.10828 A7 1.85435 -0.00122 0.00000 -0.00334 -0.00354 1.85080 A8 1.90068 0.00113 0.00000 -0.00147 -0.00125 1.89943 A9 1.91409 0.00164 0.00000 -0.00851 -0.00865 1.90544 A10 1.93690 0.00032 0.00000 0.02776 0.02788 1.96478 A11 1.87209 0.00303 0.00000 0.00056 0.00123 1.87332 A12 1.98141 -0.00467 0.00000 -0.01450 -0.01546 1.96594 A13 1.91785 -0.00062 0.00000 0.00279 0.00314 1.92099 A14 1.89527 0.00009 0.00000 -0.00756 -0.00749 1.88777 A15 1.96648 0.00147 0.00000 0.00107 0.00035 1.96683 A16 1.88131 0.00009 0.00000 -0.00782 -0.00794 1.87337 A17 1.92641 0.00049 0.00000 0.00175 0.00167 1.92808 A18 1.87383 -0.00160 0.00000 0.00925 0.00975 1.88358 A19 1.88582 0.00050 0.00000 -0.00377 -0.00448 1.88133 A20 2.00276 -0.00206 0.00000 -0.00258 -0.00272 2.00004 A21 1.89675 -0.00008 0.00000 0.00582 0.00606 1.90281 A22 2.38365 0.00214 0.00000 -0.00318 -0.00332 2.38033 A23 2.06850 -0.00414 0.00000 -0.02077 -0.02049 2.04801 A24 1.90208 0.00390 0.00000 0.01471 0.01414 1.91622 A25 2.31243 0.00026 0.00000 0.00601 0.00629 2.31873 A26 2.14463 0.00042 0.00000 0.02223 0.02122 2.16585 A27 2.12543 0.00048 0.00000 -0.01059 -0.01162 2.11381 A28 1.42572 -0.00226 0.00000 0.00443 0.00407 1.42980 A29 2.01302 -0.00091 0.00000 -0.01103 -0.00986 2.00316 A30 1.30980 0.00498 0.00000 0.04249 0.04284 1.35264 A31 2.01423 -0.00129 0.00000 -0.08135 -0.08217 1.93206 A32 1.97678 -0.00138 0.00000 0.05289 0.05256 2.02934 A33 2.01632 0.00124 0.00000 -0.03752 -0.03875 1.97757 A34 1.84829 -0.00238 0.00000 -0.03530 -0.03502 1.81328 A35 1.91164 -0.00073 0.00000 0.03047 0.03077 1.94241 A36 1.92212 0.00482 0.00000 -0.03107 -0.03066 1.89146 A37 1.77543 -0.00121 0.00000 0.01066 0.01027 1.78570 A38 1.89369 0.00318 0.00000 -0.02863 -0.02808 1.86561 A39 2.13093 0.00303 0.00000 0.02283 0.01915 2.15008 A40 1.91575 -0.00197 0.00000 -0.00706 -0.00799 1.90775 A41 1.28062 0.00023 0.00000 -0.07669 -0.07642 1.20420 A42 1.68802 -0.00339 0.00000 0.00288 0.00267 1.69069 A43 2.23071 -0.00100 0.00000 -0.00305 -0.00541 2.22530 A44 1.84937 0.00354 0.00000 0.01482 0.01471 1.86408 A45 1.82381 -0.00241 0.00000 -0.01145 -0.01120 1.81261 A46 1.96436 0.00116 0.00000 0.00982 0.00925 1.97361 A47 1.98974 -0.00207 0.00000 -0.02319 -0.02356 1.96617 A48 1.72298 0.00279 0.00000 0.02585 0.02578 1.74876 A49 2.10301 -0.00202 0.00000 -0.01140 -0.01118 2.09183 D1 0.02814 -0.00006 0.00000 -0.00739 -0.00734 0.02080 D2 3.09654 0.00146 0.00000 0.00467 0.00548 3.10202 D3 -3.00584 -0.00064 0.00000 -0.01167 -0.01188 -3.01772 D4 0.06256 0.00088 0.00000 0.00039 0.00094 0.06351 D5 2.64760 -0.00085 0.00000 0.01604 0.01642 2.66402 D6 0.42264 0.00036 0.00000 -0.04281 -0.04173 0.38091 D7 -1.52735 0.00270 0.00000 -0.01496 -0.01558 -1.54293 D8 -0.60386 -0.00025 0.00000 0.02280 0.02330 -0.58056 D9 -2.82882 0.00095 0.00000 -0.03605 -0.03485 -2.86367 D10 1.50437 0.00330 0.00000 -0.00820 -0.00870 1.49568 D11 0.21258 -0.00006 0.00000 -0.00195 -0.00196 0.21062 D12 -2.94503 -0.00161 0.00000 0.04536 0.04468 -2.90035 D13 -0.94128 -0.00447 0.00000 -0.04948 -0.05057 -0.99186 D14 -3.00486 0.00148 0.00000 0.01203 0.01255 -2.99230 D15 0.12072 -0.00007 0.00000 0.05934 0.05920 0.17991 D16 2.12446 -0.00292 0.00000 -0.03550 -0.03605 2.08841 D17 1.37651 0.00049 0.00000 0.10656 0.10665 1.48316 D18 -0.67731 0.00068 0.00000 0.11882 0.11879 -0.55852 D19 -2.75072 0.00171 0.00000 0.11165 0.11140 -2.63932 D20 -0.65878 0.00111 0.00000 0.09554 0.09543 -0.56335 D21 -2.71260 0.00130 0.00000 0.10780 0.10757 -2.60503 D22 1.49718 0.00233 0.00000 0.10063 0.10018 1.59736 D23 -2.76888 0.00024 0.00000 0.08462 0.08440 -2.68449 D24 1.46047 0.00043 0.00000 0.09688 0.09654 1.55702 D25 -0.61293 0.00147 0.00000 0.08971 0.08915 -0.52378 D26 2.21785 -0.00124 0.00000 -0.05952 -0.06017 2.15768 D27 -0.90868 0.00020 0.00000 -0.10400 -0.10411 -1.01280 D28 -2.85298 -0.00046 0.00000 -0.03189 -0.03156 -2.88454 D29 -2.05867 -0.00021 0.00000 -0.06749 -0.06806 -2.12673 D30 1.09798 0.00123 0.00000 -0.11197 -0.11200 0.98598 D31 -0.84632 0.00057 0.00000 -0.03986 -0.03944 -0.88576 D32 0.08749 -0.00067 0.00000 -0.04127 -0.04192 0.04556 D33 -3.03904 0.00077 0.00000 -0.08575 -0.08587 -3.12491 D34 1.29984 0.00011 0.00000 -0.01364 -0.01331 1.28653 D35 0.87468 -0.00065 0.00000 -0.06915 -0.07013 0.80455 D36 -3.12992 -0.00074 0.00000 -0.04998 -0.04918 3.10409 D37 -1.19124 -0.00005 0.00000 -0.03740 -0.03741 -1.22865 D38 3.02588 -0.00004 0.00000 -0.06345 -0.06454 2.96133 D39 -0.97873 -0.00013 0.00000 -0.04429 -0.04359 -1.02232 D40 0.95995 0.00057 0.00000 -0.03171 -0.03182 0.92813 D41 -1.21119 -0.00059 0.00000 -0.06651 -0.06748 -1.27867 D42 1.06739 -0.00068 0.00000 -0.04734 -0.04653 1.02086 D43 3.00607 0.00001 0.00000 -0.03477 -0.03476 2.97131 D44 3.13997 0.00057 0.00000 -0.04568 -0.04520 3.09478 D45 -0.00745 0.00060 0.00000 -0.03816 -0.03775 -0.04520 D46 -3.09942 -0.00037 0.00000 0.05822 0.05813 -3.04129 D47 0.02462 0.00045 0.00000 0.05599 0.05601 0.08063 D48 -1.83884 0.00188 0.00000 0.01697 0.01679 -1.82206 D49 3.02037 -0.00100 0.00000 0.12056 0.12160 -3.14121 D50 -0.01405 -0.00143 0.00000 0.00407 0.00394 -0.01010 D51 1.29505 0.00188 0.00000 0.02693 0.02662 1.32167 D52 -0.12892 -0.00099 0.00000 0.13051 0.13143 0.00251 D53 3.11985 -0.00142 0.00000 0.01402 0.01377 3.13362 D54 2.07463 -0.00314 0.00000 -0.07757 -0.07794 1.99669 D55 -0.03247 -0.00127 0.00000 -0.05250 -0.05244 -0.08491 D56 -2.34406 0.00244 0.00000 -0.03563 -0.03566 -2.37972 D57 -1.08788 -0.00222 0.00000 -0.08058 -0.08086 -1.16874 D58 3.08820 -0.00035 0.00000 -0.05551 -0.05536 3.03285 D59 0.77661 0.00336 0.00000 -0.03864 -0.03858 0.73804 D60 3.03360 -0.00284 0.00000 0.00247 0.00135 3.03495 D61 -1.17268 -0.00006 0.00000 0.01463 0.01450 -1.15818 D62 1.05298 -0.00015 0.00000 0.01681 0.01639 1.06937 D63 0.81068 -0.00237 0.00000 -0.00363 -0.00434 0.80634 D64 2.88759 0.00041 0.00000 0.00852 0.00881 2.89640 D65 -1.16993 0.00031 0.00000 0.01070 0.01070 -1.15923 D66 -1.13215 -0.00351 0.00000 -0.01685 -0.01674 -1.14889 D67 0.94475 -0.00073 0.00000 -0.00469 -0.00359 0.94116 D68 -3.11277 -0.00083 0.00000 -0.00251 -0.00170 -3.11447 D69 -3.02483 0.00317 0.00000 0.02615 0.02576 -2.99907 D70 -1.02898 0.00138 0.00000 0.00950 0.00906 -1.01992 D71 1.22372 -0.00031 0.00000 0.00057 -0.00012 1.22359 D72 -0.88152 0.00280 0.00000 0.05043 0.05080 -0.83072 D73 1.11433 0.00100 0.00000 0.03378 0.03410 1.14843 D74 -2.91616 -0.00069 0.00000 0.02485 0.02491 -2.89124 D75 1.14453 0.00333 0.00000 0.07789 0.07819 1.22272 D76 3.14038 0.00153 0.00000 0.06124 0.06149 -3.08132 D77 -0.89011 -0.00016 0.00000 0.05231 0.05231 -0.83780 D78 0.02758 0.00151 0.00000 0.02808 0.02777 0.05535 D79 -1.98333 -0.00023 0.00000 0.02880 0.02827 -1.95506 D80 2.25688 -0.00071 0.00000 0.02208 0.02166 2.27854 D81 1.99014 0.00298 0.00000 -0.00404 -0.00396 1.98618 D82 -0.02078 0.00123 0.00000 -0.00333 -0.00346 -0.02424 D83 -2.06375 0.00075 0.00000 -0.01004 -0.01007 -2.07382 D84 -2.99905 0.00074 0.00000 -0.09887 -0.09825 -3.09730 D85 1.27322 -0.00100 0.00000 -0.09816 -0.09775 1.17547 D86 -0.76975 -0.00148 0.00000 -0.10487 -0.10436 -0.87411 Item Value Threshold Converged? Maximum Force 0.037147 0.000450 NO RMS Force 0.003826 0.000300 NO Maximum Displacement 0.244135 0.001800 NO RMS Displacement 0.046096 0.001200 NO Predicted change in Energy=-9.388612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.174049 2.308468 -0.531703 2 1 0 -5.458743 3.285470 -0.950310 3 6 0 -4.166415 2.222232 0.410476 4 1 0 -3.667243 3.143709 0.750342 5 6 0 -4.337546 -0.302255 0.439687 6 1 0 -3.455456 -0.960296 0.208238 7 1 0 -4.898476 -0.814691 1.282835 8 6 0 -5.179059 -0.153122 -0.813168 9 1 0 -5.892129 -1.014426 -0.902599 10 1 0 -4.492852 -0.192492 -1.703000 11 8 0 -7.706903 -1.011453 1.316812 12 6 0 -6.982933 -0.233971 2.264531 13 6 0 -7.908232 -0.225452 0.187498 14 8 0 -6.781108 -0.793275 3.334438 15 8 0 -8.609180 -0.687068 -0.699431 16 6 0 -3.848637 1.006593 0.962188 17 1 0 -3.219205 0.937685 1.863354 18 6 0 -5.920698 1.148377 -0.859949 19 1 0 -6.505157 1.251021 -1.814585 20 6 0 -6.674048 1.056291 1.679951 21 1 0 -6.127286 1.828135 2.204206 22 6 0 -7.186810 1.106402 0.350679 23 1 0 -7.800234 1.978464 0.025021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100370 0.000000 3 C 1.382196 2.156925 0.000000 4 H 2.147494 2.474223 1.101725 0.000000 5 C 2.908473 4.007611 2.530450 3.524270 0.000000 6 H 3.766417 4.835486 3.267239 4.145068 1.124575 7 H 3.622514 4.702356 3.243428 4.179523 1.134959 8 C 2.477634 3.452672 2.857457 3.949587 1.516585 9 H 3.419770 4.321944 3.895923 4.997241 2.173856 10 H 2.844428 3.687236 3.225560 4.222647 2.151110 11 O 4.566643 5.353280 4.879879 5.822809 3.553150 12 C 4.189866 5.004480 4.171718 4.969436 3.214466 13 C 3.796545 4.429580 4.476837 5.445551 3.580405 14 O 5.210614 6.061673 4.947672 5.645666 3.819906 15 O 4.560865 5.076343 5.425319 6.418678 4.437627 16 C 2.383968 3.382805 1.372278 2.155237 1.491685 17 H 3.381827 4.294685 2.158268 2.511189 2.194303 18 C 1.418111 2.188317 2.417572 3.413567 2.509932 19 H 2.129749 2.445596 3.371034 4.267889 3.491841 20 C 2.951162 3.655746 3.042895 3.776554 2.973742 21 H 2.936763 3.538608 2.686596 3.145833 3.294733 22 C 2.504948 3.070362 3.220472 4.086282 3.179708 23 H 2.704754 2.853440 3.662328 4.354940 4.166994 6 7 8 9 10 6 H 0.000000 7 H 1.805067 0.000000 8 C 2.160002 2.215768 0.000000 9 H 2.678483 2.409017 1.121745 0.000000 10 H 2.306197 3.076828 1.124380 1.809473 0.000000 11 O 4.393900 2.815516 3.415193 2.866915 4.485542 12 C 4.147166 2.376115 3.568295 3.439429 4.684392 13 C 4.513052 3.256623 2.907740 2.423935 3.903830 14 O 4.567383 2.784571 4.492103 4.334936 5.565324 15 O 5.240171 4.208918 3.473294 2.744231 4.265667 16 C 2.142822 2.126511 2.503367 3.426049 2.992665 17 H 2.529339 2.495551 3.492084 4.313439 3.952006 18 C 3.415399 3.080600 1.498705 2.163412 2.132466 19 H 4.275795 4.054948 2.175544 2.517890 2.479023 20 C 4.073315 2.609776 3.148541 3.401298 4.214431 21 H 4.347174 3.056703 3.732166 4.217546 4.692608 22 C 4.267849 3.129854 2.640455 2.782951 3.627965 23 H 5.248522 4.219480 3.480917 3.668615 4.317162 11 12 13 14 15 11 O 0.000000 12 C 1.423650 0.000000 13 C 1.390569 2.273833 0.000000 14 O 2.230585 1.224032 3.390585 0.000000 15 O 2.232614 3.411018 1.221090 4.430037 0.000000 16 C 4.368579 3.613711 4.312585 4.179291 5.319044 17 H 4.923137 3.962243 5.113546 4.224626 6.185428 18 C 3.548758 3.577933 2.633409 4.701404 3.259227 19 H 4.045816 4.367226 2.856033 5.546867 3.070289 20 C 2.339705 1.449800 2.322389 2.483885 3.527817 21 H 3.368370 2.233395 3.384686 2.928600 4.573527 22 C 2.385208 2.345420 1.523454 3.560363 2.518413 23 H 3.258379 3.252423 2.212534 4.435470 2.878244 16 17 18 19 20 16 C 0.000000 17 H 1.101377 0.000000 18 C 2.762919 3.841722 0.000000 19 H 3.850625 4.941953 1.124037 0.000000 20 C 2.915578 3.461740 2.650869 3.504030 0.000000 21 H 2.722091 3.060395 3.145441 4.077565 1.081451 22 C 3.395188 4.249534 1.752262 2.274628 1.425623 23 H 4.175875 5.044652 2.237157 2.364434 2.203972 21 22 23 21 H 0.000000 22 C 2.253675 0.000000 23 H 2.751400 1.114825 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 -2.127016 0.849269 -0.848066 2 1 0 -2.523065 1.461794 -1.671942 3 6 0 -2.614585 -0.426009 -0.632641 4 1 0 -3.388274 -0.827248 -1.306593 5 6 0 -1.173437 -0.685456 1.431083 6 1 0 -1.615221 -0.916749 2.439052 7 1 0 -0.208409 -1.279465 1.367798 8 6 0 -0.944203 0.810201 1.328652 9 1 0 0.045299 1.079894 1.783034 10 1 0 -1.741023 1.328805 1.928951 11 8 0 2.164712 -0.182725 0.322527 12 6 0 1.464334 -1.243019 -0.319367 13 6 0 1.588381 1.015317 -0.085170 14 8 0 1.906365 -2.360323 -0.085927 15 8 0 2.126286 2.049142 0.279419 16 6 0 -2.083271 -1.201108 0.367396 17 1 0 -2.287275 -2.282205 0.418797 18 6 0 -1.028170 1.312779 -0.080774 19 1 0 -0.893573 2.427844 -0.125191 20 6 0 0.380227 -0.686089 -1.104518 21 1 0 -0.300294 -1.291530 -1.687500 22 6 0 0.372745 0.732027 -0.958604 23 1 0 0.322903 1.382642 -1.862513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570952 0.7908389 0.6258622 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8225193466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001207 -0.003815 -0.002863 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.338445261914E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9993 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 -0.011623017 0.005223645 -0.014055946 2 1 -0.001436293 0.000505094 -0.000197594 3 6 0.018342449 -0.003299473 0.014398598 4 1 0.000713344 -0.000037074 0.001735354 5 6 0.005758861 0.006990052 0.005138874 6 1 0.000890738 0.000284672 0.000573896 7 1 0.001889898 0.000476061 -0.006681279 8 6 0.004611824 -0.005710756 0.004014754 9 1 -0.000130477 -0.000555374 0.000152513 10 1 -0.000840258 -0.000409810 -0.001665667 11 8 -0.002704476 -0.001237156 -0.000076831 12 6 0.000680411 -0.000021179 0.002994361 13 6 0.000299504 0.001360482 -0.001588201 14 8 0.000867399 -0.000413026 -0.000570783 15 8 0.000433045 -0.000350126 -0.001225548 16 6 -0.010848970 -0.009606094 0.006624253 17 1 0.003330090 0.001339215 -0.000966080 18 6 -0.020154822 0.002153085 -0.003856714 19 1 -0.001479162 -0.002184326 0.004004495 20 6 0.008689996 0.001467387 -0.003506728 21 1 -0.002240074 0.002879935 0.001911148 22 6 0.001955756 0.001896972 -0.007990520 23 1 0.002994234 -0.000752205 0.000833646 ------------------------------------------------------------------- Cartesian Forces: Max 0.020154822 RMS 0.005494638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022464297 RMS 0.002728404 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11848 -0.00478 0.00300 0.00877 0.00936 Eigenvalues --- 0.01009 0.01265 0.01384 0.01589 0.01725 Eigenvalues --- 0.01877 0.02320 0.02535 0.02796 0.02993 Eigenvalues --- 0.03538 0.03764 0.03825 0.03973 0.04327 Eigenvalues --- 0.04959 0.05285 0.05488 0.06136 0.06575 Eigenvalues --- 0.06933 0.07337 0.08345 0.08593 0.10008 Eigenvalues --- 0.10172 0.11094 0.11274 0.13935 0.14886 Eigenvalues --- 0.16027 0.16374 0.20405 0.22686 0.24777 Eigenvalues --- 0.29331 0.29562 0.31370 0.33137 0.34939 Eigenvalues --- 0.36639 0.37765 0.40104 0.40339 0.40524 Eigenvalues --- 0.41085 0.41525 0.42949 0.45308 0.47465 Eigenvalues --- 0.47803 0.48936 0.61141 0.66458 0.78004 Eigenvalues --- 0.98703 0.99806 1.11590 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D80 1 0.70540 0.30425 0.21233 -0.17672 0.14769 D56 D8 D59 R24 D35 1 -0.13797 0.13542 -0.13241 -0.10813 -0.10461 RFO step: Lambda0=2.252313576D-04 Lambda=-7.23312203D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.06109820 RMS(Int)= 0.00252706 Iteration 2 RMS(Cart)= 0.00291489 RMS(Int)= 0.00099393 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00099391 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07940 0.00090 0.00000 -0.00276 -0.00276 2.07664 R2 2.61197 0.02246 0.00000 0.08725 0.08605 2.69802 R3 2.67984 0.00430 0.00000 -0.01420 -0.01426 2.66558 R4 2.08196 0.00083 0.00000 -0.00283 -0.00283 2.07913 R5 2.59323 -0.00143 0.00000 0.00252 0.00142 2.59465 R6 2.12514 0.00041 0.00000 0.00448 0.00448 2.12962 R7 2.14476 -0.00611 0.00000 -0.02406 -0.02406 2.12071 R8 2.86593 0.00448 0.00000 0.01364 0.01405 2.87998 R9 2.81888 -0.00596 0.00000 -0.05684 -0.05708 2.76180 R10 2.11979 0.00050 0.00000 0.00280 0.00280 2.12259 R11 2.12477 0.00082 0.00000 -0.00448 -0.00448 2.12030 R12 2.83214 0.00928 0.00000 0.03392 0.03463 2.86677 R13 2.69031 0.00218 0.00000 0.00317 0.00300 2.69331 R14 2.62779 0.00066 0.00000 -0.01193 -0.01250 2.61530 R15 2.31309 -0.00017 0.00000 -0.00166 -0.00166 2.31142 R16 2.73972 0.00203 0.00000 0.01797 0.01850 2.75823 R17 2.30753 0.00077 0.00000 0.00152 0.00152 2.30904 R18 2.87891 -0.00051 0.00000 -0.00846 -0.00882 2.87009 R19 2.08130 0.00103 0.00000 0.00248 0.00248 2.08378 R20 5.50964 -0.00176 0.00000 -0.11467 -0.11452 5.39513 R21 2.12412 -0.00283 0.00000 -0.00907 -0.00907 2.11505 R22 3.31129 -0.01140 0.00000 0.01077 0.01103 3.32232 R23 2.04365 0.00185 0.00000 0.00624 0.00624 2.04989 R24 2.69404 0.00470 0.00000 0.00479 0.00610 2.70014 R25 2.10671 -0.00248 0.00000 -0.01113 -0.01113 2.09559 A1 2.09824 0.00233 0.00000 0.01367 0.01335 2.11159 A2 2.09678 0.00033 0.00000 0.00819 0.00795 2.10472 A3 2.08354 -0.00279 0.00000 -0.02475 -0.02458 2.05897 A4 2.08105 0.00136 0.00000 -0.00059 -0.00067 2.08038 A5 2.09225 0.00029 0.00000 0.00285 0.00152 2.09376 A6 2.10828 -0.00170 0.00000 -0.00557 -0.00583 2.10246 A7 1.85080 0.00044 0.00000 0.00154 0.00116 1.85196 A8 1.89943 0.00087 0.00000 0.00101 0.00168 1.90111 A9 1.90544 -0.00237 0.00000 -0.01151 -0.01163 1.89381 A10 1.96478 -0.00470 0.00000 -0.03752 -0.03789 1.92689 A11 1.87332 0.00104 0.00000 -0.00871 -0.00794 1.86538 A12 1.96594 0.00447 0.00000 0.05239 0.05142 2.01737 A13 1.92099 -0.00120 0.00000 -0.02501 -0.02542 1.89557 A14 1.88777 0.00150 0.00000 0.04193 0.04320 1.93098 A15 1.96683 0.00064 0.00000 -0.01986 -0.02182 1.94501 A16 1.87337 -0.00026 0.00000 -0.00863 -0.00855 1.86482 A17 1.92808 0.00044 0.00000 -0.00099 -0.00110 1.92698 A18 1.88358 -0.00113 0.00000 0.01498 0.01535 1.89893 A19 1.88133 0.00003 0.00000 -0.00620 -0.00673 1.87460 A20 2.00004 -0.00035 0.00000 -0.00437 -0.00480 1.99523 A21 1.90281 0.00045 0.00000 0.00807 0.00880 1.91161 A22 2.38033 -0.00010 0.00000 -0.00373 -0.00415 2.37619 A23 2.04801 0.00015 0.00000 -0.00030 0.00000 2.04802 A24 1.91622 0.00065 0.00000 0.00404 0.00346 1.91968 A25 2.31873 -0.00079 0.00000 -0.00370 -0.00341 2.31532 A26 2.16585 0.00005 0.00000 -0.01945 -0.02188 2.14396 A27 2.11381 -0.00152 0.00000 -0.06036 -0.06275 2.05106 A28 1.42980 -0.00187 0.00000 0.01094 0.01252 1.44232 A29 2.00316 0.00152 0.00000 0.07949 0.08424 2.08740 A30 1.35264 0.00199 0.00000 0.07075 0.07040 1.42304 A31 1.93206 0.00220 0.00000 -0.10414 -0.10669 1.82537 A32 2.02934 -0.00337 0.00000 0.01329 0.01316 2.04249 A33 1.97757 0.00199 0.00000 0.00075 -0.00072 1.97685 A34 1.81328 -0.00117 0.00000 -0.01035 -0.00967 1.80361 A35 1.94241 0.00175 0.00000 0.02607 0.02624 1.96865 A36 1.89146 0.00241 0.00000 -0.01022 -0.01092 1.88053 A37 1.78570 -0.00153 0.00000 -0.02996 -0.02952 1.75618 A38 1.86561 -0.00182 0.00000 -0.11845 -0.11923 1.74638 A39 2.15008 -0.00039 0.00000 -0.02456 -0.02450 2.12558 A40 1.90775 -0.00170 0.00000 -0.02035 -0.02222 1.88553 A41 1.20420 0.00066 0.00000 0.04536 0.04543 1.24963 A42 1.69069 0.00259 0.00000 0.00440 0.00182 1.69251 A43 2.22530 0.00210 0.00000 0.04413 0.04323 2.26853 A44 1.86408 -0.00158 0.00000 -0.03878 -0.03938 1.82470 A45 1.81261 0.00064 0.00000 0.00880 0.00884 1.82145 A46 1.97361 0.00007 0.00000 0.03339 0.03358 2.00719 A47 1.96617 0.00067 0.00000 0.02014 0.02058 1.98675 A48 1.74876 -0.00053 0.00000 -0.01321 -0.01302 1.73574 A49 2.09183 0.00044 0.00000 -0.01434 -0.01447 2.07736 D1 0.02080 0.00033 0.00000 0.00127 0.00092 0.02172 D2 3.10202 -0.00060 0.00000 -0.06102 -0.06119 3.04083 D3 -3.01772 0.00171 0.00000 0.03281 0.03187 -2.98585 D4 0.06351 0.00078 0.00000 -0.02947 -0.03025 0.03326 D5 2.66402 0.00078 0.00000 0.01673 0.01675 2.68077 D6 0.38091 -0.00051 0.00000 -0.03623 -0.03624 0.34467 D7 -1.54293 0.00108 0.00000 0.00413 0.00356 -1.53937 D8 -0.58056 -0.00048 0.00000 -0.01445 -0.01373 -0.59429 D9 -2.86367 -0.00177 0.00000 -0.06742 -0.06672 -2.93039 D10 1.49568 -0.00017 0.00000 -0.02705 -0.02692 1.46875 D11 0.21062 0.00223 0.00000 0.10500 0.10383 0.31445 D12 -2.90035 -0.00021 0.00000 0.11718 0.11549 -2.78487 D13 -0.99186 0.00116 0.00000 -0.00188 -0.00140 -0.99326 D14 -2.99230 0.00140 0.00000 0.04190 0.04111 -2.95119 D15 0.17991 -0.00104 0.00000 0.05408 0.05276 0.23268 D16 2.08841 0.00033 0.00000 -0.06498 -0.06413 2.02428 D17 1.48316 -0.00048 0.00000 0.09713 0.09695 1.58010 D18 -0.55852 -0.00037 0.00000 0.09716 0.09708 -0.46144 D19 -2.63932 -0.00035 0.00000 0.06285 0.06270 -2.57661 D20 -0.56335 0.00123 0.00000 0.11700 0.11651 -0.44684 D21 -2.60503 0.00134 0.00000 0.11703 0.11664 -2.48839 D22 1.59736 0.00136 0.00000 0.08272 0.08226 1.67962 D23 -2.68449 0.00003 0.00000 0.11741 0.11817 -2.56632 D24 1.55702 0.00014 0.00000 0.11743 0.11830 1.67532 D25 -0.52378 0.00016 0.00000 0.08313 0.08393 -0.43985 D26 2.15768 -0.00051 0.00000 -0.09696 -0.09633 2.06134 D27 -1.01280 0.00174 0.00000 -0.11056 -0.11058 -1.12337 D28 -2.88454 -0.00138 0.00000 -0.01774 -0.01944 -2.90398 D29 -2.12673 -0.00064 0.00000 -0.10550 -0.10477 -2.23150 D30 0.98598 0.00161 0.00000 -0.11910 -0.11901 0.86697 D31 -0.88576 -0.00151 0.00000 -0.02628 -0.02787 -0.91363 D32 0.04556 -0.00289 0.00000 -0.12463 -0.12486 -0.07930 D33 -3.12491 -0.00064 0.00000 -0.13822 -0.13910 3.01917 D34 1.28653 -0.00376 0.00000 -0.04541 -0.04796 1.23857 D35 0.80455 -0.00006 0.00000 -0.02268 -0.02164 0.78291 D36 3.10409 0.00139 0.00000 0.01754 0.01854 3.12262 D37 -1.22865 0.00180 0.00000 -0.01036 -0.00949 -1.23813 D38 2.96133 -0.00083 0.00000 -0.07046 -0.07025 2.89108 D39 -1.02232 0.00061 0.00000 -0.03024 -0.03007 -1.05239 D40 0.92813 0.00102 0.00000 -0.05814 -0.05810 0.87004 D41 -1.27867 -0.00156 0.00000 -0.07262 -0.07217 -1.35084 D42 1.02086 -0.00012 0.00000 -0.03241 -0.03199 0.98887 D43 2.97131 0.00029 0.00000 -0.06031 -0.06001 2.91130 D44 3.09478 0.00022 0.00000 -0.02681 -0.02762 3.06716 D45 -0.04520 0.00018 0.00000 -0.01347 -0.01363 -0.05882 D46 -3.04129 -0.00050 0.00000 0.04606 0.04557 -2.99572 D47 0.08063 -0.00055 0.00000 0.04784 0.04789 0.12852 D48 -1.82206 -0.00109 0.00000 0.02665 0.02519 -1.79686 D49 -3.14121 -0.00074 0.00000 0.04638 0.04408 -3.09713 D50 -0.01010 0.00037 0.00000 -0.02807 -0.02741 -0.03752 D51 1.32167 -0.00113 0.00000 0.04422 0.04359 1.36526 D52 0.00251 -0.00078 0.00000 0.06395 0.06248 0.06499 D53 3.13362 0.00033 0.00000 -0.01049 -0.00901 3.12461 D54 1.99669 0.00109 0.00000 -0.05465 -0.05502 1.94166 D55 -0.08491 0.00073 0.00000 -0.06431 -0.06477 -0.14968 D56 -2.37972 -0.00039 0.00000 -0.07622 -0.07769 -2.45742 D57 -1.16874 0.00105 0.00000 -0.05240 -0.05214 -1.22088 D58 3.03285 0.00069 0.00000 -0.06206 -0.06189 2.97096 D59 0.73804 -0.00043 0.00000 -0.07398 -0.07481 0.66322 D60 3.03495 0.00162 0.00000 -0.01820 -0.01732 3.01763 D61 -1.15818 0.00177 0.00000 -0.00696 -0.00743 -1.16562 D62 1.06937 0.00294 0.00000 0.03249 0.03220 1.10157 D63 0.80634 0.00153 0.00000 0.03194 0.03148 0.83782 D64 2.89640 0.00168 0.00000 0.04318 0.04136 2.93776 D65 -1.15923 0.00285 0.00000 0.08262 0.08100 -1.07823 D66 -1.14889 -0.00054 0.00000 -0.08479 -0.08162 -1.23052 D67 0.94116 -0.00039 0.00000 -0.07355 -0.07174 0.86942 D68 -3.11447 0.00077 0.00000 -0.03411 -0.03210 3.13661 D69 -2.99907 -0.00042 0.00000 0.03979 0.03959 -2.95948 D70 -1.01992 -0.00024 0.00000 0.03789 0.03706 -0.98286 D71 1.22359 0.00031 0.00000 0.02278 0.02195 1.24555 D72 -0.83072 -0.00379 0.00000 0.04418 0.04395 -0.78677 D73 1.14843 -0.00362 0.00000 0.04227 0.04142 1.18984 D74 -2.89124 -0.00306 0.00000 0.02716 0.02631 -2.86494 D75 1.22272 -0.00155 0.00000 0.05480 0.05503 1.27775 D76 -3.08132 -0.00137 0.00000 0.05289 0.05250 -3.02882 D77 -0.83780 -0.00082 0.00000 0.03778 0.03739 -0.80041 D78 0.05535 -0.00067 0.00000 0.05361 0.05301 0.10836 D79 -1.95506 0.00052 0.00000 0.08487 0.08486 -1.87020 D80 2.27854 0.00034 0.00000 0.09679 0.09646 2.37500 D81 1.98618 -0.00202 0.00000 -0.07910 -0.08019 1.90599 D82 -0.02424 -0.00083 0.00000 -0.04784 -0.04834 -0.07257 D83 -2.07382 -0.00100 0.00000 -0.03592 -0.03673 -2.11056 D84 -3.09730 0.00048 0.00000 -0.02547 -0.02689 -3.12418 D85 1.17547 0.00167 0.00000 0.00579 0.00496 1.18044 D86 -0.87411 0.00149 0.00000 0.01771 0.01656 -0.85755 Item Value Threshold Converged? Maximum Force 0.022464 0.000450 NO RMS Force 0.002728 0.000300 NO Maximum Displacement 0.330760 0.001800 NO RMS Displacement 0.061388 0.001200 NO Predicted change in Energy=-4.860581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.174968 2.305564 -0.557416 2 1 0 -5.450781 3.288736 -0.963505 3 6 0 -4.159522 2.180183 0.438361 4 1 0 -3.663206 3.086627 0.815900 5 6 0 -4.353561 -0.301690 0.424052 6 1 0 -3.443490 -0.923470 0.189175 7 1 0 -4.913777 -0.858428 1.221296 8 6 0 -5.204501 -0.176046 -0.834022 9 1 0 -5.943043 -1.022112 -0.853156 10 1 0 -4.569051 -0.278275 -1.753078 11 8 0 -7.565077 -1.021077 1.279355 12 6 0 -6.894733 -0.206103 2.237353 13 6 0 -7.846927 -0.224699 0.183146 14 8 0 -6.657432 -0.767191 3.298000 15 8 0 -8.560807 -0.700032 -0.687174 16 6 0 -3.913332 0.959545 1.016850 17 1 0 -3.394236 0.952231 1.989684 18 6 0 -5.926207 1.157362 -0.884463 19 1 0 -6.543406 1.281652 -1.809830 20 6 0 -6.684694 1.127236 1.681932 21 1 0 -6.153629 1.897668 2.230654 22 6 0 -7.184340 1.132518 0.343296 23 1 0 -7.791683 1.994147 -0.000898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098912 0.000000 3 C 1.427733 2.204874 0.000000 4 H 2.186659 2.530327 1.100230 0.000000 5 C 2.904438 4.002545 2.489487 3.480061 0.000000 6 H 3.739261 4.806305 3.194911 4.064718 1.126945 7 H 3.639077 4.718125 3.227234 4.158333 1.122229 8 C 2.497153 3.475937 2.874501 3.967729 1.524019 9 H 3.427948 4.340265 3.886341 4.986495 2.162572 10 H 2.910836 3.758249 3.318755 4.329291 2.187894 11 O 4.489197 5.298599 4.749014 5.684419 3.400426 12 C 4.132409 4.954230 4.051186 4.827564 3.123261 13 C 3.753669 4.404606 4.409710 5.372968 3.502509 14 O 5.148180 6.005578 4.806672 5.475228 3.712693 15 O 4.529277 5.065460 5.379012 6.370597 4.369716 16 C 2.425243 3.422088 1.373031 2.151144 1.461480 17 H 3.389725 4.290683 2.121351 2.450665 2.223472 18 C 1.410563 2.185185 2.432530 3.425561 2.512819 19 H 2.118858 2.436899 3.397738 4.295107 3.506083 20 C 2.946593 3.632211 3.005271 3.703865 3.009696 21 H 2.982866 3.554112 2.696031 3.101187 3.367674 22 C 2.494974 3.059777 3.202524 4.054662 3.174395 23 H 2.693305 2.842955 3.663352 4.347987 4.155975 6 7 8 9 10 6 H 0.000000 7 H 1.797567 0.000000 8 C 2.169500 2.185062 0.000000 9 H 2.709972 2.321536 1.123226 0.000000 10 H 2.335703 3.049970 1.122012 1.803055 0.000000 11 O 4.264445 2.656918 3.279140 2.679290 4.327075 12 C 4.076853 2.319933 3.505871 3.335090 4.619259 13 C 4.458539 3.175332 2.831857 2.309667 3.807402 14 O 4.474219 2.713182 4.419736 4.219885 5.487601 15 O 5.196618 4.119244 3.400135 2.642721 4.153089 16 C 2.109868 2.085118 2.526344 3.397589 3.103976 17 H 2.600483 2.485541 3.538840 4.298393 4.111278 18 C 3.412688 3.085878 1.517030 2.179763 2.158105 19 H 4.297448 4.052574 2.206752 2.565734 2.516877 20 C 4.115716 2.700221 3.196801 3.405350 4.272084 21 H 4.412630 3.186236 3.820127 4.251981 4.807882 22 C 4.271392 3.144869 2.649185 2.759482 3.636600 23 H 5.239789 4.232409 3.478124 3.638905 4.315019 11 12 13 14 15 11 O 0.000000 12 C 1.425237 0.000000 13 C 1.383955 2.264240 0.000000 14 O 2.227825 1.223153 3.378093 0.000000 15 O 2.227507 3.401856 1.221893 4.416895 0.000000 16 C 4.162573 3.425948 4.191738 3.964259 5.220816 17 H 4.668449 3.695478 4.947242 3.913636 6.048884 18 C 3.480459 3.541583 2.595967 4.661715 3.229543 19 H 3.986156 4.326262 2.817839 5.504606 3.042587 20 C 2.356351 1.459590 2.329136 2.490235 3.531483 21 H 3.378791 2.230501 3.400586 2.914536 4.588711 22 C 2.378894 2.337355 1.518785 3.552013 2.512920 23 H 3.283591 3.264259 2.227151 4.449072 2.884636 16 17 18 19 20 16 C 0.000000 17 H 1.102688 0.000000 18 C 2.775930 3.835841 0.000000 19 H 3.874424 4.945917 1.119235 0.000000 20 C 2.854978 3.309448 2.676301 3.498029 0.000000 21 H 2.715203 2.926801 3.209941 4.105717 1.084754 22 C 3.344112 4.136179 1.758098 2.251442 1.428852 23 H 4.140992 4.938172 2.227307 2.310428 2.192915 21 22 23 21 H 0.000000 22 C 2.282529 0.000000 23 H 2.769901 1.108936 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 -2.120259 0.880424 -0.818232 2 1 0 -2.534651 1.476673 -1.643081 3 6 0 -2.578680 -0.448619 -0.569404 4 1 0 -3.343811 -0.884734 -1.228862 5 6 0 -1.120847 -0.650712 1.438438 6 1 0 -1.588977 -0.880198 2.437535 7 1 0 -0.149546 -1.212265 1.413320 8 6 0 -0.869840 0.849467 1.343079 9 1 0 0.160672 1.065997 1.733971 10 1 0 -1.589498 1.412972 1.993822 11 8 0 2.072874 -0.209658 0.357459 12 6 0 1.384356 -1.253315 -0.326665 13 6 0 1.562397 0.992530 -0.100241 14 8 0 1.796296 -2.377367 -0.075838 15 8 0 2.132208 2.014543 0.251650 16 6 0 -1.965787 -1.217245 0.389132 17 1 0 -2.096112 -2.310364 0.325675 18 6 0 -1.009414 1.345470 -0.083764 19 1 0 -0.848531 2.449161 -0.176881 20 6 0 0.353973 -0.677158 -1.185011 21 1 0 -0.317899 -1.298629 -1.767293 22 6 0 0.364194 0.739439 -0.998552 23 1 0 0.296766 1.399555 -1.887057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417190 0.8255348 0.6482503 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0555060474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.002725 -0.006260 0.004902 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.325150249425E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9993 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 0.026015254 -0.002223181 0.018121502 2 1 0.001231899 0.000209466 0.001204664 3 6 -0.016294847 0.004107305 -0.013500146 4 1 -0.000677045 0.000679491 -0.000485401 5 6 0.004315107 -0.013434159 -0.005945369 6 1 0.000322301 -0.000400797 -0.000613354 7 1 -0.001607387 -0.006014016 0.000301698 8 6 -0.000750618 0.008568748 0.008346880 9 1 0.000724896 -0.000033807 -0.001904759 10 1 0.000621092 0.001577918 0.000895873 11 8 -0.000893488 -0.001708203 0.005943333 12 6 -0.001562755 0.004917974 0.005421190 13 6 -0.005072446 0.003013517 -0.006479725 14 8 0.001791306 -0.000798059 0.000323872 15 8 0.000294237 -0.000087981 -0.001679874 16 6 -0.011089897 0.022253534 0.003416964 17 1 0.004874622 -0.006063929 -0.002106600 18 6 -0.009894766 -0.007015218 -0.004715423 19 1 -0.000617093 -0.004579053 0.000351526 20 6 0.011726909 -0.012219099 -0.007947926 21 1 -0.005401348 0.002624999 -0.001303611 22 6 0.002525882 0.006016747 0.002615032 23 1 -0.000581813 0.000607804 -0.000260345 ------------------------------------------------------------------- Cartesian Forces: Max 0.026015254 RMS 0.007026570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024609077 RMS 0.003050185 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11713 -0.00426 0.00277 0.00879 0.00934 Eigenvalues --- 0.01027 0.01299 0.01445 0.01576 0.01825 Eigenvalues --- 0.02077 0.02311 0.02515 0.02870 0.03018 Eigenvalues --- 0.03576 0.03783 0.03803 0.03917 0.04322 Eigenvalues --- 0.04926 0.05322 0.05618 0.06104 0.06609 Eigenvalues --- 0.06922 0.07373 0.08268 0.08550 0.09964 Eigenvalues --- 0.10079 0.11008 0.11161 0.13788 0.14748 Eigenvalues --- 0.15983 0.16187 0.20139 0.22765 0.24696 Eigenvalues --- 0.29387 0.30869 0.31243 0.33628 0.35500 Eigenvalues --- 0.36484 0.37799 0.40104 0.40332 0.40515 Eigenvalues --- 0.41203 0.41588 0.42971 0.45307 0.47454 Eigenvalues --- 0.47790 0.48938 0.61019 0.66461 0.77606 Eigenvalues --- 0.98430 0.99800 1.10702 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D8 1 0.70006 0.32298 0.20125 -0.17327 0.13781 D80 D56 D59 R24 D35 1 0.13190 -0.12885 -0.12317 -0.10991 -0.10144 RFO step: Lambda0=9.139706732D-04 Lambda=-6.87469911D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.05089325 RMS(Int)= 0.00163783 Iteration 2 RMS(Cart)= 0.00188987 RMS(Int)= 0.00058493 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00058492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07664 -0.00057 0.00000 0.00316 0.00316 2.07981 R2 2.69802 -0.02461 0.00000 -0.04138 -0.04051 2.65751 R3 2.66558 0.00767 0.00000 -0.00752 -0.00741 2.65817 R4 2.07913 0.00009 0.00000 0.00284 0.00284 2.08198 R5 2.59465 -0.00099 0.00000 -0.00437 -0.00364 2.59101 R6 2.12962 0.00061 0.00000 -0.00287 -0.00287 2.12674 R7 2.12071 0.00400 0.00000 0.01736 0.01736 2.13807 R8 2.87998 -0.00404 0.00000 0.00993 0.01025 2.89023 R9 2.76180 0.01246 0.00000 0.05028 0.05049 2.81229 R10 2.12259 -0.00042 0.00000 0.00416 0.00416 2.12675 R11 2.12030 -0.00053 0.00000 0.00126 0.00126 2.12156 R12 2.86677 -0.00446 0.00000 -0.04507 -0.04492 2.82185 R13 2.69331 0.00161 0.00000 0.00079 0.00074 2.69405 R14 2.61530 0.00696 0.00000 0.03490 0.03480 2.65010 R15 2.31142 0.00099 0.00000 0.00115 0.00115 2.31258 R16 2.75823 -0.00193 0.00000 -0.02398 -0.02395 2.73428 R17 2.30904 0.00106 0.00000 -0.00173 -0.00173 2.30731 R18 2.87009 0.00075 0.00000 -0.00943 -0.00936 2.86072 R19 2.08378 0.00048 0.00000 -0.00005 -0.00005 2.08373 R20 5.39513 -0.00193 0.00000 -0.16118 -0.16184 5.23329 R21 2.11505 -0.00046 0.00000 -0.00536 -0.00536 2.10969 R22 3.32232 -0.00195 0.00000 0.13392 0.13391 3.45623 R23 2.04989 -0.00144 0.00000 0.00290 0.00290 2.05279 R24 2.70014 -0.00127 0.00000 -0.03143 -0.03252 2.66762 R25 2.09559 0.00087 0.00000 -0.00910 -0.00910 2.08649 A1 2.11159 -0.00371 0.00000 -0.01748 -0.01731 2.09428 A2 2.10472 -0.00062 0.00000 -0.00735 -0.00729 2.09743 A3 2.05897 0.00431 0.00000 0.02071 0.01991 2.07887 A4 2.08038 -0.00146 0.00000 0.00083 0.00074 2.08112 A5 2.09376 0.00085 0.00000 -0.00860 -0.00854 2.08522 A6 2.10246 0.00077 0.00000 0.00788 0.00791 2.11037 A7 1.85196 -0.00197 0.00000 0.03311 0.03304 1.88500 A8 1.90111 0.00290 0.00000 0.00081 -0.00052 1.90059 A9 1.89381 0.00235 0.00000 -0.01342 -0.01431 1.87951 A10 1.92689 -0.00032 0.00000 0.00346 0.00435 1.93123 A11 1.86538 0.00567 0.00000 0.02562 0.02612 1.89151 A12 2.01737 -0.00818 0.00000 -0.04312 -0.04398 1.97339 A13 1.89557 -0.00138 0.00000 -0.00110 -0.00044 1.89513 A14 1.93098 -0.00096 0.00000 -0.02139 -0.02312 1.90785 A15 1.94501 0.00449 0.00000 0.04183 0.04257 1.98758 A16 1.86482 0.00069 0.00000 -0.01642 -0.01639 1.84842 A17 1.92698 -0.00019 0.00000 -0.02129 -0.02191 1.90507 A18 1.89893 -0.00281 0.00000 0.01546 0.01560 1.91454 A19 1.87460 0.00055 0.00000 -0.00052 -0.00089 1.87372 A20 1.99523 0.00080 0.00000 0.00656 0.00662 2.00185 A21 1.91161 -0.00120 0.00000 -0.01586 -0.01605 1.89556 A22 2.37619 0.00039 0.00000 0.00907 0.00911 2.38530 A23 2.04802 0.00229 0.00000 0.00402 0.00398 2.05200 A24 1.91968 -0.00272 0.00000 -0.01256 -0.01274 1.90694 A25 2.31532 0.00042 0.00000 0.00812 0.00807 2.32339 A26 2.14396 0.00198 0.00000 0.00177 -0.00051 2.14346 A27 2.05106 0.00144 0.00000 0.03627 0.03745 2.08851 A28 1.44232 -0.00203 0.00000 0.03752 0.03792 1.48025 A29 2.08740 -0.00329 0.00000 -0.03701 -0.03626 2.05114 A30 1.42304 0.00383 0.00000 0.04526 0.04622 1.46926 A31 1.82537 0.00153 0.00000 -0.06395 -0.06468 1.76069 A32 2.04249 -0.00394 0.00000 -0.02581 -0.02652 2.01598 A33 1.97685 0.00360 0.00000 0.02647 0.02716 2.00401 A34 1.80361 -0.00190 0.00000 0.00736 0.00624 1.80985 A35 1.96865 -0.00126 0.00000 0.03062 0.03029 1.99894 A36 1.88053 0.00510 0.00000 -0.02818 -0.02744 1.85310 A37 1.75618 -0.00093 0.00000 -0.01703 -0.01732 1.73886 A38 1.74638 0.00338 0.00000 -0.03926 -0.03939 1.70699 A39 2.12558 -0.00027 0.00000 -0.01003 -0.01146 2.11412 A40 1.88553 0.00265 0.00000 0.02866 0.02906 1.91459 A41 1.24963 -0.00108 0.00000 -0.03639 -0.03617 1.21346 A42 1.69251 -0.00007 0.00000 0.03243 0.03204 1.72455 A43 2.26853 -0.00215 0.00000 -0.02191 -0.02163 2.24690 A44 1.82470 0.00104 0.00000 0.01783 0.01840 1.84311 A45 1.82145 0.00089 0.00000 -0.00466 -0.00484 1.81661 A46 2.00719 -0.00152 0.00000 0.02776 0.02709 2.03427 A47 1.98675 -0.00191 0.00000 -0.01322 -0.01361 1.97314 A48 1.73574 0.00079 0.00000 -0.06264 -0.06207 1.67367 A49 2.07736 0.00060 0.00000 0.03251 0.03131 2.10867 D1 0.02172 0.00021 0.00000 -0.01810 -0.01783 0.00389 D2 3.04083 0.00175 0.00000 -0.01655 -0.01628 3.02455 D3 -2.98585 0.00039 0.00000 0.01716 0.01774 -2.96811 D4 0.03326 0.00194 0.00000 0.01872 0.01930 0.05256 D5 2.68077 -0.00104 0.00000 -0.00102 -0.00104 2.67973 D6 0.34467 0.00117 0.00000 -0.05047 -0.05043 0.29424 D7 -1.53937 0.00185 0.00000 -0.04496 -0.04441 -1.58377 D8 -0.59429 -0.00148 0.00000 -0.03696 -0.03748 -0.63177 D9 -2.93039 0.00073 0.00000 -0.08641 -0.08687 -3.01726 D10 1.46875 0.00141 0.00000 -0.08091 -0.08084 1.38791 D11 0.31445 0.00066 0.00000 0.05416 0.05515 0.36960 D12 -2.78487 -0.00268 0.00000 0.02641 0.02631 -2.75855 D13 -0.99326 -0.00200 0.00000 -0.02732 -0.02731 -1.02057 D14 -2.95119 0.00207 0.00000 0.05522 0.05619 -2.89500 D15 0.23268 -0.00127 0.00000 0.02747 0.02736 0.26003 D16 2.02428 -0.00060 0.00000 -0.02626 -0.02627 1.99801 D17 1.58010 -0.00045 0.00000 0.10647 0.10630 1.68640 D18 -0.46144 0.00008 0.00000 0.13919 0.13896 -0.32248 D19 -2.57661 0.00126 0.00000 0.10589 0.10614 -2.47047 D20 -0.44684 0.00042 0.00000 0.06409 0.06395 -0.38290 D21 -2.48839 0.00096 0.00000 0.09681 0.09662 -2.39178 D22 1.67962 0.00213 0.00000 0.06350 0.06379 1.74342 D23 -2.56632 -0.00088 0.00000 0.05880 0.05795 -2.50837 D24 1.67532 -0.00035 0.00000 0.09151 0.09061 1.76594 D25 -0.43985 0.00083 0.00000 0.05821 0.05779 -0.38206 D26 2.06134 -0.00243 0.00000 -0.13867 -0.13854 1.92281 D27 -1.12337 0.00109 0.00000 -0.10864 -0.10858 -1.23196 D28 -2.90398 -0.00287 0.00000 -0.06107 -0.06034 -2.96431 D29 -2.23150 -0.00074 0.00000 -0.09390 -0.09383 -2.32533 D30 0.86697 0.00279 0.00000 -0.06386 -0.06387 0.80310 D31 -0.91363 -0.00118 0.00000 -0.01629 -0.01563 -0.92926 D32 -0.07930 -0.00232 0.00000 -0.09884 -0.09838 -0.17768 D33 3.01917 0.00120 0.00000 -0.06881 -0.06843 2.95074 D34 1.23857 -0.00276 0.00000 -0.02124 -0.02018 1.21839 D35 0.78291 0.00020 0.00000 0.00199 0.00103 0.78394 D36 3.12262 0.00016 0.00000 0.04955 0.04900 -3.11156 D37 -1.23813 0.00131 0.00000 0.02848 0.02713 -1.21101 D38 2.89108 0.00132 0.00000 0.01405 0.01366 2.90475 D39 -1.05239 0.00128 0.00000 0.06161 0.06163 -0.99076 D40 0.87004 0.00243 0.00000 0.04054 0.03976 0.90979 D41 -1.35084 0.00039 0.00000 -0.00885 -0.00956 -1.36040 D42 0.98887 0.00035 0.00000 0.03871 0.03841 1.02728 D43 2.91130 0.00150 0.00000 0.01764 0.01653 2.92783 D44 3.06716 0.00014 0.00000 -0.01656 -0.01623 3.05093 D45 -0.05882 0.00021 0.00000 -0.00417 -0.00427 -0.06310 D46 -2.99572 -0.00066 0.00000 0.04283 0.04282 -2.95291 D47 0.12852 -0.00097 0.00000 0.02165 0.02144 0.14996 D48 -1.79686 -0.00132 0.00000 -0.04430 -0.04307 -1.83993 D49 -3.09713 -0.00205 0.00000 0.02195 0.02237 -3.07477 D50 -0.03752 0.00049 0.00000 -0.01668 -0.01672 -0.05424 D51 1.36526 -0.00123 0.00000 -0.02788 -0.02710 1.33816 D52 0.06499 -0.00197 0.00000 0.03837 0.03834 0.10332 D53 3.12461 0.00058 0.00000 -0.00026 -0.00075 3.12385 D54 1.94166 0.00004 0.00000 -0.03942 -0.03930 1.90237 D55 -0.14968 0.00133 0.00000 -0.03039 -0.02994 -0.17962 D56 -2.45742 0.00093 0.00000 -0.09145 -0.09087 -2.54828 D57 -1.22088 -0.00031 0.00000 -0.06512 -0.06538 -1.28626 D58 2.97096 0.00097 0.00000 -0.05609 -0.05602 2.91493 D59 0.66322 0.00057 0.00000 -0.11714 -0.11695 0.54627 D60 3.01763 0.00284 0.00000 0.01913 0.01908 3.03670 D61 -1.16562 0.00159 0.00000 0.01922 0.02028 -1.14534 D62 1.10157 -0.00054 0.00000 -0.01043 -0.00984 1.09173 D63 0.83782 0.00123 0.00000 0.03930 0.03832 0.87614 D64 2.93776 -0.00003 0.00000 0.03939 0.03952 2.97728 D65 -1.07823 -0.00216 0.00000 0.00974 0.00940 -1.06884 D66 -1.23052 0.00385 0.00000 0.06602 0.06529 -1.16523 D67 0.86942 0.00259 0.00000 0.06611 0.06649 0.93591 D68 3.13661 0.00046 0.00000 0.03645 0.03637 -3.11020 D69 -2.95948 0.00115 0.00000 0.03416 0.03430 -2.92517 D70 -0.98286 0.00193 0.00000 0.03293 0.03283 -0.95003 D71 1.24555 0.00215 0.00000 0.02243 0.02330 1.26885 D72 -0.78677 -0.00190 0.00000 -0.00619 -0.00643 -0.79321 D73 1.18984 -0.00112 0.00000 -0.00742 -0.00791 1.18193 D74 -2.86494 -0.00090 0.00000 -0.01791 -0.01743 -2.88237 D75 1.27775 -0.00177 0.00000 0.00929 0.00927 1.28702 D76 -3.02882 -0.00100 0.00000 0.00806 0.00779 -3.02103 D77 -0.80041 -0.00077 0.00000 -0.00243 -0.00173 -0.80214 D78 0.10836 -0.00071 0.00000 0.02947 0.02973 0.13809 D79 -1.87020 -0.00158 0.00000 0.01722 0.01710 -1.85310 D80 2.37500 -0.00153 0.00000 0.08971 0.09036 2.46536 D81 1.90599 0.00341 0.00000 0.00493 0.00570 1.91169 D82 -0.07257 0.00254 0.00000 -0.00731 -0.00693 -0.07951 D83 -2.11056 0.00260 0.00000 0.06518 0.06633 -2.04423 D84 -3.12418 0.00226 0.00000 -0.01231 -0.01224 -3.13642 D85 1.18044 0.00139 0.00000 -0.02456 -0.02487 1.15557 D86 -0.85755 0.00144 0.00000 0.04794 0.04839 -0.80916 Item Value Threshold Converged? Maximum Force 0.024609 0.000450 NO RMS Force 0.003050 0.000300 NO Maximum Displacement 0.299278 0.001800 NO RMS Displacement 0.050934 0.001200 NO Predicted change in Energy=-3.881905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.130478 2.290437 -0.581340 2 1 0 -5.373506 3.278886 -0.999905 3 6 0 -4.185451 2.178474 0.454061 4 1 0 -3.698761 3.088754 0.839215 5 6 0 -4.363966 -0.326152 0.422274 6 1 0 -3.411575 -0.865398 0.160079 7 1 0 -4.922581 -0.952071 1.181402 8 6 0 -5.197524 -0.147213 -0.847513 9 1 0 -5.956157 -0.976956 -0.898417 10 1 0 -4.537657 -0.278040 -1.746328 11 8 0 -7.522812 -1.029701 1.312122 12 6 0 -6.836517 -0.198832 2.245438 13 6 0 -7.870742 -0.228072 0.215315 14 8 0 -6.556685 -0.743064 3.305203 15 8 0 -8.641253 -0.698582 -0.606708 16 6 0 -3.991217 0.964879 1.061836 17 1 0 -3.552607 0.924802 2.072716 18 6 0 -5.902461 1.166734 -0.927712 19 1 0 -6.538330 1.296908 -1.836044 20 6 0 -6.688896 1.119749 1.668271 21 1 0 -6.137883 1.900454 2.184907 22 6 0 -7.205832 1.124758 0.354691 23 1 0 -7.769506 1.993588 -0.028051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100587 0.000000 3 C 1.406296 2.176327 0.000000 4 H 2.169124 2.494651 1.101735 0.000000 5 C 2.905394 4.004755 2.511181 3.503987 0.000000 6 H 3.669281 4.729675 3.154436 4.022316 1.125425 7 H 3.696531 4.781467 3.297377 4.235929 1.131416 8 C 2.453055 3.433999 2.850826 3.944975 1.529443 9 H 3.384987 4.296740 3.862815 4.964393 2.168604 10 H 2.881963 3.729278 3.316659 4.327134 2.176078 11 O 4.509077 5.341245 4.708145 5.639918 3.356355 12 C 4.134937 4.976663 3.986072 4.757226 3.074679 13 C 3.806126 4.473444 4.407929 5.366192 3.514246 14 O 5.132389 6.009156 4.720926 5.378816 3.645973 15 O 4.610902 5.162657 5.408960 6.392404 4.415052 16 C 2.398968 3.393542 1.371105 2.155444 1.488201 17 H 3.376188 4.277661 2.142948 2.495110 2.224219 18 C 1.406641 2.178575 2.425085 3.416502 2.533404 19 H 2.131533 2.446259 3.399674 4.293120 3.530181 20 C 2.976563 3.675771 2.976986 3.674945 3.008063 21 H 2.969693 3.553502 2.623950 3.028574 3.348348 22 C 2.557744 3.135700 3.200452 4.048653 3.191537 23 H 2.712696 2.887440 3.621059 4.303778 4.145080 6 7 8 9 10 6 H 0.000000 7 H 1.825856 0.000000 8 C 2.172704 2.199974 0.000000 9 H 2.758216 2.322617 1.125428 0.000000 10 H 2.290728 3.028876 1.122679 1.794318 0.000000 11 O 4.272758 2.604672 3.293899 2.709921 4.339385 12 C 4.064881 2.315749 3.500758 3.356239 4.607085 13 C 4.504820 3.185774 2.877887 2.338132 3.867815 14 O 4.449549 2.687845 4.409922 4.252736 5.459917 15 O 5.288224 4.134019 3.495892 2.715203 4.279613 16 C 2.121100 2.134580 2.517447 3.387374 3.119171 17 H 2.623526 2.488759 3.518907 4.268649 4.123379 18 C 3.393724 3.146087 1.493260 2.144563 2.149464 19 H 4.293794 4.095550 2.204641 2.527553 2.547784 20 C 4.117801 2.765746 3.187249 3.394256 4.270964 21 H 4.379797 3.258969 3.777934 4.221304 4.770867 22 C 4.288936 3.195294 2.663926 2.747575 3.674409 23 H 5.215434 4.271378 3.445234 3.587465 4.307856 11 12 13 14 15 11 O 0.000000 12 C 1.425631 0.000000 13 C 1.402373 2.278569 0.000000 14 O 2.233368 1.223763 3.396965 0.000000 15 O 2.245542 3.411973 1.220978 4.432883 0.000000 16 C 4.063638 3.294066 4.146136 3.812006 5.212866 17 H 4.490112 3.475119 4.839974 3.650382 5.975701 18 C 3.530824 3.578563 2.669480 4.689659 3.329178 19 H 4.036491 4.357138 2.882526 5.531207 3.148893 20 C 2.332893 1.446917 2.307480 2.483364 3.506217 21 H 3.356425 2.213313 3.378272 2.901490 4.562342 22 C 2.378832 2.337351 1.513830 3.551855 2.511830 23 H 3.316202 3.293315 2.237241 4.480042 2.888350 16 17 18 19 20 16 C 0.000000 17 H 1.102662 0.000000 18 C 2.766206 3.818758 0.000000 19 H 3.872433 4.932688 1.116397 0.000000 20 C 2.769336 3.168263 2.712898 3.512020 0.000000 21 H 2.597068 2.765526 3.206581 4.085667 1.086291 22 C 3.295355 4.041985 1.828959 2.296631 1.411645 23 H 4.064672 4.830917 2.231353 2.295648 2.192902 21 22 23 21 H 0.000000 22 C 2.256526 0.000000 23 H 2.751009 1.104122 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 -2.161596 0.885753 -0.764562 2 1 0 -2.613319 1.486887 -1.568226 3 6 0 -2.549540 -0.454127 -0.585986 4 1 0 -3.303949 -0.890369 -1.260063 5 6 0 -1.094723 -0.662791 1.450186 6 1 0 -1.645977 -0.890149 2.404654 7 1 0 -0.095398 -1.191888 1.489007 8 6 0 -0.900085 0.850133 1.338959 9 1 0 0.127046 1.108532 1.719513 10 1 0 -1.621840 1.368753 2.024897 11 8 0 2.055028 -0.236949 0.371834 12 6 0 1.345354 -1.259886 -0.322706 13 6 0 1.585281 0.995501 -0.104668 14 8 0 1.722540 -2.398604 -0.080531 15 8 0 2.204664 1.998083 0.214678 16 6 0 -1.884273 -1.233383 0.325118 17 1 0 -1.914078 -2.331439 0.228949 18 6 0 -1.055877 1.379264 -0.048692 19 1 0 -0.886260 2.478273 -0.147450 20 6 0 0.361447 -0.637434 -1.181803 21 1 0 -0.336990 -1.234997 -1.760710 22 6 0 0.382802 0.761505 -0.994033 23 1 0 0.260159 1.448959 -1.849282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378417 0.8320492 0.6483688 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1032527738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003890 -0.001058 0.001836 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.336307048583E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 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 0.001108681 0.005628861 0.002530552 2 1 0.000676151 0.000194719 0.000099046 3 6 -0.000378307 0.000055397 0.000423720 4 1 -0.000606802 -0.000274667 0.000518405 5 6 0.000934111 0.009178539 -0.000540770 6 1 -0.001208417 -0.001259146 0.001176783 7 1 0.004142357 -0.000678781 -0.004857059 8 6 0.000754075 -0.014856356 0.007277449 9 1 0.001315251 -0.001518467 -0.000819576 10 1 0.000614163 0.002930125 -0.000431885 11 8 -0.004941377 0.002499790 -0.003773853 12 6 -0.007922436 -0.009714526 0.005875914 13 6 -0.001501961 -0.004190205 0.001096533 14 8 0.001454452 0.000049342 -0.001973475 15 8 0.002918724 -0.000796244 0.000791766 16 6 -0.012792054 -0.002306440 0.002784519 17 1 0.004935022 -0.002859669 -0.002772851 18 6 -0.000096820 0.003952529 -0.007507042 19 1 -0.000388750 -0.004224984 0.001495031 20 6 0.024678280 0.006884997 -0.004158360 21 1 -0.006114971 0.004221805 0.000806011 22 6 -0.005584676 0.005895195 0.002314014 23 1 -0.001994694 0.001188184 -0.000354874 ------------------------------------------------------------------- Cartesian Forces: Max 0.024678280 RMS 0.005176503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010928166 RMS 0.002134268 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11775 -0.00477 0.00265 0.00883 0.00983 Eigenvalues --- 0.01029 0.01289 0.01453 0.01587 0.01819 Eigenvalues --- 0.02145 0.02341 0.02556 0.02843 0.02979 Eigenvalues --- 0.03537 0.03777 0.03847 0.03971 0.04342 Eigenvalues --- 0.04915 0.05335 0.05615 0.06061 0.06726 Eigenvalues --- 0.06928 0.07466 0.08239 0.08587 0.09927 Eigenvalues --- 0.10200 0.10912 0.11163 0.13722 0.14687 Eigenvalues --- 0.15942 0.16035 0.19874 0.22849 0.24750 Eigenvalues --- 0.29291 0.31146 0.31606 0.33782 0.35500 Eigenvalues --- 0.36502 0.37785 0.40104 0.40352 0.40500 Eigenvalues --- 0.41194 0.41582 0.42999 0.45319 0.47441 Eigenvalues --- 0.47752 0.48936 0.60737 0.66462 0.77367 Eigenvalues --- 0.98420 0.99802 1.10454 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D8 1 0.70545 0.30702 0.20345 -0.17232 0.13795 D80 D56 D59 R24 D39 1 0.13639 -0.13285 -0.12834 -0.11166 0.10541 RFO step: Lambda0=2.021960816D-05 Lambda=-6.23429370D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.03863682 RMS(Int)= 0.00347361 Iteration 2 RMS(Cart)= 0.00553128 RMS(Int)= 0.00044967 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00044965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07981 -0.00001 0.00000 -0.00007 -0.00007 2.07973 R2 2.65751 -0.00105 0.00000 -0.00944 -0.00935 2.64817 R3 2.65817 0.00484 0.00000 -0.00152 -0.00112 2.65704 R4 2.08198 -0.00031 0.00000 -0.00114 -0.00114 2.08083 R5 2.59101 -0.00010 0.00000 0.01298 0.01267 2.60368 R6 2.12674 -0.00069 0.00000 0.00194 0.00194 2.12868 R7 2.13807 -0.00493 0.00000 0.00433 0.00433 2.14239 R8 2.89023 -0.00408 0.00000 -0.01566 -0.01570 2.87453 R9 2.81229 -0.00347 0.00000 -0.00883 -0.00880 2.80350 R10 2.12675 0.00027 0.00000 -0.00023 -0.00023 2.12652 R11 2.12156 0.00037 0.00000 0.00146 0.00146 2.12302 R12 2.82185 0.00900 0.00000 0.00536 0.00547 2.82732 R13 2.69405 0.00094 0.00000 -0.00182 -0.00189 2.69216 R14 2.65010 -0.00485 0.00000 -0.01244 -0.01234 2.63776 R15 2.31258 -0.00140 0.00000 -0.00331 -0.00331 2.30927 R16 2.73428 0.01093 0.00000 0.02800 0.02788 2.76216 R17 2.30731 -0.00207 0.00000 -0.00101 -0.00101 2.30630 R18 2.86072 0.00332 0.00000 -0.00549 -0.00540 2.85533 R19 2.08373 -0.00048 0.00000 -0.00195 -0.00195 2.08178 R20 5.23329 -0.00260 0.00000 -0.24493 -0.24542 4.98787 R21 2.10969 -0.00149 0.00000 -0.00822 -0.00822 2.10147 R22 3.45623 0.00193 0.00000 0.09210 0.09258 3.54882 R23 2.05279 0.00032 0.00000 0.00286 0.00286 2.05566 R24 2.66762 0.00360 0.00000 0.00239 0.00235 2.66997 R25 2.08649 0.00208 0.00000 -0.00335 -0.00335 2.08314 A1 2.09428 0.00035 0.00000 -0.00155 -0.00190 2.09238 A2 2.09743 0.00133 0.00000 0.00816 0.00785 2.10528 A3 2.07887 -0.00159 0.00000 -0.00565 -0.00497 2.07391 A4 2.08112 -0.00002 0.00000 0.00708 0.00713 2.08825 A5 2.08522 0.00070 0.00000 -0.00681 -0.00689 2.07833 A6 2.11037 -0.00056 0.00000 -0.00167 -0.00169 2.10868 A7 1.88500 -0.00111 0.00000 0.00240 0.00232 1.88733 A8 1.90059 -0.00042 0.00000 -0.01638 -0.01581 1.88479 A9 1.87951 -0.00054 0.00000 -0.01113 -0.01126 1.86825 A10 1.93123 -0.00176 0.00000 -0.00448 -0.00522 1.92601 A11 1.89151 0.00090 0.00000 -0.00174 -0.00165 1.88986 A12 1.97339 0.00281 0.00000 0.03022 0.03036 2.00375 A13 1.89513 0.00001 0.00000 0.00845 0.00849 1.90362 A14 1.90785 0.00140 0.00000 0.02004 0.01995 1.92781 A15 1.98758 -0.00210 0.00000 -0.02437 -0.02470 1.96288 A16 1.84842 -0.00011 0.00000 -0.00466 -0.00477 1.84365 A17 1.90507 0.00314 0.00000 0.01751 0.01752 1.92259 A18 1.91454 -0.00218 0.00000 -0.01538 -0.01493 1.89960 A19 1.87372 0.00137 0.00000 0.00015 0.00011 1.87383 A20 2.00185 -0.00003 0.00000 -0.00091 -0.00083 2.00102 A21 1.89556 -0.00001 0.00000 0.00336 0.00312 1.89868 A22 2.38530 0.00006 0.00000 -0.00212 -0.00203 2.38327 A23 2.05200 -0.00232 0.00000 -0.00937 -0.00944 2.04256 A24 1.90694 0.00228 0.00000 0.00440 0.00449 1.91143 A25 2.32339 0.00004 0.00000 0.00453 0.00445 2.32784 A26 2.14346 0.00100 0.00000 -0.01375 -0.01494 2.12851 A27 2.08851 0.00049 0.00000 0.00030 0.00058 2.08909 A28 1.48025 -0.00286 0.00000 0.02031 0.02072 1.50096 A29 2.05114 -0.00146 0.00000 0.01378 0.01434 2.06548 A30 1.46926 0.00492 0.00000 0.04565 0.04590 1.51516 A31 1.76069 0.00089 0.00000 -0.04645 -0.04640 1.71429 A32 2.01598 -0.00043 0.00000 0.02647 0.02538 2.04135 A33 2.00401 0.00204 0.00000 0.01688 0.01532 2.01933 A34 1.80985 -0.00376 0.00000 -0.03000 -0.02936 1.78049 A35 1.99894 -0.00117 0.00000 0.01704 0.01585 2.01479 A36 1.85310 0.00405 0.00000 -0.02897 -0.02885 1.82425 A37 1.73886 -0.00085 0.00000 -0.02333 -0.02298 1.71588 A38 1.70699 0.00277 0.00000 -0.03226 -0.03210 1.67489 A39 2.11412 0.00296 0.00000 0.03239 0.03299 2.14711 A40 1.91459 -0.00388 0.00000 -0.01727 -0.01685 1.89774 A41 1.21346 0.00086 0.00000 0.04413 0.04529 1.25875 A42 1.72455 0.00095 0.00000 0.03220 0.03161 1.75616 A43 2.24690 0.00138 0.00000 -0.00884 -0.01116 2.23574 A44 1.84311 -0.00023 0.00000 -0.01043 -0.01006 1.83305 A45 1.81661 0.00071 0.00000 0.00958 0.00929 1.82590 A46 2.03427 -0.00132 0.00000 0.00870 0.00830 2.04257 A47 1.97314 -0.00198 0.00000 -0.01668 -0.01703 1.95611 A48 1.67367 0.00080 0.00000 -0.01624 -0.01614 1.65753 A49 2.10867 0.00156 0.00000 0.01698 0.01676 2.12543 D1 0.00389 0.00036 0.00000 0.00959 0.00946 0.01335 D2 3.02455 0.00147 0.00000 -0.00349 -0.00349 3.02107 D3 -2.96811 -0.00035 0.00000 0.00238 0.00204 -2.96607 D4 0.05256 0.00076 0.00000 -0.01070 -0.01091 0.04164 D5 2.67973 -0.00032 0.00000 -0.00957 -0.00929 2.67044 D6 0.29424 -0.00033 0.00000 -0.08840 -0.08866 0.20558 D7 -1.58377 0.00196 0.00000 -0.05096 -0.05116 -1.63493 D8 -0.63177 0.00030 0.00000 -0.00332 -0.00279 -0.63456 D9 -3.01726 0.00028 0.00000 -0.08215 -0.08216 -3.09942 D10 1.38791 0.00257 0.00000 -0.04470 -0.04465 1.34326 D11 0.36960 0.00075 0.00000 0.03890 0.03822 0.40781 D12 -2.75855 -0.00248 0.00000 0.00924 0.00886 -2.74969 D13 -1.02057 -0.00306 0.00000 -0.03279 -0.03286 -1.05343 D14 -2.89500 0.00191 0.00000 0.02620 0.02573 -2.86927 D15 0.26003 -0.00131 0.00000 -0.00346 -0.00362 0.25641 D16 1.99801 -0.00190 0.00000 -0.04549 -0.04534 1.95267 D17 1.68640 -0.00152 0.00000 0.05877 0.05881 1.74521 D18 -0.32248 -0.00215 0.00000 0.04898 0.04880 -0.27368 D19 -2.47047 0.00111 0.00000 0.07106 0.07072 -2.39975 D20 -0.38290 0.00115 0.00000 0.06859 0.06857 -0.31433 D21 -2.39178 0.00052 0.00000 0.05879 0.05855 -2.33322 D22 1.74342 0.00378 0.00000 0.08088 0.08048 1.82389 D23 -2.50837 -0.00070 0.00000 0.05276 0.05278 -2.45559 D24 1.76594 -0.00133 0.00000 0.04297 0.04277 1.80870 D25 -0.38206 0.00193 0.00000 0.06505 0.06470 -0.31736 D26 1.92281 -0.00051 0.00000 -0.07276 -0.07269 1.85011 D27 -1.23196 0.00266 0.00000 -0.04379 -0.04382 -1.27577 D28 -2.96431 -0.00088 0.00000 -0.01450 -0.01534 -2.97965 D29 -2.32533 -0.00164 0.00000 -0.07677 -0.07674 -2.40206 D30 0.80310 0.00154 0.00000 -0.04780 -0.04786 0.75523 D31 -0.92926 -0.00201 0.00000 -0.01851 -0.01939 -0.94864 D32 -0.17768 -0.00135 0.00000 -0.06340 -0.06379 -0.24147 D33 2.95074 0.00182 0.00000 -0.03443 -0.03492 2.91583 D34 1.21839 -0.00172 0.00000 -0.00514 -0.00644 1.21195 D35 0.78394 -0.00169 0.00000 -0.03269 -0.03246 0.75148 D36 -3.11156 -0.00029 0.00000 0.04582 0.04646 -3.06510 D37 -1.21101 0.00051 0.00000 0.00903 0.00945 -1.20156 D38 2.90475 -0.00080 0.00000 -0.02554 -0.02577 2.87897 D39 -0.99076 0.00060 0.00000 0.05297 0.05315 -0.93761 D40 0.90979 0.00140 0.00000 0.01619 0.01614 0.92593 D41 -1.36040 -0.00037 0.00000 -0.02982 -0.03013 -1.39053 D42 1.02728 0.00103 0.00000 0.04869 0.04879 1.07607 D43 2.92783 0.00183 0.00000 0.01190 0.01178 2.93962 D44 3.05093 0.00070 0.00000 0.00203 0.00189 3.05282 D45 -0.06310 0.00011 0.00000 -0.00743 -0.00749 -0.07058 D46 -2.95291 -0.00141 0.00000 0.01376 0.01363 -2.93928 D47 0.14996 -0.00145 0.00000 0.00394 0.00396 0.15392 D48 -1.83993 0.00029 0.00000 -0.00916 -0.00911 -1.84904 D49 -3.07477 -0.00217 0.00000 -0.03958 -0.04012 -3.11489 D50 -0.05424 0.00157 0.00000 0.00919 0.00920 -0.04504 D51 1.33816 -0.00050 0.00000 -0.02175 -0.02157 1.31659 D52 0.10332 -0.00295 0.00000 -0.05217 -0.05259 0.05074 D53 3.12385 0.00079 0.00000 -0.00340 -0.00326 3.12059 D54 1.90237 0.00017 0.00000 -0.01901 -0.01928 1.88308 D55 -0.17962 0.00219 0.00000 0.00005 0.00015 -0.17947 D56 -2.54828 0.00044 0.00000 -0.04092 -0.04108 -2.58936 D57 -1.28626 0.00006 0.00000 -0.03137 -0.03157 -1.31783 D58 2.91493 0.00207 0.00000 -0.01231 -0.01213 2.90280 D59 0.54627 0.00032 0.00000 -0.05328 -0.05336 0.49291 D60 3.03670 -0.00070 0.00000 -0.00165 -0.00134 3.03536 D61 -1.14534 0.00143 0.00000 0.04170 0.04113 -1.10421 D62 1.09173 0.00249 0.00000 0.01661 0.01728 1.10901 D63 0.87614 -0.00138 0.00000 0.02421 0.02361 0.89975 D64 2.97728 0.00076 0.00000 0.06756 0.06608 3.04336 D65 -1.06884 0.00182 0.00000 0.04246 0.04223 -1.02661 D66 -1.16523 -0.00069 0.00000 0.00193 0.00220 -1.16303 D67 0.93591 0.00145 0.00000 0.04529 0.04467 0.98058 D68 -3.11020 0.00251 0.00000 0.02019 0.02081 -3.08939 D69 -2.92517 -0.00131 0.00000 0.02112 0.02081 -2.90436 D70 -0.95003 -0.00156 0.00000 0.01835 0.01799 -0.93204 D71 1.26885 -0.00013 0.00000 0.02085 0.02056 1.28941 D72 -0.79321 -0.00176 0.00000 0.02287 0.02291 -0.77029 D73 1.18193 -0.00201 0.00000 0.02009 0.02010 1.20203 D74 -2.88237 -0.00058 0.00000 0.02260 0.02267 -2.85970 D75 1.28702 -0.00196 0.00000 0.02134 0.02131 1.30833 D76 -3.02103 -0.00222 0.00000 0.01856 0.01850 -3.00253 D77 -0.80214 -0.00079 0.00000 0.02107 0.02106 -0.78108 D78 0.13809 -0.00269 0.00000 -0.00664 -0.00666 0.13143 D79 -1.85310 -0.00191 0.00000 0.00790 0.00778 -1.84533 D80 2.46536 -0.00247 0.00000 0.03174 0.03212 2.49748 D81 1.91169 -0.00020 0.00000 -0.03293 -0.03334 1.87835 D82 -0.07951 0.00059 0.00000 -0.01838 -0.01890 -0.09840 D83 -2.04423 0.00002 0.00000 0.00545 0.00545 -2.03878 D84 -3.13642 0.00151 0.00000 0.05052 0.04981 -3.08661 D85 1.15557 0.00229 0.00000 0.06507 0.06425 1.21982 D86 -0.80916 0.00173 0.00000 0.08890 0.08860 -0.72056 Item Value Threshold Converged? Maximum Force 0.010928 0.000450 NO RMS Force 0.002134 0.000300 NO Maximum Displacement 0.256213 0.001800 NO RMS Displacement 0.042196 0.001200 NO Predicted change in Energy=-2.952067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.112884 2.290100 -0.592997 2 1 0 -5.324059 3.280030 -1.025027 3 6 0 -4.217212 2.172462 0.478316 4 1 0 -3.739023 3.074820 0.890107 5 6 0 -4.403258 -0.322364 0.414060 6 1 0 -3.426803 -0.820448 0.154571 7 1 0 -4.955154 -0.988155 1.147151 8 6 0 -5.206841 -0.167221 -0.868141 9 1 0 -5.973942 -0.988721 -0.922944 10 1 0 -4.545938 -0.309797 -1.765375 11 8 0 -7.465976 -1.027320 1.314257 12 6 0 -6.773428 -0.194666 2.239805 13 6 0 -7.845985 -0.225890 0.236445 14 8 0 -6.463294 -0.743965 3.286420 15 8 0 -8.637414 -0.705346 -0.559320 16 6 0 -4.073048 0.951168 1.099618 17 1 0 -3.688189 0.905512 2.130828 18 6 0 -5.873836 1.168393 -0.966749 19 1 0 -6.536538 1.307411 -1.848878 20 6 0 -6.644236 1.142787 1.664470 21 1 0 -6.129866 1.957892 2.168801 22 6 0 -7.197840 1.132981 0.364592 23 1 0 -7.757635 1.994685 -0.034498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100548 0.000000 3 C 1.401349 2.170681 0.000000 4 H 2.168612 2.494432 1.101130 0.000000 5 C 2.888373 3.986990 2.502579 3.494093 0.000000 6 H 3.616246 4.669577 3.112405 3.976381 1.126449 7 H 3.714829 4.803317 3.313820 4.248860 1.133706 8 C 2.474462 3.452810 2.875140 3.969478 1.521136 9 H 3.406017 4.319144 3.878493 4.979396 2.167639 10 H 2.907810 3.747058 3.362115 4.377023 2.184137 11 O 4.492209 5.349143 4.635933 5.558564 3.269183 12 C 4.117795 4.983303 3.903892 4.660347 2.994554 13 C 3.806314 4.499211 4.356442 5.309341 3.448655 14 O 5.106764 6.006577 4.629890 5.267551 3.559768 15 O 4.625597 5.203694 5.375561 6.354899 4.361447 16 C 2.395610 3.391570 1.377810 2.159946 1.483547 17 H 3.371359 4.274790 2.148447 2.499574 2.228518 18 C 1.406046 2.182811 2.416769 3.411716 2.508304 19 H 2.137687 2.457653 3.397561 4.295563 3.511117 20 C 2.959311 3.680226 2.890957 3.573884 2.955024 21 H 2.961780 3.549353 2.561645 2.932357 3.355571 22 C 2.569619 3.170476 3.158733 4.001290 3.151216 23 H 2.719173 2.924988 3.581785 4.262726 4.101435 6 7 8 9 10 6 H 0.000000 7 H 1.830081 0.000000 8 C 2.154340 2.190590 0.000000 9 H 2.770789 2.307212 1.125304 0.000000 10 H 2.280224 3.018350 1.123454 1.791598 0.000000 11 O 4.207444 2.516682 3.256736 2.689373 4.304137 12 C 3.992455 2.264870 3.480557 3.357482 4.584368 13 C 4.459750 3.125274 2.861579 2.330373 3.860652 14 O 4.362867 2.628799 4.378549 4.244776 5.420829 15 O 5.260548 4.068300 3.486228 2.703074 4.283831 16 C 2.109352 2.131043 2.531473 3.386344 3.165729 17 H 2.636825 2.481692 3.528580 4.258909 4.170504 18 C 3.346762 3.156462 1.496152 2.159880 2.141533 19 H 4.267557 4.092260 2.214606 2.538916 2.566091 20 C 4.060290 2.767947 3.193171 3.418674 4.275124 21 H 4.368391 3.332103 3.819830 4.273842 4.809260 22 C 4.252142 3.184534 2.678476 2.767182 3.694719 23 H 5.168832 4.259992 3.446063 3.587703 4.315272 11 12 13 14 15 11 O 0.000000 12 C 1.424632 0.000000 13 C 1.395843 2.272621 0.000000 14 O 2.230490 1.222013 3.388596 0.000000 15 O 2.232986 3.401521 1.220443 4.417919 0.000000 16 C 3.933503 3.147223 4.045440 3.656344 5.131233 17 H 4.321377 3.277340 4.707018 3.428903 5.858890 18 C 3.543876 3.598497 2.698346 4.700428 3.363668 19 H 4.039834 4.362303 2.900731 5.530353 3.182426 20 C 2.346758 1.461671 2.314462 2.494654 3.511922 21 H 3.380373 2.247825 3.383484 2.942835 4.563253 22 C 2.375008 2.336492 1.510975 3.549586 2.511063 23 H 3.322156 3.306717 2.238788 4.494888 2.887839 16 17 18 19 20 16 C 0.000000 17 H 1.101633 0.000000 18 C 2.749527 3.800151 0.000000 19 H 3.858668 4.910466 1.112048 0.000000 20 C 2.639466 3.001999 2.741803 3.518851 0.000000 21 H 2.527280 2.659085 3.243537 4.090263 1.087806 22 C 3.215220 3.935604 1.877953 2.316721 1.412889 23 H 3.993912 4.736594 2.258440 2.292466 2.202699 21 22 23 21 H 0.000000 22 C 2.253045 0.000000 23 H 2.739619 1.102351 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 -2.194573 0.858197 -0.729634 2 1 0 -2.697547 1.446718 -1.511853 3 6 0 -2.505783 -0.498556 -0.567928 4 1 0 -3.244021 -0.971240 -1.234306 5 6 0 -1.027037 -0.640470 1.446040 6 1 0 -1.600695 -0.879825 2.385462 7 1 0 -0.010529 -1.137426 1.517007 8 6 0 -0.872526 0.870464 1.362017 9 1 0 0.156879 1.155041 1.716488 10 1 0 -1.586129 1.377851 2.065919 11 8 0 2.027805 -0.220668 0.360099 12 6 0 1.316022 -1.253690 -0.315036 13 6 0 1.562491 0.998393 -0.135634 14 8 0 1.689850 -2.386750 -0.050949 15 8 0 2.199751 1.996609 0.159232 16 6 0 -1.767228 -1.254232 0.316295 17 1 0 -1.729673 -2.349031 0.199679 18 6 0 -1.104392 1.392842 -0.020673 19 1 0 -0.929571 2.482807 -0.155077 20 6 0 0.314433 -0.642895 -1.186947 21 1 0 -0.376637 -1.223824 -1.793795 22 6 0 0.357235 0.758820 -1.014841 23 1 0 0.206817 1.452162 -1.858542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383981 0.8521964 0.6604246 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6257006804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.004422 -0.006625 -0.004260 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.360012387750E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 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 -0.000102109 0.001625123 -0.001597920 2 1 -0.000235779 -0.000369305 0.000024930 3 6 0.002272676 -0.002960231 0.004494944 4 1 -0.000451058 -0.000144213 0.000336477 5 6 0.005865566 -0.000910956 0.003151262 6 1 -0.000498177 -0.002246518 0.002195984 7 1 0.005853984 -0.000749132 -0.005760855 8 6 -0.002797627 -0.003520761 0.003540694 9 1 0.000832224 -0.000324594 -0.000703401 10 1 0.001476937 0.002029602 0.000643839 11 8 -0.002006984 0.001424833 0.003120927 12 6 -0.005773963 -0.000803594 0.003466009 13 6 -0.002971804 0.000311399 -0.002491845 14 8 0.001600338 0.000168515 0.000107491 15 8 0.001423400 -0.000834390 -0.002254879 16 6 -0.016159091 0.005663082 -0.000248063 17 1 0.004970741 -0.003512052 -0.002510546 18 6 0.000169073 0.003805303 -0.008193560 19 1 0.000334118 -0.004106616 -0.000272077 20 6 0.021206856 -0.001911998 -0.007431661 21 1 -0.007115822 0.000971387 0.002344435 22 6 -0.006677381 0.005466935 0.008257896 23 1 -0.001216119 0.000928181 -0.000220084 ------------------------------------------------------------------- Cartesian Forces: Max 0.021206856 RMS 0.004564054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006414666 RMS 0.001823781 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11833 -0.00488 0.00268 0.00900 0.00947 Eigenvalues --- 0.01022 0.01323 0.01530 0.01568 0.01811 Eigenvalues --- 0.02134 0.02338 0.02553 0.02864 0.02934 Eigenvalues --- 0.03541 0.03777 0.03918 0.04009 0.04321 Eigenvalues --- 0.04941 0.05305 0.05703 0.06051 0.06794 Eigenvalues --- 0.06964 0.07531 0.08212 0.08604 0.09912 Eigenvalues --- 0.10205 0.10934 0.11136 0.13641 0.14641 Eigenvalues --- 0.15926 0.16003 0.19798 0.22869 0.24920 Eigenvalues --- 0.29297 0.31092 0.31605 0.33775 0.35490 Eigenvalues --- 0.36458 0.37786 0.40104 0.40350 0.40494 Eigenvalues --- 0.41215 0.41628 0.42984 0.45322 0.47448 Eigenvalues --- 0.47770 0.48934 0.60659 0.66518 0.77204 Eigenvalues --- 0.98354 0.99812 1.10272 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D80 1 0.71569 0.27193 0.20304 -0.17200 0.14154 D8 D56 D59 R24 D39 1 0.13830 -0.13721 -0.13471 -0.11329 0.11272 RFO step: Lambda0=8.747562701D-05 Lambda=-8.88876431D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.03727750 RMS(Int)= 0.00473289 Iteration 2 RMS(Cart)= 0.00777938 RMS(Int)= 0.00040355 Iteration 3 RMS(Cart)= 0.00001257 RMS(Int)= 0.00040346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07973 -0.00030 0.00000 -0.00001 -0.00001 2.07972 R2 2.64817 0.00119 0.00000 -0.00789 -0.00758 2.64058 R3 2.65704 -0.00028 0.00000 -0.00510 -0.00472 2.65232 R4 2.08083 -0.00019 0.00000 0.00008 0.00008 2.08091 R5 2.60368 -0.00333 0.00000 0.00653 0.00644 2.61013 R6 2.12868 0.00006 0.00000 -0.00143 -0.00143 2.12725 R7 2.14239 -0.00613 0.00000 0.00030 0.00030 2.14270 R8 2.87453 0.00153 0.00000 0.01405 0.01428 2.88881 R9 2.80350 0.00031 0.00000 0.01106 0.01146 2.81496 R10 2.12652 -0.00030 0.00000 0.00022 0.00022 2.12673 R11 2.12302 0.00010 0.00000 0.00068 0.00068 2.12370 R12 2.82732 0.00435 0.00000 -0.00797 -0.00813 2.81919 R13 2.69216 -0.00023 0.00000 -0.00670 -0.00685 2.68531 R14 2.63776 0.00165 0.00000 0.01224 0.01203 2.64979 R15 2.30927 0.00042 0.00000 0.00069 0.00069 2.30996 R16 2.76216 0.00171 0.00000 -0.00332 -0.00321 2.75895 R17 2.30630 0.00087 0.00000 -0.00021 -0.00021 2.30610 R18 2.85533 0.00125 0.00000 -0.00643 -0.00641 2.84892 R19 2.08178 -0.00047 0.00000 -0.00092 -0.00092 2.08087 R20 4.98787 -0.00084 0.00000 -0.26313 -0.26362 4.72424 R21 2.10147 -0.00050 0.00000 -0.00437 -0.00437 2.09710 R22 3.54882 0.00537 0.00000 0.07195 0.07217 3.62099 R23 2.05566 -0.00155 0.00000 0.00170 0.00170 2.05736 R24 2.66997 0.00224 0.00000 -0.00643 -0.00674 2.66323 R25 2.08314 0.00142 0.00000 -0.00181 -0.00181 2.08133 A1 2.09238 0.00101 0.00000 0.00409 0.00384 2.09622 A2 2.10528 0.00009 0.00000 -0.00305 -0.00331 2.10197 A3 2.07391 -0.00108 0.00000 -0.00377 -0.00343 2.07048 A4 2.08825 -0.00040 0.00000 0.00283 0.00283 2.09108 A5 2.07833 0.00123 0.00000 0.00063 0.00056 2.07889 A6 2.10868 -0.00070 0.00000 -0.00397 -0.00393 2.10475 A7 1.88733 -0.00272 0.00000 -0.00094 -0.00094 1.88638 A8 1.88479 0.00230 0.00000 0.00958 0.00944 1.89422 A9 1.86825 0.00106 0.00000 0.00770 0.00760 1.87584 A10 1.92601 -0.00052 0.00000 0.00238 0.00240 1.92841 A11 1.88986 0.00290 0.00000 -0.00111 -0.00108 1.88878 A12 2.00375 -0.00307 0.00000 -0.01672 -0.01660 1.98714 A13 1.90362 -0.00120 0.00000 0.00020 0.00057 1.90419 A14 1.92781 -0.00033 0.00000 -0.01307 -0.01338 1.91443 A15 1.96288 0.00188 0.00000 0.01165 0.01153 1.97440 A16 1.84365 0.00073 0.00000 0.00264 0.00260 1.84625 A17 1.92259 0.00118 0.00000 -0.00535 -0.00546 1.91713 A18 1.89960 -0.00232 0.00000 0.00325 0.00347 1.90307 A19 1.87383 0.00103 0.00000 0.00087 0.00061 1.87444 A20 2.00102 0.00090 0.00000 0.00482 0.00475 2.00577 A21 1.89868 0.00009 0.00000 0.00022 0.00034 1.89903 A22 2.38327 -0.00099 0.00000 -0.00517 -0.00524 2.37803 A23 2.04256 0.00082 0.00000 -0.00277 -0.00274 2.03981 A24 1.91143 -0.00071 0.00000 -0.00292 -0.00295 1.90848 A25 2.32784 -0.00013 0.00000 0.00556 0.00558 2.33342 A26 2.12851 0.00211 0.00000 -0.00357 -0.00481 2.12370 A27 2.08909 0.00013 0.00000 -0.01864 -0.01856 2.07053 A28 1.50096 -0.00332 0.00000 0.01413 0.01416 1.51512 A29 2.06548 -0.00230 0.00000 0.02182 0.02262 2.08810 A30 1.51516 0.00641 0.00000 0.05533 0.05571 1.57087 A31 1.71429 0.00064 0.00000 -0.04700 -0.04763 1.66666 A32 2.04135 -0.00140 0.00000 -0.00384 -0.00465 2.03670 A33 2.01933 0.00190 0.00000 0.01322 0.01318 2.03251 A34 1.78049 -0.00376 0.00000 -0.01944 -0.01933 1.76116 A35 2.01479 -0.00095 0.00000 0.01253 0.01275 2.02753 A36 1.82425 0.00430 0.00000 -0.02052 -0.02061 1.80364 A37 1.71588 0.00024 0.00000 0.00815 0.00801 1.72389 A38 1.67489 0.00236 0.00000 -0.01228 -0.01251 1.66238 A39 2.14711 -0.00029 0.00000 0.00139 0.00041 2.14752 A40 1.89774 -0.00049 0.00000 0.00311 0.00285 1.90059 A41 1.25875 0.00073 0.00000 0.05444 0.05487 1.31363 A42 1.75616 0.00104 0.00000 0.03848 0.03814 1.79429 A43 2.23574 0.00109 0.00000 0.00233 -0.00092 2.23482 A44 1.83305 0.00045 0.00000 0.00285 0.00325 1.83630 A45 1.82590 0.00055 0.00000 0.00475 0.00462 1.83052 A46 2.04257 -0.00148 0.00000 0.00751 0.00730 2.04987 A47 1.95611 -0.00191 0.00000 -0.01731 -0.01757 1.93854 A48 1.65753 0.00022 0.00000 -0.01318 -0.01326 1.64428 A49 2.12543 0.00177 0.00000 0.01010 0.01004 2.13546 D1 0.01335 0.00015 0.00000 -0.00203 -0.00197 0.01138 D2 3.02107 0.00123 0.00000 -0.00664 -0.00666 3.01440 D3 -2.96607 0.00001 0.00000 0.01712 0.01730 -2.94877 D4 0.04164 0.00109 0.00000 0.01251 0.01261 0.05426 D5 2.67044 -0.00049 0.00000 -0.00794 -0.00800 2.66244 D6 0.20558 0.00051 0.00000 -0.04371 -0.04384 0.16173 D7 -1.63493 0.00165 0.00000 -0.04703 -0.04685 -1.68178 D8 -0.63456 -0.00026 0.00000 -0.02656 -0.02666 -0.66122 D9 -3.09942 0.00074 0.00000 -0.06233 -0.06250 3.12126 D10 1.34326 0.00188 0.00000 -0.06565 -0.06550 1.27775 D11 0.40781 0.00173 0.00000 0.03431 0.03437 0.44219 D12 -2.74969 -0.00234 0.00000 0.00530 0.00572 -2.74397 D13 -1.05343 -0.00348 0.00000 -0.04083 -0.04087 -1.09430 D14 -2.86927 0.00284 0.00000 0.03019 0.03018 -2.83908 D15 0.25641 -0.00122 0.00000 0.00118 0.00153 0.25794 D16 1.95267 -0.00236 0.00000 -0.04495 -0.04506 1.90762 D17 1.74521 -0.00113 0.00000 0.03563 0.03560 1.78082 D18 -0.27368 -0.00112 0.00000 0.03969 0.03962 -0.23406 D19 -2.39975 0.00079 0.00000 0.03679 0.03685 -2.36290 D20 -0.31433 0.00109 0.00000 0.02974 0.02971 -0.28462 D21 -2.33322 0.00110 0.00000 0.03379 0.03373 -2.29949 D22 1.82389 0.00301 0.00000 0.03090 0.03096 1.85485 D23 -2.45559 -0.00009 0.00000 0.04166 0.04136 -2.41423 D24 1.80870 -0.00008 0.00000 0.04572 0.04538 1.85408 D25 -0.31736 0.00183 0.00000 0.04282 0.04260 -0.27476 D26 1.85011 -0.00090 0.00000 -0.05402 -0.05398 1.79613 D27 -1.27577 0.00309 0.00000 -0.02504 -0.02468 -1.30046 D28 -2.97965 -0.00105 0.00000 -0.00169 -0.00199 -2.98165 D29 -2.40206 -0.00207 0.00000 -0.05167 -0.05167 -2.45373 D30 0.75523 0.00193 0.00000 -0.02270 -0.02236 0.73287 D31 -0.94864 -0.00221 0.00000 0.00066 0.00032 -0.94832 D32 -0.24147 -0.00266 0.00000 -0.06123 -0.06091 -0.30238 D33 2.91583 0.00134 0.00000 -0.03226 -0.03161 2.88422 D34 1.21195 -0.00280 0.00000 -0.00890 -0.00892 1.20303 D35 0.75148 -0.00044 0.00000 -0.00030 -0.00064 0.75084 D36 -3.06510 -0.00034 0.00000 0.03566 0.03529 -3.02981 D37 -1.20156 0.00203 0.00000 0.03869 0.03798 -1.16358 D38 2.87897 0.00016 0.00000 0.00416 0.00412 2.88309 D39 -0.93761 0.00026 0.00000 0.04012 0.04006 -0.89755 D40 0.92593 0.00262 0.00000 0.04315 0.04274 0.96867 D41 -1.39053 0.00037 0.00000 0.00621 0.00618 -1.38435 D42 1.07607 0.00047 0.00000 0.04218 0.04212 1.11819 D43 2.93962 0.00283 0.00000 0.04520 0.04480 2.98442 D44 3.05282 0.00016 0.00000 -0.00128 -0.00114 3.05168 D45 -0.07058 -0.00006 0.00000 0.00461 0.00475 -0.06583 D46 -2.93928 -0.00123 0.00000 -0.02080 -0.02095 -2.96023 D47 0.15392 -0.00157 0.00000 -0.02278 -0.02287 0.13105 D48 -1.84904 -0.00016 0.00000 -0.02089 -0.02048 -1.86952 D49 -3.11489 -0.00259 0.00000 -0.07793 -0.07795 3.09035 D50 -0.04504 0.00175 0.00000 0.01638 0.01627 -0.02877 D51 1.31659 -0.00048 0.00000 -0.01329 -0.01294 1.30365 D52 0.05074 -0.00292 0.00000 -0.07033 -0.07041 -0.01967 D53 3.12059 0.00143 0.00000 0.02398 0.02381 -3.13879 D54 1.88308 0.00096 0.00000 0.01628 0.01609 1.89917 D55 -0.17947 0.00266 0.00000 0.03238 0.03238 -0.14709 D56 -2.58936 0.00089 0.00000 0.00526 0.00511 -2.58425 D57 -1.31783 0.00058 0.00000 0.01345 0.01332 -1.30451 D58 2.90280 0.00228 0.00000 0.02955 0.02962 2.93242 D59 0.49291 0.00051 0.00000 0.00243 0.00235 0.49526 D60 3.03536 0.00214 0.00000 0.02383 0.02405 3.05941 D61 -1.10421 0.00102 0.00000 0.02463 0.02409 -1.08012 D62 1.10901 0.00189 0.00000 0.01658 0.01735 1.12636 D63 0.89975 0.00040 0.00000 0.03552 0.03501 0.93475 D64 3.04336 -0.00072 0.00000 0.03632 0.03505 3.07841 D65 -1.02661 0.00015 0.00000 0.02827 0.02831 -0.99830 D66 -1.16303 0.00185 0.00000 0.00672 0.00705 -1.15598 D67 0.98058 0.00073 0.00000 0.00752 0.00710 0.98768 D68 -3.08939 0.00160 0.00000 -0.00053 0.00036 -3.08903 D69 -2.90436 -0.00118 0.00000 0.02761 0.02725 -2.87711 D70 -0.93204 -0.00117 0.00000 0.02675 0.02632 -0.90572 D71 1.28941 0.00020 0.00000 0.02362 0.02341 1.31283 D72 -0.77029 -0.00261 0.00000 0.00625 0.00601 -0.76429 D73 1.20203 -0.00260 0.00000 0.00539 0.00508 1.20711 D74 -2.85970 -0.00123 0.00000 0.00226 0.00217 -2.85753 D75 1.30833 -0.00221 0.00000 0.01646 0.01626 1.32459 D76 -3.00253 -0.00220 0.00000 0.01560 0.01533 -2.98720 D77 -0.78108 -0.00083 0.00000 0.01246 0.01242 -0.76866 D78 0.13143 -0.00253 0.00000 -0.02788 -0.02797 0.10346 D79 -1.84533 -0.00249 0.00000 -0.02593 -0.02626 -1.87158 D80 2.49748 -0.00241 0.00000 -0.00065 -0.00061 2.49688 D81 1.87835 0.00031 0.00000 -0.02589 -0.02623 1.85213 D82 -0.09840 0.00035 0.00000 -0.02393 -0.02452 -0.12292 D83 -2.03878 0.00042 0.00000 0.00134 0.00113 -2.03765 D84 -3.08661 0.00202 0.00000 0.07257 0.07241 -3.01421 D85 1.21982 0.00206 0.00000 0.07452 0.07412 1.29393 D86 -0.72056 0.00214 0.00000 0.09980 0.09977 -0.62079 Item Value Threshold Converged? Maximum Force 0.006415 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.255153 0.001800 NO RMS Displacement 0.041491 0.001200 NO Predicted change in Energy=-3.400173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.098036 2.285420 -0.609550 2 1 0 -5.285552 3.277697 -1.047064 3 6 0 -4.257533 2.155770 0.499185 4 1 0 -3.791758 3.050610 0.940650 5 6 0 -4.426971 -0.344081 0.400310 6 1 0 -3.433219 -0.814225 0.158219 7 1 0 -4.983696 -1.039456 1.101855 8 6 0 -5.207291 -0.159944 -0.901266 9 1 0 -5.982269 -0.971805 -0.984071 10 1 0 -4.519614 -0.303198 -1.778495 11 8 0 -7.434437 -1.015192 1.356069 12 6 0 -6.717315 -0.175005 2.249980 13 6 0 -7.827413 -0.227568 0.264553 14 8 0 -6.392560 -0.702298 3.303878 15 8 0 -8.621623 -0.725040 -0.517090 16 6 0 -4.155084 0.928692 1.124927 17 1 0 -3.823211 0.897636 2.174412 18 6 0 -5.860838 1.176843 -1.008476 19 1 0 -6.530563 1.325653 -1.880735 20 6 0 -6.589226 1.149872 1.650135 21 1 0 -6.118666 1.989169 2.159486 22 6 0 -7.186941 1.132812 0.373958 23 1 0 -7.748583 1.991981 -0.025361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100543 0.000000 3 C 1.397336 2.169431 0.000000 4 H 2.166794 2.496797 1.101171 0.000000 5 C 2.895587 3.993662 2.507537 3.495625 0.000000 6 H 3.601234 4.650556 3.101067 3.959508 1.125694 7 H 3.741227 4.831851 3.331665 4.263255 1.133866 8 C 2.465125 3.441621 2.868071 3.962833 1.528694 9 H 3.395828 4.306699 3.867362 4.968170 2.174742 10 H 2.898611 3.734229 3.361998 4.378533 2.181157 11 O 4.496272 5.368580 4.569679 5.474708 3.226254 12 C 4.105200 4.984134 3.814226 4.547287 2.948820 13 C 3.811649 4.524189 4.298767 5.243098 3.405144 14 O 5.090891 5.999710 4.537973 5.141336 3.524566 15 O 4.635416 5.237571 5.327022 6.301439 4.310668 16 C 2.395471 3.393129 1.381220 2.160672 1.489612 17 H 3.361781 4.263923 2.139608 2.481624 2.248072 18 C 1.403550 2.178539 2.408719 3.404583 2.520687 19 H 2.142242 2.460801 3.394080 4.293804 3.523674 20 C 2.935863 3.674519 2.788066 3.455720 2.910206 21 H 2.965975 3.554764 2.499634 2.833146 3.376476 22 C 2.580565 3.199237 3.105407 3.940350 3.130390 23 H 2.729979 2.960315 3.534036 4.208365 4.083074 6 7 8 9 10 6 H 0.000000 7 H 1.828977 0.000000 8 C 2.167470 2.199097 0.000000 9 H 2.797734 2.313615 1.125419 0.000000 10 H 2.278654 3.008963 1.123811 1.793740 0.000000 11 O 4.181504 2.464010 3.284386 2.754438 4.339195 12 C 3.945802 2.251866 3.494388 3.410904 4.590744 13 C 4.434458 3.073591 2.868579 2.348937 3.888611 14 O 4.320347 2.635807 4.402527 4.315957 5.431180 15 O 5.232928 3.994290 3.482038 2.691682 4.312258 16 C 2.119757 2.135588 2.529372 3.376147 3.174947 17 H 2.673499 2.499886 3.534678 4.258211 4.189565 18 C 3.349457 3.183529 1.491850 2.152215 2.140638 19 H 4.281350 4.108817 2.217522 2.526449 2.589889 20 C 4.005480 2.769745 3.183553 3.436415 4.260306 21 H 4.367575 3.402838 3.849349 4.320639 4.829038 22 C 4.234138 3.178501 2.686340 2.779368 3.716155 23 H 5.150812 4.254976 3.443277 3.580924 4.332155 11 12 13 14 15 11 O 0.000000 12 C 1.421004 0.000000 13 C 1.402208 2.275302 0.000000 14 O 2.231002 1.222377 3.394358 0.000000 15 O 2.236588 3.403763 1.220333 4.423690 0.000000 16 C 3.819197 3.008143 3.945020 3.523387 5.037958 17 H 4.167679 3.087412 4.576820 3.230640 5.736028 18 C 3.587799 3.630231 2.731372 4.733952 3.388297 19 H 4.095539 4.398824 2.948996 5.568828 3.230696 20 C 2.342724 1.459972 2.313069 2.490798 3.513232 21 H 3.376820 2.247269 3.380016 2.937455 4.560239 22 C 2.374808 2.334607 1.507584 3.547266 2.510755 23 H 3.324173 3.307040 2.239791 4.492412 2.895893 16 17 18 19 20 16 C 0.000000 17 H 1.101147 0.000000 18 C 2.742733 3.789546 0.000000 19 H 3.851556 4.894607 1.109736 0.000000 20 C 2.499962 2.826540 2.756718 3.535730 0.000000 21 H 2.459793 2.541807 3.280599 4.115009 1.088708 22 C 3.130140 3.822515 1.916145 2.356196 1.409320 23 H 3.920074 4.630890 2.279156 2.317322 2.204665 21 22 23 21 H 0.000000 22 C 2.250037 0.000000 23 H 2.725838 1.101394 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 -2.234769 0.785529 -0.718957 2 1 0 -2.782922 1.336625 -1.498070 3 6 0 -2.436168 -0.587900 -0.558711 4 1 0 -3.136941 -1.119399 -1.221284 5 6 0 -0.965514 -0.619088 1.472040 6 1 0 -1.548832 -0.882605 2.398045 7 1 0 0.077499 -1.050910 1.578364 8 6 0 -0.904627 0.903759 1.353139 9 1 0 0.107191 1.259625 1.693946 10 1 0 -1.645703 1.368546 2.058639 11 8 0 2.025336 -0.183782 0.343307 12 6 0 1.313492 -1.235046 -0.294953 13 6 0 1.528245 1.026178 -0.161751 14 8 0 1.707143 -2.360768 -0.026632 15 8 0 2.148279 2.038379 0.121480 16 6 0 -1.630891 -1.287267 0.318890 17 1 0 -1.516914 -2.373543 0.179108 18 6 0 -1.174905 1.394773 -0.029420 19 1 0 -1.035692 2.482703 -0.198365 20 6 0 0.286634 -0.653872 -1.154787 21 1 0 -0.364571 -1.252376 -1.789616 22 6 0 0.326807 0.749278 -1.029324 23 1 0 0.151001 1.422630 -1.882997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340332 0.8700999 0.6689650 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6971275961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.008594 -0.003206 -0.012844 Ang= 1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.388885580377E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9992 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 0.000319787 0.005947809 -0.000099402 2 1 0.000286726 -0.000183598 -0.000015284 3 6 0.003559223 -0.000600274 0.000867299 4 1 -0.000312573 -0.000064109 0.000133247 5 6 0.002889952 0.004682743 0.002951776 6 1 -0.001079202 -0.001479800 0.001474771 7 1 0.006322712 -0.000553209 -0.006607262 8 6 0.000089943 -0.008732357 0.005481856 9 1 0.001122215 -0.000553245 -0.000379407 10 1 0.000898469 0.002099120 0.000394755 11 8 -0.003078379 0.002030051 -0.000505755 12 6 -0.006592050 -0.003867092 0.006090515 13 6 -0.002636089 -0.001381203 -0.000278716 14 8 0.001616945 0.000072312 -0.000396113 15 8 0.002076021 -0.000739328 -0.001280484 16 6 -0.018603222 0.001908248 -0.000807523 17 1 0.005222561 -0.005904103 -0.002135499 18 6 -0.000443851 0.001836089 -0.006119721 19 1 0.000209393 -0.004110980 -0.000152050 20 6 0.023951084 0.002991429 -0.003462494 21 1 -0.007776763 0.001000133 0.002879572 22 6 -0.007035161 0.005112400 0.002236480 23 1 -0.001007742 0.000488964 -0.000270562 ------------------------------------------------------------------- Cartesian Forces: Max 0.023951084 RMS 0.004875698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006853200 RMS 0.001975501 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11873 -0.00366 0.00268 0.00903 0.00945 Eigenvalues --- 0.01026 0.01336 0.01541 0.01679 0.01879 Eigenvalues --- 0.02122 0.02351 0.02634 0.02889 0.02980 Eigenvalues --- 0.03574 0.03780 0.03957 0.04075 0.04319 Eigenvalues --- 0.04979 0.05317 0.05739 0.06050 0.06807 Eigenvalues --- 0.06986 0.07581 0.08234 0.08644 0.09926 Eigenvalues --- 0.10247 0.10871 0.11122 0.13589 0.14557 Eigenvalues --- 0.15868 0.15943 0.19757 0.22888 0.24961 Eigenvalues --- 0.29345 0.31092 0.31689 0.33751 0.35493 Eigenvalues --- 0.36437 0.37795 0.40104 0.40351 0.40487 Eigenvalues --- 0.41220 0.41615 0.42984 0.45339 0.47441 Eigenvalues --- 0.47765 0.48931 0.60525 0.66576 0.77134 Eigenvalues --- 0.98360 0.99815 1.10222 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D80 1 -0.70973 -0.29019 -0.20506 0.17113 -0.14210 D8 D56 D59 R24 D39 1 -0.14062 0.13671 0.13426 0.11556 -0.10975 RFO step: Lambda0=1.390192728D-07 Lambda=-1.01068343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.03386692 RMS(Int)= 0.00392245 Iteration 2 RMS(Cart)= 0.00621254 RMS(Int)= 0.00055562 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00055559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07972 -0.00021 0.00000 -0.00119 -0.00119 2.07854 R2 2.64058 0.00025 0.00000 -0.00618 -0.00583 2.63475 R3 2.65232 0.00369 0.00000 0.00843 0.00857 2.66090 R4 2.08091 -0.00013 0.00000 0.00038 0.00038 2.08129 R5 2.61013 0.00010 0.00000 0.00967 0.00985 2.61998 R6 2.12725 -0.00065 0.00000 0.00087 0.00087 2.12812 R7 2.14270 -0.00685 0.00000 -0.00093 -0.00093 2.14176 R8 2.88881 -0.00289 0.00000 -0.01038 -0.01022 2.87860 R9 2.81496 -0.00280 0.00000 -0.01196 -0.01185 2.80311 R10 2.12673 -0.00035 0.00000 -0.00088 -0.00088 2.12585 R11 2.12370 -0.00003 0.00000 0.00102 0.00102 2.12471 R12 2.81919 0.00605 0.00000 -0.00837 -0.00819 2.81100 R13 2.68531 0.00076 0.00000 -0.00171 -0.00181 2.68350 R14 2.64979 -0.00106 0.00000 -0.00445 -0.00465 2.64514 R15 2.30996 0.00006 0.00000 -0.00109 -0.00109 2.30887 R16 2.75895 0.00542 0.00000 0.00931 0.00945 2.76839 R17 2.30610 -0.00023 0.00000 0.00010 0.00010 2.30620 R18 2.84892 0.00176 0.00000 -0.00327 -0.00330 2.84562 R19 2.08087 -0.00029 0.00000 -0.00128 -0.00128 2.07959 R20 4.72424 -0.00098 0.00000 -0.25154 -0.25210 4.47215 R21 2.09710 -0.00056 0.00000 -0.00556 -0.00556 2.09154 R22 3.62099 0.00387 0.00000 0.07776 0.07801 3.69900 R23 2.05736 -0.00124 0.00000 -0.00083 -0.00083 2.05653 R24 2.66323 0.00610 0.00000 0.00546 0.00512 2.66834 R25 2.08133 0.00099 0.00000 -0.00367 -0.00367 2.07767 A1 2.09622 0.00109 0.00000 0.00636 0.00620 2.10242 A2 2.10197 0.00106 0.00000 0.00558 0.00547 2.10744 A3 2.07048 -0.00205 0.00000 -0.01064 -0.01032 2.06015 A4 2.09108 -0.00009 0.00000 0.00307 0.00299 2.09407 A5 2.07889 0.00044 0.00000 -0.00037 -0.00009 2.07880 A6 2.10475 -0.00022 0.00000 -0.00452 -0.00476 2.09998 A7 1.88638 -0.00209 0.00000 -0.00289 -0.00289 1.88350 A8 1.89422 0.00083 0.00000 -0.01195 -0.01170 1.88253 A9 1.87584 0.00012 0.00000 -0.00095 -0.00111 1.87473 A10 1.92841 -0.00155 0.00000 -0.00151 -0.00202 1.92639 A11 1.88878 0.00252 0.00000 0.00588 0.00589 1.89467 A12 1.98714 0.00006 0.00000 0.01081 0.01107 1.99822 A13 1.90419 -0.00092 0.00000 0.00496 0.00496 1.90915 A14 1.91443 0.00053 0.00000 0.00154 0.00140 1.91583 A15 1.97440 0.00015 0.00000 -0.00802 -0.00789 1.96652 A16 1.84625 0.00038 0.00000 0.00142 0.00145 1.84770 A17 1.91713 0.00214 0.00000 0.00636 0.00621 1.92334 A18 1.90307 -0.00224 0.00000 -0.00562 -0.00556 1.89751 A19 1.87444 0.00187 0.00000 0.00206 0.00185 1.87629 A20 2.00577 0.00090 0.00000 0.00433 0.00425 2.01002 A21 1.89903 -0.00039 0.00000 0.00034 0.00051 1.89953 A22 2.37803 -0.00050 0.00000 -0.00470 -0.00478 2.37324 A23 2.03981 -0.00042 0.00000 -0.00607 -0.00603 2.03378 A24 1.90848 0.00080 0.00000 0.00328 0.00320 1.91168 A25 2.33342 -0.00039 0.00000 0.00305 0.00309 2.33650 A26 2.12370 0.00156 0.00000 -0.01853 -0.02053 2.10317 A27 2.07053 0.00134 0.00000 0.04767 0.04742 2.11795 A28 1.51512 -0.00210 0.00000 0.04362 0.04403 1.55916 A29 2.08810 -0.00309 0.00000 -0.03207 -0.03238 2.05572 A30 1.57087 0.00622 0.00000 0.04018 0.04111 1.61198 A31 1.66666 0.00008 0.00000 -0.01900 -0.01929 1.64737 A32 2.03670 -0.00092 0.00000 0.00575 0.00461 2.04131 A33 2.03251 0.00146 0.00000 0.01915 0.01901 2.05152 A34 1.76116 -0.00305 0.00000 -0.01844 -0.01827 1.74289 A35 2.02753 -0.00095 0.00000 0.00804 0.00765 2.03518 A36 1.80364 0.00400 0.00000 -0.02800 -0.02757 1.77606 A37 1.72389 -0.00026 0.00000 -0.00541 -0.00556 1.71833 A38 1.66238 0.00301 0.00000 -0.01104 -0.01081 1.65157 A39 2.14752 0.00011 0.00000 0.00473 0.00295 2.15046 A40 1.90059 -0.00186 0.00000 -0.00460 -0.00500 1.89559 A41 1.31363 0.00172 0.00000 0.08433 0.08469 1.39832 A42 1.79429 -0.00056 0.00000 0.02040 0.01985 1.81414 A43 2.23482 0.00166 0.00000 -0.00262 -0.00655 2.22828 A44 1.83630 0.00044 0.00000 -0.01788 -0.01765 1.81865 A45 1.83052 -0.00006 0.00000 0.00292 0.00298 1.83350 A46 2.04987 -0.00139 0.00000 0.01354 0.01306 2.06293 A47 1.93854 -0.00144 0.00000 -0.00475 -0.00519 1.93336 A48 1.64428 0.00002 0.00000 -0.01664 -0.01642 1.62786 A49 2.13546 0.00211 0.00000 0.01312 0.01281 2.14827 D1 0.01138 0.00018 0.00000 -0.00497 -0.00522 0.00616 D2 3.01440 0.00116 0.00000 -0.02005 -0.02005 2.99436 D3 -2.94877 -0.00057 0.00000 -0.01358 -0.01427 -2.96304 D4 0.05426 0.00042 0.00000 -0.02867 -0.02910 0.02516 D5 2.66244 -0.00081 0.00000 -0.01332 -0.01350 2.64894 D6 0.16173 0.00017 0.00000 -0.06594 -0.06622 0.09551 D7 -1.68178 0.00171 0.00000 -0.05561 -0.05541 -1.73719 D8 -0.66122 -0.00006 0.00000 -0.00460 -0.00435 -0.66557 D9 3.12126 0.00091 0.00000 -0.05722 -0.05707 3.06419 D10 1.27775 0.00246 0.00000 -0.04689 -0.04626 1.23149 D11 0.44219 0.00226 0.00000 0.06133 0.06110 0.50329 D12 -2.74397 -0.00258 0.00000 -0.01587 -0.01786 -2.76183 D13 -1.09430 -0.00364 0.00000 -0.01443 -0.01415 -1.10844 D14 -2.83908 0.00327 0.00000 0.04674 0.04686 -2.79223 D15 0.25794 -0.00157 0.00000 -0.03046 -0.03210 0.22584 D16 1.90762 -0.00264 0.00000 -0.02901 -0.02839 1.87922 D17 1.78082 -0.00122 0.00000 0.03301 0.03293 1.81375 D18 -0.23406 -0.00144 0.00000 0.02767 0.02760 -0.20646 D19 -2.36290 0.00096 0.00000 0.03930 0.03910 -2.32380 D20 -0.28462 0.00172 0.00000 0.04464 0.04455 -0.24006 D21 -2.29949 0.00150 0.00000 0.03930 0.03923 -2.26027 D22 1.85485 0.00390 0.00000 0.05093 0.05072 1.90557 D23 -2.41423 -0.00045 0.00000 0.03034 0.03031 -2.38392 D24 1.85408 -0.00067 0.00000 0.02500 0.02499 1.87907 D25 -0.27476 0.00173 0.00000 0.03664 0.03648 -0.23828 D26 1.79613 -0.00178 0.00000 -0.07391 -0.07321 1.72292 D27 -1.30046 0.00299 0.00000 0.00205 0.00100 -1.29946 D28 -2.98165 -0.00047 0.00000 0.00297 0.00293 -2.97872 D29 -2.45373 -0.00287 0.00000 -0.07477 -0.07414 -2.52787 D30 0.73287 0.00191 0.00000 0.00120 0.00007 0.73294 D31 -0.94832 -0.00155 0.00000 0.00211 0.00200 -0.94632 D32 -0.30238 -0.00295 0.00000 -0.06495 -0.06458 -0.36696 D33 2.88422 0.00183 0.00000 0.01101 0.00963 2.89385 D34 1.20303 -0.00164 0.00000 0.01193 0.01156 1.21459 D35 0.75084 -0.00027 0.00000 -0.00166 -0.00150 0.74934 D36 -3.02981 -0.00036 0.00000 0.05492 0.05492 -2.97489 D37 -1.16358 0.00131 0.00000 0.03531 0.03520 -1.12838 D38 2.88309 0.00021 0.00000 0.00382 0.00393 2.88702 D39 -0.89755 0.00012 0.00000 0.06039 0.06035 -0.83720 D40 0.96867 0.00179 0.00000 0.04079 0.04063 1.00930 D41 -1.38435 0.00058 0.00000 0.00588 0.00595 -1.37840 D42 1.11819 0.00049 0.00000 0.06246 0.06237 1.18056 D43 2.98442 0.00216 0.00000 0.04285 0.04265 3.02707 D44 3.05168 0.00056 0.00000 -0.00291 -0.00288 3.04881 D45 -0.06583 0.00000 0.00000 -0.00185 -0.00180 -0.06764 D46 -2.96023 -0.00116 0.00000 -0.01970 -0.01983 -2.98007 D47 0.13105 -0.00130 0.00000 -0.01512 -0.01520 0.11585 D48 -1.86952 0.00135 0.00000 0.00283 0.00327 -1.86625 D49 3.09035 -0.00265 0.00000 -0.09046 -0.09080 2.99955 D50 -0.02877 0.00153 0.00000 0.01966 0.01954 -0.00922 D51 1.30365 0.00059 0.00000 0.00400 0.00445 1.30810 D52 -0.01967 -0.00340 0.00000 -0.08929 -0.08962 -0.10929 D53 -3.13879 0.00078 0.00000 0.02083 0.02073 -3.11806 D54 1.89917 0.00087 0.00000 0.01481 0.01459 1.91376 D55 -0.14709 0.00233 0.00000 0.02671 0.02676 -0.12033 D56 -2.58425 0.00061 0.00000 -0.01034 -0.01055 -2.59480 D57 -1.30451 0.00071 0.00000 0.02009 0.01997 -1.28454 D58 2.93242 0.00216 0.00000 0.03199 0.03213 2.96455 D59 0.49526 0.00045 0.00000 -0.00505 -0.00518 0.49008 D60 3.05941 0.00109 0.00000 -0.00472 -0.00428 3.05512 D61 -1.08012 0.00033 0.00000 -0.00211 -0.00229 -1.08241 D62 1.12636 0.00230 0.00000 -0.00062 0.00042 1.12678 D63 0.93475 -0.00014 0.00000 0.01798 0.01722 0.95197 D64 3.07841 -0.00090 0.00000 0.02059 0.01921 3.09762 D65 -0.99830 0.00107 0.00000 0.02208 0.02192 -0.97637 D66 -1.15598 0.00227 0.00000 0.04684 0.04666 -1.10932 D67 0.98768 0.00152 0.00000 0.04945 0.04865 1.03632 D68 -3.08903 0.00348 0.00000 0.05094 0.05136 -3.03767 D69 -2.87711 -0.00160 0.00000 0.01917 0.01912 -2.85799 D70 -0.90572 -0.00210 0.00000 0.01085 0.01102 -0.89470 D71 1.31283 -0.00024 0.00000 0.01500 0.01491 1.32774 D72 -0.76429 -0.00233 0.00000 0.00790 0.00785 -0.75643 D73 1.20711 -0.00283 0.00000 -0.00042 -0.00025 1.20686 D74 -2.85753 -0.00097 0.00000 0.00373 0.00364 -2.85389 D75 1.32459 -0.00220 0.00000 0.00583 0.00582 1.33041 D76 -2.98720 -0.00270 0.00000 -0.00249 -0.00228 -2.98948 D77 -0.76866 -0.00084 0.00000 0.00166 0.00161 -0.76705 D78 0.10346 -0.00239 0.00000 -0.02765 -0.02757 0.07589 D79 -1.87158 -0.00221 0.00000 -0.00624 -0.00633 -1.87791 D80 2.49688 -0.00242 0.00000 0.01162 0.01191 2.50879 D81 1.85213 0.00015 0.00000 -0.03318 -0.03327 1.81886 D82 -0.12292 0.00032 0.00000 -0.01177 -0.01203 -0.13495 D83 -2.03765 0.00011 0.00000 0.00609 0.00622 -2.03143 D84 -3.01421 0.00209 0.00000 0.08944 0.08894 -2.92526 D85 1.29393 0.00227 0.00000 0.11085 0.11018 1.40412 D86 -0.62079 0.00206 0.00000 0.12871 0.12843 -0.49237 Item Value Threshold Converged? Maximum Force 0.006853 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.207333 0.001800 NO RMS Displacement 0.037095 0.001200 NO Predicted change in Energy=-4.481581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.081705 2.290913 -0.633341 2 1 0 -5.236344 3.281602 -1.085487 3 6 0 -4.279578 2.147759 0.498044 4 1 0 -3.800458 3.031296 0.948410 5 6 0 -4.473664 -0.334712 0.398512 6 1 0 -3.464863 -0.779674 0.169276 7 1 0 -5.029498 -1.058632 1.070464 8 6 0 -5.216522 -0.157444 -0.919497 9 1 0 -5.994360 -0.963769 -1.021110 10 1 0 -4.506737 -0.305016 -1.778910 11 8 0 -7.387080 -1.013918 1.371782 12 6 0 -6.666569 -0.171871 2.259672 13 6 0 -7.790241 -0.231381 0.283482 14 8 0 -6.333691 -0.692108 3.313873 15 8 0 -8.571947 -0.747265 -0.498913 16 6 0 -4.243543 0.924048 1.148759 17 1 0 -3.932927 0.844317 2.201469 18 6 0 -5.847390 1.183691 -1.046251 19 1 0 -6.537538 1.328223 -1.899364 20 6 0 -6.543376 1.157129 1.655749 21 1 0 -6.146449 2.019325 2.188098 22 6 0 -7.173885 1.138211 0.392451 23 1 0 -7.734032 1.993622 -0.011658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099915 0.000000 3 C 1.394250 2.169924 0.000000 4 H 2.166032 2.502230 1.101374 0.000000 5 C 2.885887 3.982669 2.492035 3.476436 0.000000 6 H 3.561864 4.605055 3.056421 3.904250 1.126153 7 H 3.758342 4.850623 3.342303 4.272348 1.133372 8 C 2.468706 3.443106 2.863781 3.957572 1.523288 9 H 3.402391 4.312993 3.863924 4.965155 2.173374 10 H 2.895128 3.725183 3.354433 4.366701 2.177875 11 O 4.500797 5.395861 4.518427 5.422809 3.145881 12 C 4.116627 5.016184 3.765865 4.493804 2.880844 13 C 3.812965 4.553846 4.246304 5.196687 3.320179 14 O 5.103566 6.029005 4.495900 5.086888 3.476602 15 O 4.629297 5.263277 5.272525 6.256147 4.215625 16 C 2.397231 3.396405 1.386433 2.162628 1.483342 17 H 3.383560 4.294570 2.172736 2.524002 2.221073 18 C 1.408087 2.185440 2.402563 3.403270 2.505994 19 H 2.156163 2.484188 3.393757 4.301381 3.507871 20 C 2.943108 3.706223 2.728811 3.396532 2.844282 21 H 3.027863 3.624636 2.521504 2.839821 3.397398 22 C 2.599652 3.245379 3.067140 3.908052 3.075830 23 H 2.740385 3.008396 3.495255 4.179892 4.027329 6 7 8 9 10 6 H 0.000000 7 H 1.827030 0.000000 8 C 2.154276 2.192502 0.000000 9 H 2.801654 2.305350 1.124953 0.000000 10 H 2.259698 2.993351 1.124350 1.794781 0.000000 11 O 4.109097 2.377180 3.270295 2.769136 4.327329 12 C 3.871705 2.209199 3.494275 3.441293 4.581784 13 C 4.361486 2.987539 2.841946 2.337422 3.878180 14 O 4.257503 2.620714 4.410822 4.356722 5.424393 15 O 5.150712 3.887009 3.432733 2.638848 4.284846 16 C 2.113858 2.134216 2.528634 3.367127 3.186081 17 H 2.643149 2.470397 3.520166 4.231277 4.182540 18 C 3.317942 3.190210 1.487515 2.152630 2.133164 19 H 4.261905 4.097700 2.216400 2.513882 2.608856 20 C 3.929128 2.746631 3.181279 3.459076 4.252370 21 H 4.370462 3.459842 3.906434 4.384176 4.881431 22 C 4.181499 3.143917 2.689088 2.794236 3.729798 23 H 5.094086 4.219212 3.433527 3.576537 4.338473 11 12 13 14 15 11 O 0.000000 12 C 1.420045 0.000000 13 C 1.399749 2.274095 0.000000 14 O 2.232691 1.221799 3.393681 0.000000 15 O 2.230361 3.401667 1.220386 4.421557 0.000000 16 C 3.699632 2.882051 3.829202 3.415904 4.923737 17 H 4.009064 2.916989 4.440121 3.059692 5.598724 18 C 3.612064 3.665750 2.746869 4.771351 3.383989 19 H 4.111902 4.423179 2.960819 5.594741 3.226102 20 C 2.346469 1.464971 2.316408 2.492593 3.519146 21 H 3.377292 2.253217 3.375691 2.941819 4.555995 22 C 2.374068 2.336707 1.505839 3.548337 2.510802 23 H 3.328599 3.314782 2.245196 4.498139 2.907229 16 17 18 19 20 16 C 0.000000 17 H 1.100472 0.000000 18 C 2.730898 3.785238 0.000000 19 H 3.836251 4.882110 1.106796 0.000000 20 C 2.366558 2.685165 2.790324 3.559233 0.000000 21 H 2.429178 2.506093 3.353913 4.163883 1.088269 22 C 3.033936 3.723269 1.957427 2.386097 1.412027 23 H 3.830675 4.546123 2.299084 2.331907 2.213059 21 22 23 21 H 0.000000 22 C 2.248630 0.000000 23 H 2.712933 1.099453 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 -2.297323 0.681308 -0.693078 2 1 0 -2.912392 1.185997 -1.452546 3 6 0 -2.383613 -0.699067 -0.516866 4 1 0 -3.067010 -1.292385 -1.144533 5 6 0 -0.875194 -0.603519 1.464492 6 1 0 -1.451412 -0.894154 2.387381 7 1 0 0.193839 -0.956472 1.595354 8 6 0 -0.921517 0.914245 1.343441 9 1 0 0.068291 1.344530 1.660699 10 1 0 -1.681355 1.329907 2.060404 11 8 0 2.015243 -0.104547 0.327405 12 6 0 1.341246 -1.198650 -0.276909 13 6 0 1.462865 1.070714 -0.195030 14 8 0 1.784350 -2.301767 0.005197 15 8 0 2.036979 2.111934 0.079916 16 6 0 -1.475419 -1.330305 0.319147 17 1 0 -1.265432 -2.406686 0.227776 18 6 0 -1.262747 1.369702 -0.030904 19 1 0 -1.155608 2.452172 -0.235296 20 6 0 0.273922 -0.680393 -1.136193 21 1 0 -0.306322 -1.307707 -1.810080 22 6 0 0.276274 0.729412 -1.057044 23 1 0 0.053865 1.379137 -1.915641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376242 0.8890330 0.6778026 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2084253426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999706 0.009611 -0.006111 -0.021417 Ang= 2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.424778726730E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9991 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 0.001469637 0.002016986 0.001782741 2 1 0.000184063 -0.000513346 -0.000062649 3 6 0.002606357 0.005078042 0.000453622 4 1 -0.000177486 -0.000104603 -0.000180027 5 6 0.005361583 -0.004557138 0.000875358 6 1 -0.000283537 -0.001948137 0.002057047 7 1 0.007194355 -0.001303883 -0.006605142 8 6 0.000029662 -0.007617268 0.001726573 9 1 0.000947618 -0.000642610 -0.000711120 10 1 0.000897682 0.001326903 0.000274788 11 8 -0.001564764 0.000935159 0.003077644 12 6 -0.007826592 -0.002268567 0.006364194 13 6 -0.004090845 0.001882725 -0.002024452 14 8 0.001680234 -0.000172565 -0.000210516 15 8 0.001144339 -0.000614972 -0.002130968 16 6 -0.019133555 0.000816390 0.000432972 17 1 0.005190976 -0.001289735 -0.001702764 18 6 -0.004347301 0.005111418 -0.000900766 19 1 0.000653136 -0.002919474 -0.000922689 20 6 0.023556923 0.002609627 -0.003151393 21 1 -0.007288311 0.001096429 0.003412723 22 6 -0.004660466 0.002841892 -0.002431547 23 1 -0.001543708 0.000236729 0.000576371 ------------------------------------------------------------------- Cartesian Forces: Max 0.023556923 RMS 0.004734887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009005419 RMS 0.002338985 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11912 -0.00098 0.00304 0.00918 0.00940 Eigenvalues --- 0.01036 0.01378 0.01538 0.01693 0.01951 Eigenvalues --- 0.02119 0.02357 0.02747 0.02927 0.03067 Eigenvalues --- 0.03604 0.03786 0.03972 0.04137 0.04359 Eigenvalues --- 0.05015 0.05329 0.05818 0.06049 0.06814 Eigenvalues --- 0.06994 0.07628 0.08221 0.08652 0.09936 Eigenvalues --- 0.10288 0.10887 0.11081 0.13557 0.14486 Eigenvalues --- 0.15788 0.15938 0.19765 0.22899 0.24985 Eigenvalues --- 0.29395 0.31137 0.31757 0.33782 0.35498 Eigenvalues --- 0.36470 0.37800 0.40104 0.40353 0.40477 Eigenvalues --- 0.41220 0.41636 0.42992 0.45356 0.47452 Eigenvalues --- 0.47799 0.48930 0.60485 0.66634 0.77168 Eigenvalues --- 0.98523 0.99823 1.10686 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D8 1 -0.69460 -0.32959 -0.20679 0.17083 -0.14155 D80 D56 D59 R24 D35 1 -0.14017 0.13479 0.13305 0.11743 0.10577 RFO step: Lambda0=2.078234313D-04 Lambda=-8.58313689D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.03503763 RMS(Int)= 0.00231035 Iteration 2 RMS(Cart)= 0.00359615 RMS(Int)= 0.00062046 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00062046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07854 -0.00046 0.00000 -0.00024 -0.00024 2.07830 R2 2.63475 -0.00276 0.00000 -0.00964 -0.00916 2.62559 R3 2.66090 0.00167 0.00000 -0.01213 -0.01154 2.64936 R4 2.08129 -0.00023 0.00000 -0.00082 -0.00082 2.08047 R5 2.61998 0.00247 0.00000 0.00844 0.00831 2.62829 R6 2.12812 0.00010 0.00000 -0.00170 -0.00170 2.12642 R7 2.14176 -0.00661 0.00000 -0.00070 -0.00070 2.14106 R8 2.87860 0.00068 0.00000 0.00748 0.00780 2.88639 R9 2.80311 0.00588 0.00000 0.01352 0.01397 2.81708 R10 2.12585 -0.00013 0.00000 -0.00193 -0.00193 2.12392 R11 2.12471 0.00018 0.00000 0.00112 0.00112 2.12583 R12 2.81100 0.00901 0.00000 0.00698 0.00681 2.81780 R13 2.68350 0.00031 0.00000 -0.00924 -0.00958 2.67392 R14 2.64514 0.00268 0.00000 0.01147 0.01095 2.65609 R15 2.30887 0.00035 0.00000 0.00034 0.00034 2.30921 R16 2.76839 0.00426 0.00000 0.00780 0.00812 2.77651 R17 2.30620 0.00089 0.00000 0.00029 0.00029 2.30648 R18 2.84562 0.00032 0.00000 -0.01521 -0.01521 2.83041 R19 2.07959 -0.00007 0.00000 -0.00062 -0.00062 2.07897 R20 4.47215 0.00024 0.00000 -0.22792 -0.22833 4.24382 R21 2.09154 -0.00008 0.00000 -0.00520 -0.00520 2.08634 R22 3.69900 0.00201 0.00000 0.11920 0.11917 3.81817 R23 2.05653 -0.00012 0.00000 0.00205 0.00205 2.05858 R24 2.66834 0.00766 0.00000 -0.00538 -0.00571 2.66263 R25 2.07767 0.00076 0.00000 -0.00382 -0.00382 2.07385 A1 2.10242 0.00008 0.00000 -0.00178 -0.00218 2.10024 A2 2.10744 -0.00046 0.00000 0.00129 0.00088 2.10831 A3 2.06015 0.00047 0.00000 0.00185 0.00262 2.06278 A4 2.09407 0.00019 0.00000 0.00087 0.00082 2.09489 A5 2.07880 -0.00052 0.00000 -0.00062 -0.00057 2.07823 A6 2.09998 0.00047 0.00000 0.00098 0.00095 2.10093 A7 1.88350 -0.00310 0.00000 -0.00976 -0.00977 1.87373 A8 1.88253 0.00276 0.00000 0.00999 0.00961 1.89214 A9 1.87473 0.00077 0.00000 0.00602 0.00578 1.88051 A10 1.92639 -0.00105 0.00000 0.01723 0.01719 1.94358 A11 1.89467 0.00408 0.00000 -0.01113 -0.01110 1.88357 A12 1.99822 -0.00353 0.00000 -0.01259 -0.01203 1.98619 A13 1.90915 -0.00112 0.00000 0.00827 0.00855 1.91770 A14 1.91583 0.00041 0.00000 -0.01028 -0.01071 1.90512 A15 1.96652 0.00071 0.00000 0.00660 0.00673 1.97325 A16 1.84770 0.00023 0.00000 0.00214 0.00221 1.84991 A17 1.92334 0.00190 0.00000 0.00226 0.00197 1.92531 A18 1.89751 -0.00217 0.00000 -0.00950 -0.00940 1.88811 A19 1.87629 0.00199 0.00000 0.00341 0.00295 1.87925 A20 2.01002 0.00079 0.00000 0.00650 0.00626 2.01629 A21 1.89953 -0.00048 0.00000 0.00052 0.00100 1.90053 A22 2.37324 -0.00030 0.00000 -0.00700 -0.00724 2.36600 A23 2.03378 0.00064 0.00000 0.00082 0.00083 2.03461 A24 1.91168 -0.00007 0.00000 -0.00635 -0.00636 1.90532 A25 2.33650 -0.00060 0.00000 0.00524 0.00524 2.34174 A26 2.10317 0.00213 0.00000 -0.00472 -0.00594 2.09724 A27 2.11795 -0.00120 0.00000 -0.03571 -0.03554 2.08241 A28 1.55916 -0.00426 0.00000 0.01097 0.01094 1.57010 A29 2.05572 -0.00147 0.00000 0.03652 0.03695 2.09266 A30 1.61198 0.00883 0.00000 0.05814 0.05852 1.67050 A31 1.64737 0.00009 0.00000 -0.03746 -0.03866 1.60872 A32 2.04131 -0.00100 0.00000 -0.00009 -0.00119 2.04012 A33 2.05152 0.00115 0.00000 0.02103 0.02069 2.07221 A34 1.74289 -0.00424 0.00000 -0.03812 -0.03775 1.70514 A35 2.03518 -0.00121 0.00000 0.00867 0.00864 2.04382 A36 1.77606 0.00671 0.00000 -0.01706 -0.01733 1.75873 A37 1.71833 -0.00057 0.00000 0.00445 0.00439 1.72272 A38 1.65157 0.00414 0.00000 0.00552 0.00562 1.65719 A39 2.15046 -0.00049 0.00000 -0.00598 -0.00953 2.14093 A40 1.89559 -0.00128 0.00000 -0.00697 -0.00778 1.88782 A41 1.39832 0.00112 0.00000 0.08654 0.08727 1.48559 A42 1.81414 -0.00066 0.00000 0.02606 0.02559 1.83973 A43 2.22828 0.00114 0.00000 -0.00522 -0.01022 2.21806 A44 1.81865 0.00211 0.00000 -0.00020 0.00025 1.81890 A45 1.83350 0.00008 0.00000 0.01361 0.01372 1.84722 A46 2.06293 -0.00187 0.00000 0.00364 0.00283 2.06576 A47 1.93336 -0.00172 0.00000 -0.01298 -0.01354 1.91981 A48 1.62786 -0.00023 0.00000 -0.03399 -0.03381 1.59404 A49 2.14827 0.00168 0.00000 0.01743 0.01691 2.16518 D1 0.00616 0.00029 0.00000 -0.00244 -0.00240 0.00376 D2 2.99436 0.00132 0.00000 0.00673 0.00675 3.00111 D3 -2.96304 -0.00027 0.00000 -0.01138 -0.01129 -2.97433 D4 0.02516 0.00076 0.00000 -0.00221 -0.00215 0.02301 D5 2.64894 -0.00205 0.00000 -0.01434 -0.01431 2.63463 D6 0.09551 0.00018 0.00000 -0.06758 -0.06790 0.02761 D7 -1.73719 0.00297 0.00000 -0.05716 -0.05686 -1.79405 D8 -0.66557 -0.00143 0.00000 -0.00568 -0.00568 -0.67125 D9 3.06419 0.00080 0.00000 -0.05893 -0.05928 3.00492 D10 1.23149 0.00359 0.00000 -0.04850 -0.04823 1.18326 D11 0.50329 0.00330 0.00000 0.02822 0.02809 0.53138 D12 -2.76183 -0.00193 0.00000 -0.00708 -0.00646 -2.76829 D13 -1.10844 -0.00447 0.00000 -0.04566 -0.04594 -1.15439 D14 -2.79223 0.00431 0.00000 0.03741 0.03726 -2.75497 D15 0.22584 -0.00092 0.00000 0.00210 0.00271 0.22855 D16 1.87922 -0.00346 0.00000 -0.03647 -0.03678 1.84244 D17 1.81375 -0.00104 0.00000 0.01126 0.01118 1.82492 D18 -0.20646 -0.00091 0.00000 0.00977 0.00976 -0.19669 D19 -2.32380 0.00108 0.00000 0.02472 0.02478 -2.29902 D20 -0.24006 0.00165 0.00000 0.00750 0.00741 -0.23265 D21 -2.26027 0.00178 0.00000 0.00602 0.00600 -2.25427 D22 1.90557 0.00378 0.00000 0.02097 0.02102 1.92659 D23 -2.38392 -0.00033 0.00000 0.01802 0.01764 -2.36628 D24 1.87907 -0.00020 0.00000 0.01653 0.01622 1.89529 D25 -0.23828 0.00180 0.00000 0.03148 0.03124 -0.20704 D26 1.72292 -0.00170 0.00000 -0.03085 -0.03097 1.69195 D27 -1.29946 0.00334 0.00000 0.00813 0.00882 -1.29063 D28 -2.97872 -0.00134 0.00000 0.01594 0.01564 -2.96308 D29 -2.52787 -0.00282 0.00000 -0.04487 -0.04510 -2.57297 D30 0.73294 0.00222 0.00000 -0.00590 -0.00531 0.72763 D31 -0.94632 -0.00246 0.00000 0.00192 0.00150 -0.94482 D32 -0.36696 -0.00354 0.00000 -0.03987 -0.03963 -0.40659 D33 2.89385 0.00150 0.00000 -0.00089 0.00016 2.89401 D34 1.21459 -0.00318 0.00000 0.00692 0.00698 1.22156 D35 0.74934 0.00054 0.00000 -0.00848 -0.00886 0.74048 D36 -2.97489 -0.00086 0.00000 0.04849 0.04802 -2.92687 D37 -1.12838 0.00192 0.00000 0.04693 0.04611 -1.08228 D38 2.88702 0.00099 0.00000 0.00849 0.00851 2.89554 D39 -0.83720 -0.00042 0.00000 0.06546 0.06538 -0.77182 D40 1.00930 0.00236 0.00000 0.06390 0.06347 1.07277 D41 -1.37840 0.00108 0.00000 0.00689 0.00688 -1.37151 D42 1.18056 -0.00033 0.00000 0.06386 0.06376 1.24432 D43 3.02707 0.00245 0.00000 0.06230 0.06184 3.08891 D44 3.04881 0.00028 0.00000 0.00428 0.00446 3.05327 D45 -0.06764 -0.00015 0.00000 0.00359 0.00375 -0.06389 D46 -2.98007 -0.00061 0.00000 -0.01890 -0.01905 -2.99912 D47 0.11585 -0.00109 0.00000 -0.02403 -0.02408 0.09177 D48 -1.86625 0.00095 0.00000 -0.00923 -0.00884 -1.87508 D49 2.99955 -0.00309 0.00000 -0.11639 -0.11629 2.88326 D50 -0.00922 0.00157 0.00000 0.01947 0.01919 0.00996 D51 1.30810 0.00037 0.00000 -0.01047 -0.01010 1.29800 D52 -0.10929 -0.00368 0.00000 -0.11762 -0.11755 -0.22684 D53 -3.11806 0.00098 0.00000 0.01823 0.01792 -3.10014 D54 1.91376 0.00121 0.00000 0.02622 0.02587 1.93963 D55 -0.12033 0.00220 0.00000 0.03512 0.03517 -0.08517 D56 -2.59480 0.00152 0.00000 -0.01311 -0.01323 -2.60803 D57 -1.28454 0.00066 0.00000 0.01958 0.01933 -1.26521 D58 2.96455 0.00164 0.00000 0.02849 0.02863 2.99318 D59 0.49008 0.00096 0.00000 -0.01975 -0.01976 0.47032 D60 3.05512 0.00251 0.00000 0.01684 0.01675 3.07188 D61 -1.08241 0.00135 0.00000 0.00849 0.00800 -1.07442 D62 1.12678 0.00274 0.00000 0.01783 0.01839 1.14517 D63 0.95197 0.00045 0.00000 0.02049 0.01985 0.97182 D64 3.09762 -0.00071 0.00000 0.01214 0.01109 3.10871 D65 -0.97637 0.00069 0.00000 0.02148 0.02149 -0.95489 D66 -1.10932 0.00096 0.00000 -0.01934 -0.01920 -1.12852 D67 1.03632 -0.00020 0.00000 -0.02768 -0.02796 1.00837 D68 -3.03767 0.00119 0.00000 -0.01835 -0.01756 -3.05523 D69 -2.85799 -0.00215 0.00000 0.00598 0.00540 -2.85259 D70 -0.89470 -0.00171 0.00000 0.01597 0.01548 -0.87922 D71 1.32774 -0.00055 0.00000 0.01327 0.01305 1.34078 D72 -0.75643 -0.00251 0.00000 -0.01273 -0.01296 -0.76939 D73 1.20686 -0.00207 0.00000 -0.00274 -0.00288 1.20399 D74 -2.85389 -0.00091 0.00000 -0.00544 -0.00531 -2.85920 D75 1.33041 -0.00204 0.00000 -0.00702 -0.00740 1.32301 D76 -2.98948 -0.00160 0.00000 0.00297 0.00268 -2.98680 D77 -0.76705 -0.00044 0.00000 0.00027 0.00025 -0.76680 D78 0.07589 -0.00217 0.00000 -0.03155 -0.03158 0.04431 D79 -1.87791 -0.00389 0.00000 -0.03261 -0.03283 -1.91074 D80 2.50879 -0.00322 0.00000 0.01289 0.01339 2.52218 D81 1.81886 0.00174 0.00000 -0.01761 -0.01806 1.80080 D82 -0.13495 0.00002 0.00000 -0.01867 -0.01931 -0.15426 D83 -2.03143 0.00068 0.00000 0.02683 0.02691 -2.00452 D84 -2.92526 0.00293 0.00000 0.11218 0.11150 -2.81376 D85 1.40412 0.00121 0.00000 0.11112 0.11025 1.51437 D86 -0.49237 0.00187 0.00000 0.15662 0.15648 -0.33589 Item Value Threshold Converged? Maximum Force 0.009005 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.191524 0.001800 NO RMS Displacement 0.036180 0.001200 NO Predicted change in Energy=-4.068972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.077622 2.283686 -0.647794 2 1 0 -5.204143 3.276303 -1.104124 3 6 0 -4.321700 2.134049 0.508332 4 1 0 -3.848477 3.011929 0.974650 5 6 0 -4.489902 -0.354961 0.378702 6 1 0 -3.466730 -0.777917 0.177647 7 1 0 -5.039719 -1.097512 1.034451 8 6 0 -5.202258 -0.159285 -0.958180 9 1 0 -5.973274 -0.964355 -1.101759 10 1 0 -4.460446 -0.287982 -1.794028 11 8 0 -7.383699 -0.997027 1.417619 12 6 0 -6.633777 -0.163156 2.280428 13 6 0 -7.786677 -0.220456 0.317575 14 8 0 -6.291151 -0.671545 3.337492 15 8 0 -8.575391 -0.738270 -0.456706 16 6 0 -4.316053 0.904115 1.157675 17 1 0 -4.034277 0.857235 2.220085 18 6 0 -5.828192 1.187176 -1.094846 19 1 0 -6.531678 1.332058 -1.933313 20 6 0 -6.490476 1.159784 1.657501 21 1 0 -6.163889 2.038606 2.212207 22 6 0 -7.164122 1.137954 0.420158 23 1 0 -7.708746 1.993915 0.001741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099788 0.000000 3 C 1.389402 2.164131 0.000000 4 H 2.161819 2.495802 1.100938 0.000000 5 C 2.891638 3.986852 2.498053 3.478869 0.000000 6 H 3.556647 4.593282 3.052847 3.891513 1.125253 7 H 3.776756 4.871427 3.351916 4.279035 1.133000 8 C 2.465762 3.438687 2.861018 3.952867 1.527414 9 H 3.399713 4.309843 3.862667 4.963574 2.182549 10 H 2.882401 3.705831 3.344600 4.350804 2.173962 11 O 4.510765 5.419502 4.472838 5.363371 3.140965 12 C 4.121061 5.032786 3.709876 4.420874 2.872204 13 C 3.813351 4.573624 4.193584 5.137069 3.300084 14 O 5.107695 6.041113 4.444574 5.011752 3.478385 15 O 4.626351 5.282165 5.222586 6.201330 4.187607 16 C 2.396439 3.395838 1.390833 2.166796 1.490736 17 H 3.368689 4.274441 2.154754 2.495664 2.251156 18 C 1.401979 2.180361 2.395051 3.395852 2.518045 19 H 2.161581 2.495996 3.389517 4.298580 3.515722 20 C 2.928088 3.709566 2.640714 3.298013 2.816394 21 H 3.069145 3.667569 2.511166 2.800007 3.448643 22 C 2.608966 3.276811 3.013195 3.848733 3.063000 23 H 2.725560 3.023326 3.427587 4.109086 4.002534 6 7 8 9 10 6 H 0.000000 7 H 1.819491 0.000000 8 C 2.164455 2.208453 0.000000 9 H 2.820355 2.335091 1.123929 0.000000 10 H 2.261639 2.998531 1.124940 1.795930 0.000000 11 O 4.114387 2.377216 3.332404 2.887496 4.400321 12 C 3.850949 2.228565 3.540882 3.537990 4.619539 13 C 4.358013 2.971349 2.882796 2.419984 3.940462 14 O 4.239491 2.655471 4.461042 4.460239 5.461785 15 O 5.148048 3.854034 3.459006 2.690394 4.350168 16 C 2.123920 2.131991 2.528442 3.367878 3.186612 17 H 2.677197 2.497534 3.535373 4.255884 4.195980 18 C 3.325257 3.221086 1.491117 2.156428 2.129713 19 H 4.278090 4.115383 2.223139 2.505356 2.633236 20 C 3.884288 2.754682 3.200193 3.520366 4.257945 21 H 4.398511 3.533568 3.975778 4.476213 4.936056 22 C 4.171340 3.144480 2.726088 2.855530 3.774358 23 H 5.070374 4.212732 3.440959 3.602906 4.356982 11 12 13 14 15 11 O 0.000000 12 C 1.414978 0.000000 13 C 1.405543 2.277115 0.000000 14 O 2.232826 1.221980 3.399996 0.000000 15 O 2.236108 3.404780 1.220538 4.429238 0.000000 16 C 3.618337 2.787739 3.743749 3.336962 4.842067 17 H 3.911632 2.793249 4.342979 2.946056 5.507501 18 C 3.674619 3.723553 2.795000 4.828540 3.414918 19 H 4.168852 4.472327 3.008624 5.643905 3.262421 20 C 2.346747 1.469266 2.319611 2.493164 3.524110 21 H 3.366656 2.252378 3.365477 2.937240 4.544170 22 C 2.366704 2.331257 1.497790 3.542203 2.506150 23 H 3.325071 3.316765 2.238138 4.499054 2.902771 16 17 18 19 20 16 C 0.000000 17 H 1.100141 0.000000 18 C 2.727735 3.783618 0.000000 19 H 3.827053 4.869619 1.104043 0.000000 20 C 2.245731 2.537903 2.831039 3.595180 0.000000 21 H 2.411142 2.435353 3.431359 4.221353 1.089352 22 C 2.951289 3.621391 2.020487 2.444686 1.409004 23 H 3.746226 4.440137 2.321597 2.359657 2.218444 21 22 23 21 H 0.000000 22 C 2.241223 0.000000 23 H 2.697173 1.097432 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 -2.330065 0.570847 -0.700606 2 1 0 -2.988805 1.022220 -1.456818 3 6 0 -2.299050 -0.807680 -0.529905 4 1 0 -2.933156 -1.454698 -1.155479 5 6 0 -0.836597 -0.594617 1.484072 6 1 0 -1.413176 -0.933905 2.388856 7 1 0 0.247801 -0.878968 1.648123 8 6 0 -1.000489 0.917762 1.346798 9 1 0 -0.059283 1.435661 1.677143 10 1 0 -1.808460 1.266603 2.047500 11 8 0 2.023586 -0.029126 0.315641 12 6 0 1.383569 -1.157753 -0.248930 13 6 0 1.412632 1.118958 -0.217452 14 8 0 1.868960 -2.240058 0.044750 15 8 0 1.940122 2.188607 0.042007 16 6 0 -1.339803 -1.363271 0.310084 17 1 0 -1.067816 -2.422550 0.190665 18 6 0 -1.367416 1.342450 -0.034664 19 1 0 -1.299623 2.420229 -0.264246 20 6 0 0.277032 -0.700661 -1.100626 21 1 0 -0.215908 -1.350114 -1.823058 22 6 0 0.249461 0.707666 -1.066714 23 1 0 -0.018557 1.337927 -1.924207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2329433 0.8955375 0.6808675 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4103028974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 0.008228 0.000963 -0.022006 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.452785550934E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9990 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 0.003860228 0.007730145 0.001381373 2 1 -0.000324660 -0.000076430 -0.000092335 3 6 0.005705502 0.007365499 -0.003664798 4 1 -0.000144275 -0.000022486 0.000275892 5 6 0.004245695 0.000797814 0.003936613 6 1 -0.000452820 -0.001078395 0.000978658 7 1 0.005534455 -0.001147070 -0.007934305 8 6 0.000217790 -0.005638401 0.002872722 9 1 0.000130316 -0.000111362 0.000731892 10 1 0.000499563 0.000895663 0.000107900 11 8 -0.002692942 -0.000389258 0.000270053 12 6 -0.007317702 -0.003682902 0.008013621 13 6 -0.003582868 0.000004468 -0.000194003 14 8 0.001414906 -0.000018721 -0.000973667 15 8 0.002380363 -0.000948183 -0.000784314 16 6 -0.018945926 -0.000997427 0.000214878 17 1 0.006948326 -0.005590552 -0.001494032 18 6 -0.004911481 -0.004213363 0.002213056 19 1 0.000497512 -0.002611240 -0.000765279 20 6 0.020540872 0.003586047 0.001708400 21 1 -0.006309411 0.001236973 0.003365811 22 6 -0.005701508 0.004203524 -0.011215322 23 1 -0.001591933 0.000705658 0.001047186 ------------------------------------------------------------------- Cartesian Forces: Max 0.020540872 RMS 0.004932257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011287366 RMS 0.002268709 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11860 0.00033 0.00328 0.00920 0.00966 Eigenvalues --- 0.01061 0.01386 0.01552 0.01711 0.02027 Eigenvalues --- 0.02152 0.02381 0.02804 0.02966 0.03423 Eigenvalues --- 0.03630 0.03804 0.04081 0.04188 0.04520 Eigenvalues --- 0.05082 0.05421 0.05866 0.06038 0.06839 Eigenvalues --- 0.06992 0.07645 0.08226 0.08667 0.09987 Eigenvalues --- 0.10378 0.10921 0.11087 0.13514 0.14429 Eigenvalues --- 0.15740 0.15933 0.19808 0.22907 0.25011 Eigenvalues --- 0.29494 0.31200 0.31804 0.33759 0.35484 Eigenvalues --- 0.36512 0.37807 0.40105 0.40355 0.40475 Eigenvalues --- 0.41224 0.41641 0.42990 0.45393 0.47460 Eigenvalues --- 0.47829 0.48928 0.60473 0.66757 0.77107 Eigenvalues --- 0.98589 0.99825 1.10763 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D8 1 -0.67583 -0.36642 -0.20949 0.16747 -0.14358 D80 D56 D59 D84 R24 1 -0.13867 0.13142 0.12889 0.12178 0.11809 RFO step: Lambda0=4.794865948D-04 Lambda=-6.80743789D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.03392751 RMS(Int)= 0.00314655 Iteration 2 RMS(Cart)= 0.00188070 RMS(Int)= 0.00134265 Iteration 3 RMS(Cart)= 0.00001216 RMS(Int)= 0.00134258 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07830 0.00001 0.00000 -0.00037 -0.00037 2.07793 R2 2.62559 -0.00140 0.00000 0.00295 0.00307 2.62866 R3 2.64936 0.00780 0.00000 0.00890 0.00877 2.65812 R4 2.08047 0.00004 0.00000 -0.00020 -0.00020 2.08027 R5 2.62829 0.00722 0.00000 0.01530 0.01557 2.64386 R6 2.12642 -0.00018 0.00000 0.00144 0.00144 2.12786 R7 2.14106 -0.00653 0.00000 -0.00096 -0.00096 2.14010 R8 2.88639 -0.00262 0.00000 -0.00083 -0.00058 2.88582 R9 2.81708 0.00124 0.00000 -0.01335 -0.01351 2.80357 R10 2.12392 -0.00010 0.00000 0.00044 0.00044 2.12436 R11 2.12583 0.00015 0.00000 0.00201 0.00201 2.12784 R12 2.81780 0.00398 0.00000 -0.02723 -0.02670 2.79110 R13 2.67392 0.00159 0.00000 -0.00878 -0.00926 2.66466 R14 2.65609 0.00100 0.00000 0.00564 0.00466 2.66075 R15 2.30921 -0.00044 0.00000 -0.00148 -0.00148 2.30773 R16 2.77651 0.00656 0.00000 0.02063 0.02131 2.79782 R17 2.30648 -0.00064 0.00000 -0.00070 -0.00070 2.30579 R18 2.83041 0.00215 0.00000 -0.00956 -0.00972 2.82070 R19 2.07897 0.00058 0.00000 0.00140 0.00140 2.08036 R20 4.24382 0.00287 0.00000 -0.14544 -0.14558 4.09824 R21 2.08634 -0.00008 0.00000 -0.00512 -0.00512 2.08122 R22 3.81817 -0.00072 0.00000 0.14727 0.14712 3.96529 R23 2.05858 0.00082 0.00000 0.00646 0.00646 2.06504 R24 2.66263 0.01129 0.00000 0.00708 0.00752 2.67015 R25 2.07385 0.00094 0.00000 -0.00821 -0.00821 2.06563 A1 2.10024 0.00101 0.00000 0.00678 0.00646 2.10670 A2 2.10831 0.00015 0.00000 -0.00236 -0.00266 2.10565 A3 2.06278 -0.00105 0.00000 0.00095 0.00104 2.06382 A4 2.09489 0.00103 0.00000 0.00979 0.00960 2.10449 A5 2.07823 -0.00154 0.00000 -0.00639 -0.00564 2.07259 A6 2.10093 0.00058 0.00000 -0.00395 -0.00442 2.09651 A7 1.87373 -0.00193 0.00000 -0.00362 -0.00366 1.87007 A8 1.89214 0.00131 0.00000 -0.01565 -0.01498 1.87716 A9 1.88051 0.00014 0.00000 -0.00570 -0.00596 1.87455 A10 1.94358 -0.00298 0.00000 -0.00415 -0.00518 1.93840 A11 1.88357 0.00428 0.00000 0.01723 0.01741 1.90098 A12 1.98619 -0.00085 0.00000 0.01098 0.01112 1.99730 A13 1.91770 -0.00120 0.00000 0.00256 0.00225 1.91995 A14 1.90512 0.00011 0.00000 -0.01391 -0.01390 1.89122 A15 1.97325 0.00111 0.00000 0.00008 0.00061 1.97386 A16 1.84991 0.00060 0.00000 0.00510 0.00517 1.85508 A17 1.92531 0.00131 0.00000 -0.00393 -0.00435 1.92096 A18 1.88811 -0.00198 0.00000 0.01037 0.01048 1.89859 A19 1.87925 0.00193 0.00000 0.00071 -0.00011 1.87914 A20 2.01629 0.00047 0.00000 0.00717 0.00663 2.02292 A21 1.90053 -0.00015 0.00000 0.00067 0.00164 1.90217 A22 2.36600 -0.00029 0.00000 -0.00745 -0.00799 2.35802 A23 2.03461 -0.00135 0.00000 -0.01606 -0.01599 2.01862 A24 1.90532 0.00157 0.00000 0.00695 0.00666 1.91198 A25 2.34174 -0.00022 0.00000 0.01012 0.01018 2.35192 A26 2.09724 0.00121 0.00000 -0.01353 -0.01524 2.08199 A27 2.08241 0.00110 0.00000 0.06279 0.05885 2.14125 A28 1.57010 -0.00146 0.00000 0.05134 0.05125 1.62135 A29 2.09266 -0.00307 0.00000 -0.06573 -0.06660 2.02606 A30 1.67050 0.00550 0.00000 0.00943 0.01001 1.68052 A31 1.60872 0.00089 0.00000 0.04743 0.04634 1.65505 A32 2.04012 -0.00075 0.00000 0.01594 0.01430 2.05442 A33 2.07221 0.00044 0.00000 0.02266 0.02116 2.09337 A34 1.70514 -0.00115 0.00000 -0.02258 -0.02258 1.68256 A35 2.04382 -0.00063 0.00000 0.01303 0.01069 2.05451 A36 1.75873 0.00450 0.00000 -0.04021 -0.03940 1.71933 A37 1.72272 -0.00150 0.00000 -0.03530 -0.03509 1.68764 A38 1.65719 0.00421 0.00000 0.02530 0.02573 1.68292 A39 2.14093 -0.00055 0.00000 -0.02258 -0.03113 2.10980 A40 1.88782 -0.00204 0.00000 -0.00573 -0.00778 1.88004 A41 1.48559 0.00159 0.00000 0.12542 0.12736 1.61295 A42 1.83973 -0.00187 0.00000 0.01764 0.01762 1.85735 A43 2.21806 0.00149 0.00000 -0.02389 -0.03223 2.18582 A44 1.81890 0.00157 0.00000 -0.03188 -0.03164 1.78725 A45 1.84722 -0.00116 0.00000 0.00283 0.00272 1.84995 A46 2.06576 -0.00092 0.00000 0.03364 0.03151 2.09727 A47 1.91981 -0.00126 0.00000 -0.01424 -0.01497 1.90484 A48 1.59404 0.00009 0.00000 -0.04075 -0.03972 1.55433 A49 2.16518 0.00189 0.00000 0.02288 0.02089 2.18608 D1 0.00376 0.00023 0.00000 -0.00253 -0.00295 0.00081 D2 3.00111 0.00081 0.00000 -0.00719 -0.00686 2.99424 D3 -2.97433 -0.00047 0.00000 -0.03905 -0.04025 -3.01458 D4 0.02301 0.00012 0.00000 -0.04371 -0.04416 -0.02115 D5 2.63463 -0.00164 0.00000 -0.00031 -0.00023 2.63440 D6 0.02761 0.00037 0.00000 -0.10376 -0.10427 -0.07666 D7 -1.79405 0.00270 0.00000 -0.05509 -0.05479 -1.84884 D8 -0.67125 -0.00085 0.00000 0.03727 0.03793 -0.63332 D9 3.00492 0.00115 0.00000 -0.06617 -0.06611 2.93881 D10 1.18326 0.00349 0.00000 -0.01750 -0.01662 1.16663 D11 0.53138 0.00291 0.00000 0.03930 0.03947 0.57085 D12 -2.76829 -0.00290 0.00000 -0.08549 -0.09014 -2.85843 D13 -1.15439 -0.00268 0.00000 -0.00076 -0.00027 -1.15466 D14 -2.75497 0.00354 0.00000 0.03579 0.03676 -2.71821 D15 0.22855 -0.00228 0.00000 -0.08900 -0.09285 0.13570 D16 1.84244 -0.00206 0.00000 -0.00427 -0.00297 1.83947 D17 1.82492 -0.00083 0.00000 0.05200 0.05187 1.87679 D18 -0.19669 -0.00094 0.00000 0.05236 0.05231 -0.14438 D19 -2.29902 0.00077 0.00000 0.04886 0.04833 -2.25069 D20 -0.23265 0.00245 0.00000 0.06853 0.06831 -0.16434 D21 -2.25427 0.00234 0.00000 0.06889 0.06876 -2.18551 D22 1.92659 0.00405 0.00000 0.06539 0.06478 1.99137 D23 -2.36628 -0.00029 0.00000 0.04083 0.04084 -2.32544 D24 1.89529 -0.00039 0.00000 0.04119 0.04128 1.93657 D25 -0.20704 0.00132 0.00000 0.03769 0.03730 -0.16973 D26 1.69195 -0.00251 0.00000 -0.05710 -0.05602 1.63593 D27 -1.29063 0.00296 0.00000 0.05672 0.05410 -1.23654 D28 -2.96308 -0.00082 0.00000 0.00641 0.00700 -2.95608 D29 -2.57297 -0.00251 0.00000 -0.05546 -0.05451 -2.62748 D30 0.72763 0.00296 0.00000 0.05836 0.05561 0.78324 D31 -0.94482 -0.00082 0.00000 0.00805 0.00851 -0.93631 D32 -0.40659 -0.00372 0.00000 -0.04029 -0.03990 -0.44649 D33 2.89401 0.00174 0.00000 0.07353 0.07022 2.96423 D34 1.22156 -0.00203 0.00000 0.02322 0.02312 1.24469 D35 0.74048 0.00091 0.00000 -0.03584 -0.03565 0.70483 D36 -2.92687 -0.00073 0.00000 0.06887 0.06927 -2.85760 D37 -1.08228 -0.00007 0.00000 0.00835 0.00885 -1.07343 D38 2.89554 0.00114 0.00000 -0.03541 -0.03555 2.85998 D39 -0.77182 -0.00050 0.00000 0.06930 0.06937 -0.70245 D40 1.07277 0.00016 0.00000 0.00878 0.00895 1.08173 D41 -1.37151 0.00144 0.00000 -0.02556 -0.02577 -1.39728 D42 1.24432 -0.00020 0.00000 0.07915 0.07916 1.32348 D43 3.08891 0.00046 0.00000 0.01863 0.01874 3.10765 D44 3.05327 0.00071 0.00000 0.02371 0.02401 3.07728 D45 -0.06389 -0.00015 0.00000 0.01065 0.01080 -0.05309 D46 -2.99912 -0.00081 0.00000 -0.06331 -0.06350 -3.06262 D47 0.09177 -0.00095 0.00000 -0.04605 -0.04633 0.04544 D48 -1.87508 0.00223 0.00000 0.00436 0.00420 -1.87088 D49 2.88326 -0.00232 0.00000 -0.15964 -0.15878 2.72448 D50 0.00996 0.00139 0.00000 0.03156 0.03110 0.04107 D51 1.29800 0.00110 0.00000 -0.01282 -0.01298 1.28502 D52 -0.22684 -0.00344 0.00000 -0.17682 -0.17596 -0.40280 D53 -3.10014 0.00027 0.00000 0.01438 0.01392 -3.08622 D54 1.93963 0.00076 0.00000 0.03644 0.03625 1.97588 D55 -0.08517 0.00198 0.00000 0.06522 0.06533 -0.01984 D56 -2.60803 0.00148 0.00000 -0.01910 -0.01996 -2.62799 D57 -1.26521 0.00057 0.00000 0.05685 0.05692 -1.20828 D58 2.99318 0.00178 0.00000 0.08563 0.08600 3.07918 D59 0.47032 0.00128 0.00000 0.00131 0.00071 0.47103 D60 3.07188 0.00105 0.00000 -0.01288 -0.01407 3.05780 D61 -1.07442 0.00038 0.00000 -0.03068 -0.03129 -1.10570 D62 1.14517 0.00219 0.00000 -0.01853 -0.01836 1.12681 D63 0.97182 -0.00032 0.00000 -0.00574 -0.00655 0.96527 D64 3.10871 -0.00098 0.00000 -0.02354 -0.02376 3.08495 D65 -0.95489 0.00083 0.00000 -0.01138 -0.01083 -0.96572 D66 -1.12852 0.00210 0.00000 0.05315 0.05261 -1.07592 D67 1.00837 0.00144 0.00000 0.03535 0.03539 1.04376 D68 -3.05523 0.00325 0.00000 0.04751 0.04832 -3.00691 D69 -2.85259 -0.00155 0.00000 0.00478 0.00455 -2.84804 D70 -0.87922 -0.00264 0.00000 -0.01415 -0.01369 -0.89291 D71 1.34078 -0.00089 0.00000 -0.01251 -0.01271 1.32807 D72 -0.76939 -0.00150 0.00000 0.00435 0.00413 -0.76526 D73 1.20399 -0.00258 0.00000 -0.01457 -0.01411 1.18988 D74 -2.85920 -0.00083 0.00000 -0.01293 -0.01314 -2.87233 D75 1.32301 -0.00134 0.00000 -0.00422 -0.00418 1.31883 D76 -2.98680 -0.00243 0.00000 -0.02315 -0.02242 -3.00922 D77 -0.76680 -0.00068 0.00000 -0.02150 -0.02145 -0.78825 D78 0.04431 -0.00205 0.00000 -0.05729 -0.05692 -0.01261 D79 -1.91074 -0.00271 0.00000 -0.01540 -0.01530 -1.92604 D80 2.52218 -0.00289 0.00000 0.03745 0.03829 2.56048 D81 1.80080 0.00119 0.00000 -0.02445 -0.02428 1.77651 D82 -0.15426 0.00053 0.00000 0.01745 0.01734 -0.13692 D83 -2.00452 0.00035 0.00000 0.07029 0.07093 -1.93358 D84 -2.81376 0.00231 0.00000 0.14431 0.14293 -2.67083 D85 1.51437 0.00165 0.00000 0.18620 0.18455 1.69892 D86 -0.33589 0.00147 0.00000 0.23904 0.23815 -0.09774 Item Value Threshold Converged? Maximum Force 0.011287 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.186863 0.001800 NO RMS Displacement 0.034215 0.001200 NO Predicted change in Energy=-4.310303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.061969 2.295596 -0.676088 2 1 0 -5.162582 3.279950 -1.155700 3 6 0 -4.320495 2.146792 0.491402 4 1 0 -3.823458 3.013566 0.953448 5 6 0 -4.522523 -0.330519 0.384417 6 1 0 -3.490993 -0.735191 0.184167 7 1 0 -5.063080 -1.094770 1.021802 8 6 0 -5.216563 -0.150906 -0.963956 9 1 0 -6.008678 -0.937486 -1.096572 10 1 0 -4.459089 -0.324999 -1.778704 11 8 0 -7.383393 -1.000973 1.433872 12 6 0 -6.626078 -0.182135 2.296599 13 6 0 -7.761463 -0.219327 0.325460 14 8 0 -6.277181 -0.694608 3.348724 15 8 0 -8.500126 -0.764562 -0.478226 16 6 0 -4.364340 0.921252 1.164849 17 1 0 -4.028648 0.803029 2.206614 18 6 0 -5.802970 1.193307 -1.139181 19 1 0 -6.544800 1.327829 -1.942004 20 6 0 -6.460080 1.150521 1.673317 21 1 0 -6.262772 2.034820 2.284246 22 6 0 -7.170282 1.145424 0.451795 23 1 0 -7.680837 2.007735 0.015228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099593 0.000000 3 C 1.391028 2.169355 0.000000 4 H 2.169050 2.512513 1.100832 0.000000 5 C 2.883080 3.977075 2.487837 3.463437 0.000000 6 H 3.520465 4.550913 3.014680 3.841290 1.126016 7 H 3.791756 4.887698 3.367563 4.291825 1.132494 8 C 2.468226 3.436635 2.863638 3.953615 1.527109 9 H 3.394979 4.301877 3.858030 4.958688 2.184124 10 H 2.906329 3.725412 3.358920 4.360585 2.164057 11 O 4.550638 5.473955 4.491994 5.387065 3.120167 12 C 4.174022 5.103551 3.741437 4.457718 2.846648 13 C 3.822983 4.603581 4.179272 5.133600 3.241384 14 O 5.159183 6.109770 4.479561 5.050610 3.463886 15 O 4.607020 5.287367 5.185120 6.180224 4.093149 16 C 2.400949 3.403762 1.399071 2.171410 1.483586 17 H 3.406681 4.327366 2.198369 2.549314 2.202101 18 C 1.406619 2.182762 2.401180 3.407478 2.506580 19 H 2.176672 2.517852 3.397012 4.316370 3.500279 20 C 2.964054 3.771115 2.639565 3.307707 2.758419 21 H 3.205232 3.820210 2.645613 2.946052 3.497520 22 C 2.653300 3.342320 3.020859 3.865598 3.032091 23 H 2.723830 3.054704 3.396759 4.095281 3.946983 6 7 8 9 10 6 H 0.000000 7 H 1.817247 0.000000 8 C 2.153408 2.204012 0.000000 9 H 2.831953 2.325168 1.124162 0.000000 10 H 2.226731 2.966511 1.126006 1.800464 0.000000 11 O 4.096727 2.358485 3.341757 2.880454 4.396491 12 C 3.820601 2.213814 3.552313 3.530630 4.617829 13 C 4.303834 2.921055 2.853732 2.368582 3.917186 14 O 4.216504 2.654946 4.474341 4.460016 5.452760 15 O 5.052824 3.764625 3.375543 2.572851 4.267838 16 C 2.113829 2.138468 2.531327 3.357496 3.197909 17 H 2.597207 2.464847 3.517620 4.226222 4.164191 18 C 3.288707 3.233046 1.476986 2.141124 2.126091 19 H 4.254690 4.104707 2.215276 2.476657 2.666214 20 C 3.819549 2.723493 3.193001 3.497974 4.254124 21 H 4.445902 3.581530 4.052501 4.508780 5.032850 22 C 4.140713 3.127887 2.738949 2.843462 3.806289 23 H 5.010685 4.182269 3.419236 3.564623 4.363428 11 12 13 14 15 11 O 0.000000 12 C 1.410078 0.000000 13 C 1.408007 2.275054 0.000000 14 O 2.232538 1.221198 3.401340 0.000000 15 O 2.226903 3.398666 1.220170 4.426276 0.000000 16 C 3.589151 2.759308 3.680481 3.322541 4.758822 17 H 3.886626 2.779440 4.303238 2.933127 5.446082 18 C 3.732720 3.791297 2.824252 4.891870 3.397758 19 H 4.186059 4.500261 3.002557 5.670421 3.216216 20 C 2.353458 1.480544 2.320947 2.498989 3.529655 21 H 3.345887 2.246560 3.341271 2.929692 4.524769 22 C 2.370002 2.337065 1.492649 3.546201 2.506286 23 H 3.339662 3.333572 2.250011 4.514987 2.932637 16 17 18 19 20 16 C 0.000000 17 H 1.100882 0.000000 18 C 2.729876 3.807214 0.000000 19 H 3.817360 4.880313 1.101332 0.000000 20 C 2.168694 2.513368 2.888558 3.620657 0.000000 21 H 2.469236 2.552380 3.555195 4.294248 1.092771 22 C 2.903792 3.614759 2.098342 2.480881 1.412985 23 H 3.674401 4.426281 2.349964 2.362966 2.230318 21 22 23 21 H 0.000000 22 C 2.229905 0.000000 23 H 2.675833 1.093086 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 -2.390294 0.458251 -0.679024 2 1 0 -3.103681 0.867608 -1.408825 3 6 0 -2.273339 -0.915403 -0.493670 4 1 0 -2.893515 -1.613903 -1.076174 5 6 0 -0.772285 -0.591858 1.463748 6 1 0 -1.335767 -0.947813 2.371326 7 1 0 0.324583 -0.806568 1.646292 8 6 0 -1.022270 0.908294 1.325499 9 1 0 -0.095487 1.479964 1.604799 10 1 0 -1.813245 1.206081 2.069523 11 8 0 2.040034 0.068130 0.284462 12 6 0 1.454259 -1.105039 -0.234058 13 6 0 1.341983 1.167176 -0.251548 14 8 0 1.992787 -2.154664 0.081535 15 8 0 1.786183 2.266556 0.036312 16 6 0 -1.234951 -1.400161 0.308926 17 1 0 -0.917025 -2.454072 0.297363 18 6 0 -1.470224 1.298774 -0.026666 19 1 0 -1.411114 2.364530 -0.297962 20 6 0 0.294702 -0.732880 -1.076040 21 1 0 -0.062980 -1.399667 -1.864461 22 6 0 0.219380 0.677800 -1.104937 23 1 0 -0.125565 1.273944 -1.953738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2398346 0.8967677 0.6796219 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.5883497636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 0.008311 -0.004109 -0.024685 Ang= 3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474107860106E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9990 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 0.003080731 0.000307316 0.000990211 2 1 -0.000766930 -0.000106484 0.000823460 3 6 0.001695362 0.004367240 -0.001003414 4 1 -0.000715628 -0.000047877 -0.000314079 5 6 0.005012229 -0.007698831 -0.002925160 6 1 0.000141477 -0.001717395 0.001598593 7 1 0.005738123 -0.000545919 -0.007252489 8 6 0.003703951 -0.011630742 0.003054029 9 1 0.001081419 -0.001324803 -0.000217461 10 1 -0.000572604 0.000975630 -0.000880678 11 8 -0.001620707 0.000589155 0.000523194 12 6 -0.004619528 -0.000788732 0.005305999 13 6 -0.005083972 0.001040881 0.000158078 14 8 0.000943998 0.000033002 -0.000052172 15 8 -0.000136530 -0.000501430 -0.002550829 16 6 -0.017987913 0.002443233 0.001319482 17 1 0.004806857 0.001981674 -0.001043480 18 6 -0.005975743 0.009020743 0.008471511 19 1 0.001465663 -0.001064397 -0.002350956 20 6 0.012182091 0.004924005 0.003774004 21 1 -0.000427635 -0.000356974 0.000520852 22 6 0.000735681 -0.000583502 -0.009404922 23 1 -0.002680392 0.000684210 0.001456226 ------------------------------------------------------------------- Cartesian Forces: Max 0.017987913 RMS 0.004365018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012553736 RMS 0.002614605 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11742 0.00199 0.00411 0.00924 0.00966 Eigenvalues --- 0.01056 0.01391 0.01558 0.01712 0.02031 Eigenvalues --- 0.02144 0.02426 0.02812 0.02984 0.03489 Eigenvalues --- 0.03648 0.03824 0.04121 0.04203 0.04817 Eigenvalues --- 0.05139 0.05490 0.05945 0.06017 0.06892 Eigenvalues --- 0.06985 0.07649 0.08223 0.08681 0.10040 Eigenvalues --- 0.10491 0.11027 0.11073 0.13548 0.14451 Eigenvalues --- 0.15731 0.15971 0.20052 0.22908 0.25061 Eigenvalues --- 0.29576 0.31279 0.31847 0.33831 0.35531 Eigenvalues --- 0.36646 0.37831 0.40105 0.40362 0.40474 Eigenvalues --- 0.41225 0.41738 0.42989 0.45421 0.47488 Eigenvalues --- 0.47920 0.48929 0.60606 0.66769 0.77344 Eigenvalues --- 0.98850 0.99839 1.11718 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D84 1 -0.65753 -0.38922 -0.20923 0.16820 0.14100 D8 D80 D59 D56 D52 1 -0.13918 -0.13373 0.12983 0.12920 -0.12711 RFO step: Lambda0=6.758578145D-04 Lambda=-3.74115385D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.03435102 RMS(Int)= 0.00089510 Iteration 2 RMS(Cart)= 0.00089856 RMS(Int)= 0.00047250 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00047250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 -0.00038 0.00000 0.00059 0.00059 2.07852 R2 2.62866 -0.00553 0.00000 -0.00270 -0.00239 2.62627 R3 2.65812 -0.00018 0.00000 -0.02076 -0.02059 2.63753 R4 2.08027 -0.00049 0.00000 -0.00128 -0.00128 2.07899 R5 2.64386 0.00133 0.00000 0.00219 0.00231 2.64617 R6 2.12786 0.00046 0.00000 0.00009 0.00009 2.12795 R7 2.14010 -0.00645 0.00000 0.00091 0.00091 2.14101 R8 2.88582 -0.00222 0.00000 -0.00640 -0.00653 2.87928 R9 2.80357 0.01075 0.00000 0.02878 0.02865 2.83223 R10 2.12436 0.00019 0.00000 -0.00092 -0.00092 2.12344 R11 2.12784 0.00010 0.00000 0.00007 0.00007 2.12791 R12 2.79110 0.01255 0.00000 0.02419 0.02419 2.81529 R13 2.66466 0.00218 0.00000 -0.00571 -0.00593 2.65873 R14 2.66075 0.00145 0.00000 0.00989 0.00937 2.67012 R15 2.30773 0.00021 0.00000 -0.00107 -0.00107 2.30666 R16 2.79782 0.00291 0.00000 0.00615 0.00652 2.80434 R17 2.30579 0.00199 0.00000 0.00134 0.00134 2.30713 R18 2.82070 0.00080 0.00000 -0.02343 -0.02354 2.79716 R19 2.08036 0.00027 0.00000 0.00108 0.00108 2.08144 R20 4.09824 0.00019 0.00000 -0.17354 -0.17347 3.92476 R21 2.08122 0.00060 0.00000 -0.00427 -0.00427 2.07694 R22 3.96529 -0.00061 0.00000 0.19228 0.19211 4.15740 R23 2.06504 -0.00007 0.00000 -0.00068 -0.00068 2.06436 R24 2.67015 0.00830 0.00000 -0.01675 -0.01644 2.65371 R25 2.06563 0.00121 0.00000 -0.00371 -0.00371 2.06192 A1 2.10670 -0.00033 0.00000 -0.00112 -0.00125 2.10544 A2 2.10565 -0.00050 0.00000 -0.00686 -0.00703 2.09863 A3 2.06382 0.00082 0.00000 0.00782 0.00811 2.07193 A4 2.10449 -0.00024 0.00000 0.00001 -0.00013 2.10436 A5 2.07259 -0.00032 0.00000 -0.00323 -0.00298 2.06961 A6 2.09651 0.00063 0.00000 0.00310 0.00300 2.09952 A7 1.87007 -0.00252 0.00000 -0.01533 -0.01523 1.85484 A8 1.87716 0.00283 0.00000 0.01506 0.01508 1.89224 A9 1.87455 0.00062 0.00000 -0.00887 -0.00904 1.86551 A10 1.93840 -0.00221 0.00000 -0.01907 -0.01915 1.91925 A11 1.90098 0.00481 0.00000 0.02105 0.02123 1.92221 A12 1.99730 -0.00350 0.00000 0.00565 0.00566 2.00296 A13 1.91995 -0.00095 0.00000 0.00056 0.00052 1.92048 A14 1.89122 0.00160 0.00000 0.01744 0.01730 1.90852 A15 1.97386 -0.00072 0.00000 -0.00746 -0.00727 1.96658 A16 1.85508 -0.00039 0.00000 -0.00060 -0.00061 1.85447 A17 1.92096 0.00267 0.00000 0.00712 0.00697 1.92792 A18 1.89859 -0.00223 0.00000 -0.01674 -0.01660 1.88199 A19 1.87914 0.00214 0.00000 0.00420 0.00378 1.88292 A20 2.02292 0.00068 0.00000 0.00687 0.00656 2.02948 A21 1.90217 -0.00035 0.00000 -0.00152 -0.00097 1.90121 A22 2.35802 -0.00033 0.00000 -0.00522 -0.00552 2.35250 A23 2.01862 0.00140 0.00000 0.00149 0.00153 2.02015 A24 1.91198 -0.00061 0.00000 -0.01358 -0.01378 1.89820 A25 2.35192 -0.00080 0.00000 0.01260 0.01266 2.36458 A26 2.08199 0.00149 0.00000 -0.00653 -0.00739 2.07460 A27 2.14125 -0.00218 0.00000 -0.03658 -0.03650 2.10476 A28 1.62135 -0.00493 0.00000 0.01522 0.01541 1.63677 A29 2.02606 -0.00042 0.00000 0.03029 0.02979 2.05585 A30 1.68052 0.00939 0.00000 0.03411 0.03428 1.71479 A31 1.65505 -0.00003 0.00000 -0.00334 -0.00388 1.65117 A32 2.05442 -0.00033 0.00000 0.02238 0.02101 2.07543 A33 2.09337 -0.00009 0.00000 0.00552 0.00395 2.09731 A34 1.68256 -0.00362 0.00000 -0.04422 -0.04386 1.63870 A35 2.05451 -0.00076 0.00000 0.00851 0.00721 2.06173 A36 1.71933 0.00790 0.00000 -0.02536 -0.02498 1.69435 A37 1.68764 -0.00135 0.00000 -0.01631 -0.01621 1.67143 A38 1.68292 0.00441 0.00000 0.04242 0.04229 1.72521 A39 2.10980 -0.00073 0.00000 -0.01437 -0.01555 2.09425 A40 1.88004 -0.00176 0.00000 -0.01162 -0.01282 1.86721 A41 1.61295 -0.00111 0.00000 -0.00174 -0.00118 1.61178 A42 1.85735 -0.00076 0.00000 0.04344 0.04327 1.90062 A43 2.18582 0.00142 0.00000 -0.01349 -0.01478 2.17105 A44 1.78725 0.00363 0.00000 0.01646 0.01670 1.80395 A45 1.84995 0.00058 0.00000 0.02289 0.02325 1.87319 A46 2.09727 -0.00217 0.00000 -0.00220 -0.00310 2.09417 A47 1.90484 -0.00243 0.00000 -0.03961 -0.03988 1.86496 A48 1.55433 0.00002 0.00000 -0.04456 -0.04405 1.51028 A49 2.18608 0.00091 0.00000 0.01980 0.01745 2.20353 D1 0.00081 0.00013 0.00000 -0.01901 -0.01892 -0.01811 D2 2.99424 0.00065 0.00000 -0.01968 -0.01950 2.97474 D3 -3.01458 0.00025 0.00000 -0.01705 -0.01691 -3.03149 D4 -0.02115 0.00077 0.00000 -0.01772 -0.01749 -0.03864 D5 2.63440 -0.00251 0.00000 0.03158 0.03197 2.66636 D6 -0.07666 0.00066 0.00000 -0.06231 -0.06228 -0.13895 D7 -1.84884 0.00448 0.00000 -0.01738 -0.01755 -1.86638 D8 -0.63332 -0.00261 0.00000 0.03006 0.03039 -0.60293 D9 2.93881 0.00055 0.00000 -0.06383 -0.06386 2.87494 D10 1.16663 0.00438 0.00000 -0.01890 -0.01913 1.14751 D11 0.57085 0.00370 0.00000 0.01428 0.01398 0.58483 D12 -2.85843 -0.00096 0.00000 -0.03392 -0.03327 -2.89170 D13 -1.15466 -0.00452 0.00000 -0.03297 -0.03332 -1.18797 D14 -2.71821 0.00414 0.00000 0.01334 0.01313 -2.70508 D15 0.13570 -0.00051 0.00000 -0.03485 -0.03412 0.10157 D16 1.83947 -0.00407 0.00000 -0.03390 -0.03417 1.80530 D17 1.87679 -0.00109 0.00000 0.04423 0.04419 1.92098 D18 -0.14438 -0.00101 0.00000 0.03479 0.03472 -0.10966 D19 -2.25069 0.00115 0.00000 0.04858 0.04843 -2.20226 D20 -0.16434 0.00148 0.00000 0.06427 0.06424 -0.10010 D21 -2.18551 0.00156 0.00000 0.05482 0.05477 -2.13074 D22 1.99137 0.00372 0.00000 0.06861 0.06847 2.05984 D23 -2.32544 -0.00049 0.00000 0.04706 0.04697 -2.27847 D24 1.93657 -0.00042 0.00000 0.03762 0.03750 1.97407 D25 -0.16973 0.00175 0.00000 0.05140 0.05120 -0.11853 D26 1.63593 -0.00166 0.00000 -0.01440 -0.01476 1.62117 D27 -1.23654 0.00301 0.00000 0.04109 0.04168 -1.19485 D28 -2.95608 -0.00168 0.00000 0.02182 0.02150 -2.93458 D29 -2.62748 -0.00183 0.00000 -0.02631 -0.02674 -2.65422 D30 0.78324 0.00284 0.00000 0.02917 0.02970 0.81294 D31 -0.93631 -0.00185 0.00000 0.00990 0.00952 -0.92679 D32 -0.44649 -0.00351 0.00000 -0.03065 -0.03091 -0.47740 D33 2.96423 0.00116 0.00000 0.02484 0.02553 2.98976 D34 1.24469 -0.00353 0.00000 0.00557 0.00534 1.25003 D35 0.70483 0.00123 0.00000 -0.04994 -0.05020 0.65463 D36 -2.85760 -0.00170 0.00000 0.04098 0.04122 -2.81638 D37 -1.07343 0.00103 0.00000 0.00987 0.01003 -1.06340 D38 2.85998 0.00148 0.00000 -0.04921 -0.04954 2.81044 D39 -0.70245 -0.00145 0.00000 0.04171 0.04188 -0.66057 D40 1.08173 0.00128 0.00000 0.01059 0.01069 1.09241 D41 -1.39728 0.00123 0.00000 -0.05555 -0.05594 -1.45322 D42 1.32348 -0.00170 0.00000 0.03537 0.03548 1.35895 D43 3.10765 0.00103 0.00000 0.00425 0.00429 3.11194 D44 3.07728 0.00016 0.00000 0.01327 0.01332 3.09060 D45 -0.05309 -0.00001 0.00000 0.00408 0.00409 -0.04899 D46 -3.06262 -0.00035 0.00000 -0.04104 -0.04052 -3.10314 D47 0.04544 -0.00060 0.00000 -0.02780 -0.02749 0.01795 D48 -1.87088 0.00010 0.00000 -0.03821 -0.03825 -1.90913 D49 2.72448 -0.00117 0.00000 -0.05962 -0.05937 2.66511 D50 0.04107 0.00055 0.00000 0.02188 0.02151 0.06258 D51 1.28502 -0.00012 0.00000 -0.05005 -0.05003 1.23499 D52 -0.40280 -0.00139 0.00000 -0.07147 -0.07115 -0.47395 D53 -3.08622 0.00032 0.00000 0.01003 0.00973 -3.07648 D54 1.97588 0.00004 0.00000 0.01284 0.01294 1.98882 D55 -0.01984 0.00101 0.00000 0.04128 0.04129 0.02145 D56 -2.62799 0.00166 0.00000 -0.03084 -0.03026 -2.65826 D57 -1.20828 -0.00021 0.00000 0.02916 0.02917 -1.17912 D58 3.07918 0.00076 0.00000 0.05760 0.05752 3.13670 D59 0.47103 0.00141 0.00000 -0.01452 -0.01404 0.45699 D60 3.05780 0.00206 0.00000 0.01150 0.01222 3.07002 D61 -1.10570 0.00167 0.00000 0.00169 0.00167 -1.10403 D62 1.12681 0.00254 0.00000 -0.00130 -0.00201 1.12480 D63 0.96527 0.00018 0.00000 0.01159 0.01214 0.97741 D64 3.08495 -0.00022 0.00000 0.00178 0.00159 3.08654 D65 -0.96572 0.00065 0.00000 -0.00121 -0.00209 -0.96781 D66 -1.07592 -0.00081 0.00000 -0.02381 -0.02307 -1.09899 D67 1.04376 -0.00120 0.00000 -0.03362 -0.03362 1.01014 D68 -3.00691 -0.00033 0.00000 -0.03661 -0.03730 -3.04421 D69 -2.84804 -0.00311 0.00000 -0.03349 -0.03380 -2.88185 D70 -0.89291 -0.00169 0.00000 -0.01509 -0.01558 -0.90849 D71 1.32807 -0.00128 0.00000 -0.02210 -0.02143 1.30664 D72 -0.76526 -0.00262 0.00000 -0.02614 -0.02592 -0.79118 D73 1.18988 -0.00120 0.00000 -0.00774 -0.00770 1.18218 D74 -2.87233 -0.00079 0.00000 -0.01474 -0.01354 -2.88588 D75 1.31883 -0.00200 0.00000 -0.02677 -0.02709 1.29173 D76 -3.00922 -0.00058 0.00000 -0.00837 -0.00887 -3.01810 D77 -0.78825 -0.00017 0.00000 -0.01537 -0.01472 -0.80296 D78 -0.01261 -0.00093 0.00000 -0.03715 -0.03724 -0.04986 D79 -1.92604 -0.00431 0.00000 -0.04976 -0.04942 -1.97546 D80 2.56048 -0.00285 0.00000 0.03112 0.03216 2.59263 D81 1.77651 0.00303 0.00000 0.02283 0.02253 1.79904 D82 -0.13692 -0.00035 0.00000 0.01022 0.01035 -0.12656 D83 -1.93358 0.00111 0.00000 0.09110 0.09193 -1.84165 D84 -2.67083 0.00165 0.00000 0.04910 0.04837 -2.62247 D85 1.69892 -0.00172 0.00000 0.03649 0.03619 1.73512 D86 -0.09774 -0.00027 0.00000 0.11737 0.11777 0.02002 Item Value Threshold Converged? Maximum Force 0.012554 0.000450 NO RMS Force 0.002615 0.000300 NO Maximum Displacement 0.110201 0.001800 NO RMS Displacement 0.034467 0.001200 NO Predicted change in Energy=-1.894714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.059529 2.293940 -0.687844 2 1 0 -5.169575 3.280763 -1.160988 3 6 0 -4.354481 2.153544 0.501539 4 1 0 -3.881774 3.025233 0.978031 5 6 0 -4.514927 -0.334353 0.367204 6 1 0 -3.464735 -0.705851 0.202570 7 1 0 -5.045306 -1.136673 0.966045 8 6 0 -5.185795 -0.169874 -0.990881 9 1 0 -5.982030 -0.951481 -1.124118 10 1 0 -4.428867 -0.349082 -1.805077 11 8 0 -7.439847 -0.979426 1.477092 12 6 0 -6.628338 -0.189452 2.311880 13 6 0 -7.806603 -0.195330 0.360331 14 8 0 -6.267235 -0.703686 3.358357 15 8 0 -8.552557 -0.732713 -0.442987 16 6 0 -4.409859 0.925519 1.172146 17 1 0 -4.068982 0.841023 2.216110 18 6 0 -5.755029 1.192536 -1.189074 19 1 0 -6.513424 1.328240 -1.972896 20 6 0 -6.416254 1.130619 1.667936 21 1 0 -6.220667 2.012647 2.282049 22 6 0 -7.177779 1.138547 0.488091 23 1 0 -7.648808 2.009652 0.029993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099906 0.000000 3 C 1.389761 2.167716 0.000000 4 H 2.167264 2.509807 1.100154 0.000000 5 C 2.884032 3.979069 2.496682 3.472868 0.000000 6 H 3.512115 4.545202 3.009513 3.833569 1.126063 7 H 3.808498 4.904432 3.393897 4.321506 1.132974 8 C 2.485589 3.454865 2.883864 3.973134 1.523651 9 H 3.402073 4.309678 3.864305 4.964308 2.181119 10 H 2.937943 3.760222 3.404283 4.408061 2.174034 11 O 4.589966 5.501164 4.504075 5.380171 3.194234 12 C 4.198421 5.121640 3.733282 4.433618 2.875633 13 C 3.852473 4.620773 4.177834 5.114476 3.294617 14 O 5.178422 6.124145 4.470324 5.026053 3.486257 15 O 4.628372 5.297932 5.181356 6.160980 4.137337 16 C 2.398793 3.401155 1.400295 2.173788 1.498749 17 H 3.394864 4.309110 2.178067 2.517670 2.235806 18 C 1.395723 2.168925 2.396506 3.400618 2.508235 19 H 2.167428 2.505488 3.385999 4.302713 3.497752 20 C 2.956978 3.765652 2.580265 3.238692 2.730035 21 H 3.201192 3.816728 2.583161 2.862904 3.476290 22 C 2.684165 3.367704 3.000236 3.829266 3.045460 23 H 2.701939 3.029975 3.331013 4.015062 3.928012 6 7 8 9 10 6 H 0.000000 7 H 1.807403 0.000000 8 C 2.161862 2.187235 0.000000 9 H 2.856083 2.297940 1.123678 0.000000 10 H 2.255545 2.946084 1.126042 1.799695 0.000000 11 O 4.183392 2.453512 3.439043 2.981997 4.498440 12 C 3.837217 2.283526 3.604101 3.578336 4.670384 13 C 4.374624 2.979560 2.948738 2.470712 4.015187 14 O 4.220545 2.720982 4.513351 4.498369 5.492393 15 O 5.128684 3.801232 3.457175 2.668222 4.359734 16 C 2.120072 2.167696 2.545712 3.356736 3.238645 17 H 2.610033 2.535182 3.543158 4.246168 4.209015 18 C 3.284203 3.251685 1.489788 2.156978 2.124794 19 H 4.262004 4.107133 2.229640 2.489965 2.680848 20 C 3.772450 2.740942 3.205404 3.509880 4.266267 21 H 4.394272 3.609925 4.067730 4.521612 5.049050 22 C 4.155722 3.154760 2.804875 2.897801 3.876619 23 H 4.991012 4.189723 3.443682 3.588653 4.393077 11 12 13 14 15 11 O 0.000000 12 C 1.406939 0.000000 13 C 1.412966 2.279668 0.000000 14 O 2.233877 1.220632 3.408260 0.000000 15 O 2.232867 3.403975 1.220880 4.435510 0.000000 16 C 3.592024 2.731996 3.667862 3.299041 4.745560 17 H 3.901654 2.760679 4.299738 2.919446 5.445170 18 C 3.829422 3.863837 2.921606 4.953497 3.476981 19 H 4.252764 4.547076 3.072055 5.710655 3.278142 20 C 2.352967 1.483992 2.324014 2.498880 3.534373 21 H 3.329693 2.239716 3.329167 2.922168 4.516695 22 C 2.352150 2.321998 1.480192 3.530061 2.501707 23 H 3.327514 3.329329 2.235166 4.510981 2.925926 16 17 18 19 20 16 C 0.000000 17 H 1.101452 0.000000 18 C 2.730593 3.815965 0.000000 19 H 3.805057 4.874469 1.099070 0.000000 20 C 2.076895 2.427765 2.933182 3.647486 0.000000 21 H 2.385950 2.450877 3.596956 4.319569 1.092412 22 C 2.859142 3.569200 2.200004 2.556132 1.404285 23 H 3.601479 4.354302 2.395872 2.401038 2.230414 21 22 23 21 H 0.000000 22 C 2.213233 0.000000 23 H 2.666712 1.091122 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 -2.401073 0.428197 -0.700027 2 1 0 -3.102693 0.826888 -1.447402 3 6 0 -2.232117 -0.942838 -0.547868 4 1 0 -2.810596 -1.649405 -1.161433 5 6 0 -0.801218 -0.598401 1.468891 6 1 0 -1.385660 -1.009091 2.339396 7 1 0 0.292339 -0.765395 1.713586 8 6 0 -1.087521 0.894001 1.358069 9 1 0 -0.175428 1.483438 1.646687 10 1 0 -1.890945 1.175513 2.095111 11 8 0 2.074218 0.097510 0.264441 12 6 0 1.482821 -1.088418 -0.208105 13 6 0 1.351766 1.186563 -0.272679 14 8 0 2.025102 -2.131227 0.121174 15 8 0 1.772989 2.295834 0.014788 16 6 0 -1.189342 -1.403092 0.265529 17 1 0 -0.873995 -2.457822 0.229503 18 6 0 -1.555243 1.289827 0.000120 19 1 0 -1.491305 2.350351 -0.281229 20 6 0 0.295175 -0.740944 -1.027245 21 1 0 -0.035153 -1.412934 -1.822655 22 6 0 0.242922 0.660475 -1.100123 23 1 0 -0.142054 1.249300 -1.934164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2358633 0.8837113 0.6724693 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4379723294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.001204 0.004627 -0.007462 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.478574642615E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9990 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 0.002614247 0.002750306 -0.001916976 2 1 -0.000553139 0.000523748 0.000951855 3 6 0.005040976 0.003321511 -0.001494465 4 1 -0.000655575 0.000206999 0.000130761 5 6 0.007084880 -0.002798541 0.004106285 6 1 -0.000073865 -0.000697565 0.000294964 7 1 0.004264807 0.003087493 -0.004042083 8 6 -0.001077470 0.002452727 0.001395489 9 1 -0.000299829 0.000283114 0.000329964 10 1 0.000009139 0.000443672 0.000232821 11 8 -0.002143440 -0.002028709 -0.000025560 12 6 -0.002073372 -0.005120367 0.004213681 13 6 -0.003062181 -0.003964581 0.000561461 14 8 0.000413116 -0.000249599 0.000415420 15 8 0.001097939 0.000240656 -0.000263390 16 6 -0.015127913 -0.005261178 -0.004124336 17 1 0.005648071 -0.002485582 -0.001650253 18 6 -0.006009727 -0.004465485 0.009466108 19 1 0.001331003 -0.001860448 -0.003088948 20 6 0.006986195 0.006619678 0.010323264 21 1 -0.000902333 0.001863481 0.002620256 22 6 -0.001229894 0.005621522 -0.019097908 23 1 -0.001281637 0.001517147 0.000661589 ------------------------------------------------------------------- Cartesian Forces: Max 0.019097908 RMS 0.004438632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012922261 RMS 0.002007527 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11509 -0.00048 0.00381 0.00927 0.00968 Eigenvalues --- 0.01094 0.01460 0.01603 0.01746 0.02044 Eigenvalues --- 0.02150 0.02513 0.02799 0.03019 0.03517 Eigenvalues --- 0.03654 0.03863 0.04130 0.04195 0.05115 Eigenvalues --- 0.05228 0.05630 0.05960 0.06157 0.06923 Eigenvalues --- 0.06981 0.07597 0.08224 0.08692 0.10100 Eigenvalues --- 0.10547 0.11026 0.11069 0.13504 0.14444 Eigenvalues --- 0.15756 0.15977 0.20024 0.22911 0.25068 Eigenvalues --- 0.29580 0.31328 0.31941 0.33856 0.35518 Eigenvalues --- 0.36712 0.37836 0.40105 0.40366 0.40476 Eigenvalues --- 0.41221 0.41792 0.42977 0.45433 0.47494 Eigenvalues --- 0.48034 0.48935 0.60655 0.66773 0.77275 Eigenvalues --- 0.98887 0.99838 1.11958 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D84 1 -0.62932 -0.42481 -0.21096 0.16454 0.14969 D52 D8 D80 D49 D59 1 -0.13845 -0.13664 -0.13222 -0.13203 0.12691 RFO step: Lambda0=2.496085178D-04 Lambda=-2.90889959D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.04457364 RMS(Int)= 0.00496435 Iteration 2 RMS(Cart)= 0.00309497 RMS(Int)= 0.00129159 Iteration 3 RMS(Cart)= 0.00002641 RMS(Int)= 0.00129134 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00129134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07852 0.00012 0.00000 -0.00007 -0.00007 2.07845 R2 2.62627 -0.00062 0.00000 -0.00785 -0.00706 2.61921 R3 2.63753 0.00283 0.00000 -0.00848 -0.00839 2.62915 R4 2.07899 -0.00006 0.00000 0.00065 0.00065 2.07964 R5 2.64617 0.00374 0.00000 0.01255 0.01325 2.65942 R6 2.12795 0.00012 0.00000 -0.00038 -0.00038 2.12757 R7 2.14101 -0.00632 0.00000 -0.01424 -0.01424 2.12677 R8 2.87928 -0.00032 0.00000 0.01704 0.01693 2.89621 R9 2.83223 -0.00241 0.00000 -0.01964 -0.01933 2.81290 R10 2.12344 -0.00002 0.00000 0.00311 0.00311 2.12655 R11 2.12791 -0.00023 0.00000 0.00157 0.00157 2.12948 R12 2.81529 -0.00129 0.00000 -0.02874 -0.02910 2.78619 R13 2.65873 0.00275 0.00000 -0.01149 -0.01239 2.64634 R14 2.67012 0.00193 0.00000 -0.00513 -0.00625 2.66386 R15 2.30666 0.00058 0.00000 0.00060 0.00060 2.30726 R16 2.80434 0.00738 0.00000 0.04698 0.04752 2.85186 R17 2.30713 -0.00060 0.00000 0.00089 0.00089 2.30802 R18 2.79716 0.00504 0.00000 -0.00144 -0.00125 2.79591 R19 2.08144 0.00037 0.00000 0.00540 0.00540 2.08684 R20 3.92476 0.00412 0.00000 -0.06646 -0.06691 3.85786 R21 2.07694 0.00105 0.00000 -0.00006 -0.00006 2.07688 R22 4.15740 -0.00397 0.00000 0.14902 0.14904 4.30644 R23 2.06436 0.00282 0.00000 0.00984 0.00984 2.07420 R24 2.65371 0.01292 0.00000 0.01174 0.01220 2.66591 R25 2.06192 0.00149 0.00000 -0.00458 -0.00458 2.05734 A1 2.10544 0.00016 0.00000 0.00345 0.00329 2.10873 A2 2.09863 0.00099 0.00000 0.00740 0.00741 2.10604 A3 2.07193 -0.00110 0.00000 -0.01148 -0.01145 2.06048 A4 2.10436 0.00012 0.00000 -0.00544 -0.00587 2.09849 A5 2.06961 -0.00048 0.00000 0.01353 0.01379 2.08340 A6 2.09952 0.00044 0.00000 -0.01189 -0.01219 2.08733 A7 1.85484 -0.00105 0.00000 0.00512 0.00483 1.85967 A8 1.89224 0.00127 0.00000 -0.00038 -0.00113 1.89111 A9 1.86551 0.00097 0.00000 0.01909 0.01883 1.88434 A10 1.91925 -0.00017 0.00000 0.05381 0.05355 1.97280 A11 1.92221 0.00130 0.00000 -0.04023 -0.03930 1.88291 A12 2.00296 -0.00223 0.00000 -0.03504 -0.03486 1.96810 A13 1.92048 -0.00057 0.00000 0.00707 0.00854 1.92902 A14 1.90852 -0.00094 0.00000 -0.03322 -0.03450 1.87402 A15 1.96658 0.00256 0.00000 0.04106 0.04055 2.00713 A16 1.85447 0.00066 0.00000 -0.00096 -0.00103 1.85344 A17 1.92792 -0.00048 0.00000 -0.02899 -0.02938 1.89855 A18 1.88199 -0.00136 0.00000 0.01235 0.01317 1.89516 A19 1.88292 0.00174 0.00000 -0.00473 -0.00567 1.87725 A20 2.02948 0.00003 0.00000 0.00642 0.00594 2.03542 A21 1.90121 0.00017 0.00000 0.01272 0.01362 1.91483 A22 2.35250 -0.00020 0.00000 -0.01912 -0.01959 2.33291 A23 2.02015 -0.00055 0.00000 -0.00105 -0.00136 2.01879 A24 1.89820 0.00187 0.00000 0.00993 0.01030 1.90850 A25 2.36458 -0.00132 0.00000 -0.00837 -0.00869 2.35589 A26 2.07460 0.00082 0.00000 -0.00620 -0.00908 2.06552 A27 2.10476 0.00024 0.00000 -0.02326 -0.02620 2.07856 A28 1.63677 -0.00176 0.00000 0.03704 0.03734 1.67411 A29 2.05585 -0.00236 0.00000 -0.01232 -0.01578 2.04007 A30 1.71479 0.00503 0.00000 0.03978 0.04012 1.75491 A31 1.65117 0.00078 0.00000 0.04974 0.05026 1.70143 A32 2.07543 -0.00112 0.00000 0.01033 0.00799 2.08341 A33 2.09731 0.00066 0.00000 0.04214 0.04138 2.13869 A34 1.63870 -0.00003 0.00000 -0.02523 -0.02498 1.61372 A35 2.06173 -0.00027 0.00000 -0.02196 -0.02366 2.03806 A36 1.69435 0.00353 0.00000 -0.04511 -0.04461 1.64974 A37 1.67143 -0.00124 0.00000 -0.02089 -0.02165 1.64978 A38 1.72521 0.00255 0.00000 0.02697 0.02701 1.75222 A39 2.09425 -0.00029 0.00000 -0.03966 -0.04783 2.04643 A40 1.86721 -0.00151 0.00000 -0.02686 -0.02778 1.83943 A41 1.61178 0.00141 0.00000 0.13603 0.13833 1.75011 A42 1.90062 -0.00328 0.00000 -0.00881 -0.00881 1.89181 A43 2.17105 0.00144 0.00000 -0.02812 -0.03452 2.13653 A44 1.80395 0.00201 0.00000 -0.02952 -0.02864 1.77532 A45 1.87319 -0.00225 0.00000 0.00907 0.00881 1.88200 A46 2.09417 0.00031 0.00000 0.04653 0.04287 2.13705 A47 1.86496 -0.00040 0.00000 -0.00048 -0.00112 1.86385 A48 1.51028 -0.00024 0.00000 -0.07590 -0.07509 1.43519 A49 2.20353 0.00147 0.00000 0.00037 -0.00268 2.20085 D1 -0.01811 0.00031 0.00000 -0.01401 -0.01414 -0.03225 D2 2.97474 0.00092 0.00000 -0.04394 -0.04483 2.92991 D3 -3.03149 -0.00018 0.00000 -0.00897 -0.00823 -3.03972 D4 -0.03864 0.00043 0.00000 -0.03889 -0.03892 -0.07756 D5 2.66636 -0.00105 0.00000 0.06659 0.06696 2.73333 D6 -0.13895 0.00147 0.00000 -0.03098 -0.03294 -0.17189 D7 -1.86638 0.00282 0.00000 0.00177 0.00232 -1.86406 D8 -0.60293 -0.00063 0.00000 0.06128 0.06075 -0.54218 D9 2.87494 0.00189 0.00000 -0.03629 -0.03915 2.83579 D10 1.14751 0.00325 0.00000 -0.00354 -0.00389 1.14362 D11 0.58483 0.00232 0.00000 0.05551 0.05608 0.64091 D12 -2.89170 -0.00251 0.00000 -0.08797 -0.08633 -2.97804 D13 -1.18797 -0.00263 0.00000 -0.01070 -0.01018 -1.19816 D14 -2.70508 0.00289 0.00000 0.02623 0.02612 -2.67896 D15 0.10157 -0.00194 0.00000 -0.11725 -0.11629 -0.01472 D16 1.80530 -0.00205 0.00000 -0.03998 -0.04014 1.76516 D17 1.92098 -0.00034 0.00000 0.08689 0.08678 2.00776 D18 -0.10966 -0.00027 0.00000 0.10331 0.10306 -0.00660 D19 -2.20226 0.00044 0.00000 0.08396 0.08461 -2.11765 D20 -0.10010 0.00028 0.00000 0.05164 0.05097 -0.04913 D21 -2.13074 0.00036 0.00000 0.06805 0.06725 -2.06349 D22 2.05984 0.00107 0.00000 0.04870 0.04880 2.10864 D23 -2.27847 0.00038 0.00000 0.08846 0.08779 -2.19068 D24 1.97407 0.00046 0.00000 0.10487 0.10408 2.07814 D25 -0.11853 0.00117 0.00000 0.08552 0.08563 -0.03291 D26 1.62117 -0.00200 0.00000 -0.08246 -0.08220 1.53897 D27 -1.19485 0.00222 0.00000 0.05915 0.05914 -1.13572 D28 -2.93458 -0.00094 0.00000 -0.01763 -0.01737 -2.95196 D29 -2.65422 -0.00204 0.00000 -0.08636 -0.08653 -2.74075 D30 0.81294 0.00218 0.00000 0.05525 0.05481 0.86775 D31 -0.92679 -0.00098 0.00000 -0.02153 -0.02170 -0.94849 D32 -0.47740 -0.00292 0.00000 -0.07382 -0.07228 -0.54968 D33 2.98976 0.00130 0.00000 0.06779 0.06905 3.05881 D34 1.25003 -0.00185 0.00000 -0.00898 -0.00746 1.24257 D35 0.65463 0.00072 0.00000 -0.07534 -0.07635 0.57828 D36 -2.81638 -0.00156 0.00000 0.03247 0.03010 -2.78629 D37 -1.06340 -0.00105 0.00000 -0.02217 -0.02318 -1.08657 D38 2.81044 0.00148 0.00000 -0.05808 -0.05831 2.75213 D39 -0.66057 -0.00081 0.00000 0.04973 0.04814 -0.61243 D40 1.09241 -0.00030 0.00000 -0.00491 -0.00514 1.08728 D41 -1.45322 0.00123 0.00000 -0.06776 -0.06796 -1.52119 D42 1.35895 -0.00106 0.00000 0.04005 0.03849 1.39744 D43 3.11194 -0.00054 0.00000 -0.01459 -0.01479 3.09715 D44 3.09060 0.00090 0.00000 0.03502 0.03603 3.12663 D45 -0.04899 0.00055 0.00000 0.02638 0.02706 -0.02193 D46 -3.10314 -0.00054 0.00000 -0.06006 -0.06112 3.11892 D47 0.01795 -0.00061 0.00000 -0.03952 -0.04002 -0.02207 D48 -1.90913 0.00260 0.00000 0.00380 0.00372 -1.90541 D49 2.66511 -0.00054 0.00000 -0.16343 -0.16121 2.50391 D50 0.06258 -0.00040 0.00000 -0.00307 -0.00391 0.05867 D51 1.23499 0.00215 0.00000 -0.00717 -0.00742 1.22758 D52 -0.47395 -0.00098 0.00000 -0.17441 -0.17234 -0.64629 D53 -3.07648 -0.00085 0.00000 -0.01404 -0.01504 -3.09153 D54 1.98882 -0.00006 0.00000 0.02850 0.02832 2.01714 D55 0.02145 0.00038 0.00000 0.03844 0.03873 0.06019 D56 -2.65826 0.00093 0.00000 -0.06630 -0.06875 -2.72701 D57 -1.17912 -0.00011 0.00000 0.05510 0.05542 -1.12369 D58 3.13670 0.00033 0.00000 0.06504 0.06584 -3.08064 D59 0.45699 0.00088 0.00000 -0.03970 -0.04165 0.41534 D60 3.07002 -0.00004 0.00000 -0.05212 -0.05306 3.01697 D61 -1.10403 0.00031 0.00000 -0.06086 -0.06041 -1.16445 D62 1.12480 0.00151 0.00000 -0.03151 -0.03126 1.09354 D63 0.97741 -0.00133 0.00000 -0.05973 -0.06045 0.91696 D64 3.08654 -0.00098 0.00000 -0.06847 -0.06780 3.01874 D65 -0.96781 0.00023 0.00000 -0.03911 -0.03865 -1.00646 D66 -1.09899 0.00006 0.00000 -0.06441 -0.06514 -1.16413 D67 1.01014 0.00041 0.00000 -0.07315 -0.07249 0.93765 D68 -3.04421 0.00162 0.00000 -0.04380 -0.04334 -3.08755 D69 -2.88185 0.00005 0.00000 -0.02623 -0.02631 -2.90816 D70 -0.90849 -0.00176 0.00000 -0.02902 -0.02907 -0.93756 D71 1.30664 -0.00035 0.00000 -0.05402 -0.05473 1.25191 D72 -0.79118 -0.00057 0.00000 -0.02704 -0.02738 -0.81855 D73 1.18218 -0.00238 0.00000 -0.02983 -0.03013 1.15205 D74 -2.88588 -0.00097 0.00000 -0.05482 -0.05580 -2.94167 D75 1.29173 -0.00044 0.00000 -0.06208 -0.06203 1.22970 D76 -3.01810 -0.00225 0.00000 -0.06487 -0.06478 -3.08288 D77 -0.80296 -0.00084 0.00000 -0.08986 -0.09045 -0.89341 D78 -0.04986 0.00006 0.00000 -0.02035 -0.01973 -0.06959 D79 -1.97546 -0.00106 0.00000 0.00942 0.00945 -1.96601 D80 2.59263 -0.00104 0.00000 0.10884 0.10848 2.70111 D81 1.79904 0.00092 0.00000 -0.00528 -0.00490 1.79414 D82 -0.12656 -0.00019 0.00000 0.02448 0.02427 -0.10229 D83 -1.84165 -0.00017 0.00000 0.12391 0.12330 -1.71835 D84 -2.62247 0.00093 0.00000 0.15344 0.15290 -2.46957 D85 1.73512 -0.00018 0.00000 0.18320 0.18207 1.91719 D86 0.02002 -0.00016 0.00000 0.28263 0.28110 0.30113 Item Value Threshold Converged? Maximum Force 0.012922 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.212167 0.001800 NO RMS Displacement 0.045275 0.001200 NO Predicted change in Energy=-2.048199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.052143 2.298816 -0.725825 2 1 0 -5.171041 3.289310 -1.188960 3 6 0 -4.359132 2.150379 0.465298 4 1 0 -3.892174 3.022658 0.947143 5 6 0 -4.494467 -0.331387 0.376408 6 1 0 -3.437151 -0.666913 0.183880 7 1 0 -4.968770 -1.121163 1.022865 8 6 0 -5.199271 -0.158549 -0.973507 9 1 0 -6.037440 -0.901981 -1.079025 10 1 0 -4.451877 -0.411271 -1.778103 11 8 0 -7.485004 -0.982424 1.469721 12 6 0 -6.650332 -0.233837 2.308777 13 6 0 -7.812416 -0.172711 0.363242 14 8 0 -6.277290 -0.777896 3.336180 15 8 0 -8.522432 -0.694516 -0.482507 16 6 0 -4.439474 0.930979 1.163237 17 1 0 -4.017955 0.866571 2.181900 18 6 0 -5.728489 1.193172 -1.231568 19 1 0 -6.515700 1.279464 -1.993628 20 6 0 -6.400132 1.123505 1.698430 21 1 0 -6.332940 1.978149 2.383879 22 6 0 -7.181040 1.155648 0.523977 23 1 0 -7.565730 2.048341 0.033698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099867 0.000000 3 C 1.386027 2.166316 0.000000 4 H 2.160624 2.503905 1.100498 0.000000 5 C 2.905838 4.002197 2.487043 3.455158 0.000000 6 H 3.497329 4.532412 2.977647 3.795069 1.125861 7 H 3.842021 4.938153 3.374245 4.282061 1.125440 8 C 2.474194 3.454700 2.847304 3.939223 1.532609 9 H 3.367591 4.281315 3.810323 4.910226 2.196504 10 H 2.968533 3.815572 3.406392 4.419514 2.156413 11 O 4.637432 5.538116 4.538105 5.405756 3.249999 12 C 4.263489 5.180253 3.785828 4.479536 2.896777 13 C 3.861816 4.622963 4.163212 5.091132 3.321767 14 O 5.240899 6.184080 4.527261 5.083354 3.483974 15 O 4.589352 5.253739 5.130773 6.107420 4.134501 16 C 2.411409 3.410241 1.407306 2.172867 1.488521 17 H 3.402313 4.308360 2.170550 2.487801 2.218551 18 C 1.391284 2.169415 2.381331 3.386127 2.536272 19 H 2.188242 2.548545 3.384611 4.309263 3.506749 20 C 3.012547 3.812925 2.596299 3.234358 2.737885 21 H 3.378391 3.979238 2.757995 3.018701 3.569857 22 C 2.720485 3.395109 2.992674 3.805448 3.074203 23 H 2.637751 2.961323 3.237122 3.908797 3.900411 6 7 8 9 10 6 H 0.000000 7 H 1.804466 0.000000 8 C 2.168650 2.228285 0.000000 9 H 2.900292 2.368130 1.125324 0.000000 10 H 2.223600 2.935396 1.126873 1.800977 0.000000 11 O 4.258879 2.559368 3.445680 2.932238 4.480451 12 C 3.876503 2.295336 3.589517 3.507029 4.644058 13 C 4.406740 3.069363 2.935239 2.400523 3.991929 14 O 4.244491 2.679829 4.485434 4.423456 5.442651 15 O 5.128832 3.882871 3.401726 2.563993 4.281147 16 C 2.125336 2.123946 2.515956 3.307715 3.233152 17 H 2.584761 2.489679 3.521785 4.223711 4.183634 18 C 3.273169 3.319003 1.474386 2.123296 2.121951 19 H 4.243511 4.153941 2.200344 2.413283 2.676640 20 C 3.778719 2.746583 3.197652 3.456646 4.270541 21 H 4.496882 3.649528 4.137961 4.513776 5.154593 22 C 4.177810 3.213548 2.810156 2.848030 3.899120 23 H 4.943715 4.215258 3.388946 3.504030 4.362155 11 12 13 14 15 11 O 0.000000 12 C 1.400384 0.000000 13 C 1.409656 2.266999 0.000000 14 O 2.232504 1.220950 3.400180 0.000000 15 O 2.229427 3.392382 1.221350 4.430575 0.000000 16 C 3.609751 2.748991 3.637976 3.319564 4.692681 17 H 3.993296 2.855942 4.334232 3.023447 5.461353 18 C 3.887869 3.926854 2.958345 5.005058 3.454067 19 H 4.248585 4.562772 3.056979 5.718079 3.194849 20 C 2.379957 1.509139 2.336119 2.512497 3.544834 21 H 3.305742 2.235902 3.301215 2.916463 4.489230 22 C 2.357579 2.323323 1.479530 3.530417 2.497088 23 H 3.354730 3.349965 2.258876 4.533660 2.950426 16 17 18 19 20 16 C 0.000000 17 H 1.104310 0.000000 18 C 2.732287 3.832017 0.000000 19 H 3.794463 4.883057 1.099037 0.000000 20 C 2.041489 2.444284 3.006800 3.697157 0.000000 21 H 2.484300 2.575958 3.748734 4.436680 1.097621 22 C 2.824060 3.582929 2.278870 2.606980 1.410741 23 H 3.506826 4.312546 2.389073 2.409105 2.232772 21 22 23 21 H 0.000000 22 C 2.203410 0.000000 23 H 2.654816 1.088697 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 -2.438758 0.396279 -0.682005 2 1 0 -3.143138 0.785369 -1.431783 3 6 0 -2.220392 -0.966299 -0.552506 4 1 0 -2.775191 -1.678688 -1.181627 5 6 0 -0.792557 -0.669826 1.462135 6 1 0 -1.403130 -1.093292 2.307972 7 1 0 0.285068 -0.883855 1.706123 8 6 0 -1.096058 0.828297 1.350765 9 1 0 -0.178747 1.435407 1.588068 10 1 0 -1.853109 1.078354 2.147124 11 8 0 2.099989 0.172183 0.242836 12 6 0 1.548740 -1.035077 -0.204069 13 6 0 1.313073 1.218358 -0.280052 14 8 0 2.117884 -2.058012 0.142913 15 8 0 1.651967 2.346829 0.041506 16 6 0 -1.139000 -1.421217 0.224765 17 1 0 -0.873572 -2.492878 0.200434 18 6 0 -1.627028 1.261127 0.045183 19 1 0 -1.533858 2.328915 -0.197780 20 6 0 0.321627 -0.756761 -1.037275 21 1 0 0.143553 -1.407829 -1.902822 22 6 0 0.234672 0.648991 -1.117835 23 1 0 -0.252508 1.217271 -1.908388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2408814 0.8754003 0.6687061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8848634759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.005356 -0.000361 -0.015816 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.456914706510E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9990 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 -0.001044886 0.002261891 -0.005853414 2 1 0.000095834 0.000269972 0.000335036 3 6 0.004062324 0.003660140 0.008444041 4 1 0.000024031 0.000396937 0.000020495 5 6 0.000358714 0.001409539 -0.003093572 6 1 -0.000468412 -0.000314194 0.000358575 7 1 -0.000091696 -0.002839612 -0.007102613 8 6 0.004890738 -0.016094237 0.003880877 9 1 0.001750367 -0.002221336 0.001125814 10 1 -0.000914869 0.001031167 -0.001514588 11 8 -0.000021986 -0.000663115 0.000356046 12 6 0.005932707 0.005131542 0.004254134 13 6 -0.003456836 0.003401977 -0.003844934 14 8 -0.000735532 0.000358777 -0.000351309 15 8 -0.000896838 -0.000194891 -0.000536615 16 6 -0.007658798 0.008598657 0.001752368 17 1 0.001118581 -0.001641275 -0.000935524 18 6 -0.009970867 0.001036868 0.013074837 19 1 0.002340582 0.001713700 -0.003644688 20 6 -0.003931192 -0.007596830 0.008776195 21 1 0.007332469 -0.000029453 -0.001581000 22 6 0.005675366 0.002128046 -0.015281552 23 1 -0.004389802 0.000195730 0.001361391 ------------------------------------------------------------------- Cartesian Forces: Max 0.016094237 RMS 0.004779292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011556882 RMS 0.002376932 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11385 -0.00014 0.00507 0.00946 0.00969 Eigenvalues --- 0.01100 0.01472 0.01609 0.01752 0.02032 Eigenvalues --- 0.02214 0.02639 0.02836 0.03011 0.03541 Eigenvalues --- 0.03662 0.03872 0.04115 0.04200 0.05099 Eigenvalues --- 0.05373 0.05572 0.06002 0.06292 0.06916 Eigenvalues --- 0.07187 0.07497 0.08201 0.08840 0.10141 Eigenvalues --- 0.10640 0.10943 0.11053 0.13484 0.14470 Eigenvalues --- 0.15845 0.16026 0.20091 0.22924 0.25085 Eigenvalues --- 0.29533 0.31464 0.31869 0.33887 0.35508 Eigenvalues --- 0.36877 0.37860 0.40105 0.40371 0.40478 Eigenvalues --- 0.41231 0.41884 0.42968 0.45432 0.47508 Eigenvalues --- 0.48227 0.48948 0.60767 0.66756 0.77472 Eigenvalues --- 0.99062 0.99853 1.12617 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 0.61108 0.43509 0.21240 -0.16729 -0.16293 D52 D49 D8 D59 D80 1 0.15586 0.14774 0.12850 -0.12352 0.11934 RFO step: Lambda0=6.883056880D-04 Lambda=-5.18149586D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.04000792 RMS(Int)= 0.00267128 Iteration 2 RMS(Cart)= 0.00195936 RMS(Int)= 0.00103692 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00103689 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07845 0.00009 0.00000 -0.00061 -0.00061 2.07784 R2 2.61921 0.00391 0.00000 0.00527 0.00620 2.62541 R3 2.62915 0.00351 0.00000 0.00481 0.00518 2.63432 R4 2.07964 0.00033 0.00000 -0.00004 -0.00004 2.07959 R5 2.65942 -0.00055 0.00000 -0.01182 -0.01130 2.64812 R6 2.12757 -0.00041 0.00000 -0.00155 -0.00155 2.12602 R7 2.12677 -0.00205 0.00000 0.00305 0.00305 2.12982 R8 2.89621 -0.00605 0.00000 -0.00881 -0.00922 2.88700 R9 2.81290 0.00892 0.00000 0.00848 0.00839 2.82129 R10 2.12655 0.00006 0.00000 -0.00311 -0.00311 2.12344 R11 2.12948 0.00024 0.00000 -0.00008 -0.00008 2.12940 R12 2.78619 0.01156 0.00000 0.01672 0.01650 2.80269 R13 2.64634 0.00326 0.00000 0.01202 0.01136 2.65770 R14 2.66386 0.00312 0.00000 -0.00184 -0.00289 2.66098 R15 2.30726 -0.00068 0.00000 0.00006 0.00006 2.30732 R16 2.85186 -0.00457 0.00000 -0.03409 -0.03346 2.81840 R17 2.30802 0.00098 0.00000 -0.00078 -0.00078 2.30724 R18 2.79591 -0.00165 0.00000 0.01228 0.01228 2.80818 R19 2.08684 -0.00034 0.00000 -0.00377 -0.00377 2.08308 R20 3.85786 -0.00394 0.00000 0.14345 0.14321 4.00106 R21 2.07688 0.00099 0.00000 0.00349 0.00349 2.08037 R22 4.30644 -0.00550 0.00000 -0.17144 -0.17152 4.13492 R23 2.07420 -0.00056 0.00000 -0.00762 -0.00762 2.06658 R24 2.66591 0.00954 0.00000 -0.00044 0.00007 2.66599 R25 2.05734 0.00110 0.00000 0.00583 0.00583 2.06317 A1 2.10873 -0.00075 0.00000 -0.00076 -0.00087 2.10786 A2 2.10604 -0.00006 0.00000 0.00493 0.00484 2.11088 A3 2.06048 0.00082 0.00000 -0.00341 -0.00325 2.05723 A4 2.09849 0.00137 0.00000 -0.00182 -0.00204 2.09645 A5 2.08340 -0.00301 0.00000 -0.00184 -0.00163 2.08178 A6 2.08733 0.00174 0.00000 0.00646 0.00631 2.09364 A7 1.85967 -0.00002 0.00000 0.00728 0.00714 1.86681 A8 1.89111 0.00061 0.00000 0.00197 0.00189 1.89300 A9 1.88434 -0.00184 0.00000 0.00012 0.00030 1.88465 A10 1.97280 -0.00648 0.00000 -0.02285 -0.02237 1.95043 A11 1.88291 0.00473 0.00000 0.00625 0.00650 1.88941 A12 1.96810 0.00295 0.00000 0.00805 0.00732 1.97542 A13 1.92902 -0.00082 0.00000 0.00460 0.00517 1.93418 A14 1.87402 0.00262 0.00000 0.00951 0.00910 1.88311 A15 2.00713 -0.00381 0.00000 -0.01525 -0.01596 1.99118 A16 1.85344 -0.00087 0.00000 0.00215 0.00211 1.85554 A17 1.89855 0.00417 0.00000 0.01738 0.01765 1.91620 A18 1.89516 -0.00116 0.00000 -0.01789 -0.01770 1.87746 A19 1.87725 0.00267 0.00000 0.00269 0.00194 1.87919 A20 2.03542 0.00034 0.00000 -0.00745 -0.00800 2.02742 A21 1.91483 -0.00108 0.00000 -0.00571 -0.00467 1.91016 A22 2.33291 0.00075 0.00000 0.01324 0.01269 2.34560 A23 2.01879 0.00119 0.00000 0.00446 0.00433 2.02312 A24 1.90850 -0.00214 0.00000 -0.00238 -0.00233 1.90618 A25 2.35589 0.00095 0.00000 -0.00206 -0.00220 2.35369 A26 2.06552 0.00090 0.00000 0.01352 0.01136 2.07688 A27 2.07856 -0.00055 0.00000 0.02104 0.01920 2.09776 A28 1.67411 -0.00152 0.00000 -0.03584 -0.03548 1.63863 A29 2.04007 -0.00100 0.00000 0.01361 0.01159 2.05166 A30 1.75491 0.00332 0.00000 -0.03017 -0.02989 1.72502 A31 1.70143 -0.00038 0.00000 -0.03683 -0.03645 1.66498 A32 2.08341 0.00058 0.00000 -0.01548 -0.01834 2.06507 A33 2.13869 -0.00180 0.00000 -0.02207 -0.02329 2.11540 A34 1.61372 -0.00232 0.00000 0.03271 0.03311 1.64684 A35 2.03806 0.00061 0.00000 0.01346 0.01111 2.04917 A36 1.64974 0.00548 0.00000 0.05176 0.05244 1.70218 A37 1.64978 -0.00027 0.00000 0.02075 0.02036 1.67013 A38 1.75222 0.00124 0.00000 -0.04330 -0.04264 1.70958 A39 2.04643 -0.00087 0.00000 0.05634 0.04989 2.09632 A40 1.83943 0.00054 0.00000 0.01990 0.01835 1.85778 A41 1.75011 -0.00358 0.00000 -0.09026 -0.08762 1.66249 A42 1.89181 -0.00006 0.00000 -0.02355 -0.02366 1.86815 A43 2.13653 0.00228 0.00000 0.04325 0.03708 2.17361 A44 1.77532 0.00074 0.00000 0.01086 0.01140 1.78672 A45 1.88200 0.00007 0.00000 -0.01154 -0.01146 1.87054 A46 2.13705 -0.00181 0.00000 -0.03033 -0.03284 2.10420 A47 1.86385 -0.00139 0.00000 0.02471 0.02385 1.88770 A48 1.43519 0.00183 0.00000 0.06424 0.06475 1.49994 A49 2.20085 0.00120 0.00000 0.00179 -0.00210 2.19875 D1 -0.03225 0.00000 0.00000 0.01074 0.01077 -0.02148 D2 2.92991 0.00079 0.00000 0.02925 0.02906 2.95896 D3 -3.03972 -0.00006 0.00000 0.00394 0.00425 -3.03547 D4 -0.07756 0.00073 0.00000 0.02245 0.02253 -0.05503 D5 2.73333 -0.00234 0.00000 -0.06357 -0.06299 2.67034 D6 -0.17189 0.00066 0.00000 0.05638 0.05525 -0.11664 D7 -1.86406 0.00271 0.00000 0.01311 0.01348 -1.85058 D8 -0.54218 -0.00234 0.00000 -0.05724 -0.05692 -0.59909 D9 2.83579 0.00066 0.00000 0.06271 0.06133 2.89712 D10 1.14362 0.00271 0.00000 0.01944 0.01955 1.16317 D11 0.64091 0.00076 0.00000 -0.03157 -0.03158 0.60932 D12 -2.97804 -0.00098 0.00000 0.08060 0.08129 -2.89675 D13 -1.19816 -0.00245 0.00000 0.02119 0.02134 -1.17681 D14 -2.67896 0.00150 0.00000 -0.01403 -0.01420 -2.69316 D15 -0.01472 -0.00023 0.00000 0.09814 0.09867 0.08396 D16 1.76516 -0.00170 0.00000 0.03873 0.03873 1.80389 D17 2.00776 -0.00167 0.00000 -0.12518 -0.12508 1.88268 D18 -0.00660 -0.00167 0.00000 -0.13551 -0.13556 -0.14216 D19 -2.11765 0.00036 0.00000 -0.10977 -0.10948 -2.22713 D20 -0.04913 0.00185 0.00000 -0.12180 -0.12183 -0.17097 D21 -2.06349 0.00184 0.00000 -0.13213 -0.13231 -2.19580 D22 2.10864 0.00387 0.00000 -0.10639 -0.10623 2.00241 D23 -2.19068 -0.00174 0.00000 -0.11874 -0.11886 -2.30954 D24 2.07814 -0.00175 0.00000 -0.12907 -0.12934 1.94881 D25 -0.03291 0.00028 0.00000 -0.10333 -0.10325 -0.13616 D26 1.53897 -0.00106 0.00000 0.07878 0.07896 1.61793 D27 -1.13572 0.00053 0.00000 -0.03296 -0.03302 -1.16874 D28 -2.95196 -0.00060 0.00000 0.02282 0.02283 -2.92912 D29 -2.74075 0.00038 0.00000 0.09049 0.09079 -2.64996 D30 0.86775 0.00197 0.00000 -0.02124 -0.02120 0.84655 D31 -0.94849 0.00085 0.00000 0.03453 0.03466 -0.91383 D32 -0.54968 -0.00239 0.00000 0.07131 0.07187 -0.47781 D33 3.05881 -0.00080 0.00000 -0.04042 -0.04011 3.01870 D34 1.24257 -0.00193 0.00000 0.01535 0.01575 1.25832 D35 0.57828 0.00109 0.00000 0.09874 0.09829 0.67657 D36 -2.78629 -0.00206 0.00000 -0.01889 -0.01988 -2.80616 D37 -1.08657 0.00056 0.00000 0.03336 0.03342 -1.05315 D38 2.75213 0.00054 0.00000 0.10755 0.10739 2.85952 D39 -0.61243 -0.00261 0.00000 -0.01008 -0.01077 -0.62321 D40 1.08728 0.00001 0.00000 0.04217 0.04253 1.12980 D41 -1.52119 0.00111 0.00000 0.10978 0.10959 -1.41159 D42 1.39744 -0.00205 0.00000 -0.00786 -0.00857 1.38887 D43 3.09715 0.00057 0.00000 0.04439 0.04473 -3.14131 D44 3.12663 0.00020 0.00000 -0.02172 -0.02106 3.10556 D45 -0.02193 0.00052 0.00000 -0.01301 -0.01258 -0.03451 D46 3.11892 -0.00034 0.00000 0.05564 0.05513 -3.10914 D47 -0.02207 -0.00013 0.00000 0.03655 0.03622 0.01415 D48 -1.90541 -0.00149 0.00000 0.01979 0.01969 -1.88572 D49 2.50391 0.00230 0.00000 0.13215 0.13377 2.63767 D50 0.05867 -0.00091 0.00000 -0.01569 -0.01637 0.04230 D51 1.22758 -0.00109 0.00000 0.03041 0.03021 1.25778 D52 -0.64629 0.00269 0.00000 0.14277 0.14428 -0.50201 D53 -3.09153 -0.00052 0.00000 -0.00507 -0.00585 -3.09738 D54 2.01714 -0.00176 0.00000 -0.02012 -0.02047 1.99666 D55 0.06019 -0.00056 0.00000 -0.04811 -0.04770 0.01249 D56 -2.72701 0.00056 0.00000 0.05810 0.05665 -2.67036 D57 -1.12369 -0.00148 0.00000 -0.04444 -0.04446 -1.16816 D58 -3.08064 -0.00029 0.00000 -0.07243 -0.07169 3.13085 D59 0.41534 0.00083 0.00000 0.03378 0.03266 0.44800 D60 3.01697 0.00290 0.00000 0.02364 0.02324 3.04021 D61 -1.16445 0.00123 0.00000 0.04109 0.04089 -1.12355 D62 1.09354 0.00179 0.00000 0.02748 0.02712 1.12066 D63 0.91696 0.00162 0.00000 0.02636 0.02622 0.94319 D64 3.01874 -0.00005 0.00000 0.04380 0.04387 3.06261 D65 -1.00646 0.00051 0.00000 0.03020 0.03010 -0.97636 D66 -1.16413 0.00193 0.00000 0.03035 0.03030 -1.13382 D67 0.93765 0.00026 0.00000 0.04779 0.04795 0.98560 D68 -3.08755 0.00082 0.00000 0.03419 0.03418 -3.05337 D69 -2.90816 -0.00258 0.00000 0.02760 0.02730 -2.88086 D70 -0.93756 -0.00269 0.00000 0.02810 0.02820 -0.90936 D71 1.25191 -0.00100 0.00000 0.04869 0.04873 1.30064 D72 -0.81855 -0.00174 0.00000 0.02068 0.02055 -0.79801 D73 1.15205 -0.00185 0.00000 0.02119 0.02145 1.17350 D74 -2.94167 -0.00016 0.00000 0.04178 0.04198 -2.89969 D75 1.22970 -0.00045 0.00000 0.04373 0.04352 1.27323 D76 -3.08288 -0.00056 0.00000 0.04423 0.04443 -3.03845 D77 -0.89341 0.00113 0.00000 0.06482 0.06496 -0.82846 D78 -0.06959 0.00067 0.00000 0.03699 0.03735 -0.03223 D79 -1.96601 0.00041 0.00000 0.01870 0.01887 -1.94713 D80 2.70111 -0.00130 0.00000 -0.08264 -0.08240 2.61871 D81 1.79414 0.00228 0.00000 -0.01219 -0.01187 1.78226 D82 -0.10229 0.00202 0.00000 -0.03048 -0.03035 -0.13264 D83 -1.71835 0.00031 0.00000 -0.13183 -0.13162 -1.84998 D84 -2.46957 -0.00111 0.00000 -0.12642 -0.12725 -2.59682 D85 1.91719 -0.00137 0.00000 -0.14471 -0.14573 1.77146 D86 0.30113 -0.00308 0.00000 -0.24605 -0.24700 0.05413 Item Value Threshold Converged? Maximum Force 0.011557 0.000450 NO RMS Force 0.002377 0.000300 NO Maximum Displacement 0.180982 0.001800 NO RMS Displacement 0.040309 0.001200 NO Predicted change in Energy=-2.819169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.067140 2.294680 -0.698256 2 1 0 -5.179809 3.284914 -1.162735 3 6 0 -4.342766 2.139118 0.477014 4 1 0 -3.855889 3.008167 0.944717 5 6 0 -4.508751 -0.347437 0.374530 6 1 0 -3.468358 -0.737931 0.199004 7 1 0 -5.044262 -1.111284 1.007000 8 6 0 -5.188904 -0.156910 -0.980113 9 1 0 -5.977874 -0.939939 -1.144547 10 1 0 -4.413509 -0.315500 -1.782212 11 8 0 -7.439462 -0.985465 1.466145 12 6 0 -6.639623 -0.196079 2.311765 13 6 0 -7.795980 -0.196259 0.355797 14 8 0 -6.273145 -0.721651 3.351125 15 8 0 -8.526831 -0.728623 -0.464649 16 6 0 -4.399902 0.917160 1.160585 17 1 0 -4.029698 0.843477 2.196261 18 6 0 -5.771041 1.192363 -1.180669 19 1 0 -6.536388 1.302737 -1.964258 20 6 0 -6.436409 1.145567 1.692850 21 1 0 -6.276719 2.023123 2.325565 22 6 0 -7.179262 1.148721 0.493493 23 1 0 -7.640676 2.021397 0.027100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099545 0.000000 3 C 1.389308 2.168471 0.000000 4 H 2.162302 2.504138 1.100474 0.000000 5 C 2.905762 4.000935 2.494195 3.465750 0.000000 6 H 3.543714 4.578939 3.019816 3.839208 1.125039 7 H 3.809070 4.904353 3.367208 4.287888 1.127054 8 C 2.470741 3.446677 2.847966 3.936954 1.527732 9 H 3.389892 4.299607 3.844948 4.945238 2.194761 10 H 2.900902 3.732820 3.336803 4.335187 2.159080 11 O 4.590413 5.500289 4.508982 5.391009 3.191829 12 C 4.211509 5.130353 3.754332 4.459281 2.883818 13 C 3.842183 4.611817 4.170535 5.112679 3.290757 14 O 5.191357 6.133749 4.491200 5.054253 3.480408 15 O 4.600477 5.272415 5.159173 6.145536 4.122437 16 C 2.407915 3.407687 1.401326 2.171373 1.492963 17 H 3.400074 4.308854 2.175432 2.506483 2.228558 18 C 1.394024 2.174546 2.384162 3.388542 2.526461 19 H 2.178395 2.532148 3.386934 4.307633 3.507751 20 C 2.985422 3.782885 2.617010 3.269261 2.771804 21 H 3.268076 3.868277 2.677829 2.955922 3.542853 22 C 2.682265 3.362175 3.004474 3.834833 3.063376 23 H 2.687733 3.011320 3.330539 4.017505 3.942212 6 7 8 9 10 6 H 0.000000 7 H 1.809895 0.000000 8 C 2.165221 2.209156 0.000000 9 H 2.853700 2.351626 1.123675 0.000000 10 H 2.235392 2.968303 1.126832 1.801049 0.000000 11 O 4.175714 2.442055 3.425740 2.992328 4.489663 12 C 3.848933 2.255037 3.597580 3.596851 4.661598 13 C 4.364207 2.972085 2.929684 2.471761 4.003300 14 O 4.219356 2.675237 4.500459 4.510643 5.474884 15 O 5.101830 3.800062 3.425539 2.646525 4.338901 16 C 2.128788 2.133864 2.521654 3.354466 3.190563 17 H 2.608637 2.502953 3.526171 4.258751 4.161584 18 C 3.306340 3.258971 1.483119 2.142614 2.116223 19 H 4.272802 4.108809 2.216940 2.452235 2.675528 20 C 3.819485 2.738949 3.224508 3.551115 4.278189 21 H 4.475776 3.616915 4.106506 4.572824 5.080802 22 C 4.173366 3.151117 2.799591 2.913590 3.869388 23 H 5.005165 4.185124 3.430843 3.592656 4.375992 11 12 13 14 15 11 O 0.000000 12 C 1.406395 0.000000 13 C 1.408128 2.272217 0.000000 14 O 2.232272 1.220984 3.401037 0.000000 15 O 2.230764 3.399064 1.220937 4.431623 0.000000 16 C 3.598927 2.753338 3.663432 3.315601 4.730912 17 H 3.937587 2.811712 4.318939 2.969241 5.456752 18 C 3.812110 3.857369 2.896441 4.944968 3.434712 19 H 4.221265 4.532271 3.035822 5.693921 3.215138 20 C 2.366180 1.491430 2.331661 2.502605 3.540799 21 H 3.337989 2.248721 3.333736 2.930114 4.518894 22 C 2.359769 2.325040 1.486026 3.533469 2.501680 23 H 3.339544 3.337514 2.247256 4.521459 2.930819 16 17 18 19 20 16 C 0.000000 17 H 1.102318 0.000000 18 C 2.727128 3.815449 0.000000 19 H 3.804982 4.878968 1.100886 0.000000 20 C 2.117271 2.477284 2.949918 3.661849 0.000000 21 H 2.470380 2.541139 3.638619 4.357633 1.093587 22 C 2.867660 3.593375 2.188105 2.545102 1.410780 23 H 3.606486 4.374004 2.375191 2.387766 2.234292 21 22 23 21 H 0.000000 22 C 2.221632 0.000000 23 H 2.672700 1.091782 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 -2.404573 0.424173 -0.699913 2 1 0 -3.105713 0.816093 -1.450779 3 6 0 -2.235977 -0.944465 -0.530855 4 1 0 -2.821468 -1.652015 -1.137168 5 6 0 -0.788313 -0.625142 1.474965 6 1 0 -1.357053 -1.030560 2.356942 7 1 0 0.305018 -0.812306 1.674587 8 6 0 -1.093206 0.866367 1.346876 9 1 0 -0.204937 1.483250 1.651965 10 1 0 -1.916511 1.115232 2.074878 11 8 0 2.071894 0.119547 0.269799 12 6 0 1.503194 -1.070546 -0.218263 13 6 0 1.333806 1.194949 -0.260822 14 8 0 2.053236 -2.107476 0.117937 15 8 0 1.725010 2.311313 0.041465 16 6 0 -1.185001 -1.411763 0.269642 17 1 0 -0.891049 -2.473578 0.234318 18 6 0 -1.549976 1.277037 -0.003070 19 1 0 -1.475778 2.344927 -0.260084 20 6 0 0.318441 -0.744483 -1.063490 21 1 0 0.028765 -1.409366 -1.881996 22 6 0 0.235536 0.663126 -1.108902 23 1 0 -0.165990 1.255735 -1.933268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355652 0.8833146 0.6737272 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3298511701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.002395 0.000487 0.010934 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481191817246E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9990 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 0.001941729 0.002419199 -0.001871505 2 1 -0.000569860 0.000195550 0.000683855 3 6 0.004248176 0.003468525 0.004721649 4 1 -0.000500269 0.000297176 0.000437550 5 6 0.000810858 0.002532426 0.001136163 6 1 -0.000244433 -0.000422820 0.000730093 7 1 0.002662540 -0.002406671 -0.006080879 8 6 0.002541134 -0.007649327 0.000916047 9 1 0.000518432 -0.000930533 0.001841352 10 1 -0.000599740 0.000119958 -0.001070806 11 8 -0.000689751 -0.000591992 0.000849481 12 6 0.000325920 0.000817537 0.005773176 13 6 -0.002765779 0.001462679 -0.002504558 14 8 0.000066797 0.000016299 -0.000004563 15 8 0.000464126 -0.000146499 -0.000611559 16 6 -0.009035379 0.003249475 -0.002196545 17 1 0.003141180 -0.001845674 -0.001606256 18 6 -0.006876717 -0.001636627 0.006993923 19 1 0.001955526 -0.000453240 -0.001968308 20 6 0.001369253 -0.001457012 0.002039789 21 1 0.002492898 -0.000374291 0.000014491 22 6 0.000812332 0.002850956 -0.009532631 23 1 -0.002068972 0.000484905 0.001310038 ------------------------------------------------------------------- Cartesian Forces: Max 0.009532631 RMS 0.002924408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006367556 RMS 0.001596962 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10929 0.00141 0.00442 0.00935 0.01048 Eigenvalues --- 0.01108 0.01441 0.01611 0.01703 0.02008 Eigenvalues --- 0.02255 0.02748 0.02844 0.03135 0.03605 Eigenvalues --- 0.03673 0.03901 0.04140 0.04203 0.05124 Eigenvalues --- 0.05492 0.05611 0.05994 0.06461 0.06953 Eigenvalues --- 0.07486 0.07627 0.08231 0.09058 0.10086 Eigenvalues --- 0.10575 0.11001 0.11075 0.13555 0.14497 Eigenvalues --- 0.15950 0.16313 0.20083 0.22955 0.25184 Eigenvalues --- 0.29596 0.31590 0.31992 0.34053 0.35507 Eigenvalues --- 0.36908 0.37857 0.40106 0.40369 0.40480 Eigenvalues --- 0.41233 0.41917 0.42986 0.45440 0.47505 Eigenvalues --- 0.48309 0.48964 0.60799 0.66763 0.77449 Eigenvalues --- 0.99035 0.99857 1.12531 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 D52 1 -0.63180 -0.40912 -0.21348 0.17931 -0.17062 D49 R3 D8 D59 R24 1 -0.16252 0.16022 -0.13254 0.12169 0.11483 RFO step: Lambda0=2.615776369D-04 Lambda=-1.42478135D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01953380 RMS(Int)= 0.00028099 Iteration 2 RMS(Cart)= 0.00028661 RMS(Int)= 0.00015131 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07784 -0.00005 0.00000 0.00061 0.00061 2.07845 R2 2.62541 0.00079 0.00000 0.01481 0.01494 2.64035 R3 2.63432 0.00423 0.00000 0.00122 0.00135 2.63567 R4 2.07959 0.00020 0.00000 -0.00131 -0.00131 2.07828 R5 2.64812 -0.00015 0.00000 -0.00924 -0.00924 2.63888 R6 2.12602 -0.00019 0.00000 0.00041 0.00041 2.12642 R7 2.12982 -0.00305 0.00000 0.00033 0.00033 2.13015 R8 2.88700 -0.00309 0.00000 -0.01614 -0.01613 2.87086 R9 2.82129 0.00344 0.00000 0.00417 0.00425 2.82554 R10 2.12344 0.00001 0.00000 -0.00068 -0.00068 2.12276 R11 2.12940 0.00033 0.00000 0.00089 0.00089 2.13029 R12 2.80269 0.00554 0.00000 0.00523 0.00516 2.80784 R13 2.65770 0.00187 0.00000 0.00255 0.00247 2.66017 R14 2.66098 0.00248 0.00000 0.00497 0.00489 2.66586 R15 2.30732 0.00001 0.00000 -0.00044 -0.00044 2.30689 R16 2.81840 0.00113 0.00000 -0.00910 -0.00907 2.80932 R17 2.30724 0.00020 0.00000 -0.00040 -0.00040 2.30684 R18 2.80818 -0.00001 0.00000 -0.00171 -0.00168 2.80650 R19 2.08308 -0.00033 0.00000 -0.00004 -0.00004 2.08304 R20 4.00106 0.00050 0.00000 0.05933 0.05921 4.06027 R21 2.08037 0.00000 0.00000 0.00145 0.00145 2.08183 R22 4.13492 -0.00278 0.00000 0.00125 0.00129 4.13621 R23 2.06658 0.00007 0.00000 -0.00036 -0.00036 2.06622 R24 2.66599 0.00637 0.00000 -0.00056 -0.00062 2.66537 R25 2.06317 0.00070 0.00000 0.00018 0.00018 2.06335 A1 2.10786 -0.00033 0.00000 -0.00683 -0.00696 2.10090 A2 2.11088 -0.00011 0.00000 -0.00881 -0.00890 2.10198 A3 2.05723 0.00042 0.00000 0.01249 0.01234 2.06957 A4 2.09645 0.00123 0.00000 0.00756 0.00761 2.10406 A5 2.08178 -0.00226 0.00000 -0.02089 -0.02107 2.06071 A6 2.09364 0.00109 0.00000 0.01346 0.01356 2.10720 A7 1.86681 -0.00099 0.00000 0.00096 0.00080 1.86760 A8 1.89300 0.00091 0.00000 0.00112 0.00092 1.89392 A9 1.88465 -0.00096 0.00000 -0.01222 -0.01216 1.87248 A10 1.95043 -0.00398 0.00000 -0.03721 -0.03722 1.91320 A11 1.88941 0.00398 0.00000 0.02466 0.02502 1.91443 A12 1.97542 0.00097 0.00000 0.02205 0.02193 1.99735 A13 1.93418 -0.00098 0.00000 -0.00277 -0.00244 1.93174 A14 1.88311 0.00136 0.00000 0.01485 0.01460 1.89771 A15 1.99118 -0.00178 0.00000 -0.02352 -0.02365 1.96753 A16 1.85554 -0.00020 0.00000 0.00017 0.00013 1.85567 A17 1.91620 0.00261 0.00000 0.01572 0.01567 1.93187 A18 1.87746 -0.00096 0.00000 -0.00295 -0.00282 1.87463 A19 1.87919 0.00162 0.00000 0.00195 0.00186 1.88105 A20 2.02742 0.00052 0.00000 -0.00032 -0.00035 2.02707 A21 1.91016 -0.00094 0.00000 -0.00652 -0.00649 1.90367 A22 2.34560 0.00042 0.00000 0.00685 0.00683 2.35242 A23 2.02312 0.00045 0.00000 -0.00071 -0.00074 2.02237 A24 1.90618 -0.00044 0.00000 0.00009 0.00014 1.90631 A25 2.35369 -0.00002 0.00000 0.00075 0.00071 2.35440 A26 2.07688 0.00151 0.00000 0.01502 0.01475 2.09164 A27 2.09776 -0.00088 0.00000 -0.00428 -0.00424 2.09352 A28 1.63863 -0.00162 0.00000 -0.00457 -0.00456 1.63407 A29 2.05166 -0.00145 0.00000 -0.00939 -0.00917 2.04249 A30 1.72502 0.00363 0.00000 -0.02813 -0.02781 1.69720 A31 1.66498 0.00034 0.00000 0.02874 0.02864 1.69362 A32 2.06507 -0.00024 0.00000 0.00428 0.00410 2.06917 A33 2.11540 -0.00033 0.00000 -0.00589 -0.00592 2.10948 A34 1.64684 -0.00199 0.00000 -0.00302 -0.00305 1.64379 A35 2.04917 -0.00006 0.00000 -0.00045 -0.00026 2.04891 A36 1.70218 0.00476 0.00000 0.02389 0.02389 1.72607 A37 1.67013 -0.00086 0.00000 -0.01442 -0.01452 1.65561 A38 1.70958 0.00231 0.00000 0.01599 0.01595 1.72552 A39 2.09632 -0.00150 0.00000 -0.01433 -0.01441 2.08191 A40 1.85778 0.00002 0.00000 0.01092 0.01092 1.86870 A41 1.66249 -0.00162 0.00000 -0.02928 -0.02906 1.63343 A42 1.86815 -0.00054 0.00000 0.00160 0.00126 1.86941 A43 2.17361 0.00150 0.00000 0.01168 0.01164 2.18524 A44 1.78672 0.00090 0.00000 -0.00740 -0.00740 1.77932 A45 1.87054 -0.00027 0.00000 -0.00624 -0.00629 1.86425 A46 2.10420 -0.00101 0.00000 0.01579 0.01574 2.11994 A47 1.88770 -0.00116 0.00000 -0.00495 -0.00513 1.88257 A48 1.49994 0.00084 0.00000 -0.00081 -0.00075 1.49919 A49 2.19875 0.00097 0.00000 -0.00229 -0.00227 2.19648 D1 -0.02148 0.00007 0.00000 -0.00478 -0.00478 -0.02626 D2 2.95896 0.00056 0.00000 -0.00263 -0.00285 2.95611 D3 -3.03547 0.00024 0.00000 0.02355 0.02377 -3.01170 D4 -0.05503 0.00073 0.00000 0.02570 0.02570 -0.02933 D5 2.67034 -0.00137 0.00000 0.00857 0.00850 2.67884 D6 -0.11664 0.00062 0.00000 0.01516 0.01507 -0.10157 D7 -1.85058 0.00294 0.00000 0.03514 0.03508 -1.81550 D8 -0.59909 -0.00156 0.00000 -0.01966 -0.01992 -0.61901 D9 2.89712 0.00043 0.00000 -0.01307 -0.01335 2.88377 D10 1.16317 0.00275 0.00000 0.00691 0.00667 1.16984 D11 0.60932 0.00124 0.00000 -0.04359 -0.04330 0.56603 D12 -2.89675 -0.00158 0.00000 -0.04135 -0.04096 -2.93771 D13 -1.17681 -0.00230 0.00000 -0.01120 -0.01095 -1.18777 D14 -2.69316 0.00175 0.00000 -0.04199 -0.04193 -2.73509 D15 0.08396 -0.00108 0.00000 -0.03975 -0.03960 0.04436 D16 1.80389 -0.00180 0.00000 -0.00960 -0.00959 1.79430 D17 1.88268 -0.00086 0.00000 -0.03278 -0.03276 1.84992 D18 -0.14216 -0.00089 0.00000 -0.04010 -0.04010 -0.18226 D19 -2.22713 0.00048 0.00000 -0.03206 -0.03180 -2.25893 D20 -0.17097 0.00212 0.00000 -0.01285 -0.01309 -0.18406 D21 -2.19580 0.00209 0.00000 -0.02018 -0.02044 -2.21624 D22 2.00241 0.00346 0.00000 -0.01213 -0.01214 1.99027 D23 -2.30954 -0.00083 0.00000 -0.03348 -0.03352 -2.34306 D24 1.94881 -0.00086 0.00000 -0.04080 -0.04086 1.90794 D25 -0.13616 0.00051 0.00000 -0.03275 -0.03257 -0.16873 D26 1.61793 -0.00127 0.00000 0.04524 0.04541 1.66334 D27 -1.16874 0.00139 0.00000 0.04216 0.04230 -1.12644 D28 -2.92912 -0.00066 0.00000 0.02712 0.02699 -2.90214 D29 -2.64996 -0.00087 0.00000 0.05275 0.05281 -2.59715 D30 0.84655 0.00179 0.00000 0.04968 0.04970 0.89625 D31 -0.91383 -0.00026 0.00000 0.03463 0.03439 -0.87944 D32 -0.47781 -0.00236 0.00000 0.03843 0.03900 -0.43881 D33 3.01870 0.00030 0.00000 0.03536 0.03589 3.05459 D34 1.25832 -0.00175 0.00000 0.02031 0.02058 1.27890 D35 0.67657 0.00052 0.00000 0.01812 0.01787 0.69444 D36 -2.80616 -0.00145 0.00000 0.01062 0.01033 -2.79583 D37 -1.05315 0.00017 0.00000 0.00712 0.00676 -1.04639 D38 2.85952 -0.00004 0.00000 0.00927 0.00918 2.86870 D39 -0.62321 -0.00200 0.00000 0.00177 0.00164 -0.62157 D40 1.12980 -0.00038 0.00000 -0.00173 -0.00194 1.12787 D41 -1.41159 0.00056 0.00000 0.01604 0.01598 -1.39561 D42 1.38887 -0.00140 0.00000 0.00854 0.00844 1.39730 D43 -3.14131 0.00022 0.00000 0.00504 0.00486 -3.13645 D44 3.10556 0.00038 0.00000 0.01481 0.01476 3.12032 D45 -0.03451 0.00015 0.00000 0.00868 0.00869 -0.02581 D46 -3.10914 -0.00039 0.00000 -0.01523 -0.01531 -3.12445 D47 0.01415 -0.00053 0.00000 -0.00963 -0.00968 0.00447 D48 -1.88572 -0.00003 0.00000 -0.01453 -0.01447 -1.90018 D49 2.63767 0.00085 0.00000 0.01389 0.01374 2.65141 D50 0.04230 0.00024 0.00000 -0.00410 -0.00411 0.03819 D51 1.25778 -0.00031 0.00000 -0.02220 -0.02213 1.23566 D52 -0.50201 0.00057 0.00000 0.00621 0.00608 -0.49593 D53 -3.09738 -0.00004 0.00000 -0.01178 -0.01177 -3.10915 D54 1.99666 -0.00030 0.00000 -0.00406 -0.00414 1.99252 D55 0.01249 0.00070 0.00000 0.00698 0.00699 0.01948 D56 -2.67036 0.00099 0.00000 -0.00558 -0.00574 -2.67610 D57 -1.16816 -0.00047 0.00000 0.00300 0.00298 -1.16518 D58 3.13085 0.00053 0.00000 0.01405 0.01412 -3.13822 D59 0.44800 0.00082 0.00000 0.00149 0.00138 0.44939 D60 3.04021 0.00284 0.00000 0.00735 0.00746 3.04767 D61 -1.12355 0.00138 0.00000 -0.01074 -0.01084 -1.13440 D62 1.12066 0.00209 0.00000 -0.01086 -0.01080 1.10985 D63 0.94319 0.00104 0.00000 -0.00230 -0.00228 0.94091 D64 3.06261 -0.00042 0.00000 -0.02039 -0.02058 3.04203 D65 -0.97636 0.00029 0.00000 -0.02052 -0.02054 -0.99691 D66 -1.13382 0.00175 0.00000 0.00622 0.00645 -1.12737 D67 0.98560 0.00029 0.00000 -0.01187 -0.01185 0.97375 D68 -3.05337 0.00100 0.00000 -0.01199 -0.01181 -3.06518 D69 -2.88086 -0.00168 0.00000 -0.01412 -0.01417 -2.89503 D70 -0.90936 -0.00201 0.00000 -0.02628 -0.02634 -0.93569 D71 1.30064 -0.00086 0.00000 -0.02978 -0.02979 1.27085 D72 -0.79801 -0.00154 0.00000 -0.00647 -0.00660 -0.80461 D73 1.17350 -0.00187 0.00000 -0.01863 -0.01877 1.15473 D74 -2.89969 -0.00072 0.00000 -0.02213 -0.02222 -2.92192 D75 1.27323 -0.00089 0.00000 -0.00544 -0.00559 1.26764 D76 -3.03845 -0.00122 0.00000 -0.01761 -0.01776 -3.05621 D77 -0.82846 -0.00007 0.00000 -0.02111 -0.02121 -0.84967 D78 -0.03223 -0.00058 0.00000 -0.00185 -0.00185 -0.03409 D79 -1.94713 -0.00097 0.00000 0.01167 0.01166 -1.93548 D80 2.61871 -0.00159 0.00000 0.01761 0.01761 2.63632 D81 1.78226 0.00178 0.00000 0.02080 0.02077 1.80303 D82 -0.13264 0.00140 0.00000 0.03433 0.03428 -0.09836 D83 -1.84998 0.00077 0.00000 0.04027 0.04024 -1.80974 D84 -2.59682 0.00000 0.00000 -0.01047 -0.01064 -2.60746 D85 1.77146 -0.00038 0.00000 0.00305 0.00287 1.77433 D86 0.05413 -0.00101 0.00000 0.00899 0.00882 0.06295 Item Value Threshold Converged? Maximum Force 0.006368 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.102992 0.001800 NO RMS Displacement 0.019564 0.001200 NO Predicted change in Energy=-6.222977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.068905 2.284317 -0.698551 2 1 0 -5.209865 3.271602 -1.162349 3 6 0 -4.337388 2.157787 0.485123 4 1 0 -3.874011 3.038711 0.952850 5 6 0 -4.508879 -0.336557 0.373193 6 1 0 -3.471425 -0.742565 0.214942 7 1 0 -5.072083 -1.099503 0.982585 8 6 0 -5.175172 -0.173804 -0.982359 9 1 0 -5.947214 -0.973688 -1.143515 10 1 0 -4.398538 -0.316391 -1.786919 11 8 0 -7.465797 -0.976516 1.466492 12 6 0 -6.652509 -0.199463 2.312879 13 6 0 -7.812319 -0.181865 0.353582 14 8 0 -6.281027 -0.737016 3.344031 15 8 0 -8.538280 -0.710638 -0.473190 16 6 0 -4.375295 0.932093 1.153158 17 1 0 -3.975197 0.850800 2.177056 18 6 0 -5.769181 1.174887 -1.171909 19 1 0 -6.541466 1.283824 -1.949954 20 6 0 -6.444512 1.136378 1.694545 21 1 0 -6.261778 2.001096 2.338272 22 6 0 -7.186982 1.157702 0.495523 23 1 0 -7.624576 2.043152 0.030028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099868 0.000000 3 C 1.397215 2.171626 0.000000 4 H 2.173478 2.512531 1.099779 0.000000 5 C 2.886389 3.983476 2.502736 3.483029 0.000000 6 H 3.542376 4.586136 3.038903 3.873581 1.125255 7 H 3.778422 4.870964 3.375972 4.308257 1.127229 8 C 2.476732 3.450279 2.879532 3.969674 1.519196 9 H 3.403530 4.308889 3.879451 4.979183 2.185211 10 H 2.897865 3.731224 3.359683 4.363276 2.163023 11 O 4.589720 5.481472 4.535844 5.411728 3.216863 12 C 4.212561 5.119250 3.775858 4.478337 2.894188 13 C 3.836060 4.582276 4.191232 5.122646 3.307118 14 O 5.190391 6.125673 4.508989 5.076179 3.482349 15 O 4.588803 5.235602 5.176265 6.151961 4.134292 16 C 2.395502 3.395789 1.396436 2.174683 1.495213 17 H 3.394154 4.305382 2.168418 2.509158 2.224534 18 C 1.394737 2.170056 2.400391 3.402956 2.502031 19 H 2.176105 2.518878 3.398730 4.315231 3.486266 20 C 2.989476 3.774305 2.635517 3.282752 2.768065 21 H 3.274973 3.869761 2.676189 2.949147 3.521194 22 C 2.679799 3.335582 3.020011 3.837072 3.069203 23 H 2.668416 2.960014 3.320521 3.988669 3.935523 6 7 8 9 10 6 H 0.000000 7 H 1.810742 0.000000 8 C 2.158651 2.174523 0.000000 9 H 2.833435 2.302604 1.123314 0.000000 10 H 2.246912 2.955855 1.127301 1.801223 0.000000 11 O 4.192388 2.445231 3.447924 3.019642 4.519792 12 C 3.849103 2.253331 3.611340 3.611582 4.680000 13 C 4.379151 2.957464 2.956238 2.519305 4.031592 14 O 4.205365 2.677568 4.500864 4.506164 5.481545 15 O 5.113469 3.779552 3.443536 2.689267 4.361052 16 C 2.121723 2.154529 2.534412 3.373075 3.194261 17 H 2.577302 2.536455 3.531524 4.271276 4.153872 18 C 3.298433 3.209461 1.485847 2.156125 2.116792 19 H 4.268276 4.054518 2.219837 2.469785 2.679441 20 C 3.815612 2.718384 3.239385 3.571312 4.291519 21 H 4.452221 3.587057 4.115519 4.590330 5.085234 22 C 4.182715 3.131294 2.829209 2.960793 3.893316 23 H 5.004306 4.159191 3.455344 3.645829 4.390451 11 12 13 14 15 11 O 0.000000 12 C 1.407700 0.000000 13 C 1.410715 2.276909 0.000000 14 O 2.232978 1.220752 3.405265 0.000000 15 O 2.232325 3.402883 1.220726 4.434756 0.000000 16 C 3.645843 2.794830 3.700454 3.349279 4.761724 17 H 4.003532 2.879149 4.372066 3.033124 5.503055 18 C 3.803708 3.848747 2.888306 4.930626 3.422181 19 H 4.199479 4.514888 3.011575 5.672556 3.185275 20 C 2.357827 1.486631 2.325262 2.501427 3.534743 21 H 3.328038 2.235123 3.332941 2.917050 4.521093 22 C 2.361229 2.330310 1.485138 3.539027 2.501020 23 H 3.347691 3.344495 2.256244 4.529578 2.944731 16 17 18 19 20 16 C 0.000000 17 H 1.102295 0.000000 18 C 2.721728 3.813001 0.000000 19 H 3.800699 4.879083 1.101656 0.000000 20 C 2.148603 2.532171 2.945185 3.648768 0.000000 21 H 2.471048 2.564688 3.639593 4.356786 1.093395 22 C 2.896372 3.638311 2.188786 2.532381 1.410451 23 H 3.612991 4.398796 2.375085 2.381183 2.232803 21 22 23 21 H 0.000000 22 C 2.227789 0.000000 23 H 2.680854 1.091877 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 -2.389016 0.460169 -0.700401 2 1 0 -3.059215 0.879734 -1.464932 3 6 0 -2.257736 -0.923613 -0.558550 4 1 0 -2.840470 -1.608318 -1.191885 5 6 0 -0.812742 -0.621038 1.462374 6 1 0 -1.373049 -1.033742 2.346641 7 1 0 0.284247 -0.790106 1.659037 8 6 0 -1.090288 0.869629 1.368379 9 1 0 -0.195679 1.461521 1.701803 10 1 0 -1.924699 1.128131 2.080939 11 8 0 2.083899 0.100287 0.263470 12 6 0 1.498945 -1.087176 -0.215466 13 6 0 1.352905 1.184484 -0.265946 14 8 0 2.031734 -2.128342 0.134312 15 8 0 1.749974 2.296526 0.043685 16 6 0 -1.236222 -1.406021 0.262320 17 1 0 -0.979025 -2.477802 0.248565 18 6 0 -1.520349 1.288991 0.009362 19 1 0 -1.421463 2.355852 -0.246905 20 6 0 0.323654 -0.744005 -1.058671 21 1 0 0.025475 -1.422841 -1.862279 22 6 0 0.250821 0.663468 -1.114230 23 1 0 -0.160821 1.250468 -1.937745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315927 0.8784652 0.6712224 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8012059052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001192 0.001828 0.006065 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484871905947E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9990 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 -0.000749167 0.001685474 -0.000013832 2 1 -0.000177988 0.000229850 0.000648868 3 6 -0.000364612 -0.002105874 -0.001698956 4 1 -0.000480729 -0.000132734 -0.000129078 5 6 0.004441262 -0.000606973 0.004411411 6 1 0.000165904 -0.000872789 0.000848452 7 1 0.004296360 -0.000919048 -0.002198046 8 6 0.000141595 -0.000115186 -0.001380319 9 1 -0.000400724 0.000232602 0.001301157 10 1 -0.000709497 0.000012073 -0.000527640 11 8 -0.001422990 -0.000212047 -0.000684914 12 6 0.000076525 -0.002077366 0.002760779 13 6 -0.002226148 -0.000818659 -0.001773191 14 8 -0.000294164 0.000250569 0.000331499 15 8 0.000325089 -0.000032691 -0.000284924 16 6 -0.005420006 0.000206784 -0.002527646 17 1 0.000838710 -0.001950979 -0.000983812 18 6 -0.001671710 0.001304645 0.003077345 19 1 0.002404222 -0.000628907 -0.001965456 20 6 -0.002658424 0.004164514 0.002000696 21 1 0.002718553 0.000554981 -0.001099788 22 6 0.003352065 0.002140389 -0.000951897 23 1 -0.002184128 -0.000308629 0.000839290 ------------------------------------------------------------------- Cartesian Forces: Max 0.005420006 RMS 0.001825977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005000017 RMS 0.001194336 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11035 0.00036 0.00449 0.01001 0.01049 Eigenvalues --- 0.01110 0.01416 0.01588 0.01712 0.02143 Eigenvalues --- 0.02241 0.02747 0.02845 0.03076 0.03638 Eigenvalues --- 0.03715 0.03898 0.04139 0.04199 0.05108 Eigenvalues --- 0.05450 0.05724 0.06068 0.06460 0.06939 Eigenvalues --- 0.07501 0.07831 0.08276 0.09107 0.10086 Eigenvalues --- 0.10574 0.10938 0.11052 0.13657 0.14533 Eigenvalues --- 0.16034 0.16626 0.20250 0.22949 0.25191 Eigenvalues --- 0.29728 0.31674 0.32085 0.34108 0.35522 Eigenvalues --- 0.36952 0.37863 0.40106 0.40370 0.40486 Eigenvalues --- 0.41233 0.41942 0.42997 0.45458 0.47504 Eigenvalues --- 0.48342 0.48971 0.60794 0.66790 0.77611 Eigenvalues --- 0.99045 0.99857 1.12606 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 D52 1 -0.62832 -0.41235 -0.20691 0.18203 -0.16844 R3 D49 D8 D59 A41 1 0.16025 -0.16020 -0.13390 0.12154 0.11558 RFO step: Lambda0=3.046063320D-06 Lambda=-1.43951783D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05665062 RMS(Int)= 0.00179587 Iteration 2 RMS(Cart)= 0.00231713 RMS(Int)= 0.00051133 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00051132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07845 -0.00004 0.00000 -0.00153 -0.00153 2.07692 R2 2.64035 -0.00255 0.00000 -0.02867 -0.02889 2.61146 R3 2.63567 -0.00149 0.00000 0.00337 0.00302 2.63869 R4 2.07828 -0.00036 0.00000 0.00246 0.00246 2.08074 R5 2.63888 -0.00080 0.00000 0.00008 0.00019 2.63907 R6 2.12642 0.00035 0.00000 -0.00364 -0.00364 2.12279 R7 2.13015 -0.00271 0.00000 0.00879 0.00879 2.13894 R8 2.87086 0.00254 0.00000 0.04102 0.04065 2.91152 R9 2.82554 -0.00084 0.00000 -0.01207 -0.01179 2.81375 R10 2.12276 -0.00008 0.00000 -0.00062 -0.00062 2.12213 R11 2.13029 -0.00011 0.00000 -0.00090 -0.00090 2.12939 R12 2.80784 0.00222 0.00000 -0.00044 -0.00107 2.80678 R13 2.66017 0.00173 0.00000 0.01646 0.01653 2.67669 R14 2.66586 0.00029 0.00000 -0.01071 -0.01053 2.65533 R15 2.30689 0.00008 0.00000 -0.00166 -0.00166 2.30522 R16 2.80932 0.00299 0.00000 0.00302 0.00289 2.81221 R17 2.30684 0.00001 0.00000 -0.00016 -0.00016 2.30668 R18 2.80650 0.00158 0.00000 -0.00560 -0.00556 2.80094 R19 2.08304 -0.00047 0.00000 0.00066 0.00066 2.08370 R20 4.06027 0.00189 0.00000 0.02963 0.02995 4.09022 R21 2.08183 -0.00036 0.00000 0.00205 0.00205 2.08388 R22 4.13621 0.00078 0.00000 -0.04385 -0.04379 4.09242 R23 2.06622 0.00025 0.00000 -0.00363 -0.00363 2.06259 R24 2.66537 0.00162 0.00000 -0.01290 -0.01241 2.65295 R25 2.06335 0.00027 0.00000 0.00582 0.00582 2.06917 A1 2.10090 0.00038 0.00000 0.01526 0.01493 2.11583 A2 2.10198 0.00101 0.00000 0.01965 0.01935 2.12133 A3 2.06957 -0.00136 0.00000 -0.04090 -0.04125 2.02832 A4 2.10406 -0.00114 0.00000 -0.01398 -0.01528 2.08878 A5 2.06071 0.00193 0.00000 0.03465 0.03400 2.09471 A6 2.10720 -0.00075 0.00000 -0.03227 -0.03324 2.07396 A7 1.86760 -0.00187 0.00000 -0.01415 -0.01479 1.85281 A8 1.89392 0.00182 0.00000 0.03249 0.03350 1.92742 A9 1.87248 0.00095 0.00000 0.03373 0.03429 1.90678 A10 1.91320 0.00037 0.00000 -0.02343 -0.02312 1.89008 A11 1.91443 0.00197 0.00000 0.03992 0.03787 1.95230 A12 1.99735 -0.00319 0.00000 -0.06464 -0.06440 1.93296 A13 1.93174 -0.00101 0.00000 -0.01498 -0.01498 1.91676 A14 1.89771 0.00034 0.00000 -0.01026 -0.00933 1.88838 A15 1.96753 0.00118 0.00000 0.03076 0.02955 1.99708 A16 1.85567 0.00039 0.00000 0.02049 0.02020 1.87587 A17 1.93187 0.00039 0.00000 -0.01339 -0.01251 1.91936 A18 1.87463 -0.00135 0.00000 -0.01305 -0.01300 1.86163 A19 1.88105 0.00063 0.00000 -0.00006 -0.00063 1.88042 A20 2.02707 0.00041 0.00000 -0.01465 -0.01451 2.01257 A21 1.90367 -0.00048 0.00000 0.00335 0.00248 1.90616 A22 2.35242 0.00008 0.00000 0.01112 0.01126 2.36369 A23 2.02237 0.00016 0.00000 0.00364 0.00360 2.02597 A24 1.90631 -0.00002 0.00000 -0.00896 -0.00959 1.89672 A25 2.35440 -0.00014 0.00000 0.00584 0.00580 2.36021 A26 2.09164 0.00101 0.00000 0.02976 0.03041 2.12205 A27 2.09352 0.00058 0.00000 -0.03510 -0.03575 2.05777 A28 1.63407 -0.00335 0.00000 -0.00403 -0.00423 1.62984 A29 2.04249 -0.00212 0.00000 -0.01207 -0.01300 2.02949 A30 1.69720 0.00500 0.00000 0.00328 0.00229 1.69949 A31 1.69362 0.00002 0.00000 0.05053 0.05168 1.74530 A32 2.06917 -0.00026 0.00000 0.00970 0.00984 2.07900 A33 2.10948 -0.00016 0.00000 -0.00323 -0.00358 2.10590 A34 1.64379 -0.00177 0.00000 -0.02614 -0.02675 1.61704 A35 2.04891 -0.00003 0.00000 -0.00300 -0.00282 2.04609 A36 1.72607 0.00312 0.00000 0.02719 0.02689 1.75296 A37 1.65561 0.00000 0.00000 -0.01024 -0.00951 1.64610 A38 1.72552 0.00099 0.00000 0.06549 0.06578 1.79130 A39 2.08191 0.00011 0.00000 0.00447 0.00486 2.08677 A40 1.86870 -0.00052 0.00000 -0.01504 -0.01496 1.85374 A41 1.63343 -0.00062 0.00000 -0.03147 -0.03130 1.60212 A42 1.86941 -0.00046 0.00000 -0.02504 -0.02550 1.84391 A43 2.18524 0.00053 0.00000 0.01057 0.01012 2.19536 A44 1.77932 0.00115 0.00000 -0.00941 -0.00910 1.77022 A45 1.86425 0.00038 0.00000 0.02175 0.02135 1.88560 A46 2.11994 -0.00138 0.00000 -0.01247 -0.01272 2.10722 A47 1.88257 -0.00081 0.00000 0.02279 0.02182 1.90439 A48 1.49919 -0.00006 0.00000 -0.02884 -0.02880 1.47040 A49 2.19648 0.00083 0.00000 -0.00243 -0.00186 2.19462 D1 -0.02626 0.00039 0.00000 -0.00245 -0.00207 -0.02833 D2 2.95611 0.00061 0.00000 -0.08698 -0.08744 2.86868 D3 -3.01170 0.00006 0.00000 0.03921 0.03989 -2.97181 D4 -0.02933 0.00028 0.00000 -0.04531 -0.04547 -0.07480 D5 2.67884 -0.00062 0.00000 0.07561 0.07588 2.75471 D6 -0.10157 0.00080 0.00000 0.06530 0.06545 -0.03612 D7 -1.81550 0.00192 0.00000 0.09392 0.09336 -1.72215 D8 -0.61901 -0.00035 0.00000 0.03350 0.03334 -0.58567 D9 2.88377 0.00107 0.00000 0.02320 0.02291 2.90669 D10 1.16984 0.00219 0.00000 0.05181 0.05082 1.22066 D11 0.56603 0.00186 0.00000 0.02916 0.02904 0.59507 D12 -2.93771 -0.00027 0.00000 -0.02795 -0.02732 -2.96503 D13 -1.18777 -0.00214 0.00000 0.02266 0.02367 -1.16410 D14 -2.73509 0.00204 0.00000 -0.05377 -0.05396 -2.78905 D15 0.04436 -0.00008 0.00000 -0.11088 -0.11032 -0.06596 D16 1.79430 -0.00196 0.00000 -0.06027 -0.05933 1.73497 D17 1.84992 -0.00002 0.00000 -0.06797 -0.06775 1.78217 D18 -0.18226 -0.00012 0.00000 -0.07822 -0.07826 -0.26052 D19 -2.25893 0.00060 0.00000 -0.07414 -0.07394 -2.33288 D20 -0.18406 0.00099 0.00000 -0.05647 -0.05566 -0.23972 D21 -2.21624 0.00089 0.00000 -0.06672 -0.06618 -2.28242 D22 1.99027 0.00161 0.00000 -0.06264 -0.06186 1.92841 D23 -2.34306 0.00043 0.00000 -0.04350 -0.04336 -2.38642 D24 1.90794 0.00033 0.00000 -0.05375 -0.05387 1.85407 D25 -0.16873 0.00106 0.00000 -0.04967 -0.04956 -0.21828 D26 1.66334 -0.00041 0.00000 0.06063 0.06050 1.72383 D27 -1.12644 0.00114 0.00000 0.12113 0.12080 -1.00564 D28 -2.90214 -0.00113 0.00000 0.06421 0.06356 -2.83858 D29 -2.59715 -0.00107 0.00000 0.08315 0.08401 -2.51314 D30 0.89625 0.00047 0.00000 0.14365 0.14432 1.04057 D31 -0.87944 -0.00179 0.00000 0.08673 0.08707 -0.79237 D32 -0.43881 -0.00138 0.00000 0.03617 0.03590 -0.40291 D33 3.05459 0.00016 0.00000 0.09667 0.09621 -3.13238 D34 1.27890 -0.00210 0.00000 0.03975 0.03896 1.31786 D35 0.69444 0.00023 0.00000 0.03297 0.03336 0.72780 D36 -2.79583 -0.00116 0.00000 0.04275 0.04315 -2.75267 D37 -1.04639 0.00056 0.00000 0.04526 0.04635 -1.00005 D38 2.86870 0.00009 0.00000 0.02593 0.02585 2.89455 D39 -0.62157 -0.00131 0.00000 0.03571 0.03564 -0.58593 D40 1.12787 0.00041 0.00000 0.03822 0.03883 1.16670 D41 -1.39561 -0.00001 0.00000 0.03585 0.03601 -1.35960 D42 1.39730 -0.00140 0.00000 0.04563 0.04580 1.44311 D43 -3.13645 0.00032 0.00000 0.04814 0.04900 -3.08745 D44 3.12032 0.00020 0.00000 0.09440 0.09444 -3.06842 D45 -0.02581 0.00023 0.00000 0.06280 0.06334 0.03753 D46 -3.12445 -0.00023 0.00000 -0.09871 -0.09856 3.06017 D47 0.00447 -0.00045 0.00000 -0.06451 -0.06438 -0.05992 D48 -1.90018 0.00034 0.00000 -0.03149 -0.03081 -1.93100 D49 2.65141 0.00045 0.00000 -0.03455 -0.03481 2.61660 D50 0.03819 0.00008 0.00000 -0.03746 -0.03757 0.00062 D51 1.23566 0.00036 0.00000 -0.07157 -0.07099 1.16467 D52 -0.49593 0.00048 0.00000 -0.07464 -0.07499 -0.57092 D53 -3.10915 0.00011 0.00000 -0.07754 -0.07775 3.09629 D54 1.99252 0.00025 0.00000 0.07053 0.06983 2.06235 D55 0.01948 0.00052 0.00000 0.04150 0.04177 0.06125 D56 -2.67610 0.00057 0.00000 0.02720 0.02727 -2.64883 D57 -1.16518 -0.00003 0.00000 0.11390 0.11336 -1.05182 D58 -3.13822 0.00024 0.00000 0.08487 0.08530 -3.05292 D59 0.44939 0.00029 0.00000 0.07057 0.07080 0.52018 D60 3.04767 0.00041 0.00000 -0.05059 -0.05051 2.99716 D61 -1.13440 0.00055 0.00000 -0.04211 -0.04228 -1.17668 D62 1.10985 0.00071 0.00000 -0.05265 -0.05166 1.05819 D63 0.94091 -0.00075 0.00000 -0.08066 -0.08106 0.85984 D64 3.04203 -0.00060 0.00000 -0.07218 -0.07283 2.96920 D65 -0.99691 -0.00044 0.00000 -0.08272 -0.08222 -1.07912 D66 -1.12737 0.00039 0.00000 -0.07962 -0.07987 -1.20724 D67 0.97375 0.00053 0.00000 -0.07114 -0.07164 0.90211 D68 -3.06518 0.00069 0.00000 -0.08168 -0.08102 3.13698 D69 -2.89503 -0.00175 0.00000 -0.09973 -0.09932 -2.99435 D70 -0.93569 -0.00112 0.00000 -0.07145 -0.07158 -1.00727 D71 1.27085 -0.00039 0.00000 -0.08067 -0.08066 1.19019 D72 -0.80461 -0.00188 0.00000 -0.09085 -0.09090 -0.89550 D73 1.15473 -0.00124 0.00000 -0.06257 -0.06315 1.09158 D74 -2.92192 -0.00051 0.00000 -0.07179 -0.07223 -2.99415 D75 1.26764 -0.00134 0.00000 -0.09127 -0.09110 1.17654 D76 -3.05621 -0.00071 0.00000 -0.06299 -0.06335 -3.11956 D77 -0.84967 0.00003 0.00000 -0.07221 -0.07243 -0.92210 D78 -0.03409 -0.00036 0.00000 -0.00254 -0.00251 -0.03659 D79 -1.93548 -0.00149 0.00000 -0.01133 -0.01177 -1.94725 D80 2.63632 -0.00114 0.00000 0.00970 0.00982 2.64615 D81 1.80303 0.00036 0.00000 0.05474 0.05478 1.85781 D82 -0.09836 -0.00076 0.00000 0.04596 0.04552 -0.05284 D83 -1.80974 -0.00041 0.00000 0.06699 0.06711 -1.74263 D84 -2.60746 -0.00056 0.00000 -0.00255 -0.00268 -2.61014 D85 1.77433 -0.00169 0.00000 -0.01134 -0.01194 1.76239 D86 0.06295 -0.00134 0.00000 0.00969 0.00965 0.07260 Item Value Threshold Converged? Maximum Force 0.005000 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.254991 0.001800 NO RMS Displacement 0.056752 0.001200 NO Predicted change in Energy=-1.002933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.118580 2.295102 -0.714983 2 1 0 -5.344800 3.287266 -1.130148 3 6 0 -4.354049 2.153839 0.427495 4 1 0 -3.939437 3.047136 0.919933 5 6 0 -4.463750 -0.362726 0.406617 6 1 0 -3.440579 -0.809497 0.282565 7 1 0 -5.066057 -1.114951 1.000364 8 6 0 -5.139525 -0.176954 -0.965461 9 1 0 -5.890873 -0.994429 -1.133697 10 1 0 -4.349364 -0.274131 -1.762914 11 8 0 -7.592118 -0.925996 1.472880 12 6 0 -6.703917 -0.211698 2.313830 13 6 0 -7.845210 -0.130010 0.342936 14 8 0 -6.326723 -0.813874 3.305392 15 8 0 -8.528869 -0.639813 -0.530376 16 6 0 -4.347577 0.940061 1.118160 17 1 0 -3.866859 0.913400 2.110141 18 6 0 -5.780213 1.148837 -1.160036 19 1 0 -6.575364 1.218235 -1.920931 20 6 0 -6.421723 1.119036 1.710395 21 1 0 -6.198926 1.968136 2.359017 22 6 0 -7.154149 1.170046 0.513802 23 1 0 -7.543735 2.077330 0.040530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099058 0.000000 3 C 1.381926 2.166217 0.000000 4 H 2.151485 2.497106 1.101080 0.000000 5 C 2.958182 4.057135 2.519042 3.487916 0.000000 6 H 3.667332 4.733422 3.104319 3.940650 1.123331 7 H 3.817543 4.898602 3.394131 4.312623 1.131879 8 C 2.484801 3.474202 2.826640 3.922968 1.540708 9 H 3.404816 4.316379 3.835458 4.935559 2.192782 10 H 2.879376 3.751644 3.270008 4.289116 2.174350 11 O 4.613091 5.438546 4.589478 5.425276 3.352742 12 C 4.239227 5.094206 3.830915 4.495031 2.945950 13 C 3.799325 4.483281 4.172688 5.067766 3.390057 14 O 5.223864 6.120257 4.580509 5.128056 3.475212 15 O 4.503096 5.091166 5.113818 6.062993 4.180900 16 C 2.406448 3.399811 1.396538 2.155375 1.488973 17 H 3.384853 4.280073 2.146472 2.444319 2.210604 18 C 1.396335 2.182512 2.358861 3.364263 2.544071 19 H 2.176274 2.533874 3.365219 4.285265 3.517930 20 C 2.993956 3.732248 2.644226 3.241011 2.780129 21 H 3.274680 3.826737 2.677468 2.887992 3.500803 22 C 2.630438 3.234028 2.969152 3.744702 3.098246 23 H 2.549432 2.769432 3.213984 3.834690 3.946416 6 7 8 9 10 6 H 0.000000 7 H 1.802973 0.000000 8 C 2.200931 2.179381 0.000000 9 H 2.836183 2.291083 1.122984 0.000000 10 H 2.301411 2.975959 1.126823 1.814110 0.000000 11 O 4.320381 2.576813 3.538613 3.113384 4.627175 12 C 3.890087 2.285530 3.633494 3.627554 4.708254 13 C 4.457143 3.020930 3.005800 2.597518 4.083664 14 O 4.179393 2.644444 4.478313 4.464087 5.467083 15 O 5.155614 3.815756 3.448360 2.729244 4.372772 16 C 2.140518 2.180175 2.493266 3.345873 3.126475 17 H 2.547571 2.604590 3.502553 4.273046 4.079656 18 C 3.374916 3.209686 1.485282 2.146283 2.106093 19 H 4.335201 4.031839 2.218357 2.446252 2.684623 20 C 3.826899 2.707891 3.237873 3.582931 4.277787 21 H 4.431182 3.554541 4.095839 4.590288 5.043704 22 C 4.214578 3.133383 2.839249 2.999178 3.890488 23 H 5.022772 4.153412 3.445872 3.680552 4.357268 11 12 13 14 15 11 O 0.000000 12 C 1.416446 0.000000 13 C 1.405142 2.278957 0.000000 14 O 2.229774 1.219872 3.398473 0.000000 15 O 2.229897 3.406353 1.220640 4.426382 0.000000 16 C 3.759659 2.882449 3.738911 3.431806 4.764123 17 H 4.203217 3.058796 4.476494 3.234661 5.578453 18 C 3.810536 3.843440 2.856324 4.908254 3.339289 19 H 4.141192 4.471513 2.924956 5.612997 3.033507 20 C 2.368204 1.488159 2.335888 2.507824 3.543256 21 H 3.332000 2.238020 3.343210 2.941350 4.536367 22 C 2.346282 2.313445 1.482196 3.523287 2.501150 23 H 3.327752 3.333592 2.248262 4.527638 2.946063 16 17 18 19 20 16 C 0.000000 17 H 1.102646 0.000000 18 C 2.699297 3.796105 0.000000 19 H 3.778423 4.866052 1.102743 0.000000 20 C 2.164453 2.594112 2.941394 3.635928 0.000000 21 H 2.454416 2.571565 3.637349 4.361423 1.091477 22 C 2.880102 3.663393 2.165614 2.503046 1.403882 23 H 3.559507 4.376922 2.326686 2.350131 2.228383 21 22 23 21 H 0.000000 22 C 2.225808 0.000000 23 H 2.682503 1.094955 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 -2.361607 0.522104 -0.731388 2 1 0 -2.942171 0.980458 -1.544274 3 6 0 -2.269808 -0.850719 -0.602353 4 1 0 -2.807851 -1.501877 -1.308667 5 6 0 -0.835646 -0.740926 1.465664 6 1 0 -1.359167 -1.205914 2.344063 7 1 0 0.272263 -0.885955 1.646370 8 6 0 -1.122251 0.771782 1.407746 9 1 0 -0.238365 1.342152 1.800832 10 1 0 -1.995144 0.990755 2.085859 11 8 0 2.140834 0.135615 0.195576 12 6 0 1.538498 -1.067314 -0.247675 13 6 0 1.345424 1.203443 -0.253303 14 8 0 2.076890 -2.092450 0.136146 15 8 0 1.679761 2.316056 0.121226 16 6 0 -1.285742 -1.411399 0.214696 17 1 0 -1.131633 -2.501981 0.162651 18 6 0 -1.492694 1.275532 0.060501 19 1 0 -1.342696 2.350360 -0.135174 20 6 0 0.332767 -0.742050 -1.057018 21 1 0 0.025683 -1.414553 -1.859987 22 6 0 0.242094 0.658718 -1.079645 23 1 0 -0.207018 1.257772 -1.878620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2326405 0.8689700 0.6690398 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2516655003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.016074 0.002946 -0.003113 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.459140747984E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9990 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 -0.007841743 -0.004395380 -0.009540294 2 1 0.001395816 -0.000500991 -0.001491638 3 6 0.007017999 0.004129778 0.017658284 4 1 0.002608838 0.000557857 -0.000818153 5 6 -0.010983198 0.003951059 -0.011428364 6 1 -0.000664235 0.001554291 -0.001688941 7 1 0.005692195 0.003555296 -0.000944804 8 6 0.007198374 -0.006605110 0.004311838 9 1 0.000440182 -0.000027435 0.000703140 10 1 -0.000874713 -0.001461098 -0.000285826 11 8 0.003794755 0.000250019 0.003839530 12 6 0.000698178 -0.006709682 -0.000566082 13 6 0.000191031 -0.002372726 -0.000816366 14 8 -0.001021085 0.001637545 0.001991227 15 8 -0.001654086 0.000924307 -0.000609930 16 6 0.002191821 -0.002083601 0.003270800 17 1 -0.001977878 -0.002292118 0.001569119 18 6 -0.004298434 0.000987058 -0.000269910 19 1 0.002741227 -0.001287800 -0.002405365 20 6 -0.000203793 -0.000670362 0.005497676 21 1 0.002438759 0.001038343 -0.000039271 22 6 -0.003183103 0.010210343 -0.011024952 23 1 -0.003706908 -0.000389593 0.003088280 ------------------------------------------------------------------- Cartesian Forces: Max 0.017658284 RMS 0.004591167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014540556 RMS 0.002256448 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11028 0.00178 0.00487 0.01008 0.01049 Eigenvalues --- 0.01145 0.01441 0.01596 0.01707 0.02159 Eigenvalues --- 0.02263 0.02750 0.02846 0.03093 0.03695 Eigenvalues --- 0.03783 0.03905 0.04131 0.04379 0.05118 Eigenvalues --- 0.05671 0.05817 0.06078 0.06470 0.07024 Eigenvalues --- 0.07477 0.07892 0.08465 0.09131 0.10165 Eigenvalues --- 0.10573 0.10721 0.10951 0.13751 0.14599 Eigenvalues --- 0.16095 0.17060 0.20379 0.22955 0.25211 Eigenvalues --- 0.29842 0.32051 0.32139 0.34176 0.35635 Eigenvalues --- 0.37040 0.37881 0.40107 0.40374 0.40496 Eigenvalues --- 0.41265 0.41994 0.43045 0.45494 0.47512 Eigenvalues --- 0.48387 0.48974 0.60976 0.66772 0.78011 Eigenvalues --- 0.99179 0.99871 1.13380 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 D52 1 -0.62502 -0.41589 -0.20468 0.18369 -0.16099 R3 D49 D8 R24 D59 1 0.15790 -0.15536 -0.13470 0.11569 0.11568 RFO step: Lambda0=1.024772895D-04 Lambda=-5.10280727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02744147 RMS(Int)= 0.00056555 Iteration 2 RMS(Cart)= 0.00067274 RMS(Int)= 0.00023504 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07692 -0.00018 0.00000 0.00061 0.00061 2.07753 R2 2.61146 0.01454 0.00000 0.03086 0.03090 2.64236 R3 2.63869 -0.00014 0.00000 -0.00076 -0.00092 2.63777 R4 2.08074 0.00107 0.00000 -0.00135 -0.00135 2.07939 R5 2.63907 -0.00072 0.00000 -0.00152 -0.00133 2.63775 R6 2.12279 -0.00104 0.00000 0.00350 0.00350 2.12629 R7 2.13894 -0.00589 0.00000 -0.00936 -0.00936 2.12958 R8 2.91152 -0.00784 0.00000 -0.04255 -0.04269 2.86883 R9 2.81375 0.00081 0.00000 0.01179 0.01196 2.82571 R10 2.12213 -0.00038 0.00000 0.00076 0.00076 2.12289 R11 2.12939 -0.00029 0.00000 0.00026 0.00026 2.12965 R12 2.80678 0.00356 0.00000 0.00371 0.00340 2.81018 R13 2.67669 -0.00260 0.00000 -0.01897 -0.01901 2.65769 R14 2.65533 0.00385 0.00000 0.01218 0.01221 2.66754 R15 2.30522 0.00049 0.00000 0.00196 0.00196 2.30719 R16 2.81221 0.00332 0.00000 0.00282 0.00277 2.81499 R17 2.30668 0.00098 0.00000 -0.00031 -0.00031 2.30637 R18 2.80094 0.00240 0.00000 0.00838 0.00843 2.80938 R19 2.08370 0.00060 0.00000 -0.00067 -0.00067 2.08303 R20 4.09022 -0.00024 0.00000 -0.03135 -0.03128 4.05894 R21 2.08388 -0.00040 0.00000 -0.00119 -0.00119 2.08269 R22 4.09242 0.00338 0.00000 0.01410 0.01411 4.10652 R23 2.06259 0.00128 0.00000 0.00217 0.00217 2.06476 R24 2.65295 0.00921 0.00000 0.01366 0.01379 2.66674 R25 2.06917 -0.00034 0.00000 -0.00300 -0.00300 2.06616 A1 2.11583 -0.00091 0.00000 -0.01299 -0.01285 2.10298 A2 2.12133 -0.00149 0.00000 -0.01246 -0.01232 2.10900 A3 2.02832 0.00257 0.00000 0.02736 0.02702 2.05535 A4 2.08878 0.00267 0.00000 0.00624 0.00593 2.09471 A5 2.09471 -0.00518 0.00000 -0.02412 -0.02433 2.07038 A6 2.07396 0.00291 0.00000 0.02671 0.02650 2.10046 A7 1.85281 0.00115 0.00000 -0.00166 -0.00217 1.85065 A8 1.92742 -0.00273 0.00000 -0.02352 -0.02319 1.90424 A9 1.90678 -0.00222 0.00000 -0.01806 -0.01799 1.88878 A10 1.89008 -0.00115 0.00000 0.02810 0.02866 1.91874 A11 1.95230 -0.00325 0.00000 -0.03967 -0.04113 1.91118 A12 1.93296 0.00783 0.00000 0.05206 0.05223 1.98518 A13 1.91676 0.00058 0.00000 0.00923 0.00926 1.92602 A14 1.88838 0.00041 0.00000 0.01014 0.01037 1.89876 A15 1.99708 -0.00238 0.00000 -0.02257 -0.02290 1.97418 A16 1.87587 -0.00074 0.00000 -0.01215 -0.01227 1.86361 A17 1.91936 0.00097 0.00000 0.00750 0.00782 1.92718 A18 1.86163 0.00123 0.00000 0.00806 0.00806 1.86969 A19 1.88042 0.00198 0.00000 0.00085 0.00081 1.88123 A20 2.01257 0.00121 0.00000 0.01403 0.01400 2.02657 A21 1.90616 0.00033 0.00000 0.00020 0.00002 1.90618 A22 2.36369 -0.00151 0.00000 -0.01337 -0.01340 2.35028 A23 2.02597 0.00097 0.00000 -0.00337 -0.00341 2.02256 A24 1.89672 0.00024 0.00000 0.00784 0.00788 1.90461 A25 2.36021 -0.00120 0.00000 -0.00425 -0.00429 2.35592 A26 2.12205 -0.00219 0.00000 -0.03241 -0.03209 2.08996 A27 2.05777 0.00047 0.00000 0.02066 0.02071 2.07848 A28 1.62984 0.00151 0.00000 0.01657 0.01650 1.64634 A29 2.02949 0.00155 0.00000 0.01632 0.01606 2.04554 A30 1.69949 -0.00051 0.00000 -0.00400 -0.00400 1.69549 A31 1.74530 -0.00071 0.00000 -0.02597 -0.02582 1.71948 A32 2.07900 -0.00117 0.00000 -0.01753 -0.01794 2.06107 A33 2.10590 0.00101 0.00000 0.01313 0.01288 2.11878 A34 1.61704 -0.00110 0.00000 0.01330 0.01312 1.63016 A35 2.04609 -0.00032 0.00000 -0.00706 -0.00711 2.03898 A36 1.75296 0.00138 0.00000 0.00190 0.00224 1.75520 A37 1.64610 0.00122 0.00000 0.01914 0.01909 1.66518 A38 1.79130 -0.00011 0.00000 -0.02325 -0.02339 1.76791 A39 2.08677 -0.00067 0.00000 -0.00170 -0.00178 2.08499 A40 1.85374 -0.00019 0.00000 0.01103 0.01117 1.86490 A41 1.60212 -0.00098 0.00000 -0.00062 -0.00062 1.60150 A42 1.84391 0.00035 0.00000 0.01279 0.01285 1.85677 A43 2.19536 0.00131 0.00000 -0.00441 -0.00447 2.19089 A44 1.77022 -0.00055 0.00000 -0.01229 -0.01238 1.75784 A45 1.88560 -0.00234 0.00000 -0.01914 -0.01925 1.86635 A46 2.10722 0.00038 0.00000 0.00935 0.00927 2.11649 A47 1.90439 -0.00079 0.00000 -0.00575 -0.00612 1.89827 A48 1.47040 0.00294 0.00000 0.04166 0.04167 1.51206 A49 2.19462 0.00126 0.00000 -0.00140 -0.00159 2.19303 D1 -0.02833 -0.00058 0.00000 -0.00441 -0.00423 -0.03256 D2 2.86868 0.00170 0.00000 0.04059 0.04042 2.90910 D3 -2.97181 -0.00140 0.00000 -0.01377 -0.01353 -2.98534 D4 -0.07480 0.00088 0.00000 0.03123 0.03112 -0.04368 D5 2.75471 -0.00171 0.00000 -0.05062 -0.05069 2.70402 D6 -0.03612 -0.00008 0.00000 -0.01195 -0.01175 -0.04786 D7 -1.72215 -0.00097 0.00000 -0.04383 -0.04393 -1.76607 D8 -0.58567 -0.00082 0.00000 -0.04127 -0.04140 -0.62707 D9 2.90669 0.00082 0.00000 -0.00260 -0.00245 2.90423 D10 1.22066 -0.00007 0.00000 -0.03448 -0.03464 1.18602 D11 0.59507 -0.00151 0.00000 -0.01119 -0.01127 0.58380 D12 -2.96503 -0.00158 0.00000 0.00547 0.00549 -2.95954 D13 -1.16410 -0.00147 0.00000 -0.01124 -0.01091 -1.17501 D14 -2.78905 0.00073 0.00000 0.03066 0.03064 -2.75841 D15 -0.06596 0.00065 0.00000 0.04732 0.04740 -0.01856 D16 1.73497 0.00076 0.00000 0.03060 0.03100 1.76597 D17 1.78217 -0.00047 0.00000 0.02139 0.02144 1.80361 D18 -0.26052 -0.00014 0.00000 0.02505 0.02499 -0.23553 D19 -2.33288 -0.00050 0.00000 0.02187 0.02201 -2.31086 D20 -0.23972 0.00031 0.00000 0.02014 0.02075 -0.21897 D21 -2.28242 0.00063 0.00000 0.02380 0.02430 -2.25812 D22 1.92841 0.00028 0.00000 0.02062 0.02132 1.94974 D23 -2.38642 0.00011 0.00000 0.01753 0.01728 -2.36913 D24 1.85407 0.00044 0.00000 0.02119 0.02083 1.87490 D25 -0.21828 0.00009 0.00000 0.01801 0.01786 -0.20043 D26 1.72383 -0.00102 0.00000 -0.03342 -0.03356 1.69027 D27 -1.00564 -0.00072 0.00000 -0.05105 -0.05135 -1.05698 D28 -2.83858 -0.00004 0.00000 -0.02344 -0.02362 -2.86220 D29 -2.51314 -0.00295 0.00000 -0.07064 -0.06994 -2.58308 D30 1.04057 -0.00265 0.00000 -0.08827 -0.08772 0.95285 D31 -0.79237 -0.00197 0.00000 -0.06066 -0.06000 -0.85237 D32 -0.40291 -0.00120 0.00000 -0.02571 -0.02588 -0.42879 D33 -3.13238 -0.00090 0.00000 -0.04334 -0.04367 3.10713 D34 1.31786 -0.00022 0.00000 -0.01573 -0.01594 1.30192 D35 0.72780 -0.00034 0.00000 0.00359 0.00352 0.73132 D36 -2.75267 -0.00164 0.00000 -0.02964 -0.02951 -2.78219 D37 -1.00005 0.00046 0.00000 -0.00837 -0.00819 -1.00824 D38 2.89455 -0.00058 0.00000 0.00495 0.00484 2.89939 D39 -0.58593 -0.00188 0.00000 -0.02828 -0.02819 -0.61412 D40 1.16670 0.00022 0.00000 -0.00701 -0.00687 1.15983 D41 -1.35960 -0.00027 0.00000 -0.00110 -0.00114 -1.36074 D42 1.44311 -0.00157 0.00000 -0.03433 -0.03417 1.40894 D43 -3.08745 0.00052 0.00000 -0.01306 -0.01285 -3.10030 D44 -3.06842 -0.00067 0.00000 -0.03676 -0.03698 -3.10540 D45 0.03753 0.00003 0.00000 -0.01714 -0.01704 0.02049 D46 3.06017 0.00013 0.00000 0.02292 0.02304 3.08322 D47 -0.05992 0.00003 0.00000 0.01463 0.01466 -0.04526 D48 -1.93100 -0.00044 0.00000 0.00379 0.00392 -1.92708 D49 2.61660 0.00101 0.00000 0.01932 0.01938 2.63598 D50 0.00062 -0.00016 0.00000 0.01250 0.01249 0.01311 D51 1.16467 0.00057 0.00000 0.03001 0.03001 1.19468 D52 -0.57092 0.00202 0.00000 0.04553 0.04548 -0.52544 D53 3.09629 0.00084 0.00000 0.03872 0.03859 3.13488 D54 2.06235 -0.00231 0.00000 -0.02674 -0.02661 2.03574 D55 0.06125 -0.00031 0.00000 -0.00766 -0.00763 0.05362 D56 -2.64883 0.00091 0.00000 0.01704 0.01722 -2.63161 D57 -1.05182 -0.00249 0.00000 -0.03739 -0.03734 -1.08916 D58 -3.05292 -0.00049 0.00000 -0.01831 -0.01837 -3.07128 D59 0.52018 0.00073 0.00000 0.00639 0.00649 0.52667 D60 2.99716 0.00119 0.00000 0.00913 0.00919 3.00635 D61 -1.17668 0.00020 0.00000 0.00323 0.00340 -1.17328 D62 1.05819 0.00132 0.00000 0.00158 0.00175 1.05994 D63 0.85984 0.00321 0.00000 0.03963 0.03942 0.89926 D64 2.96920 0.00222 0.00000 0.03372 0.03362 3.00282 D65 -1.07912 0.00334 0.00000 0.03208 0.03197 -1.04715 D66 -1.20724 0.00190 0.00000 0.02997 0.02980 -1.17744 D67 0.90211 0.00091 0.00000 0.02406 0.02400 0.92611 D68 3.13698 0.00203 0.00000 0.02242 0.02235 -3.12386 D69 -2.99435 0.00154 0.00000 0.04547 0.04563 -2.94872 D70 -1.00727 -0.00164 0.00000 0.01608 0.01630 -0.99097 D71 1.19019 0.00064 0.00000 0.02865 0.02896 1.21915 D72 -0.89550 0.00029 0.00000 0.03092 0.03072 -0.86478 D73 1.09158 -0.00289 0.00000 0.00153 0.00139 1.09297 D74 -2.99415 -0.00061 0.00000 0.01410 0.01405 -2.98010 D75 1.17654 0.00052 0.00000 0.02879 0.02871 1.20525 D76 -3.11956 -0.00266 0.00000 -0.00059 -0.00062 -3.12018 D77 -0.92210 -0.00038 0.00000 0.01197 0.01204 -0.91006 D78 -0.03659 0.00025 0.00000 -0.00291 -0.00286 -0.03945 D79 -1.94725 0.00239 0.00000 0.02324 0.02315 -1.92410 D80 2.64615 -0.00139 0.00000 -0.02617 -0.02602 2.62013 D81 1.85781 0.00019 0.00000 -0.01932 -0.01931 1.83850 D82 -0.05284 0.00233 0.00000 0.00683 0.00670 -0.04614 D83 -1.74263 -0.00145 0.00000 -0.04258 -0.04247 -1.78511 D84 -2.61014 -0.00020 0.00000 -0.01182 -0.01181 -2.62195 D85 1.76239 0.00194 0.00000 0.01433 0.01419 1.77658 D86 0.07260 -0.00184 0.00000 -0.03508 -0.03498 0.03762 Item Value Threshold Converged? Maximum Force 0.014541 0.000450 NO RMS Force 0.002256 0.000300 NO Maximum Displacement 0.130707 0.001800 NO RMS Displacement 0.027414 0.001200 NO Predicted change in Energy=-2.735156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.093432 2.278022 -0.717134 2 1 0 -5.275632 3.265749 -1.164169 3 6 0 -4.342827 2.157938 0.456473 4 1 0 -3.903574 3.052516 0.922941 5 6 0 -4.491875 -0.337641 0.383720 6 1 0 -3.460671 -0.765420 0.243505 7 1 0 -5.059048 -1.089124 1.003032 8 6 0 -5.153478 -0.180677 -0.973603 9 1 0 -5.905400 -0.998813 -1.138702 10 1 0 -4.369115 -0.293189 -1.774950 11 8 0 -7.545195 -0.947958 1.467799 12 6 0 -6.684812 -0.220718 2.309692 13 6 0 -7.831492 -0.142614 0.344378 14 8 0 -6.306338 -0.796213 3.317753 15 8 0 -8.521830 -0.659140 -0.519450 16 6 0 -4.367041 0.943643 1.144413 17 1 0 -3.924680 0.890008 2.152625 18 6 0 -5.786104 1.151588 -1.164052 19 1 0 -6.563052 1.226569 -1.942115 20 6 0 -6.431202 1.119782 1.711587 21 1 0 -6.214049 1.967681 2.365608 22 6 0 -7.170337 1.178484 0.510895 23 1 0 -7.591213 2.083871 0.065264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099383 0.000000 3 C 1.398278 2.173443 0.000000 4 H 2.169204 2.506798 1.100366 0.000000 5 C 2.900938 3.999332 2.501084 3.482817 0.000000 6 H 3.584868 4.639608 3.060976 3.903131 1.125183 7 H 3.781247 4.869147 3.369735 4.300549 1.126925 8 C 2.472769 3.453852 2.858565 3.951287 1.518118 9 H 3.402156 4.310888 3.866691 4.966986 2.180131 10 H 2.873106 3.723019 3.314810 4.323087 2.162615 11 O 4.603480 5.462006 4.574334 5.437101 3.297041 12 C 4.235312 5.119467 3.818025 4.513581 2.920960 13 C 3.805689 4.519411 4.180418 5.096286 3.345539 14 O 5.215589 6.135920 4.557335 5.130410 3.480102 15 O 4.518840 5.134025 5.133461 6.097964 4.142417 16 C 2.402825 3.398127 1.395837 2.170529 1.495301 17 H 3.395303 4.297713 2.158570 2.487772 2.226624 18 C 1.395846 2.174916 2.392048 3.393079 2.507675 19 H 2.183098 2.533950 3.398540 4.314562 3.485117 20 C 3.004968 3.769680 2.648469 3.278159 2.765556 21 H 3.294752 3.876201 2.680013 2.931971 3.494034 22 C 2.651523 3.279088 2.992842 3.788603 3.080417 23 H 2.624643 2.875805 3.272697 3.908012 3.946014 6 7 8 9 10 6 H 0.000000 7 H 1.799021 0.000000 8 C 2.165380 2.177448 0.000000 9 H 2.818097 2.304668 1.123384 0.000000 10 H 2.263279 2.970977 1.126961 1.806346 0.000000 11 O 4.267969 2.533153 3.502782 3.079832 4.586025 12 C 3.867934 2.259335 3.623067 3.619991 4.695956 13 C 4.416123 3.002691 2.985010 2.577292 4.062300 14 O 4.189245 2.645649 4.485945 4.479039 5.471881 15 O 5.119446 3.807059 3.432343 2.710085 4.353762 16 C 2.134020 2.151977 2.523603 3.369317 3.170558 17 H 2.569141 2.554471 3.525566 4.280623 4.125933 18 C 3.326226 3.200884 1.487083 2.153857 2.113867 19 H 4.285992 4.037122 2.214782 2.455668 2.674129 20 C 3.812257 2.695203 3.245615 3.590133 4.290061 21 H 4.422019 3.540437 4.109816 4.601689 5.065524 22 C 4.196652 3.137162 2.849346 3.010292 3.903556 23 H 5.021116 4.166433 3.485681 3.714087 4.406667 11 12 13 14 15 11 O 0.000000 12 C 1.406386 0.000000 13 C 1.411602 2.276716 0.000000 14 O 2.231618 1.220911 3.405032 0.000000 15 O 2.233023 3.401602 1.220477 4.432981 0.000000 16 C 3.712600 2.843531 3.717853 3.392842 4.753906 17 H 4.117674 2.979381 4.427104 3.142159 5.538379 18 C 3.798571 3.841588 2.852006 4.914382 3.343418 19 H 4.161814 4.493031 2.951552 5.641255 3.068662 20 C 2.361348 1.489626 2.328887 2.503277 3.537345 21 H 3.328508 2.239159 3.339886 2.924757 4.533167 22 C 2.361767 2.330059 1.486659 3.538979 2.502999 23 H 3.340840 3.342178 2.256740 4.530394 2.955004 16 17 18 19 20 16 C 0.000000 17 H 1.102294 0.000000 18 C 2.717719 3.812306 0.000000 19 H 3.798575 4.882743 1.102112 0.000000 20 C 2.147899 2.555380 2.947281 3.657640 0.000000 21 H 2.439551 2.539282 3.647965 4.384921 1.092626 22 C 2.883568 3.648670 2.173079 2.527522 1.411180 23 H 3.586080 4.384729 2.374613 2.412810 2.232817 21 22 23 21 H 0.000000 22 C 2.230982 0.000000 23 H 2.683592 1.093366 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 -2.376130 0.487432 -0.704830 2 1 0 -3.006443 0.929632 -1.489564 3 6 0 -2.262811 -0.901021 -0.584261 4 1 0 -2.830609 -1.560241 -1.257936 5 6 0 -0.828366 -0.680830 1.452723 6 1 0 -1.368426 -1.124280 2.334610 7 1 0 0.269008 -0.856946 1.639039 8 6 0 -1.110952 0.809646 1.395191 9 1 0 -0.226198 1.389920 1.772664 10 1 0 -1.971197 1.042910 2.084832 11 8 0 2.119403 0.134338 0.221203 12 6 0 1.534332 -1.065668 -0.221065 13 6 0 1.336312 1.201927 -0.268330 14 8 0 2.073022 -2.095734 0.152298 15 8 0 1.678822 2.319155 0.083884 16 6 0 -1.251395 -1.421652 0.224654 17 1 0 -1.042325 -2.503435 0.191697 18 6 0 -1.498154 1.278403 0.038077 19 1 0 -1.379182 2.354285 -0.169226 20 6 0 0.339502 -0.751051 -1.053161 21 1 0 0.039457 -1.441207 -1.845304 22 6 0 0.238964 0.655421 -1.109348 23 1 0 -0.181882 1.231642 -1.937784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318720 0.8746712 0.6702322 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4940397337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008339 -0.001000 -0.001787 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484913867440E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9990 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 -0.000485053 0.000444805 0.004333233 2 1 0.000960471 -0.000119303 -0.000382711 3 6 -0.003373855 0.003156530 -0.002214426 4 1 0.000864302 -0.000373631 -0.000672288 5 6 0.003224177 -0.000382755 0.005610783 6 1 0.000318486 0.000731518 0.000027029 7 1 0.002977209 -0.000925811 -0.002076184 8 6 -0.000699908 -0.001625978 -0.001481673 9 1 -0.000292633 0.000148455 0.000892547 10 1 -0.000722550 -0.000535139 -0.000609126 11 8 -0.000325571 0.000028948 -0.002475705 12 6 0.001910851 -0.000346886 0.002389354 13 6 -0.000546896 -0.000619355 -0.000737656 14 8 -0.000999701 0.000735796 0.000588846 15 8 -0.000838791 0.000452653 0.000216654 16 6 -0.002429463 -0.002134068 -0.003010162 17 1 -0.000771771 -0.002749183 -0.000156727 18 6 -0.001526554 0.000577492 0.002016107 19 1 0.002028171 0.000187461 -0.001235237 20 6 0.000100491 0.002311808 0.001459951 21 1 0.001296362 0.000703005 -0.000314146 22 6 0.001348400 0.001216158 -0.003395823 23 1 -0.002016175 -0.000882516 0.001227361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005610783 RMS 0.001714432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003966800 RMS 0.000960503 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11144 0.00049 0.00417 0.01022 0.01035 Eigenvalues --- 0.01109 0.01343 0.01597 0.01753 0.02150 Eigenvalues --- 0.02306 0.02762 0.02864 0.03067 0.03707 Eigenvalues --- 0.03804 0.03903 0.04116 0.04495 0.05118 Eigenvalues --- 0.05706 0.05826 0.06222 0.06470 0.07057 Eigenvalues --- 0.07502 0.07925 0.08825 0.09133 0.10021 Eigenvalues --- 0.10584 0.10819 0.10964 0.13834 0.14574 Eigenvalues --- 0.16162 0.17150 0.20593 0.23035 0.25189 Eigenvalues --- 0.30053 0.32056 0.32695 0.34201 0.35915 Eigenvalues --- 0.37099 0.37870 0.40107 0.40374 0.40498 Eigenvalues --- 0.41307 0.42096 0.43061 0.45529 0.47507 Eigenvalues --- 0.48380 0.48989 0.60865 0.66784 0.78059 Eigenvalues --- 0.99184 0.99867 1.13303 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 -0.62323 -0.41570 -0.20322 0.17588 0.15734 D52 D49 D8 D59 D56 1 -0.14985 -0.14957 -0.14471 0.12255 0.11993 RFO step: Lambda0=3.924781853D-05 Lambda=-3.09558396D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06166763 RMS(Int)= 0.00273634 Iteration 2 RMS(Cart)= 0.00336622 RMS(Int)= 0.00092830 Iteration 3 RMS(Cart)= 0.00001078 RMS(Int)= 0.00092826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07753 -0.00011 0.00000 0.00195 0.00195 2.07948 R2 2.64236 -0.00397 0.00000 -0.02978 -0.02997 2.61240 R3 2.63777 -0.00008 0.00000 -0.00248 -0.00290 2.63486 R4 2.07939 -0.00024 0.00000 -0.00281 -0.00281 2.07658 R5 2.63775 0.00188 0.00000 0.00850 0.00876 2.64651 R6 2.12629 0.00001 0.00000 0.00110 0.00110 2.12739 R7 2.12958 -0.00202 0.00000 0.00696 0.00696 2.13654 R8 2.86883 0.00238 0.00000 0.04056 0.04099 2.90982 R9 2.82571 -0.00127 0.00000 -0.02210 -0.02120 2.80451 R10 2.12289 -0.00004 0.00000 -0.00075 -0.00075 2.12214 R11 2.12965 -0.00002 0.00000 -0.00056 -0.00056 2.12909 R12 2.81018 0.00257 0.00000 -0.00129 -0.00191 2.80827 R13 2.65769 0.00214 0.00000 0.01752 0.01728 2.67496 R14 2.66754 -0.00051 0.00000 -0.01705 -0.01734 2.65020 R15 2.30719 -0.00017 0.00000 -0.00187 -0.00187 2.30531 R16 2.81499 0.00052 0.00000 -0.00595 -0.00579 2.80920 R17 2.30637 0.00013 0.00000 0.00158 0.00158 2.30795 R18 2.80938 0.00005 0.00000 -0.00490 -0.00486 2.80452 R19 2.08303 -0.00032 0.00000 -0.00151 -0.00151 2.08152 R20 4.05894 -0.00009 0.00000 0.02263 0.02294 4.08188 R21 2.08269 -0.00054 0.00000 -0.00403 -0.00403 2.07866 R22 4.10652 -0.00061 0.00000 -0.01504 -0.01547 4.09105 R23 2.06476 0.00062 0.00000 0.00245 0.00245 2.06721 R24 2.66674 0.00214 0.00000 -0.01624 -0.01614 2.65060 R25 2.06616 -0.00045 0.00000 -0.00443 -0.00443 2.06173 A1 2.10298 -0.00021 0.00000 -0.00388 -0.00539 2.09758 A2 2.10900 0.00018 0.00000 0.00079 -0.00062 2.10839 A3 2.05535 0.00017 0.00000 0.01818 0.01738 2.07273 A4 2.09471 -0.00025 0.00000 0.01865 0.01640 2.11111 A5 2.07038 0.00038 0.00000 -0.00678 -0.00724 2.06314 A6 2.10046 0.00005 0.00000 0.00651 0.00436 2.10482 A7 1.85065 -0.00087 0.00000 0.01760 0.01777 1.86842 A8 1.90424 0.00111 0.00000 -0.01235 -0.01359 1.89065 A9 1.88878 0.00014 0.00000 -0.01933 -0.01966 1.86912 A10 1.91874 -0.00028 0.00000 0.02313 0.02378 1.94251 A11 1.91118 0.00170 0.00000 0.01496 0.01490 1.92608 A12 1.98518 -0.00175 0.00000 -0.02209 -0.02247 1.96271 A13 1.92602 -0.00026 0.00000 0.00589 0.00644 1.93246 A14 1.89876 0.00034 0.00000 -0.01006 -0.00979 1.88897 A15 1.97418 -0.00002 0.00000 0.01543 0.01391 1.98809 A16 1.86361 -0.00003 0.00000 -0.00965 -0.00987 1.85374 A17 1.92718 0.00069 0.00000 -0.00532 -0.00471 1.92247 A18 1.86969 -0.00075 0.00000 0.00195 0.00217 1.87186 A19 1.88123 0.00099 0.00000 0.00150 -0.00039 1.88084 A20 2.02657 0.00065 0.00000 0.00945 0.00921 2.03579 A21 1.90618 -0.00084 0.00000 -0.00861 -0.01020 1.89598 A22 2.35028 0.00020 0.00000 0.00027 0.00001 2.35030 A23 2.02256 0.00042 0.00000 -0.00013 -0.00003 2.02253 A24 1.90461 -0.00036 0.00000 0.00285 0.00133 1.90594 A25 2.35592 -0.00006 0.00000 -0.00197 -0.00191 2.35401 A26 2.08996 0.00119 0.00000 0.03563 0.03475 2.12471 A27 2.07848 0.00083 0.00000 0.03972 0.03527 2.11375 A28 1.64634 -0.00267 0.00000 -0.04756 -0.04691 1.59943 A29 2.04554 -0.00224 0.00000 -0.02954 -0.03197 2.01358 A30 1.69549 0.00352 0.00000 0.00383 0.00383 1.69932 A31 1.71948 -0.00020 0.00000 -0.07136 -0.07064 1.64884 A32 2.06107 -0.00011 0.00000 0.00950 0.00951 2.07057 A33 2.11878 -0.00017 0.00000 -0.01545 -0.01597 2.10281 A34 1.63016 -0.00151 0.00000 0.02921 0.02971 1.65987 A35 2.03898 -0.00004 0.00000 0.01074 0.01125 2.05023 A36 1.75520 0.00237 0.00000 -0.05030 -0.05147 1.70373 A37 1.66518 0.00005 0.00000 0.00602 0.00693 1.67212 A38 1.76791 0.00015 0.00000 -0.06871 -0.06740 1.70051 A39 2.08499 -0.00004 0.00000 0.01789 0.01602 2.10100 A40 1.86490 -0.00027 0.00000 0.00488 0.00418 1.86909 A41 1.60150 -0.00006 0.00000 -0.02012 -0.01951 1.58199 A42 1.85677 0.00005 0.00000 0.02735 0.02567 1.88244 A43 2.19089 0.00024 0.00000 0.00978 0.01047 2.20136 A44 1.75784 0.00064 0.00000 0.02345 0.02413 1.78197 A45 1.86635 0.00047 0.00000 0.00329 0.00268 1.86903 A46 2.11649 -0.00102 0.00000 -0.01830 -0.01882 2.09768 A47 1.89827 -0.00104 0.00000 -0.02722 -0.02861 1.86966 A48 1.51206 0.00076 0.00000 0.02549 0.02630 1.53836 A49 2.19303 0.00030 0.00000 0.00309 0.00407 2.19710 D1 -0.03256 0.00034 0.00000 0.04119 0.04106 0.00850 D2 2.90910 0.00132 0.00000 0.14484 0.14419 3.05328 D3 -2.98534 -0.00055 0.00000 -0.04781 -0.04695 -3.03229 D4 -0.04368 0.00043 0.00000 0.05585 0.05618 0.01249 D5 2.70402 -0.00098 0.00000 -0.07573 -0.07560 2.62842 D6 -0.04786 -0.00003 0.00000 -0.09219 -0.09232 -0.14018 D7 -1.76607 0.00088 0.00000 -0.11525 -0.11615 -1.88222 D8 -0.62707 -0.00012 0.00000 0.01307 0.01245 -0.61462 D9 2.90423 0.00082 0.00000 -0.00339 -0.00427 2.89997 D10 1.18602 0.00173 0.00000 -0.02645 -0.02810 1.15792 D11 0.58380 0.00095 0.00000 -0.04775 -0.04791 0.53588 D12 -2.95954 -0.00015 0.00000 0.07237 0.07595 -2.88359 D13 -1.17501 -0.00179 0.00000 -0.03049 -0.02919 -1.20420 D14 -2.75841 0.00190 0.00000 0.05768 0.05626 -2.70215 D15 -0.01856 0.00079 0.00000 0.17780 0.18012 0.16156 D16 1.76597 -0.00084 0.00000 0.07495 0.07498 1.84095 D17 1.80361 0.00031 0.00000 0.10339 0.10343 1.90705 D18 -0.23553 0.00030 0.00000 0.11762 0.11745 -0.11809 D19 -2.31086 0.00101 0.00000 0.11234 0.11273 -2.19814 D20 -0.21897 0.00088 0.00000 0.07631 0.07645 -0.14252 D21 -2.25812 0.00087 0.00000 0.09053 0.09047 -2.16765 D22 1.94974 0.00159 0.00000 0.08525 0.08575 2.03548 D23 -2.36913 0.00013 0.00000 0.05501 0.05526 -2.31388 D24 1.87490 0.00011 0.00000 0.06924 0.06927 1.94418 D25 -0.20043 0.00083 0.00000 0.06396 0.06455 -0.13587 D26 1.69027 -0.00036 0.00000 -0.05675 -0.05687 1.63340 D27 -1.05698 0.00004 0.00000 -0.18992 -0.18825 -1.24524 D28 -2.86220 -0.00112 0.00000 -0.10241 -0.10267 -2.96486 D29 -2.58308 -0.00042 0.00000 -0.03851 -0.03883 -2.62191 D30 0.95285 -0.00001 0.00000 -0.17168 -0.17021 0.78264 D31 -0.85237 -0.00118 0.00000 -0.08417 -0.08463 -0.93699 D32 -0.42879 -0.00074 0.00000 -0.01272 -0.01272 -0.44151 D33 3.10713 -0.00033 0.00000 -0.14589 -0.14410 2.96303 D34 1.30192 -0.00150 0.00000 -0.05838 -0.05851 1.24341 D35 0.73132 -0.00033 0.00000 -0.07483 -0.07539 0.65593 D36 -2.78219 -0.00126 0.00000 -0.06500 -0.06526 -2.84745 D37 -1.00824 0.00011 0.00000 -0.08277 -0.08281 -1.09105 D38 2.89939 -0.00014 0.00000 -0.05976 -0.06013 2.83926 D39 -0.61412 -0.00107 0.00000 -0.04992 -0.05001 -0.66412 D40 1.15983 0.00029 0.00000 -0.06769 -0.06755 1.09228 D41 -1.36074 -0.00024 0.00000 -0.07291 -0.07308 -1.43381 D42 1.40894 -0.00117 0.00000 -0.06307 -0.06295 1.34599 D43 -3.10030 0.00020 0.00000 -0.08084 -0.08049 3.10239 D44 -3.10540 -0.00052 0.00000 -0.16367 -0.16322 3.01457 D45 0.02049 -0.00024 0.00000 -0.10481 -0.10416 -0.08367 D46 3.08322 0.00038 0.00000 0.15135 0.15058 -3.04939 D47 -0.04526 0.00013 0.00000 0.10365 0.10318 0.05793 D48 -1.92708 0.00024 0.00000 0.06204 0.06274 -1.86434 D49 2.63598 0.00024 0.00000 0.12205 0.12239 2.75837 D50 0.01311 0.00027 0.00000 0.06601 0.06549 0.07860 D51 1.19468 0.00059 0.00000 0.13643 0.13707 1.33176 D52 -0.52544 0.00059 0.00000 0.19644 0.19672 -0.32872 D53 3.13488 0.00062 0.00000 0.14039 0.13982 -3.00849 D54 2.03574 -0.00069 0.00000 -0.08134 -0.08272 1.95302 D55 0.05362 0.00003 0.00000 -0.06226 -0.06220 -0.00858 D56 -2.63161 0.00039 0.00000 -0.04052 -0.04131 -2.67292 D57 -1.08916 -0.00101 0.00000 -0.14204 -0.14293 -1.23209 D58 -3.07128 -0.00029 0.00000 -0.12297 -0.12241 3.08950 D59 0.52667 0.00006 0.00000 -0.10123 -0.10152 0.42515 D60 3.00635 0.00066 0.00000 0.06473 0.06377 3.07012 D61 -1.17328 0.00063 0.00000 0.06761 0.06793 -1.10535 D62 1.05994 0.00087 0.00000 0.07748 0.07818 1.13812 D63 0.89926 -0.00062 0.00000 0.03681 0.03637 0.93563 D64 3.00282 -0.00065 0.00000 0.03969 0.04053 3.04335 D65 -1.04715 -0.00041 0.00000 0.04956 0.05078 -0.99637 D66 -1.17744 0.00089 0.00000 0.08264 0.08285 -1.09460 D67 0.92611 0.00086 0.00000 0.08552 0.08700 1.01311 D68 -3.12386 0.00111 0.00000 0.09539 0.09726 -3.02660 D69 -2.94872 -0.00098 0.00000 0.07854 0.07892 -2.86980 D70 -0.99097 -0.00053 0.00000 0.08326 0.08230 -0.90867 D71 1.21915 -0.00011 0.00000 0.09137 0.09107 1.31022 D72 -0.86478 -0.00106 0.00000 0.08685 0.08634 -0.77844 D73 1.09297 -0.00061 0.00000 0.09158 0.08972 1.18268 D74 -2.98010 -0.00019 0.00000 0.09969 0.09849 -2.88161 D75 1.20525 -0.00059 0.00000 0.08906 0.08932 1.29457 D76 -3.12018 -0.00014 0.00000 0.09378 0.09270 -3.02748 D77 -0.91006 0.00028 0.00000 0.10189 0.10147 -0.80859 D78 -0.03945 -0.00018 0.00000 -0.00198 -0.00236 -0.04181 D79 -1.92410 -0.00068 0.00000 -0.01851 -0.01864 -1.94273 D80 2.62013 -0.00100 0.00000 -0.03212 -0.03249 2.58764 D81 1.83850 -0.00010 0.00000 -0.06576 -0.06588 1.77262 D82 -0.04614 -0.00060 0.00000 -0.08228 -0.08216 -0.12831 D83 -1.78511 -0.00092 0.00000 -0.09590 -0.09602 -1.88112 D84 -2.62195 -0.00003 0.00000 -0.06536 -0.06543 -2.68738 D85 1.77658 -0.00053 0.00000 -0.08189 -0.08171 1.69488 D86 0.03762 -0.00085 0.00000 -0.09551 -0.09556 -0.05794 Item Value Threshold Converged? Maximum Force 0.003967 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.277096 0.001800 NO RMS Displacement 0.061722 0.001200 NO Predicted change in Energy=-2.733106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.069845 2.294765 -0.677833 2 1 0 -5.152496 3.276257 -1.168503 3 6 0 -4.354476 2.163495 0.497795 4 1 0 -3.866869 3.031607 0.962722 5 6 0 -4.493340 -0.350339 0.389392 6 1 0 -3.450045 -0.723599 0.190486 7 1 0 -5.010417 -1.132388 1.021299 8 6 0 -5.206345 -0.162644 -0.962423 9 1 0 -6.002040 -0.942411 -1.103609 10 1 0 -4.453586 -0.329017 -1.784037 11 8 0 -7.398562 -1.000718 1.419069 12 6 0 -6.632675 -0.193605 2.294116 13 6 0 -7.792812 -0.202338 0.335579 14 8 0 -6.319847 -0.690423 3.363468 15 8 0 -8.549963 -0.727535 -0.465984 16 6 0 -4.365258 0.921103 1.144068 17 1 0 -4.024443 0.818887 2.186511 18 6 0 -5.779238 1.194563 -1.157851 19 1 0 -6.531516 1.318414 -1.950757 20 6 0 -6.448799 1.142558 1.669033 21 1 0 -6.213293 2.014416 2.286339 22 6 0 -7.193594 1.147646 0.480485 23 1 0 -7.682939 2.015651 0.036149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100416 0.000000 3 C 1.382420 2.156762 0.000000 4 H 2.163679 2.500962 1.098879 0.000000 5 C 2.909966 4.001715 2.519999 3.486937 0.000000 6 H 3.533872 4.554562 3.041011 3.856379 1.125766 7 H 3.825697 4.924588 3.401052 4.318563 1.130608 8 C 2.477595 3.445491 2.875559 3.962779 1.539809 9 H 3.395523 4.303847 3.863368 4.962005 2.203583 10 H 2.913364 3.723621 3.380709 4.379807 2.173897 11 O 4.547541 5.480224 4.486362 5.379661 3.150166 12 C 4.179342 5.120606 3.738032 4.452447 2.868674 13 C 3.831067 4.618891 4.176797 5.124913 3.303228 14 O 5.177448 6.134821 4.496622 5.063022 3.506695 15 O 4.614151 5.297798 5.185463 6.172820 4.162947 16 C 2.388035 3.393299 1.400472 2.176121 1.484085 17 H 3.387558 4.308978 2.183725 2.533499 2.194673 18 C 1.394309 2.174021 2.389548 3.395396 2.536576 19 H 2.170271 2.519279 3.383647 4.303920 3.523521 20 C 2.955820 3.779508 2.607738 3.276239 2.773093 21 H 3.189417 3.827985 2.583856 2.879643 3.485500 22 C 2.677292 3.378791 3.015433 3.853434 3.089276 23 H 2.723221 3.073020 3.363575 4.056240 3.987008 6 7 8 9 10 6 H 0.000000 7 H 1.814420 0.000000 8 C 2.174502 2.216742 0.000000 9 H 2.869710 2.352582 1.122987 0.000000 10 H 2.249784 2.970753 1.126666 1.799151 0.000000 11 O 4.144514 2.424623 3.343604 2.884021 4.402721 12 C 3.851660 2.265634 3.555337 3.535950 4.625808 13 C 4.376344 3.012794 2.894166 2.413677 3.957177 14 O 4.278396 2.719502 4.497974 4.485451 5.487290 15 O 5.141996 3.860609 3.427146 2.635270 4.321618 16 C 2.109971 2.155952 2.513810 3.347207 3.185027 17 H 2.587144 2.477364 3.503724 4.223499 4.155370 18 C 3.304920 3.279403 1.486071 2.149242 2.114417 19 H 4.272025 4.141653 2.219552 2.471707 2.656994 20 C 3.828990 2.768372 3.189327 3.497747 4.250894 21 H 4.418695 3.598557 4.038315 4.503243 5.015596 22 C 4.195213 3.202701 2.783523 2.880537 3.849187 23 H 5.044274 4.245355 3.446103 3.588119 4.386259 11 12 13 14 15 11 O 0.000000 12 C 1.415528 0.000000 13 C 1.402424 2.276370 0.000000 14 O 2.245127 1.219920 3.402347 0.000000 15 O 2.225708 3.402826 1.221316 4.431647 0.000000 16 C 3.601383 2.776034 3.696472 3.367963 4.777241 17 H 3.909553 2.799927 4.320816 2.988665 5.468773 18 C 3.752597 3.817256 2.869869 4.928261 3.442391 19 H 4.181611 4.507259 3.021736 5.685176 3.234902 20 C 2.357576 1.486564 2.322330 2.499512 3.531350 21 H 3.353811 2.247510 3.348782 2.913369 4.533608 22 C 2.353384 2.324401 1.484088 3.528955 2.500369 23 H 3.330438 3.329006 2.240805 4.500213 2.920435 16 17 18 19 20 16 C 0.000000 17 H 1.101495 0.000000 18 C 2.715318 3.795418 0.000000 19 H 3.798483 4.863325 1.099982 0.000000 20 C 2.160040 2.500009 2.905562 3.625003 0.000000 21 H 2.432149 2.496060 3.566932 4.305655 1.093922 22 C 2.913957 3.614156 2.164890 2.525560 1.402637 23 H 3.665041 4.409182 2.392467 2.399940 2.225242 21 22 23 21 H 0.000000 22 C 2.230109 0.000000 23 H 2.687604 1.091021 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 -2.381703 0.475791 -0.696311 2 1 0 -3.101333 0.895176 -1.415452 3 6 0 -2.259961 -0.893817 -0.553351 4 1 0 -2.869162 -1.581464 -1.156303 5 6 0 -0.803029 -0.626866 1.485395 6 1 0 -1.402897 -0.998604 2.362504 7 1 0 0.282281 -0.854701 1.705551 8 6 0 -1.039055 0.888227 1.344687 9 1 0 -0.118624 1.462394 1.634926 10 1 0 -1.841338 1.189385 2.076139 11 8 0 2.034682 0.074036 0.310798 12 6 0 1.456720 -1.106068 -0.215544 13 6 0 1.359804 1.167975 -0.250121 14 8 0 2.011845 -2.156897 0.059772 15 8 0 1.807269 2.269909 0.027599 16 6 0 -1.258050 -1.384582 0.293200 17 1 0 -0.956071 -2.443455 0.263441 18 6 0 -1.496520 1.303551 -0.006845 19 1 0 -1.412785 2.369392 -0.265557 20 6 0 0.292787 -0.729093 -1.059950 21 1 0 -0.074987 -1.411655 -1.831648 22 6 0 0.256192 0.672186 -1.109628 23 1 0 -0.098552 1.273319 -1.948152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2332765 0.8859126 0.6757269 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5901061072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.006691 -0.004930 0.012120 Ang= 1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469985668548E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9990 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 -0.003098983 0.005990646 -0.013108900 2 1 -0.002848641 0.000490932 0.001078539 3 6 0.013444120 -0.010205910 0.009412978 4 1 -0.001462570 0.000628686 0.001530379 5 6 -0.001499431 0.002261545 -0.013031892 6 1 -0.000735530 -0.001743647 0.000136184 7 1 0.003901376 0.001659837 -0.005942959 8 6 0.004884538 -0.006502151 0.005508436 9 1 0.000734204 -0.000755070 0.001733366 10 1 -0.000148806 -0.000056006 0.000011639 11 8 0.002143040 -0.002518107 0.008980078 12 6 -0.005335108 -0.000133945 0.001539335 13 6 -0.005920021 -0.000847969 -0.003793881 14 8 0.001208207 -0.001899340 -0.001631524 15 8 0.000896352 -0.000016305 -0.001588459 16 6 -0.009955667 0.005985854 0.006250836 17 1 0.004817844 0.001342862 -0.000258101 18 6 -0.002887072 -0.001736978 0.005381921 19 1 0.001359828 -0.001178644 -0.002685386 20 6 0.003311641 0.002052289 0.009236262 21 1 -0.001186039 -0.000332183 0.000098347 22 6 -0.000584368 0.005933937 -0.008329830 23 1 -0.001038913 0.001579667 -0.000527367 ------------------------------------------------------------------- Cartesian Forces: Max 0.013444120 RMS 0.004791690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011535011 RMS 0.002394295 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10117 0.00105 0.00442 0.00770 0.01068 Eigenvalues --- 0.01164 0.01342 0.01591 0.01735 0.02248 Eigenvalues --- 0.02487 0.02764 0.02888 0.03184 0.03714 Eigenvalues --- 0.03788 0.03916 0.04182 0.04558 0.05084 Eigenvalues --- 0.05648 0.05805 0.06232 0.06404 0.07034 Eigenvalues --- 0.07538 0.08071 0.08877 0.09194 0.10002 Eigenvalues --- 0.10542 0.11108 0.11177 0.13931 0.14603 Eigenvalues --- 0.16108 0.17134 0.20427 0.23208 0.25211 Eigenvalues --- 0.30130 0.32042 0.32997 0.34035 0.35900 Eigenvalues --- 0.36939 0.37845 0.40107 0.40366 0.40507 Eigenvalues --- 0.41357 0.41928 0.43057 0.45518 0.47502 Eigenvalues --- 0.48286 0.48990 0.60778 0.66874 0.77525 Eigenvalues --- 0.98972 0.99873 1.12339 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 D49 1 -0.59747 -0.46136 -0.20608 0.18847 -0.16478 D52 R3 D8 D59 D85 1 -0.15836 0.15194 -0.14094 0.11707 0.11456 RFO step: Lambda0=5.743281195D-05 Lambda=-4.03674474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03916260 RMS(Int)= 0.00081832 Iteration 2 RMS(Cart)= 0.00088445 RMS(Int)= 0.00041016 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00041016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07948 0.00017 0.00000 -0.00086 -0.00086 2.07863 R2 2.61240 0.01154 0.00000 0.01679 0.01653 2.62892 R3 2.63486 0.00187 0.00000 0.00700 0.00677 2.64163 R4 2.07658 0.00050 0.00000 0.00234 0.00234 2.07892 R5 2.64651 -0.00636 0.00000 -0.00968 -0.00970 2.63681 R6 2.12739 -0.00013 0.00000 0.00162 0.00162 2.12901 R7 2.13654 -0.00625 0.00000 -0.00545 -0.00545 2.13109 R8 2.90982 -0.00909 0.00000 -0.03739 -0.03711 2.87270 R9 2.80451 0.00666 0.00000 0.01645 0.01683 2.82134 R10 2.12214 -0.00021 0.00000 0.00058 0.00058 2.12272 R11 2.12909 -0.00010 0.00000 0.00085 0.00085 2.12994 R12 2.80827 0.00386 0.00000 0.00746 0.00731 2.81557 R13 2.67496 -0.00250 0.00000 -0.01438 -0.01446 2.66050 R14 2.65020 0.00654 0.00000 0.01552 0.01548 2.66568 R15 2.30531 -0.00035 0.00000 0.00048 0.00048 2.30579 R16 2.80920 0.00318 0.00000 0.00106 0.00105 2.81025 R17 2.30795 0.00049 0.00000 -0.00125 -0.00125 2.30670 R18 2.80452 0.00481 0.00000 0.00593 0.00598 2.81050 R19 2.08152 0.00112 0.00000 0.00326 0.00326 2.08479 R20 4.08188 0.00544 0.00000 -0.01023 -0.01029 4.07159 R21 2.07866 0.00087 0.00000 0.00219 0.00219 2.08086 R22 4.09105 0.00189 0.00000 0.01975 0.01980 4.11085 R23 2.06721 -0.00046 0.00000 -0.00015 -0.00015 2.06706 R24 2.65060 0.00989 0.00000 0.01156 0.01161 2.66221 R25 2.06173 0.00194 0.00000 0.00374 0.00374 2.06547 A1 2.09758 0.00215 0.00000 0.00967 0.00940 2.10698 A2 2.10839 0.00046 0.00000 -0.00092 -0.00109 2.10730 A3 2.07273 -0.00267 0.00000 -0.01150 -0.01153 2.06120 A4 2.11111 0.00035 0.00000 -0.00836 -0.00893 2.10218 A5 2.06314 0.00025 0.00000 0.00659 0.00654 2.06968 A6 2.10482 -0.00068 0.00000 -0.00249 -0.00302 2.10179 A7 1.86842 -0.00053 0.00000 -0.00919 -0.00920 1.85922 A8 1.89065 -0.00032 0.00000 0.00495 0.00453 1.89518 A9 1.86912 -0.00017 0.00000 0.00175 0.00151 1.87063 A10 1.94251 -0.00369 0.00000 -0.02365 -0.02361 1.91890 A11 1.92608 0.00075 0.00000 -0.00337 -0.00332 1.92276 A12 1.96271 0.00386 0.00000 0.02886 0.02894 1.99166 A13 1.93246 -0.00157 0.00000 -0.00373 -0.00361 1.92884 A14 1.88897 0.00054 0.00000 0.01333 0.01343 1.90240 A15 1.98809 -0.00039 0.00000 -0.01557 -0.01595 1.97214 A16 1.85374 0.00012 0.00000 0.00056 0.00050 1.85424 A17 1.92247 0.00193 0.00000 0.00947 0.00963 1.93210 A18 1.87186 -0.00059 0.00000 -0.00283 -0.00276 1.86910 A19 1.88084 0.00079 0.00000 0.00080 0.00081 1.88165 A20 2.03579 -0.00294 0.00000 -0.01042 -0.01041 2.02538 A21 1.89598 0.00241 0.00000 0.00849 0.00849 1.90447 A22 2.35030 0.00058 0.00000 0.00183 0.00182 2.35211 A23 2.02253 0.00103 0.00000 0.00608 0.00591 2.02845 A24 1.90594 -0.00026 0.00000 -0.00416 -0.00418 1.90176 A25 2.35401 -0.00077 0.00000 -0.00092 -0.00109 2.35292 A26 2.12471 -0.00278 0.00000 -0.03266 -0.03294 2.09176 A27 2.11375 -0.00075 0.00000 -0.02396 -0.02557 2.08818 A28 1.59943 -0.00046 0.00000 0.03537 0.03576 1.63519 A29 2.01358 0.00260 0.00000 0.03731 0.03616 2.04973 A30 1.69932 0.00378 0.00000 0.00408 0.00393 1.70325 A31 1.64884 0.00016 0.00000 0.03115 0.03152 1.68036 A32 2.07057 -0.00038 0.00000 0.00368 0.00364 2.07421 A33 2.10281 -0.00011 0.00000 0.01325 0.01304 2.11585 A34 1.65987 -0.00177 0.00000 -0.01718 -0.01704 1.64283 A35 2.05023 -0.00021 0.00000 -0.01678 -0.01651 2.03372 A36 1.70373 0.00456 0.00000 0.02142 0.02094 1.72467 A37 1.67212 -0.00078 0.00000 -0.00384 -0.00330 1.66882 A38 1.70051 0.00305 0.00000 0.04454 0.04511 1.74562 A39 2.10100 -0.00084 0.00000 -0.01247 -0.01339 2.08762 A40 1.86909 -0.00100 0.00000 -0.00360 -0.00363 1.86546 A41 1.58199 0.00003 0.00000 0.01383 0.01435 1.59634 A42 1.88244 -0.00257 0.00000 -0.01825 -0.01925 1.86318 A43 2.20136 0.00166 0.00000 -0.00309 -0.00290 2.19846 A44 1.78197 0.00123 0.00000 -0.02209 -0.02164 1.76032 A45 1.86903 -0.00189 0.00000 -0.00043 -0.00046 1.86857 A46 2.09768 -0.00036 0.00000 0.01696 0.01630 2.11397 A47 1.86966 0.00056 0.00000 0.02203 0.02119 1.89085 A48 1.53836 -0.00066 0.00000 -0.02717 -0.02666 1.51171 A49 2.19710 0.00180 0.00000 -0.00164 -0.00131 2.19579 D1 0.00850 -0.00038 0.00000 -0.00340 -0.00352 0.00498 D2 3.05328 -0.00136 0.00000 -0.05344 -0.05396 2.99932 D3 -3.03229 0.00014 0.00000 0.02743 0.02779 -3.00450 D4 0.01249 -0.00084 0.00000 -0.02261 -0.02266 -0.01016 D5 2.62842 -0.00087 0.00000 0.02346 0.02345 2.65187 D6 -0.14018 0.00129 0.00000 0.02661 0.02649 -0.11369 D7 -1.88222 0.00331 0.00000 0.03910 0.03857 -1.84365 D8 -0.61462 -0.00129 0.00000 -0.00694 -0.00724 -0.62186 D9 2.89997 0.00087 0.00000 -0.00379 -0.00420 2.89577 D10 1.15792 0.00289 0.00000 0.00870 0.00788 1.16581 D11 0.53588 0.00206 0.00000 0.03297 0.03246 0.56834 D12 -2.88359 -0.00158 0.00000 -0.04564 -0.04390 -2.92749 D13 -1.20420 -0.00174 0.00000 0.01017 0.01100 -1.19320 D14 -2.70215 0.00114 0.00000 -0.01723 -0.01832 -2.72047 D15 0.16156 -0.00250 0.00000 -0.09584 -0.09468 0.06688 D16 1.84095 -0.00266 0.00000 -0.04002 -0.03977 1.80117 D17 1.90705 -0.00164 0.00000 -0.00525 -0.00528 1.90176 D18 -0.11809 -0.00124 0.00000 -0.01163 -0.01172 -0.12981 D19 -2.19814 -0.00062 0.00000 -0.00756 -0.00744 -2.20558 D20 -0.14252 0.00132 0.00000 0.01652 0.01648 -0.12604 D21 -2.16765 0.00173 0.00000 0.01015 0.01004 -2.15761 D22 2.03548 0.00234 0.00000 0.01422 0.01432 2.04980 D23 -2.31388 0.00025 0.00000 0.01733 0.01754 -2.29634 D24 1.94418 0.00065 0.00000 0.01095 0.01110 1.95527 D25 -0.13587 0.00127 0.00000 0.01503 0.01538 -0.12049 D26 1.63340 -0.00171 0.00000 -0.00815 -0.00816 1.62524 D27 -1.24524 0.00217 0.00000 0.07469 0.07548 -1.16975 D28 -2.96486 -0.00041 0.00000 0.03008 0.02960 -2.93526 D29 -2.62191 -0.00204 0.00000 -0.01985 -0.01996 -2.64187 D30 0.78264 0.00185 0.00000 0.06298 0.06368 0.84631 D31 -0.93699 -0.00074 0.00000 0.01837 0.01780 -0.91919 D32 -0.44151 -0.00345 0.00000 -0.03206 -0.03213 -0.47364 D33 2.96303 0.00044 0.00000 0.05078 0.05151 3.01455 D34 1.24341 -0.00215 0.00000 0.00617 0.00563 1.24904 D35 0.65593 0.00112 0.00000 0.00766 0.00765 0.66358 D36 -2.84745 -0.00095 0.00000 0.01087 0.01084 -2.83661 D37 -1.09105 0.00063 0.00000 0.01440 0.01446 -1.07659 D38 2.83926 0.00028 0.00000 -0.00157 -0.00160 2.83765 D39 -0.66412 -0.00179 0.00000 0.00164 0.00158 -0.66254 D40 1.09228 -0.00021 0.00000 0.00517 0.00520 1.09748 D41 -1.43381 0.00109 0.00000 0.00242 0.00244 -1.43138 D42 1.34599 -0.00098 0.00000 0.00563 0.00562 1.35162 D43 3.10239 0.00060 0.00000 0.00916 0.00924 3.11163 D44 3.01457 0.00154 0.00000 0.00860 0.00902 3.02359 D45 -0.08367 0.00054 0.00000 0.01053 0.01083 -0.07283 D46 -3.04939 -0.00062 0.00000 -0.02924 -0.02972 -3.07911 D47 0.05793 -0.00058 0.00000 -0.00496 -0.00520 0.05272 D48 -1.86434 0.00146 0.00000 -0.00904 -0.00845 -1.87279 D49 2.75837 -0.00025 0.00000 -0.04972 -0.04936 2.70901 D50 0.07860 -0.00040 0.00000 -0.01267 -0.01288 0.06573 D51 1.33176 0.00032 0.00000 -0.00623 -0.00578 1.32598 D52 -0.32872 -0.00139 0.00000 -0.04691 -0.04669 -0.37540 D53 -3.00849 -0.00155 0.00000 -0.00986 -0.01020 -3.01869 D54 1.95302 0.00078 0.00000 0.01179 0.01117 1.96419 D55 -0.00858 0.00033 0.00000 -0.00312 -0.00298 -0.01156 D56 -2.67292 0.00064 0.00000 -0.02926 -0.02969 -2.70261 D57 -1.23209 0.00089 0.00000 0.04280 0.04235 -1.18974 D58 3.08950 0.00043 0.00000 0.02789 0.02820 3.11770 D59 0.42515 0.00074 0.00000 0.00174 0.00150 0.42665 D60 3.07012 0.00075 0.00000 -0.05411 -0.05427 3.01585 D61 -1.10535 0.00018 0.00000 -0.06050 -0.06013 -1.16548 D62 1.13812 0.00130 0.00000 -0.06298 -0.06257 1.07555 D63 0.93563 0.00321 0.00000 -0.02748 -0.02780 0.90783 D64 3.04335 0.00265 0.00000 -0.03387 -0.03366 3.00968 D65 -0.99637 0.00376 0.00000 -0.03636 -0.03610 -1.03247 D66 -1.09460 -0.00004 0.00000 -0.07183 -0.07172 -1.16632 D67 1.01311 -0.00061 0.00000 -0.07823 -0.07759 0.93553 D68 -3.02660 0.00051 0.00000 -0.08071 -0.08002 -3.10662 D69 -2.86980 -0.00125 0.00000 -0.05857 -0.05845 -2.92825 D70 -0.90867 -0.00262 0.00000 -0.06046 -0.06082 -0.96949 D71 1.31022 -0.00084 0.00000 -0.06779 -0.06808 1.24214 D72 -0.77844 -0.00119 0.00000 -0.05448 -0.05466 -0.83310 D73 1.18268 -0.00256 0.00000 -0.05637 -0.05703 1.12565 D74 -2.88161 -0.00078 0.00000 -0.06370 -0.06429 -2.94590 D75 1.29457 -0.00070 0.00000 -0.06845 -0.06834 1.22623 D76 -3.02748 -0.00207 0.00000 -0.07034 -0.07071 -3.09820 D77 -0.80859 -0.00029 0.00000 -0.07767 -0.07798 -0.88657 D78 -0.04181 0.00019 0.00000 0.00986 0.00984 -0.03197 D79 -1.94273 -0.00062 0.00000 0.02555 0.02548 -1.91725 D80 2.58764 -0.00099 0.00000 0.04449 0.04436 2.63200 D81 1.77262 0.00219 0.00000 0.05117 0.05123 1.82385 D82 -0.12831 0.00138 0.00000 0.06687 0.06688 -0.06143 D83 -1.88112 0.00100 0.00000 0.08581 0.08576 -1.79536 D84 -2.68738 0.00095 0.00000 0.05287 0.05292 -2.63446 D85 1.69488 0.00013 0.00000 0.06856 0.06857 1.76344 D86 -0.05794 -0.00024 0.00000 0.08750 0.08745 0.02951 Item Value Threshold Converged? Maximum Force 0.011535 0.000450 NO RMS Force 0.002394 0.000300 NO Maximum Displacement 0.138510 0.001800 NO RMS Displacement 0.039157 0.001200 NO Predicted change in Energy=-2.326422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.076996 2.285489 -0.703724 2 1 0 -5.198613 3.263339 -1.192533 3 6 0 -4.349811 2.166341 0.476255 4 1 0 -3.889733 3.051844 0.939368 5 6 0 -4.475142 -0.328523 0.377961 6 1 0 -3.426270 -0.693953 0.189255 7 1 0 -4.982979 -1.119169 1.001453 8 6 0 -5.186196 -0.185733 -0.958052 9 1 0 -5.968098 -0.983681 -1.075107 10 1 0 -4.442318 -0.349026 -1.788934 11 8 0 -7.453597 -0.990908 1.412485 12 6 0 -6.665844 -0.226583 2.294171 13 6 0 -7.821512 -0.160997 0.332799 14 8 0 -6.369807 -0.762401 3.349672 15 8 0 -8.569204 -0.654432 -0.496342 16 6 0 -4.366303 0.944626 1.150139 17 1 0 -3.971688 0.883344 2.178546 18 6 0 -5.778916 1.166176 -1.160388 19 1 0 -6.545589 1.254421 -1.945844 20 6 0 -6.441119 1.119782 1.703977 21 1 0 -6.223515 1.967868 2.359635 22 6 0 -7.178746 1.169119 0.504755 23 1 0 -7.610404 2.067400 0.055964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099961 0.000000 3 C 1.391167 2.169959 0.000000 4 H 2.167174 2.510557 1.100119 0.000000 5 C 2.892288 3.986393 2.499943 3.476314 0.000000 6 H 3.521276 4.550900 3.019367 3.848176 1.126624 7 H 3.808959 4.905756 3.386932 4.312353 1.127724 8 C 2.486674 3.457055 2.879067 3.970254 1.520170 9 H 3.408733 4.317762 3.866292 4.966203 2.183931 10 H 2.919104 3.738563 3.386253 4.394871 2.167240 11 O 4.567423 5.474457 4.525287 5.410065 3.221830 12 C 4.221649 5.146788 3.794062 4.504483 2.912289 13 C 3.819954 4.575185 4.182079 5.113625 3.350866 14 O 5.233643 6.181416 4.573230 5.148670 3.550926 15 O 4.569646 5.214834 5.167783 6.139641 4.199044 16 C 2.395789 3.399600 1.395341 2.170693 1.492988 17 H 3.390457 4.305101 2.164914 2.498934 2.228047 18 C 1.397890 2.176207 2.391918 3.396134 2.510074 19 H 2.182368 2.533293 3.394054 4.313786 3.491780 20 C 3.002786 3.811617 2.641240 3.290449 2.778664 21 H 3.286268 3.917469 2.664071 2.939167 3.501036 22 C 2.669094 3.344768 2.999689 3.814597 3.093297 23 H 2.653836 2.967448 3.289057 3.948788 3.959039 6 7 8 9 10 6 H 0.000000 7 H 1.806604 0.000000 8 C 2.161467 2.179967 0.000000 9 H 2.853672 2.302372 1.123296 0.000000 10 H 2.250457 2.944774 1.127113 1.800095 0.000000 11 O 4.219460 2.507858 3.377700 2.897391 4.441722 12 C 3.891522 2.302144 3.573231 3.523078 4.650893 13 C 4.429764 3.069603 2.934587 2.468634 3.994504 14 O 4.319414 2.750402 4.504438 4.448483 5.503759 15 O 5.188582 3.914126 3.446389 2.684982 4.335350 16 C 2.119411 2.159085 2.528716 3.351990 3.212081 17 H 2.596657 2.533440 3.529334 4.249434 4.181044 18 C 3.288854 3.244977 1.489938 2.159849 2.115987 19 H 4.252642 4.094171 2.213080 2.469975 2.649417 20 C 3.830579 2.762719 3.219564 3.517330 4.284043 21 H 4.429495 3.593521 4.089141 4.535894 5.074572 22 C 4.201388 3.210041 2.818809 2.931924 3.879924 23 H 5.014959 4.236925 3.461447 3.644939 4.390846 11 12 13 14 15 11 O 0.000000 12 C 1.407876 0.000000 13 C 1.410615 2.277466 0.000000 14 O 2.231481 1.220173 3.401567 0.000000 15 O 2.236385 3.404819 1.220654 4.431797 0.000000 16 C 3.653286 2.822841 3.718726 3.430148 4.788765 17 H 4.027823 2.916124 4.395290 3.135440 5.536871 18 C 3.751966 3.828890 2.857131 4.940568 3.397246 19 H 4.140574 4.492834 2.970454 5.669299 3.136844 20 C 2.359045 1.487122 2.329380 2.501203 3.538077 21 H 3.341339 2.239544 3.345703 2.907911 4.531591 22 C 2.359074 2.326598 1.487254 3.532521 2.502180 23 H 3.349326 3.341275 2.255428 4.516123 2.938147 16 17 18 19 20 16 C 0.000000 17 H 1.103221 0.000000 18 C 2.717186 3.807171 0.000000 19 H 3.798733 4.875783 1.101143 0.000000 20 C 2.154594 2.525709 2.940281 3.653797 0.000000 21 H 2.441135 2.505935 3.637436 4.376058 1.093841 22 C 2.894263 3.628838 2.175371 2.532509 1.408780 23 H 3.603059 4.375797 2.376145 2.408734 2.231850 21 22 23 21 H 0.000000 22 C 2.234065 0.000000 23 H 2.690775 1.093001 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 -2.383289 0.491274 -0.699504 2 1 0 -3.067602 0.937670 -1.435956 3 6 0 -2.268073 -0.890161 -0.582427 4 1 0 -2.858107 -1.555634 -1.229935 5 6 0 -0.850231 -0.663715 1.464072 6 1 0 -1.460940 -1.064410 2.321837 7 1 0 0.228323 -0.886648 1.706525 8 6 0 -1.062571 0.839120 1.378536 9 1 0 -0.136899 1.386569 1.702920 10 1 0 -1.874442 1.136732 2.101500 11 8 0 2.055574 0.107537 0.305775 12 6 0 1.501832 -1.083468 -0.201170 13 6 0 1.346803 1.187952 -0.260072 14 8 0 2.086581 -2.113470 0.092062 15 8 0 1.747904 2.304868 0.025607 16 6 0 -1.267267 -1.409320 0.239667 17 1 0 -1.025209 -2.484607 0.192093 18 6 0 -1.494182 1.289899 0.025605 19 1 0 -1.380661 2.362798 -0.194661 20 6 0 0.327551 -0.751484 -1.051101 21 1 0 0.015599 -1.445539 -1.836888 22 6 0 0.249090 0.653891 -1.109620 23 1 0 -0.158514 1.237657 -1.938912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2320293 0.8749683 0.6699653 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6127701991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.004075 0.003756 -0.006553 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490151088613E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9990 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 -0.002905668 -0.001525732 -0.005628527 2 1 -0.001240849 0.000000269 0.001138777 3 6 0.004143317 0.000482308 0.002129807 4 1 -0.000486938 0.000136246 0.000136390 5 6 0.004748000 -0.001203803 0.003289386 6 1 -0.000233954 -0.000501634 0.000607341 7 1 0.002838900 0.000714392 -0.001922807 8 6 -0.000044607 0.001926913 -0.001160085 9 1 -0.000403042 0.000372659 0.000974302 10 1 -0.000321410 -0.000169901 -0.000043661 11 8 -0.002713345 -0.000557733 -0.001202481 12 6 -0.002624052 0.000229832 0.003156263 13 6 -0.000062373 0.000080505 -0.000793603 14 8 0.002381342 -0.001026819 0.000073168 15 8 0.000730799 -0.000273663 0.000303751 16 6 -0.006487996 -0.001145101 0.000599546 17 1 0.001347449 -0.002474695 -0.001778473 18 6 -0.000890238 -0.000556084 0.003855747 19 1 0.001849891 0.000402793 -0.001823562 20 6 0.001177651 0.002510231 0.001893367 21 1 0.000564033 0.000146164 -0.000976659 22 6 0.000590240 0.002928299 -0.004043421 23 1 -0.001957150 -0.000495448 0.001215436 ------------------------------------------------------------------- Cartesian Forces: Max 0.006487996 RMS 0.002003357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003327448 RMS 0.000981060 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 28 29 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09916 0.00153 0.00542 0.00695 0.01071 Eigenvalues --- 0.01153 0.01355 0.01578 0.01902 0.02259 Eigenvalues --- 0.02515 0.02766 0.02927 0.03241 0.03734 Eigenvalues --- 0.03822 0.03922 0.04185 0.04593 0.05084 Eigenvalues --- 0.05711 0.05848 0.06220 0.06422 0.07043 Eigenvalues --- 0.07526 0.08067 0.08860 0.09239 0.10043 Eigenvalues --- 0.10588 0.11030 0.11060 0.13913 0.14633 Eigenvalues --- 0.16120 0.17132 0.20507 0.23241 0.25221 Eigenvalues --- 0.30095 0.32019 0.33009 0.34078 0.35865 Eigenvalues --- 0.36989 0.37857 0.40107 0.40372 0.40503 Eigenvalues --- 0.41356 0.41946 0.43056 0.45522 0.47504 Eigenvalues --- 0.48325 0.49004 0.60848 0.66848 0.77688 Eigenvalues --- 0.99035 0.99875 1.12596 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 D49 1 -0.61014 -0.44874 -0.20728 0.18657 -0.15496 R3 D8 D52 D5 D59 1 0.15333 -0.14334 -0.13947 -0.11715 0.11508 RFO step: Lambda0=2.223507929D-05 Lambda=-1.46260060D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05767320 RMS(Int)= 0.00133163 Iteration 2 RMS(Cart)= 0.00178053 RMS(Int)= 0.00043160 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00043160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07863 -0.00037 0.00000 -0.00137 -0.00137 2.07725 R2 2.62892 0.00292 0.00000 0.01732 0.01770 2.64662 R3 2.64163 -0.00333 0.00000 -0.00330 -0.00332 2.63831 R4 2.07892 -0.00004 0.00000 -0.00178 -0.00178 2.07715 R5 2.63681 0.00081 0.00000 0.00766 0.00803 2.64484 R6 2.12901 -0.00016 0.00000 -0.00138 -0.00138 2.12763 R7 2.13109 -0.00284 0.00000 -0.01078 -0.01078 2.12031 R8 2.87270 0.00214 0.00000 0.01222 0.01214 2.88484 R9 2.82134 -0.00124 0.00000 0.00040 0.00040 2.82174 R10 2.12272 -0.00009 0.00000 0.00317 0.00317 2.12589 R11 2.12994 -0.00016 0.00000 -0.00065 -0.00065 2.12928 R12 2.81557 0.00014 0.00000 -0.01345 -0.01351 2.80206 R13 2.66050 0.00200 0.00000 0.00293 0.00281 2.66331 R14 2.66568 -0.00022 0.00000 -0.01235 -0.01249 2.65318 R15 2.30579 0.00109 0.00000 0.00036 0.00036 2.30616 R16 2.81025 0.00226 0.00000 0.02244 0.02250 2.83276 R17 2.30670 -0.00054 0.00000 0.00049 0.00049 2.30719 R18 2.81050 0.00042 0.00000 -0.00568 -0.00566 2.80485 R19 2.08479 -0.00104 0.00000 -0.00077 -0.00077 2.08402 R20 4.07159 0.00119 0.00000 -0.08334 -0.08334 3.98826 R21 2.08086 0.00005 0.00000 0.00176 0.00176 2.08262 R22 4.11085 0.00034 0.00000 0.02340 0.02321 4.13407 R23 2.06706 -0.00036 0.00000 -0.00181 -0.00181 2.06525 R24 2.66221 0.00308 0.00000 0.00225 0.00211 2.66432 R25 2.06547 -0.00013 0.00000 -0.00204 -0.00204 2.06343 A1 2.10698 0.00013 0.00000 -0.00007 -0.00062 2.10636 A2 2.10730 -0.00001 0.00000 -0.00462 -0.00501 2.10229 A3 2.06120 -0.00014 0.00000 -0.00243 -0.00322 2.05798 A4 2.10218 0.00009 0.00000 0.00554 0.00530 2.10748 A5 2.06968 -0.00038 0.00000 -0.01286 -0.01276 2.05692 A6 2.10179 0.00028 0.00000 0.00415 0.00396 2.10575 A7 1.85922 -0.00106 0.00000 0.00103 0.00089 1.86010 A8 1.89518 0.00127 0.00000 0.00975 0.00995 1.90513 A9 1.87063 0.00071 0.00000 0.00749 0.00751 1.87814 A10 1.91890 0.00014 0.00000 0.01261 0.01238 1.93128 A11 1.92276 0.00094 0.00000 0.00084 0.00104 1.92380 A12 1.99166 -0.00195 0.00000 -0.02975 -0.02996 1.96170 A13 1.92884 -0.00085 0.00000 -0.00423 -0.00403 1.92481 A14 1.90240 -0.00019 0.00000 -0.01061 -0.01082 1.89158 A15 1.97214 0.00153 0.00000 0.02354 0.02317 1.99531 A16 1.85424 0.00045 0.00000 0.00090 0.00090 1.85514 A17 1.93210 -0.00025 0.00000 -0.02473 -0.02461 1.90749 A18 1.86910 -0.00074 0.00000 0.01454 0.01470 1.88380 A19 1.88165 0.00032 0.00000 -0.00344 -0.00351 1.87814 A20 2.02538 0.00057 0.00000 -0.00238 -0.00261 2.02277 A21 1.90447 -0.00047 0.00000 0.00024 0.00016 1.90463 A22 2.35211 -0.00006 0.00000 0.00379 0.00355 2.35566 A23 2.02845 -0.00089 0.00000 -0.01294 -0.01306 2.01538 A24 1.90176 0.00089 0.00000 0.01053 0.01050 1.91226 A25 2.35292 0.00000 0.00000 0.00266 0.00253 2.35546 A26 2.09176 0.00054 0.00000 0.01629 0.01561 2.10737 A27 2.08818 0.00073 0.00000 -0.00742 -0.00858 2.07960 A28 1.63519 -0.00213 0.00000 0.02349 0.02275 1.65793 A29 2.04973 -0.00179 0.00000 -0.03314 -0.03387 2.01586 A30 1.70325 0.00332 0.00000 0.01416 0.01381 1.71706 A31 1.68036 0.00042 0.00000 0.03282 0.03379 1.71415 A32 2.07421 -0.00034 0.00000 -0.00201 -0.00196 2.07225 A33 2.11585 -0.00058 0.00000 0.00962 0.00976 2.12561 A34 1.64283 -0.00103 0.00000 -0.02062 -0.02108 1.62175 A35 2.03372 0.00052 0.00000 -0.00546 -0.00559 2.02813 A36 1.72467 0.00222 0.00000 0.00991 0.00959 1.73426 A37 1.66882 -0.00005 0.00000 0.00574 0.00639 1.67521 A38 1.74562 0.00030 0.00000 0.05725 0.05785 1.80347 A39 2.08762 0.00004 0.00000 -0.01071 -0.01058 2.07703 A40 1.86546 -0.00042 0.00000 -0.00971 -0.00984 1.85562 A41 1.59634 -0.00027 0.00000 -0.03393 -0.03301 1.56333 A42 1.86318 -0.00001 0.00000 0.01015 0.00833 1.87152 A43 2.19846 0.00040 0.00000 0.00632 0.00615 2.20461 A44 1.76032 0.00054 0.00000 -0.05569 -0.05508 1.70525 A45 1.86857 -0.00030 0.00000 0.00161 0.00142 1.86999 A46 2.11397 -0.00074 0.00000 0.01546 0.01524 2.12922 A47 1.89085 -0.00077 0.00000 -0.00604 -0.00820 1.88264 A48 1.51171 0.00049 0.00000 0.02001 0.02110 1.53281 A49 2.19579 0.00089 0.00000 0.00121 0.00096 2.19674 D1 0.00498 0.00001 0.00000 -0.00266 -0.00280 0.00218 D2 2.99932 -0.00005 0.00000 -0.02666 -0.02719 2.97213 D3 -3.00450 0.00018 0.00000 0.05834 0.05867 -2.94583 D4 -0.01016 0.00011 0.00000 0.03434 0.03427 0.02411 D5 2.65187 -0.00003 0.00000 0.04219 0.04220 2.69407 D6 -0.11369 0.00107 0.00000 0.03684 0.03662 -0.07707 D7 -1.84365 0.00187 0.00000 0.04132 0.04079 -1.80287 D8 -0.62186 -0.00018 0.00000 -0.01847 -0.01877 -0.64062 D9 2.89577 0.00092 0.00000 -0.02382 -0.02435 2.87142 D10 1.16581 0.00172 0.00000 -0.01934 -0.02018 1.14562 D11 0.56834 0.00141 0.00000 0.00746 0.00796 0.57631 D12 -2.92749 -0.00064 0.00000 -0.07668 -0.07643 -3.00392 D13 -1.19320 -0.00129 0.00000 -0.02595 -0.02535 -1.21854 D14 -2.72047 0.00133 0.00000 -0.01641 -0.01629 -2.73676 D15 0.06688 -0.00072 0.00000 -0.10055 -0.10068 -0.03380 D16 1.80117 -0.00137 0.00000 -0.04982 -0.04960 1.75158 D17 1.90176 -0.00003 0.00000 0.07032 0.07039 1.97215 D18 -0.12981 0.00003 0.00000 0.07789 0.07785 -0.05196 D19 -2.20558 0.00012 0.00000 0.05203 0.05198 -2.15359 D20 -0.12604 0.00044 0.00000 0.05656 0.05648 -0.06956 D21 -2.15761 0.00050 0.00000 0.06413 0.06394 -2.09367 D22 2.04980 0.00059 0.00000 0.03827 0.03808 2.08788 D23 -2.29634 0.00053 0.00000 0.06767 0.06768 -2.22866 D24 1.95527 0.00058 0.00000 0.07524 0.07514 2.03041 D25 -0.12049 0.00068 0.00000 0.04938 0.04927 -0.07122 D26 1.62524 -0.00045 0.00000 -0.05130 -0.05104 1.57421 D27 -1.16975 0.00106 0.00000 0.02619 0.02585 -1.14391 D28 -2.93526 -0.00084 0.00000 -0.01158 -0.01179 -2.94705 D29 -2.64187 -0.00083 0.00000 -0.04549 -0.04524 -2.68712 D30 0.84631 0.00069 0.00000 0.03199 0.03164 0.87795 D31 -0.91919 -0.00121 0.00000 -0.00578 -0.00599 -0.92519 D32 -0.47364 -0.00135 0.00000 -0.05038 -0.05021 -0.52385 D33 3.01455 0.00017 0.00000 0.02710 0.02667 3.04122 D34 1.24904 -0.00174 0.00000 -0.01066 -0.01096 1.23808 D35 0.66358 0.00042 0.00000 -0.02004 -0.02016 0.64343 D36 -2.83661 -0.00086 0.00000 -0.01176 -0.01164 -2.84825 D37 -1.07659 0.00041 0.00000 -0.00124 -0.00062 -1.07722 D38 2.83765 0.00025 0.00000 -0.02713 -0.02750 2.81015 D39 -0.66254 -0.00102 0.00000 -0.01885 -0.01899 -0.68152 D40 1.09748 0.00024 0.00000 -0.00833 -0.00797 1.08951 D41 -1.43138 0.00023 0.00000 -0.03072 -0.03116 -1.46253 D42 1.35162 -0.00104 0.00000 -0.02244 -0.02264 1.32898 D43 3.11163 0.00023 0.00000 -0.01191 -0.01162 3.10001 D44 3.02359 0.00113 0.00000 0.02582 0.02621 3.04980 D45 -0.07283 0.00037 0.00000 -0.00485 -0.00453 -0.07736 D46 -3.07911 -0.00043 0.00000 -0.03552 -0.03581 -3.11493 D47 0.05272 -0.00055 0.00000 -0.01392 -0.01430 0.03842 D48 -1.87279 -0.00002 0.00000 -0.00786 -0.00674 -1.87953 D49 2.70901 0.00011 0.00000 0.00065 0.00093 2.70994 D50 0.06573 -0.00004 0.00000 0.02273 0.02244 0.08817 D51 1.32598 -0.00101 0.00000 -0.04643 -0.04557 1.28041 D52 -0.37540 -0.00088 0.00000 -0.03791 -0.03790 -0.41330 D53 -3.01869 -0.00103 0.00000 -0.01583 -0.01639 -3.03507 D54 1.96419 -0.00017 0.00000 -0.00075 -0.00162 1.96257 D55 -0.01156 0.00056 0.00000 0.02851 0.02891 0.01736 D56 -2.70261 0.00059 0.00000 -0.00771 -0.00788 -2.71049 D57 -1.18974 -0.00033 0.00000 0.02645 0.02572 -1.16403 D58 3.11770 0.00040 0.00000 0.05571 0.05625 -3.10924 D59 0.42665 0.00042 0.00000 0.01949 0.01945 0.44610 D60 3.01585 0.00034 0.00000 -0.05910 -0.05872 2.95713 D61 -1.16548 0.00036 0.00000 -0.06989 -0.07014 -1.23563 D62 1.07555 0.00068 0.00000 -0.07403 -0.07451 1.00104 D63 0.90783 -0.00031 0.00000 -0.08245 -0.08193 0.82590 D64 3.00968 -0.00029 0.00000 -0.09325 -0.09335 2.91633 D65 -1.03247 0.00003 0.00000 -0.09739 -0.09772 -1.13018 D66 -1.16632 0.00078 0.00000 -0.05818 -0.05763 -1.22395 D67 0.93553 0.00081 0.00000 -0.06897 -0.06905 0.86648 D68 -3.10662 0.00113 0.00000 -0.07311 -0.07341 3.10315 D69 -2.92825 -0.00105 0.00000 -0.06808 -0.06830 -2.99655 D70 -0.96949 -0.00141 0.00000 -0.09266 -0.09216 -1.06165 D71 1.24214 -0.00041 0.00000 -0.08502 -0.08480 1.15734 D72 -0.83310 -0.00124 0.00000 -0.07298 -0.07338 -0.90648 D73 1.12565 -0.00160 0.00000 -0.09756 -0.09724 1.02841 D74 -2.94590 -0.00060 0.00000 -0.08992 -0.08988 -3.03578 D75 1.22623 -0.00029 0.00000 -0.07537 -0.07573 1.15050 D76 -3.09820 -0.00065 0.00000 -0.09996 -0.09959 3.08540 D77 -0.88657 0.00035 0.00000 -0.09231 -0.09223 -0.97880 D78 -0.03197 -0.00033 0.00000 -0.03031 -0.03016 -0.06213 D79 -1.91725 -0.00048 0.00000 0.03494 0.03492 -1.88233 D80 2.63200 -0.00092 0.00000 0.01283 0.01320 2.64520 D81 1.82385 -0.00017 0.00000 0.03400 0.03422 1.85808 D82 -0.06143 -0.00031 0.00000 0.09925 0.09931 0.03788 D83 -1.79536 -0.00076 0.00000 0.07714 0.07759 -1.71777 D84 -2.63446 -0.00034 0.00000 0.00035 0.00015 -2.63431 D85 1.76344 -0.00049 0.00000 0.06560 0.06524 1.82868 D86 0.02951 -0.00093 0.00000 0.04349 0.04351 0.07302 Item Value Threshold Converged? Maximum Force 0.003327 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.217741 0.001800 NO RMS Displacement 0.057778 0.001200 NO Predicted change in Energy=-9.065008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090687 2.265654 -0.744382 2 1 0 -5.252568 3.232223 -1.242232 3 6 0 -4.375062 2.191593 0.457236 4 1 0 -3.964985 3.098359 0.923933 5 6 0 -4.435048 -0.322180 0.406921 6 1 0 -3.375533 -0.644425 0.203883 7 1 0 -4.893537 -1.117630 1.051880 8 6 0 -5.185212 -0.204015 -0.917381 9 1 0 -5.986819 -0.990573 -0.983050 10 1 0 -4.462868 -0.418143 -1.755219 11 8 0 -7.510959 -0.974323 1.346161 12 6 0 -6.694780 -0.276126 2.258676 13 6 0 -7.839393 -0.089388 0.306811 14 8 0 -6.400567 -0.877625 3.278935 15 8 0 -8.573763 -0.542984 -0.556657 16 6 0 -4.379189 0.973647 1.146762 17 1 0 -3.935673 0.925795 2.155328 18 6 0 -5.786008 1.129331 -1.162102 19 1 0 -6.561032 1.177749 -1.944125 20 6 0 -6.408356 1.091148 1.714971 21 1 0 -6.158508 1.896344 2.410402 22 6 0 -7.166639 1.214218 0.532738 23 1 0 -7.555212 2.145696 0.116023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099235 0.000000 3 C 1.400531 2.177411 0.000000 4 H 2.178044 2.523502 1.099179 0.000000 5 C 2.907274 4.002728 2.514992 3.491181 0.000000 6 H 3.508492 4.543447 3.017655 3.856729 1.125894 7 H 3.835627 4.930830 3.401967 4.318929 1.122018 8 C 2.477524 3.452217 2.878341 3.973042 1.526592 9 H 3.385710 4.293986 3.846865 4.944064 2.187868 10 H 2.935765 3.769875 3.422483 4.448768 2.164448 11 O 4.552530 5.430943 4.543904 5.416543 3.281568 12 C 4.248778 5.161865 3.836133 4.540976 2.921901 13 C 3.769166 4.486012 4.150554 5.055058 3.413763 14 O 5.270964 6.216889 4.635165 5.223652 3.524236 15 O 4.478337 5.074696 5.112238 6.057422 4.255138 16 C 2.398319 3.401654 1.399591 2.176147 1.493202 17 H 3.396704 4.312451 2.163059 2.497444 2.205390 18 C 1.396134 2.170976 2.396126 3.397755 2.528598 19 H 2.187427 2.534877 3.401894 4.319024 3.506710 20 C 3.027231 3.829504 2.631950 3.259555 2.757251 21 H 3.351014 3.993375 2.661336 2.909634 3.450521 22 C 2.654455 3.299475 2.958693 3.735453 3.136549 23 H 2.613154 2.885754 3.198732 3.801318 3.988792 6 7 8 9 10 6 H 0.000000 7 H 1.802042 0.000000 8 C 2.173966 2.190378 0.000000 9 H 2.889194 2.313515 1.124972 0.000000 10 H 2.252017 2.924818 1.126767 1.801762 0.000000 11 O 4.302950 2.637809 3.335580 2.783611 4.383919 12 C 3.921125 2.325718 3.517291 3.394177 4.594884 13 C 4.499412 3.207878 2.925143 2.430619 3.970009 14 O 4.319856 2.699725 4.420396 4.283510 5.413733 15 O 5.254551 4.057299 3.424515 2.659779 4.283876 16 C 2.124736 2.155690 2.509431 3.313418 3.219562 17 H 2.566610 2.512108 3.504191 4.210592 4.168511 18 C 3.289758 3.278270 1.482786 2.136909 2.120652 19 H 4.252253 4.126179 2.203714 2.440288 2.642887 20 C 3.807048 2.759179 3.178491 3.433741 4.255009 21 H 4.366827 3.539742 4.053758 4.458619 5.058107 22 C 4.234995 3.297578 2.835539 2.924157 3.899965 23 H 5.026153 4.313890 3.493704 3.674780 4.431412 11 12 13 14 15 11 O 0.000000 12 C 1.409365 0.000000 13 C 1.404004 2.270416 0.000000 14 O 2.231129 1.220365 3.394858 0.000000 15 O 2.221784 3.395275 1.220912 4.421146 0.000000 16 C 3.693552 2.856615 3.715989 3.472655 4.774542 17 H 4.128906 3.011306 4.436963 3.254307 5.569924 18 C 3.700297 3.808267 2.803457 4.912063 3.306778 19 H 4.044719 4.449177 2.882109 5.615217 2.989494 20 C 2.370216 1.499031 2.329044 2.514381 3.538314 21 H 3.347008 2.242818 3.345685 2.916821 4.537314 22 C 2.360068 2.328656 1.484261 3.536138 2.500907 23 H 3.354059 3.346121 2.261141 4.525228 2.952786 16 17 18 19 20 16 C 0.000000 17 H 1.102815 0.000000 18 C 2.708178 3.804012 0.000000 19 H 3.788889 4.874578 1.102074 0.000000 20 C 2.110494 2.517025 2.943861 3.663303 0.000000 21 H 2.369415 2.438856 3.672853 4.431740 1.092881 22 C 2.864398 3.627000 2.187654 2.550086 1.409898 23 H 3.538819 4.329894 2.407631 2.483854 2.232484 21 22 23 21 H 0.000000 22 C 2.237688 0.000000 23 H 2.697617 1.091921 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 -2.374878 0.574103 -0.643181 2 1 0 -3.026215 1.092110 -1.361335 3 6 0 -2.282199 -0.823357 -0.641237 4 1 0 -2.857220 -1.425725 -1.358661 5 6 0 -0.868500 -0.785948 1.438484 6 1 0 -1.518987 -1.213016 2.252190 7 1 0 0.186355 -1.077588 1.685775 8 6 0 -1.017702 0.733261 1.423427 9 1 0 -0.053967 1.222886 1.734945 10 1 0 -1.783858 1.022696 2.197273 11 8 0 2.060838 0.139688 0.284850 12 6 0 1.522960 -1.062271 -0.217437 13 6 0 1.323157 1.198776 -0.267767 14 8 0 2.118417 -2.082171 0.090011 15 8 0 1.690837 2.318090 0.052503 16 6 0 -1.288378 -1.411676 0.149368 17 1 0 -1.109293 -2.496792 0.067800 18 6 0 -1.451795 1.291408 0.120089 19 1 0 -1.297225 2.373340 -0.021691 20 6 0 0.316657 -0.750136 -1.050804 21 1 0 0.013902 -1.454543 -1.829611 22 6 0 0.235293 0.655756 -1.119067 23 1 0 -0.201907 1.232288 -1.936844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2335943 0.8778612 0.6733393 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9578548848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.017614 -0.001783 -0.000714 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488731972783E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9990 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 -0.000198512 0.002901611 0.007850119 2 1 0.000659984 0.000363664 0.000314738 3 6 -0.003046147 -0.002869134 -0.009035897 4 1 0.000704036 -0.000340350 -0.000950550 5 6 0.001103571 0.006673156 -0.004408270 6 1 -0.000543253 -0.000253028 -0.000166919 7 1 0.000631755 -0.001157245 -0.000855309 8 6 0.001597961 -0.009137797 0.001143609 9 1 0.001066145 -0.001174930 0.000908925 10 1 -0.000730619 0.000657247 -0.000585816 11 8 0.001164938 0.000429826 0.005391272 12 6 0.002502051 0.001641026 -0.000172677 13 6 -0.003594184 0.001405369 -0.004485467 14 8 0.001024997 0.001182139 -0.000744601 15 8 -0.001720888 0.000649506 -0.002332954 16 6 -0.001484372 -0.001804175 0.003356529 17 1 -0.000084340 -0.000703294 0.000652404 18 6 -0.000637260 0.002190202 0.004944864 19 1 0.001933331 0.001180338 -0.001367153 20 6 0.000685492 -0.003207980 0.006337516 21 1 -0.001847771 0.001466732 0.000546153 22 6 0.003180691 0.000655404 -0.007232583 23 1 -0.002367606 -0.000748285 0.000892067 ------------------------------------------------------------------- Cartesian Forces: Max 0.009137797 RMS 0.002945939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007996096 RMS 0.001498835 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09987 0.00029 0.00560 0.00708 0.01069 Eigenvalues --- 0.01152 0.01386 0.01602 0.01941 0.02251 Eigenvalues --- 0.02618 0.02817 0.02972 0.03272 0.03752 Eigenvalues --- 0.03852 0.03964 0.04238 0.04590 0.05068 Eigenvalues --- 0.05700 0.05865 0.06210 0.06415 0.07039 Eigenvalues --- 0.07504 0.08117 0.08826 0.09329 0.10030 Eigenvalues --- 0.10594 0.10832 0.10997 0.13932 0.14619 Eigenvalues --- 0.16135 0.17100 0.20362 0.23273 0.25290 Eigenvalues --- 0.30112 0.31946 0.32996 0.34230 0.35953 Eigenvalues --- 0.37094 0.37860 0.40107 0.40375 0.40503 Eigenvalues --- 0.41368 0.42009 0.43046 0.45516 0.47507 Eigenvalues --- 0.48354 0.49003 0.60708 0.66857 0.77797 Eigenvalues --- 0.99137 0.99921 1.13071 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 D49 1 -0.60484 -0.45630 -0.20733 0.18805 -0.15276 R3 D8 D52 D85 D59 1 0.15031 -0.14433 -0.14152 0.12447 0.11737 RFO step: Lambda0=1.368125242D-04 Lambda=-2.17648633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03761611 RMS(Int)= 0.00070372 Iteration 2 RMS(Cart)= 0.00080928 RMS(Int)= 0.00026120 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00026120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07725 0.00008 0.00000 0.00085 0.00085 2.07810 R2 2.64662 -0.00800 0.00000 -0.03073 -0.03096 2.61566 R3 2.63831 0.00034 0.00000 -0.00630 -0.00639 2.63192 R4 2.07715 -0.00042 0.00000 0.00211 0.00211 2.07926 R5 2.64484 -0.00031 0.00000 -0.00571 -0.00585 2.63900 R6 2.12763 -0.00041 0.00000 0.00155 0.00155 2.12918 R7 2.12031 0.00007 0.00000 0.00492 0.00492 2.12522 R8 2.88484 -0.00305 0.00000 -0.00911 -0.00906 2.87578 R9 2.82174 -0.00045 0.00000 -0.01582 -0.01564 2.80610 R10 2.12589 0.00001 0.00000 -0.00079 -0.00079 2.12510 R11 2.12928 -0.00016 0.00000 -0.00174 -0.00174 2.12754 R12 2.80206 0.00597 0.00000 0.01590 0.01576 2.81782 R13 2.66331 0.00061 0.00000 -0.00332 -0.00328 2.66003 R14 2.65318 0.00558 0.00000 0.02675 0.02688 2.68006 R15 2.30616 -0.00096 0.00000 0.00143 0.00143 2.30759 R16 2.83276 -0.00465 0.00000 -0.01523 -0.01534 2.81742 R17 2.30719 0.00244 0.00000 0.00087 0.00087 2.30806 R18 2.80485 0.00026 0.00000 -0.00753 -0.00748 2.79736 R19 2.08402 0.00059 0.00000 0.00045 0.00045 2.08446 R20 3.98826 0.00049 0.00000 0.04614 0.04608 4.03434 R21 2.08262 -0.00034 0.00000 -0.00133 -0.00133 2.08129 R22 4.13407 -0.00128 0.00000 0.04283 0.04299 4.17705 R23 2.06525 0.00101 0.00000 0.00483 0.00483 2.07008 R24 2.66432 0.00464 0.00000 -0.00001 0.00009 2.66441 R25 2.06343 -0.00014 0.00000 -0.00120 -0.00120 2.06223 A1 2.10636 -0.00050 0.00000 -0.00676 -0.00690 2.09946 A2 2.10229 0.00105 0.00000 0.01427 0.01425 2.11655 A3 2.05798 -0.00034 0.00000 -0.00044 -0.00106 2.05692 A4 2.10748 -0.00154 0.00000 -0.01565 -0.01545 2.09203 A5 2.05692 0.00234 0.00000 0.02149 0.02104 2.07796 A6 2.10575 -0.00079 0.00000 -0.00787 -0.00772 2.09804 A7 1.86010 -0.00005 0.00000 -0.00491 -0.00511 1.85499 A8 1.90513 -0.00049 0.00000 -0.01063 -0.01044 1.89469 A9 1.87814 -0.00049 0.00000 -0.00278 -0.00267 1.87547 A10 1.93128 -0.00144 0.00000 -0.01183 -0.01202 1.91926 A11 1.92380 0.00034 0.00000 -0.00825 -0.00810 1.91569 A12 1.96170 0.00204 0.00000 0.03639 0.03602 1.99772 A13 1.92481 0.00005 0.00000 -0.01195 -0.01182 1.91300 A14 1.89158 0.00131 0.00000 0.03074 0.03110 1.92268 A15 1.99531 -0.00302 0.00000 -0.02681 -0.02751 1.96780 A16 1.85514 -0.00052 0.00000 -0.00294 -0.00298 1.85216 A17 1.90749 0.00265 0.00000 0.02432 0.02442 1.93191 A18 1.88380 -0.00034 0.00000 -0.01180 -0.01138 1.87242 A19 1.87814 0.00202 0.00000 0.00711 0.00705 1.88518 A20 2.02277 0.00149 0.00000 0.01298 0.01303 2.03580 A21 1.90463 -0.00016 0.00000 -0.00292 -0.00330 1.90133 A22 2.35566 -0.00134 0.00000 -0.01044 -0.01039 2.34527 A23 2.01538 0.00366 0.00000 0.01891 0.01892 2.03430 A24 1.91226 -0.00355 0.00000 -0.01552 -0.01557 1.89669 A25 2.35546 -0.00012 0.00000 -0.00330 -0.00329 2.35217 A26 2.10737 -0.00186 0.00000 -0.04089 -0.04078 2.06660 A27 2.07960 0.00108 0.00000 -0.00203 -0.00245 2.07715 A28 1.65793 -0.00147 0.00000 0.01736 0.01713 1.67507 A29 2.01586 0.00033 0.00000 0.02753 0.02714 2.04300 A30 1.71706 0.00313 0.00000 0.00183 0.00161 1.71867 A31 1.71415 -0.00053 0.00000 0.01645 0.01672 1.73087 A32 2.07225 0.00010 0.00000 0.01966 0.01940 2.09165 A33 2.12561 -0.00052 0.00000 -0.01002 -0.01011 2.11551 A34 1.62175 -0.00123 0.00000 -0.02660 -0.02640 1.59535 A35 2.02813 0.00003 0.00000 -0.00322 -0.00306 2.02507 A36 1.73426 0.00298 0.00000 0.00198 0.00165 1.73591 A37 1.67521 -0.00057 0.00000 0.00707 0.00732 1.68253 A38 1.80347 -0.00045 0.00000 0.00785 0.00809 1.81156 A39 2.07703 -0.00051 0.00000 -0.01337 -0.01341 2.06363 A40 1.85562 0.00111 0.00000 0.00750 0.00750 1.86312 A41 1.56333 0.00121 0.00000 0.00679 0.00717 1.57049 A42 1.87152 -0.00119 0.00000 -0.01169 -0.01236 1.85916 A43 2.20461 -0.00048 0.00000 0.00358 0.00371 2.20832 A44 1.70525 0.00085 0.00000 -0.01843 -0.01794 1.68731 A45 1.86999 0.00071 0.00000 0.00715 0.00698 1.87697 A46 2.12922 -0.00122 0.00000 -0.00478 -0.00489 2.12432 A47 1.88264 -0.00079 0.00000 0.00616 0.00550 1.88815 A48 1.53281 0.00089 0.00000 -0.00111 -0.00102 1.53179 A49 2.19674 0.00000 0.00000 0.00265 0.00287 2.19961 D1 0.00218 0.00018 0.00000 0.00302 0.00276 0.00495 D2 2.97213 0.00022 0.00000 -0.01091 -0.01133 2.96080 D3 -2.94583 -0.00120 0.00000 -0.03944 -0.03939 -2.98523 D4 0.02411 -0.00116 0.00000 -0.05337 -0.05349 -0.02938 D5 2.69407 -0.00134 0.00000 0.00938 0.00943 2.70350 D6 -0.07707 -0.00012 0.00000 -0.01018 -0.01014 -0.08721 D7 -1.80287 0.00141 0.00000 -0.00018 -0.00094 -1.80381 D8 -0.64062 -0.00014 0.00000 0.04931 0.04955 -0.59107 D9 2.87142 0.00108 0.00000 0.02976 0.02998 2.90140 D10 1.14562 0.00261 0.00000 0.03975 0.03918 1.18480 D11 0.57631 0.00157 0.00000 0.03988 0.03940 0.61571 D12 -3.00392 0.00047 0.00000 0.00702 0.00736 -2.99656 D13 -1.21854 -0.00079 0.00000 0.03598 0.03649 -1.18206 D14 -2.73676 0.00153 0.00000 0.02516 0.02448 -2.71228 D15 -0.03380 0.00043 0.00000 -0.00770 -0.00756 -0.04136 D16 1.75158 -0.00083 0.00000 0.02126 0.02156 1.77314 D17 1.97215 -0.00083 0.00000 0.04212 0.04216 2.01431 D18 -0.05196 -0.00099 0.00000 0.03460 0.03454 -0.01742 D19 -2.15359 0.00047 0.00000 0.04499 0.04513 -2.10846 D20 -0.06956 0.00035 0.00000 0.06135 0.06121 -0.00834 D21 -2.09367 0.00020 0.00000 0.05383 0.05359 -2.04008 D22 2.08788 0.00166 0.00000 0.06422 0.06419 2.15207 D23 -2.22866 -0.00050 0.00000 0.05446 0.05459 -2.17407 D24 2.03041 -0.00065 0.00000 0.04694 0.04697 2.07738 D25 -0.07122 0.00081 0.00000 0.05733 0.05757 -0.01366 D26 1.57421 -0.00034 0.00000 -0.03366 -0.03355 1.54065 D27 -1.14391 0.00052 0.00000 0.00435 0.00449 -1.13942 D28 -2.94705 -0.00060 0.00000 -0.02262 -0.02312 -2.97017 D29 -2.68712 -0.00049 0.00000 -0.04546 -0.04534 -2.73246 D30 0.87795 0.00036 0.00000 -0.00745 -0.00730 0.87066 D31 -0.92519 -0.00076 0.00000 -0.03442 -0.03491 -0.96010 D32 -0.52385 -0.00064 0.00000 -0.04073 -0.04099 -0.56484 D33 3.04122 0.00022 0.00000 -0.00272 -0.00294 3.03828 D34 1.23808 -0.00090 0.00000 -0.02969 -0.03055 1.20753 D35 0.64343 -0.00016 0.00000 -0.05772 -0.05732 0.58611 D36 -2.84825 -0.00143 0.00000 -0.04103 -0.04053 -2.88878 D37 -1.07722 -0.00047 0.00000 -0.03272 -0.03209 -1.10930 D38 2.81015 -0.00022 0.00000 -0.07398 -0.07412 2.73603 D39 -0.68152 -0.00149 0.00000 -0.05728 -0.05733 -0.73886 D40 1.08951 -0.00053 0.00000 -0.04897 -0.04889 1.04062 D41 -1.46253 0.00036 0.00000 -0.07111 -0.07117 -1.53370 D42 1.32898 -0.00090 0.00000 -0.05441 -0.05438 1.27460 D43 3.10001 0.00005 0.00000 -0.04611 -0.04593 3.05408 D44 3.04980 0.00040 0.00000 0.00728 0.00727 3.05707 D45 -0.07736 0.00101 0.00000 0.02908 0.02926 -0.04810 D46 -3.11493 -0.00042 0.00000 -0.00613 -0.00626 -3.12119 D47 0.03842 -0.00040 0.00000 -0.01188 -0.01209 0.02633 D48 -1.87953 -0.00033 0.00000 -0.02905 -0.02850 -1.90803 D49 2.70994 -0.00135 0.00000 -0.03760 -0.03747 2.67248 D50 0.08817 -0.00142 0.00000 -0.03589 -0.03594 0.05223 D51 1.28041 0.00040 0.00000 -0.00164 -0.00130 1.27911 D52 -0.41330 -0.00062 0.00000 -0.01019 -0.01027 -0.42357 D53 -3.03507 -0.00069 0.00000 -0.00848 -0.00875 -3.04382 D54 1.96257 -0.00089 0.00000 -0.00944 -0.00986 1.95271 D55 0.01736 -0.00055 0.00000 -0.01091 -0.01069 0.00666 D56 -2.71049 0.00051 0.00000 -0.02314 -0.02302 -2.73350 D57 -1.16403 -0.00089 0.00000 -0.01696 -0.01739 -1.18142 D58 -3.10924 -0.00056 0.00000 -0.01843 -0.01822 -3.12746 D59 0.44610 0.00051 0.00000 -0.03066 -0.03054 0.41556 D60 2.95713 -0.00002 0.00000 -0.05466 -0.05482 2.90231 D61 -1.23563 -0.00028 0.00000 -0.06569 -0.06569 -1.30132 D62 1.00104 -0.00060 0.00000 -0.06195 -0.06187 0.93917 D63 0.82590 0.00163 0.00000 -0.01689 -0.01707 0.80883 D64 2.91633 0.00137 0.00000 -0.02792 -0.02794 2.88839 D65 -1.13018 0.00104 0.00000 -0.02418 -0.02411 -1.15430 D66 -1.22395 0.00067 0.00000 -0.04989 -0.04996 -1.27391 D67 0.86648 0.00041 0.00000 -0.06092 -0.06083 0.80565 D68 3.10315 0.00009 0.00000 -0.05717 -0.05701 3.04614 D69 -2.99655 -0.00102 0.00000 -0.04797 -0.04790 -3.04445 D70 -1.06165 -0.00012 0.00000 -0.04588 -0.04602 -1.10767 D71 1.15734 0.00006 0.00000 -0.04226 -0.04225 1.11509 D72 -0.90648 -0.00073 0.00000 -0.03335 -0.03346 -0.93994 D73 1.02841 0.00017 0.00000 -0.03126 -0.03158 0.99683 D74 -3.03578 0.00035 0.00000 -0.02764 -0.02781 -3.06359 D75 1.15050 -0.00023 0.00000 -0.03455 -0.03449 1.11601 D76 3.08540 0.00067 0.00000 -0.03246 -0.03261 3.05278 D77 -0.97880 0.00085 0.00000 -0.02884 -0.02884 -1.00764 D78 -0.06213 0.00107 0.00000 0.02715 0.02724 -0.03489 D79 -1.88233 0.00013 0.00000 0.04246 0.04235 -1.83998 D80 2.64520 -0.00041 0.00000 0.03779 0.03796 2.68316 D81 1.85808 0.00053 0.00000 0.03433 0.03434 1.89241 D82 0.03788 -0.00040 0.00000 0.04964 0.04944 0.08732 D83 -1.71777 -0.00095 0.00000 0.04498 0.04505 -1.67273 D84 -2.63431 0.00094 0.00000 0.03549 0.03546 -2.59886 D85 1.82868 0.00001 0.00000 0.05080 0.05056 1.87924 D86 0.07302 -0.00054 0.00000 0.04613 0.04617 0.11919 Item Value Threshold Converged? Maximum Force 0.007996 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.155547 0.001800 NO RMS Displacement 0.037648 0.001200 NO Predicted change in Energy=-1.182505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.105601 2.255260 -0.739778 2 1 0 -5.264886 3.223899 -1.235428 3 6 0 -4.377615 2.183662 0.435284 4 1 0 -3.960333 3.100462 0.878007 5 6 0 -4.405679 -0.291553 0.407094 6 1 0 -3.339826 -0.578471 0.180997 7 1 0 -4.819294 -1.106378 1.062648 8 6 0 -5.179929 -0.234387 -0.901777 9 1 0 -5.976565 -1.028106 -0.903948 10 1 0 -4.498992 -0.472547 -1.766147 11 8 0 -7.548794 -0.965137 1.322364 12 6 0 -6.708274 -0.305439 2.238739 13 6 0 -7.869692 -0.052055 0.285699 14 8 0 -6.407508 -0.922819 3.248452 15 8 0 -8.616570 -0.460672 -0.590060 16 6 0 -4.372517 0.988914 1.158301 17 1 0 -3.909755 0.971433 2.159434 18 6 0 -5.773460 1.108468 -1.162379 19 1 0 -6.540694 1.152907 -1.951302 20 6 0 -6.426673 1.068986 1.734275 21 1 0 -6.191124 1.850912 2.464409 22 6 0 -7.170253 1.226206 0.546710 23 1 0 -7.528367 2.170801 0.133920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099683 0.000000 3 C 1.384146 2.158847 0.000000 4 H 2.154816 2.486705 1.100295 0.000000 5 C 2.879490 3.974231 2.475534 3.453383 0.000000 6 H 3.463499 4.491117 2.961596 3.795445 1.126714 7 H 3.825091 4.922500 3.378318 4.297605 1.124619 8 C 2.496019 3.475382 2.877221 3.971935 1.521800 9 H 3.400886 4.323877 3.829574 4.928045 2.174632 10 H 2.976968 3.812081 3.452025 4.477510 2.182760 11 O 4.537904 5.413553 4.556120 5.440919 3.342245 12 C 4.242323 5.158433 3.857467 4.582896 2.942288 13 C 3.743728 4.453169 4.149146 5.056904 3.474403 14 O 5.263186 6.213376 4.656674 5.272046 3.532582 15 O 4.441351 5.022584 5.100252 6.042966 4.330648 16 C 2.396612 3.394322 1.396497 2.169584 1.484926 17 H 3.388759 4.293608 2.158955 2.485433 2.216251 18 C 1.392753 2.176932 2.378435 3.379149 2.508810 19 H 2.177720 2.535581 3.381887 4.296070 3.493820 20 C 3.045228 3.848706 2.669929 3.308009 2.774327 21 H 3.407150 4.053616 2.741694 3.009066 3.465619 22 C 2.641361 3.285912 2.954314 3.731780 3.156890 23 H 2.576873 2.847363 3.165158 3.761489 3.986099 6 7 8 9 10 6 H 0.000000 7 H 1.801338 0.000000 8 C 2.162584 2.179310 0.000000 9 H 2.886463 2.283178 1.124555 0.000000 10 H 2.268536 2.916576 1.125846 1.798681 0.000000 11 O 4.378086 2.745464 3.330514 2.726231 4.368390 12 C 3.956676 2.364940 3.493384 3.306679 4.576894 13 C 4.561552 3.319665 2.945873 2.439645 3.968438 14 O 4.351842 2.708110 4.382384 4.176030 5.384364 15 O 5.334082 4.191382 3.458160 2.718480 4.282262 16 C 2.116192 2.144529 2.528300 3.300638 3.271736 17 H 2.577060 2.519425 3.526806 4.201687 4.224034 18 C 3.251614 3.281268 1.491124 2.161709 2.118587 19 H 4.217810 4.141434 2.208566 2.484352 2.616281 20 C 3.828239 2.786927 3.194045 3.400091 4.283133 21 H 4.387001 3.548580 4.086832 4.436284 5.114624 22 C 4.250033 3.351738 2.862313 2.934489 3.920549 23 H 5.010448 4.352185 3.517493 3.703818 4.446870 11 12 13 14 15 11 O 0.000000 12 C 1.407628 0.000000 13 C 1.418227 2.286364 0.000000 14 O 2.239227 1.221122 3.416741 0.000000 15 O 2.247665 3.415816 1.221372 4.452832 0.000000 16 C 3.732823 2.880705 3.751704 3.487785 4.813528 17 H 4.206376 3.077077 4.498834 3.318572 5.636023 18 C 3.691286 3.800081 2.799631 4.897303 3.297426 19 H 4.027315 4.439741 2.867463 5.600341 2.960722 20 C 2.359340 1.490915 2.331825 2.502077 3.540909 21 H 3.328313 2.228951 3.344496 2.890524 4.533872 22 C 2.355190 2.328589 1.480301 3.535464 2.495924 23 H 3.353644 3.351803 2.254025 4.530687 2.938194 16 17 18 19 20 16 C 0.000000 17 H 1.103051 0.000000 18 C 2.713391 3.811380 0.000000 19 H 3.794406 4.883945 1.101372 0.000000 20 C 2.134881 2.554438 2.969655 3.688296 0.000000 21 H 2.399228 2.463968 3.725488 4.484185 1.095439 22 C 2.873618 3.646456 2.210402 2.577165 1.409944 23 H 3.522159 4.316891 2.426652 2.521856 2.233577 21 22 23 21 H 0.000000 22 C 2.241991 0.000000 23 H 2.705869 1.091284 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 -2.339074 0.637891 -0.644157 2 1 0 -2.974132 1.187022 -1.354409 3 6 0 -2.298486 -0.745436 -0.669043 4 1 0 -2.900644 -1.298068 -1.405693 5 6 0 -0.938410 -0.832105 1.397585 6 1 0 -1.639778 -1.250355 2.173880 7 1 0 0.090819 -1.188312 1.677894 8 6 0 -0.997340 0.687272 1.459987 9 1 0 0.002135 1.090829 1.780633 10 1 0 -1.733627 1.015088 2.246084 11 8 0 2.070137 0.117768 0.294410 12 6 0 1.516727 -1.076073 -0.205488 13 6 0 1.341295 1.203001 -0.255524 14 8 0 2.086393 -2.112745 0.097715 15 8 0 1.708839 2.323901 0.061090 16 6 0 -1.329697 -1.409288 0.086571 17 1 0 -1.206876 -2.498272 -0.038932 18 6 0 -1.424089 1.301181 0.169850 19 1 0 -1.251256 2.384268 0.069484 20 6 0 0.342396 -0.743668 -1.061807 21 1 0 0.070246 -1.440962 -1.861620 22 6 0 0.260586 0.663042 -1.110980 23 1 0 -0.183269 1.252476 -1.915008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241775 0.8761582 0.6704668 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3380161523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.010276 0.003860 0.007532 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488307465196E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 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 -0.005136989 -0.000664391 -0.010249851 2 1 -0.000999124 -0.000157797 -0.000616529 3 6 0.005838438 0.005228830 0.013395056 4 1 0.000965841 0.000175404 0.000326425 5 6 0.003613202 -0.008096524 -0.000330611 6 1 0.000232942 -0.000140835 0.000394496 7 1 0.000671365 -0.000891113 -0.000803796 8 6 -0.002259735 0.003274489 0.001526009 9 1 -0.000492269 0.000821026 -0.000391067 10 1 0.000762827 0.000113669 0.000967438 11 8 -0.002777144 0.001027631 -0.003782429 12 6 -0.000981591 -0.000438634 -0.000155973 13 6 -0.000338880 -0.004133598 0.002792007 14 8 0.000189862 -0.000302532 -0.002784574 15 8 0.001520228 -0.000783555 0.003206199 16 6 0.001563846 0.002625377 -0.001241237 17 1 -0.001824453 -0.002285689 0.000203644 18 6 -0.003559668 -0.003021699 0.000609631 19 1 0.000753540 0.000466054 -0.001126084 20 6 0.000495166 0.004008405 0.001810979 21 1 0.000096592 0.001036067 -0.002254255 22 6 0.003546515 0.002243748 -0.002159405 23 1 -0.001880512 -0.000104332 0.000663927 ------------------------------------------------------------------- Cartesian Forces: Max 0.013395056 RMS 0.003052376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012256529 RMS 0.001621657 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10082 -0.00550 0.00574 0.00779 0.01074 Eigenvalues --- 0.01151 0.01329 0.01589 0.01976 0.02250 Eigenvalues --- 0.02692 0.02866 0.03054 0.03274 0.03767 Eigenvalues --- 0.03842 0.03960 0.04253 0.04610 0.05059 Eigenvalues --- 0.05668 0.05877 0.06213 0.06464 0.07035 Eigenvalues --- 0.07528 0.08265 0.08803 0.09401 0.10195 Eigenvalues --- 0.10598 0.10941 0.11020 0.14145 0.14783 Eigenvalues --- 0.16251 0.17238 0.20389 0.23352 0.25402 Eigenvalues --- 0.30452 0.31870 0.33042 0.34686 0.36431 Eigenvalues --- 0.37120 0.37951 0.40107 0.40399 0.40508 Eigenvalues --- 0.41532 0.42028 0.43039 0.45521 0.47520 Eigenvalues --- 0.48384 0.49028 0.60820 0.66963 0.77825 Eigenvalues --- 0.99280 0.99936 1.13319 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 D8 1 -0.60374 -0.45916 -0.21232 0.18367 -0.14975 R3 D49 D52 D59 D85 1 0.14929 -0.14566 -0.13683 0.12010 0.11925 RFO step: Lambda0=2.719692149D-05 Lambda=-5.91278766D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07591900 RMS(Int)= 0.00279028 Iteration 2 RMS(Cart)= 0.00338567 RMS(Int)= 0.00066933 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00066931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07810 0.00028 0.00000 0.00054 0.00054 2.07864 R2 2.61566 0.01226 0.00000 0.05235 0.05325 2.66891 R3 2.63192 0.00018 0.00000 0.00393 0.00383 2.63575 R4 2.07926 0.00064 0.00000 -0.00158 -0.00158 2.07768 R5 2.63900 0.00209 0.00000 -0.00151 -0.00057 2.63843 R6 2.12918 0.00018 0.00000 -0.00198 -0.00198 2.12720 R7 2.12522 -0.00007 0.00000 0.00471 0.00471 2.12994 R8 2.87578 0.00158 0.00000 0.00661 0.00679 2.88257 R9 2.80610 0.00579 0.00000 0.03614 0.03636 2.84247 R10 2.12510 -0.00023 0.00000 0.00399 0.00399 2.12909 R11 2.12754 -0.00031 0.00000 -0.00090 -0.00090 2.12664 R12 2.81782 -0.00052 0.00000 -0.00429 -0.00440 2.81341 R13 2.66003 -0.00051 0.00000 0.00087 0.00070 2.66073 R14 2.68006 -0.00600 0.00000 -0.04135 -0.04156 2.63850 R15 2.30759 -0.00210 0.00000 -0.00454 -0.00454 2.30304 R16 2.81742 0.00149 0.00000 0.01526 0.01538 2.83280 R17 2.30806 -0.00297 0.00000 -0.00286 -0.00286 2.30520 R18 2.79736 0.00298 0.00000 0.01749 0.01750 2.81487 R19 2.08446 -0.00054 0.00000 0.00091 0.00091 2.08537 R20 4.03434 0.00013 0.00000 -0.00783 -0.00815 4.02619 R21 2.08129 0.00030 0.00000 0.00267 0.00267 2.08397 R22 4.17705 -0.00073 0.00000 -0.01940 -0.01971 4.15734 R23 2.07008 -0.00074 0.00000 -0.00302 -0.00302 2.06706 R24 2.66441 0.00034 0.00000 -0.00583 -0.00668 2.65773 R25 2.06223 0.00028 0.00000 0.00125 0.00125 2.06348 A1 2.09946 0.00121 0.00000 0.00798 0.00850 2.10796 A2 2.11655 -0.00123 0.00000 -0.01253 -0.01195 2.10459 A3 2.05692 0.00000 0.00000 0.00597 0.00472 2.06165 A4 2.09203 0.00198 0.00000 0.01054 0.00993 2.10196 A5 2.07796 -0.00315 0.00000 -0.02605 -0.02675 2.05122 A6 2.09804 0.00123 0.00000 0.02572 0.02529 2.12333 A7 1.85499 -0.00084 0.00000 0.01654 0.01621 1.87120 A8 1.89469 0.00200 0.00000 0.01870 0.01840 1.91309 A9 1.87547 0.00056 0.00000 -0.00790 -0.00757 1.86789 A10 1.91926 -0.00032 0.00000 -0.00693 -0.00574 1.91352 A11 1.91569 0.00189 0.00000 0.01693 0.01759 1.93328 A12 1.99772 -0.00313 0.00000 -0.03359 -0.03563 1.96210 A13 1.91300 -0.00072 0.00000 0.00303 0.00502 1.91802 A14 1.92268 -0.00175 0.00000 -0.01775 -0.01843 1.90425 A15 1.96780 0.00399 0.00000 0.02886 0.02596 1.99376 A16 1.85216 0.00088 0.00000 -0.00459 -0.00485 1.84731 A17 1.93191 -0.00196 0.00000 -0.03582 -0.03516 1.89675 A18 1.87242 -0.00064 0.00000 0.02434 0.02557 1.89799 A19 1.88518 -0.00092 0.00000 -0.00796 -0.00842 1.87677 A20 2.03580 -0.00222 0.00000 -0.03031 -0.03037 2.00543 A21 1.90133 0.00197 0.00000 0.01223 0.01213 1.91346 A22 2.34527 0.00026 0.00000 0.01889 0.01883 2.36410 A23 2.03430 -0.00344 0.00000 -0.01774 -0.01765 2.01666 A24 1.89669 0.00207 0.00000 0.01386 0.01364 1.91032 A25 2.35217 0.00137 0.00000 0.00395 0.00403 2.35620 A26 2.06660 0.00245 0.00000 0.02874 0.02776 2.09436 A27 2.07715 -0.00044 0.00000 -0.00905 -0.00888 2.06826 A28 1.67507 -0.00162 0.00000 -0.00624 -0.00617 1.66890 A29 2.04300 -0.00155 0.00000 -0.01138 -0.01084 2.03216 A30 1.71867 0.00028 0.00000 0.00169 0.00194 1.72062 A31 1.73087 0.00041 0.00000 -0.01290 -0.01322 1.71765 A32 2.09165 0.00000 0.00000 0.02337 0.02176 2.11341 A33 2.11551 -0.00044 0.00000 0.00273 0.00346 2.11896 A34 1.59535 -0.00044 0.00000 -0.01832 -0.01810 1.57724 A35 2.02507 0.00031 0.00000 -0.02361 -0.02266 2.00241 A36 1.73591 0.00017 0.00000 -0.02421 -0.02387 1.71205 A37 1.68253 0.00064 0.00000 0.03648 0.03613 1.71866 A38 1.81156 -0.00088 0.00000 0.01099 0.01200 1.82356 A39 2.06363 0.00162 0.00000 0.00749 0.00705 2.07067 A40 1.86312 -0.00214 0.00000 -0.01557 -0.01577 1.84735 A41 1.57049 -0.00101 0.00000 -0.01067 -0.01021 1.56029 A42 1.85916 0.00207 0.00000 0.01526 0.01384 1.87300 A43 2.20832 0.00053 0.00000 0.00087 0.00149 2.20981 A44 1.68731 0.00044 0.00000 -0.01326 -0.01317 1.67414 A45 1.87697 -0.00097 0.00000 -0.00176 -0.00204 1.87493 A46 2.12432 -0.00005 0.00000 -0.00359 -0.00365 2.12068 A47 1.88815 -0.00051 0.00000 -0.01507 -0.01635 1.87180 A48 1.53179 0.00068 0.00000 0.01446 0.01518 1.54697 A49 2.19961 0.00075 0.00000 0.01005 0.01044 2.21005 D1 0.00495 0.00012 0.00000 -0.01503 -0.01480 -0.00985 D2 2.96080 0.00060 0.00000 0.04962 0.04905 3.00985 D3 -2.98523 0.00042 0.00000 -0.02427 -0.02339 -3.00862 D4 -0.02938 0.00091 0.00000 0.04038 0.04045 0.01108 D5 2.70350 0.00038 0.00000 0.02223 0.02247 2.72597 D6 -0.08721 0.00075 0.00000 0.01852 0.01817 -0.06904 D7 -1.80381 0.00032 0.00000 -0.01336 -0.01352 -1.81733 D8 -0.59107 0.00030 0.00000 0.03345 0.03292 -0.55815 D9 2.90140 0.00067 0.00000 0.02975 0.02862 2.93002 D10 1.18480 0.00024 0.00000 -0.00213 -0.00307 1.18173 D11 0.61571 -0.00031 0.00000 -0.00958 -0.00889 0.60682 D12 -2.99656 0.00034 0.00000 0.00643 0.00712 -2.98944 D13 -1.18206 -0.00026 0.00000 -0.01461 -0.01399 -1.19605 D14 -2.71228 0.00026 0.00000 0.05362 0.05403 -2.65826 D15 -0.04136 0.00090 0.00000 0.06963 0.07003 0.02867 D16 1.77314 0.00031 0.00000 0.04859 0.04892 1.82206 D17 2.01431 0.00001 0.00000 0.17321 0.17357 2.18788 D18 -0.01742 0.00037 0.00000 0.18729 0.18712 0.16970 D19 -2.10846 -0.00024 0.00000 0.14952 0.15005 -1.95841 D20 -0.00834 0.00005 0.00000 0.14661 0.14668 0.13834 D21 -2.04008 0.00041 0.00000 0.16070 0.16024 -1.87984 D22 2.15207 -0.00020 0.00000 0.12292 0.12316 2.27523 D23 -2.17407 0.00012 0.00000 0.15472 0.15386 -2.02021 D24 2.07738 0.00049 0.00000 0.16880 0.16742 2.24480 D25 -0.01366 -0.00013 0.00000 0.13103 0.13034 0.11669 D26 1.54065 0.00022 0.00000 -0.09000 -0.08995 1.45070 D27 -1.13942 -0.00069 0.00000 -0.10604 -0.10588 -1.24530 D28 -2.97017 -0.00087 0.00000 -0.08875 -0.08861 -3.05878 D29 -2.73246 0.00051 0.00000 -0.06603 -0.06572 -2.79818 D30 0.87066 -0.00040 0.00000 -0.08206 -0.08165 0.78900 D31 -0.96010 -0.00058 0.00000 -0.06477 -0.06438 -1.02448 D32 -0.56484 -0.00073 0.00000 -0.08676 -0.08585 -0.65069 D33 3.03828 -0.00164 0.00000 -0.10279 -0.10178 2.93650 D34 1.20753 -0.00182 0.00000 -0.08550 -0.08451 1.12302 D35 0.58611 0.00014 0.00000 -0.11905 -0.12049 0.46562 D36 -2.88878 -0.00035 0.00000 -0.11098 -0.11207 -3.00084 D37 -1.10930 0.00056 0.00000 -0.08858 -0.08936 -1.19866 D38 2.73603 0.00063 0.00000 -0.12095 -0.12196 2.61407 D39 -0.73886 0.00014 0.00000 -0.11289 -0.11354 -0.85239 D40 1.04062 0.00104 0.00000 -0.09048 -0.09083 0.94979 D41 -1.53370 0.00029 0.00000 -0.13140 -0.13223 -1.66593 D42 1.27460 -0.00020 0.00000 -0.12333 -0.12380 1.15080 D43 3.05408 0.00070 0.00000 -0.10093 -0.10110 2.95298 D44 3.05707 0.00023 0.00000 0.01188 0.01192 3.06900 D45 -0.04810 0.00010 0.00000 -0.00722 -0.00664 -0.05475 D46 -3.12119 -0.00007 0.00000 0.04328 0.04230 -3.07889 D47 0.02633 0.00012 0.00000 0.03391 0.03342 0.05975 D48 -1.90803 -0.00145 0.00000 -0.03925 -0.03833 -1.94635 D49 2.67248 -0.00028 0.00000 -0.03537 -0.03549 2.63698 D50 0.05223 -0.00035 0.00000 -0.02362 -0.02407 0.02816 D51 1.27911 -0.00156 0.00000 -0.06161 -0.06079 1.21832 D52 -0.42357 -0.00038 0.00000 -0.05773 -0.05796 -0.48153 D53 -3.04382 -0.00045 0.00000 -0.04598 -0.04653 -3.09035 D54 1.95271 -0.00098 0.00000 -0.07082 -0.07228 1.88043 D55 0.00666 -0.00035 0.00000 -0.04901 -0.04923 -0.04256 D56 -2.73350 0.00010 0.00000 -0.06243 -0.06297 -2.79648 D57 -1.18142 -0.00071 0.00000 -0.08253 -0.08351 -1.26493 D58 -3.12746 -0.00009 0.00000 -0.06073 -0.06046 3.09527 D59 0.41556 0.00037 0.00000 -0.07415 -0.07421 0.34135 D60 2.90231 0.00081 0.00000 -0.05007 -0.05005 2.85226 D61 -1.30132 0.00209 0.00000 -0.04378 -0.04401 -1.34533 D62 0.93917 0.00276 0.00000 -0.04331 -0.04309 0.89608 D63 0.80883 -0.00140 0.00000 -0.07863 -0.07766 0.73117 D64 2.88839 -0.00012 0.00000 -0.07234 -0.07162 2.81677 D65 -1.15430 0.00055 0.00000 -0.07187 -0.07070 -1.22500 D66 -1.27391 0.00003 0.00000 -0.06381 -0.06345 -1.33736 D67 0.80565 0.00131 0.00000 -0.05752 -0.05741 0.74823 D68 3.04614 0.00199 0.00000 -0.05705 -0.05650 2.98965 D69 -3.04445 0.00004 0.00000 -0.06120 -0.06099 -3.10543 D70 -1.10767 -0.00096 0.00000 -0.07215 -0.07212 -1.17979 D71 1.11509 0.00000 0.00000 -0.05887 -0.05858 1.05651 D72 -0.93994 -0.00003 0.00000 -0.04421 -0.04492 -0.98486 D73 0.99683 -0.00103 0.00000 -0.05516 -0.05605 0.94078 D74 -3.06359 -0.00007 0.00000 -0.04188 -0.04251 -3.10610 D75 1.11601 0.00048 0.00000 -0.06484 -0.06511 1.05090 D76 3.05278 -0.00052 0.00000 -0.07580 -0.07625 2.97654 D77 -1.00764 0.00045 0.00000 -0.06252 -0.06271 -1.07035 D78 -0.03489 0.00048 0.00000 0.04360 0.04315 0.00827 D79 -1.83998 0.00058 0.00000 0.06536 0.06521 -1.77477 D80 2.68316 -0.00027 0.00000 0.05356 0.05343 2.73658 D81 1.89241 -0.00054 0.00000 0.05592 0.05575 1.94817 D82 0.08732 -0.00044 0.00000 0.07768 0.07781 0.16513 D83 -1.67273 -0.00129 0.00000 0.06587 0.06602 -1.60670 D84 -2.59886 0.00008 0.00000 0.05473 0.05432 -2.54454 D85 1.87924 0.00019 0.00000 0.07649 0.07637 1.95561 D86 0.11919 -0.00066 0.00000 0.06469 0.06459 0.18378 Item Value Threshold Converged? Maximum Force 0.012257 0.000450 NO RMS Force 0.001622 0.000300 NO Maximum Displacement 0.360147 0.001800 NO RMS Displacement 0.075989 0.001200 NO Predicted change in Energy=-3.461517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.119350 2.251295 -0.749493 2 1 0 -5.285271 3.195637 -1.288584 3 6 0 -4.390431 2.228018 0.459971 4 1 0 -3.970143 3.155405 0.874853 5 6 0 -4.337767 -0.283606 0.431092 6 1 0 -3.267933 -0.484738 0.144521 7 1 0 -4.667145 -1.126417 1.103078 8 6 0 -5.207213 -0.257389 -0.821981 9 1 0 -6.058401 -0.987494 -0.713367 10 1 0 -4.601379 -0.619958 -1.698315 11 8 0 -7.572067 -0.962589 1.216468 12 6 0 -6.706286 -0.355952 2.146453 13 6 0 -7.905565 0.000383 0.262038 14 8 0 -6.391789 -1.060242 3.090031 15 8 0 -8.710917 -0.353452 -0.583106 16 6 0 -4.356855 1.026369 1.170093 17 1 0 -3.919098 1.025370 2.183082 18 6 0 -5.767355 1.082643 -1.149187 19 1 0 -6.506232 1.086443 -1.967837 20 6 0 -6.415097 1.051340 1.719949 21 1 0 -6.188819 1.795960 2.488604 22 6 0 -7.159773 1.258374 0.544967 23 1 0 -7.487513 2.218945 0.142177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099968 0.000000 3 C 1.412326 2.189627 0.000000 4 H 2.185541 2.532122 1.099462 0.000000 5 C 2.903512 3.995020 2.512343 3.486957 0.000000 6 H 3.422409 4.434929 2.952720 3.778508 1.125665 7 H 3.878846 4.978180 3.426718 4.344180 1.127113 8 C 2.511269 3.485283 2.913380 4.007088 1.525391 9 H 3.372370 4.292690 3.807672 4.903762 2.183077 10 H 3.068005 3.897993 3.579618 4.612268 2.171866 11 O 4.495540 5.366150 4.568925 5.481646 3.396841 12 C 4.207447 5.141260 3.858019 4.629587 2.925334 13 C 3.721935 4.413617 4.166258 5.081069 3.583073 14 O 5.227555 6.205575 4.662114 5.342572 3.448496 15 O 4.439791 4.982848 5.139902 6.075579 4.489756 16 C 2.401385 3.407752 1.396196 2.183920 1.504168 17 H 3.397572 4.316127 2.153516 2.500224 2.226695 18 C 1.394781 2.171768 2.407736 3.409260 2.531332 19 H 2.182816 2.529986 3.416731 4.335117 3.511998 20 C 3.035951 3.863391 2.659208 3.334528 2.785414 21 H 3.440402 4.128274 2.745218 3.061830 3.461841 22 C 2.612440 3.260161 2.935419 3.725760 3.217824 23 H 2.530675 2.801941 3.113356 3.712905 4.033253 6 7 8 9 10 6 H 0.000000 7 H 1.813389 0.000000 8 C 2.178674 2.180078 0.000000 9 H 2.962337 2.292240 1.126664 0.000000 10 H 2.278686 2.847566 1.125368 1.796697 0.000000 11 O 4.461275 2.911746 3.200800 2.452768 4.175925 12 C 3.980777 2.416680 3.326942 2.999529 4.391194 13 C 4.664417 3.530494 2.919357 2.310700 3.891716 14 O 4.331941 2.631874 4.165530 3.818675 5.131051 15 O 5.492972 4.448907 3.513151 2.730351 4.266499 16 C 2.126262 2.176065 2.517837 3.240112 3.316316 17 H 2.619193 2.521145 3.512139 4.125246 4.270581 18 C 3.221408 3.341123 1.488794 2.135443 2.135390 19 H 4.173396 4.208266 2.192331 2.464845 2.571557 20 C 3.840071 2.859805 3.103734 3.194543 4.215132 21 H 4.384961 3.574278 4.017433 4.244673 5.087919 22 C 4.283131 3.494554 2.824637 2.800063 3.886621 23 H 5.011462 4.479871 3.501656 3.613249 4.447083 11 12 13 14 15 11 O 0.000000 12 C 1.407998 0.000000 13 C 1.396236 2.261917 0.000000 14 O 2.216490 1.218718 3.378460 0.000000 15 O 2.215061 3.386597 1.219860 4.401118 0.000000 16 C 3.780965 2.895500 3.804018 3.490139 4.892388 17 H 4.269720 3.110918 4.542349 3.359544 5.702146 18 C 3.610580 3.716503 2.781148 4.790913 3.323759 19 H 3.933743 4.364391 2.847806 5.495760 2.975132 20 C 2.376549 1.499056 2.334847 2.517230 3.542357 21 H 3.337859 2.239546 3.336003 2.925885 4.518446 22 C 2.356604 2.318719 1.489563 3.527483 2.505310 23 H 3.359079 3.355224 2.260785 4.543514 2.939384 16 17 18 19 20 16 C 0.000000 17 H 1.103530 0.000000 18 C 2.715094 3.810951 0.000000 19 H 3.803949 4.891535 1.102788 0.000000 20 C 2.130569 2.538735 2.941511 3.689079 0.000000 21 H 2.384708 2.416357 3.730948 4.523719 1.093843 22 C 2.881138 3.638637 2.199970 2.602087 1.406410 23 H 3.504264 4.280595 2.432642 2.587978 2.236681 21 22 23 21 H 0.000000 22 C 2.238186 0.000000 23 H 2.715003 1.091947 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 -2.271408 0.886719 -0.539497 2 1 0 -2.863323 1.582035 -1.152769 3 6 0 -2.369258 -0.509087 -0.731372 4 1 0 -3.047595 -0.920401 -1.492618 5 6 0 -1.031304 -0.933672 1.352248 6 1 0 -1.827236 -1.289485 2.064294 7 1 0 -0.075467 -1.463031 1.628905 8 6 0 -0.845274 0.572754 1.503549 9 1 0 0.236766 0.806272 1.713384 10 1 0 -1.416464 0.925558 2.406724 11 8 0 2.056924 -0.006156 0.284030 12 6 0 1.407243 -1.134898 -0.251053 13 6 0 1.430586 1.126865 -0.238883 14 8 0 1.900985 -2.205526 0.057569 15 8 0 1.925817 2.195471 0.078742 16 6 0 -1.473978 -1.320856 -0.032183 17 1 0 -1.436396 -2.396184 -0.277209 18 6 0 -1.283216 1.364380 0.321161 19 1 0 -1.025980 2.435952 0.362430 20 6 0 0.256810 -0.695763 -1.105940 21 1 0 -0.047036 -1.331207 -1.942828 22 6 0 0.277404 0.710336 -1.084740 23 1 0 -0.152706 1.379506 -1.832780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2310708 0.8782837 0.6750573 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9167998519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998740 -0.031288 -0.006586 0.038671 Ang= -5.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476980980741E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9990 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 0.007528591 -0.004606281 0.009627447 2 1 -0.000142947 -0.000285493 0.001707919 3 6 -0.007231527 -0.004614307 -0.016693587 4 1 -0.001858627 -0.000991418 0.000452784 5 6 -0.003391714 0.010448673 0.001917364 6 1 -0.001055804 -0.000455151 0.000271132 7 1 0.001952866 0.002813146 -0.001125906 8 6 0.001348178 -0.002035826 0.002079313 9 1 0.002637159 -0.001846368 -0.000701237 10 1 0.000174362 0.001768852 -0.000238781 11 8 0.001222353 -0.003401317 0.006918688 12 6 0.003399200 0.001704278 0.001938642 13 6 -0.002961148 0.008572010 -0.005933668 14 8 0.003472614 -0.000104411 0.004177486 15 8 -0.003154740 0.000905830 -0.005204325 16 6 0.002953239 -0.005273870 -0.002269393 17 1 -0.000632303 -0.002763072 -0.000389753 18 6 0.003644852 0.003026639 0.003537046 19 1 0.000516806 0.002077944 -0.000054571 20 6 -0.004085541 -0.004840846 0.004369412 21 1 0.000602769 0.000982816 -0.001188456 22 6 -0.002665470 -0.000459946 -0.004743141 23 1 -0.002273168 -0.000621884 0.001545585 ------------------------------------------------------------------- Cartesian Forces: Max 0.016693587 RMS 0.004076670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016310226 RMS 0.002564723 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10077 -0.00090 0.00571 0.00773 0.01072 Eigenvalues --- 0.01152 0.01332 0.01590 0.02017 0.02247 Eigenvalues --- 0.02718 0.02858 0.03067 0.03270 0.03774 Eigenvalues --- 0.03862 0.03962 0.04281 0.04629 0.05051 Eigenvalues --- 0.05667 0.05885 0.06201 0.06425 0.07032 Eigenvalues --- 0.07520 0.08287 0.08798 0.09475 0.10199 Eigenvalues --- 0.10654 0.10997 0.11162 0.14156 0.14642 Eigenvalues --- 0.16271 0.17068 0.19978 0.23329 0.25550 Eigenvalues --- 0.30422 0.31742 0.32944 0.34937 0.36825 Eigenvalues --- 0.37099 0.38063 0.40107 0.40424 0.40526 Eigenvalues --- 0.41619 0.42117 0.43019 0.45467 0.47544 Eigenvalues --- 0.48382 0.49026 0.60719 0.67203 0.77607 Eigenvalues --- 0.99287 0.99963 1.13200 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 D8 1 -0.60319 -0.45894 -0.21451 0.18276 -0.15067 R3 D49 D52 D59 D85 1 0.14821 -0.14554 -0.13585 0.12068 0.12013 RFO step: Lambda0=7.521631013D-06 Lambda=-3.65713905D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08093639 RMS(Int)= 0.00306049 Iteration 2 RMS(Cart)= 0.00392612 RMS(Int)= 0.00065258 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00065256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07864 -0.00106 0.00000 0.00142 0.00142 2.08006 R2 2.66891 -0.01631 0.00000 -0.05743 -0.05698 2.61193 R3 2.63575 -0.00597 0.00000 -0.00642 -0.00585 2.62990 R4 2.07768 -0.00138 0.00000 -0.00111 -0.00111 2.07657 R5 2.63843 -0.00301 0.00000 0.00688 0.00676 2.64519 R6 2.12720 -0.00099 0.00000 0.00489 0.00489 2.13208 R7 2.12994 -0.00335 0.00000 -0.00355 -0.00355 2.12639 R8 2.88257 -0.00331 0.00000 -0.01629 -0.01718 2.86539 R9 2.84247 -0.01124 0.00000 -0.06457 -0.06471 2.77775 R10 2.12909 -0.00086 0.00000 -0.00223 -0.00223 2.12686 R11 2.12664 -0.00029 0.00000 -0.00012 -0.00012 2.12652 R12 2.81341 0.00071 0.00000 -0.00661 -0.00708 2.80633 R13 2.66073 0.00393 0.00000 -0.00302 -0.00248 2.65825 R14 2.63850 0.01223 0.00000 0.04887 0.04944 2.68795 R15 2.30304 0.00419 0.00000 0.00837 0.00837 2.31141 R16 2.83280 -0.00332 0.00000 -0.00491 -0.00514 2.82766 R17 2.30520 0.00543 0.00000 0.00388 0.00388 2.30908 R18 2.81487 -0.00279 0.00000 -0.02261 -0.02277 2.79210 R19 2.08537 -0.00061 0.00000 -0.00192 -0.00192 2.08345 R20 4.02619 0.00201 0.00000 0.00754 0.00766 4.03385 R21 2.08397 -0.00030 0.00000 0.00012 0.00012 2.08409 R22 4.15734 0.00334 0.00000 0.04157 0.04165 4.19899 R23 2.06706 -0.00004 0.00000 0.00230 0.00230 2.06936 R24 2.65773 0.00425 0.00000 0.00568 0.00539 2.66312 R25 2.06348 -0.00043 0.00000 -0.00082 -0.00082 2.06266 A1 2.10796 -0.00132 0.00000 -0.00340 -0.00352 2.10444 A2 2.10459 0.00037 0.00000 -0.02144 -0.02158 2.08301 A3 2.06165 0.00095 0.00000 0.01860 0.01785 2.07949 A4 2.10196 -0.00145 0.00000 0.01612 0.01648 2.11844 A5 2.05122 0.00352 0.00000 0.00112 -0.00017 2.05104 A6 2.12333 -0.00209 0.00000 -0.02083 -0.02038 2.10294 A7 1.87120 -0.00005 0.00000 -0.00082 -0.00114 1.87007 A8 1.91309 -0.00074 0.00000 -0.02623 -0.02479 1.88830 A9 1.86789 -0.00078 0.00000 -0.02056 -0.01952 1.84838 A10 1.91352 0.00033 0.00000 0.03062 0.03076 1.94428 A11 1.93328 -0.00068 0.00000 -0.01051 -0.01089 1.92239 A12 1.96210 0.00181 0.00000 0.02454 0.02196 1.98405 A13 1.91802 -0.00002 0.00000 -0.00890 -0.00931 1.90871 A14 1.90425 0.00119 0.00000 0.01995 0.02152 1.92577 A15 1.99376 -0.00287 0.00000 -0.01907 -0.02064 1.97312 A16 1.84731 -0.00069 0.00000 -0.01807 -0.01828 1.82903 A17 1.89675 0.00283 0.00000 0.02697 0.02781 1.92456 A18 1.89799 -0.00030 0.00000 -0.00100 -0.00079 1.89720 A19 1.87677 0.00198 0.00000 0.00822 0.00817 1.88494 A20 2.00543 0.00532 0.00000 0.03956 0.03994 2.04537 A21 1.91346 -0.00284 0.00000 -0.01130 -0.01213 1.90133 A22 2.36410 -0.00249 0.00000 -0.02848 -0.02810 2.33600 A23 2.01666 0.00537 0.00000 0.01611 0.01642 2.03308 A24 1.91032 -0.00410 0.00000 -0.01553 -0.01625 1.89408 A25 2.35620 -0.00127 0.00000 -0.00063 -0.00032 2.35588 A26 2.09436 -0.00255 0.00000 -0.03543 -0.03529 2.05907 A27 2.06826 0.00235 0.00000 0.01810 0.01844 2.08670 A28 1.66890 -0.00128 0.00000 0.00584 0.00524 1.67414 A29 2.03216 -0.00029 0.00000 0.01928 0.01914 2.05130 A30 1.72062 0.00393 0.00000 0.00969 0.00898 1.72960 A31 1.71765 -0.00153 0.00000 -0.02065 -0.01967 1.69798 A32 2.11341 -0.00185 0.00000 -0.01260 -0.01271 2.10070 A33 2.11896 -0.00022 0.00000 -0.01499 -0.01477 2.10419 A34 1.57724 -0.00025 0.00000 -0.00061 -0.00103 1.57621 A35 2.00241 0.00163 0.00000 0.02674 0.02666 2.02907 A36 1.71205 0.00308 0.00000 0.00111 0.00052 1.71256 A37 1.71866 -0.00157 0.00000 0.00032 0.00115 1.71981 A38 1.82356 -0.00096 0.00000 0.01133 0.01114 1.83470 A39 2.07067 -0.00154 0.00000 -0.01894 -0.01853 2.05214 A40 1.84735 0.00357 0.00000 0.01222 0.01179 1.85914 A41 1.56029 0.00062 0.00000 -0.02751 -0.02675 1.53354 A42 1.87300 -0.00129 0.00000 0.02805 0.02668 1.89968 A43 2.20981 -0.00135 0.00000 0.00025 0.00031 2.21012 A44 1.67414 0.00188 0.00000 0.02139 0.02309 1.69723 A45 1.87493 0.00145 0.00000 0.00667 0.00662 1.88155 A46 2.12068 -0.00141 0.00000 0.00836 0.00834 2.12902 A47 1.87180 -0.00271 0.00000 -0.04605 -0.04767 1.82413 A48 1.54697 0.00128 0.00000 0.01299 0.01261 1.55958 A49 2.21005 -0.00030 0.00000 -0.00962 -0.00966 2.20038 D1 -0.00985 0.00039 0.00000 0.02339 0.02364 0.01379 D2 3.00985 0.00001 0.00000 -0.01071 -0.01084 2.99901 D3 -3.00862 0.00040 0.00000 0.07444 0.07470 -2.93391 D4 0.01108 0.00002 0.00000 0.04033 0.04023 0.05131 D5 2.72597 -0.00077 0.00000 0.04281 0.04320 2.76917 D6 -0.06904 0.00046 0.00000 0.04062 0.04086 -0.02818 D7 -1.81733 0.00249 0.00000 0.04236 0.04182 -1.77551 D8 -0.55815 -0.00092 0.00000 -0.00660 -0.00575 -0.56390 D9 2.93002 0.00031 0.00000 -0.00879 -0.00808 2.92193 D10 1.18173 0.00234 0.00000 -0.00705 -0.00713 1.17461 D11 0.60682 0.00118 0.00000 0.00587 0.00505 0.61187 D12 -2.98944 -0.00006 0.00000 0.01578 0.01548 -2.97395 D13 -1.19605 -0.00205 0.00000 -0.00074 -0.00021 -1.19626 D14 -2.65826 0.00085 0.00000 -0.02591 -0.02638 -2.68464 D15 0.02867 -0.00039 0.00000 -0.01600 -0.01595 0.01273 D16 1.82206 -0.00238 0.00000 -0.03252 -0.03164 1.79042 D17 2.18788 -0.00118 0.00000 0.13463 0.13497 2.32285 D18 0.16970 -0.00102 0.00000 0.14997 0.15008 0.31978 D19 -1.95841 0.00046 0.00000 0.14951 0.14955 -1.80887 D20 0.13834 -0.00088 0.00000 0.13306 0.13336 0.27170 D21 -1.87984 -0.00071 0.00000 0.14840 0.14847 -1.73137 D22 2.27523 0.00077 0.00000 0.14794 0.14794 2.42317 D23 -2.02021 -0.00151 0.00000 0.10690 0.10761 -1.91260 D24 2.24480 -0.00134 0.00000 0.12224 0.12272 2.36752 D25 0.11669 0.00013 0.00000 0.12178 0.12219 0.23887 D26 1.45070 -0.00017 0.00000 -0.12334 -0.12306 1.32765 D27 -1.24530 0.00036 0.00000 -0.13313 -0.13348 -1.37878 D28 -3.05878 0.00005 0.00000 -0.12006 -0.12117 3.10324 D29 -2.79818 -0.00105 0.00000 -0.14177 -0.14090 -2.93908 D30 0.78900 -0.00052 0.00000 -0.15157 -0.15132 0.63768 D31 -1.02448 -0.00083 0.00000 -0.13849 -0.13901 -1.16349 D32 -0.65069 0.00018 0.00000 -0.09205 -0.09245 -0.74314 D33 2.93650 0.00071 0.00000 -0.10185 -0.10287 2.83362 D34 1.12302 0.00040 0.00000 -0.08877 -0.09056 1.03245 D35 0.46562 0.00072 0.00000 -0.08172 -0.08038 0.38523 D36 -3.00084 -0.00073 0.00000 -0.08690 -0.08551 -3.08635 D37 -1.19866 -0.00053 0.00000 -0.07917 -0.07697 -1.27563 D38 2.61407 0.00084 0.00000 -0.08614 -0.08615 2.52792 D39 -0.85239 -0.00061 0.00000 -0.09133 -0.09128 -0.94367 D40 0.94979 -0.00041 0.00000 -0.08359 -0.08274 0.86705 D41 -1.66593 0.00136 0.00000 -0.09372 -0.09343 -1.75936 D42 1.15080 -0.00009 0.00000 -0.09890 -0.09856 1.05224 D43 2.95298 0.00011 0.00000 -0.09117 -0.09002 2.86296 D44 3.06900 0.00065 0.00000 0.02059 0.02064 3.08964 D45 -0.05475 0.00120 0.00000 0.03164 0.03172 -0.02303 D46 -3.07889 -0.00097 0.00000 0.01856 0.01844 -3.06045 D47 0.05975 -0.00076 0.00000 0.00614 0.00565 0.06540 D48 -1.94635 -0.00075 0.00000 -0.09902 -0.09768 -2.04404 D49 2.63698 -0.00043 0.00000 -0.06673 -0.06639 2.57059 D50 0.02816 -0.00116 0.00000 -0.05809 -0.05789 -0.02973 D51 1.21832 -0.00016 0.00000 -0.08582 -0.08509 1.13323 D52 -0.48153 0.00017 0.00000 -0.05353 -0.05380 -0.53533 D53 -3.09035 -0.00056 0.00000 -0.04489 -0.04530 -3.13565 D54 1.88043 -0.00179 0.00000 -0.08286 -0.08327 1.79715 D55 -0.04256 0.00009 0.00000 -0.04296 -0.04226 -0.08482 D56 -2.79648 0.00069 0.00000 -0.05330 -0.05266 -2.84914 D57 -1.26493 -0.00151 0.00000 -0.09868 -0.09943 -1.36436 D58 3.09527 0.00038 0.00000 -0.05878 -0.05842 3.03685 D59 0.34135 0.00098 0.00000 -0.06911 -0.06882 0.27253 D60 2.85226 0.00077 0.00000 -0.05336 -0.05422 2.79804 D61 -1.34533 -0.00077 0.00000 -0.07957 -0.07991 -1.42525 D62 0.89608 -0.00228 0.00000 -0.08345 -0.08413 0.81195 D63 0.73117 0.00289 0.00000 -0.02019 -0.02089 0.71028 D64 2.81677 0.00134 0.00000 -0.04639 -0.04658 2.77019 D65 -1.22500 -0.00016 0.00000 -0.05028 -0.05080 -1.27580 D66 -1.33736 0.00260 0.00000 -0.03749 -0.03800 -1.37536 D67 0.74823 0.00105 0.00000 -0.06370 -0.06369 0.68454 D68 2.98965 -0.00046 0.00000 -0.06759 -0.06791 2.92173 D69 -3.10543 -0.00061 0.00000 -0.05746 -0.05657 3.12119 D70 -1.17979 0.00102 0.00000 -0.05280 -0.05245 -1.23224 D71 1.05651 0.00061 0.00000 -0.06803 -0.06774 0.98877 D72 -0.98486 -0.00224 0.00000 -0.07024 -0.06959 -1.05444 D73 0.94078 -0.00061 0.00000 -0.06558 -0.06546 0.87532 D74 -3.10610 -0.00102 0.00000 -0.08081 -0.08075 3.09633 D75 1.05090 -0.00019 0.00000 -0.04215 -0.04149 1.00941 D76 2.97654 0.00145 0.00000 -0.03749 -0.03736 2.93917 D77 -1.07035 0.00103 0.00000 -0.05272 -0.05266 -1.12300 D78 0.00827 0.00074 0.00000 0.05968 0.06009 0.06836 D79 -1.77477 -0.00086 0.00000 0.05109 0.05057 -1.72421 D80 2.73658 -0.00019 0.00000 0.07616 0.07644 2.81303 D81 1.94817 0.00070 0.00000 0.08984 0.09022 2.03839 D82 0.16513 -0.00091 0.00000 0.08125 0.08069 0.24583 D83 -1.60670 -0.00024 0.00000 0.10632 0.10657 -1.50013 D84 -2.54454 -0.00020 0.00000 0.07649 0.07669 -2.46785 D85 1.95561 -0.00180 0.00000 0.06790 0.06716 2.02277 D86 0.18378 -0.00113 0.00000 0.09297 0.09304 0.27682 Item Value Threshold Converged? Maximum Force 0.016310 0.000450 NO RMS Force 0.002565 0.000300 NO Maximum Displacement 0.398572 0.001800 NO RMS Displacement 0.080919 0.001200 NO Predicted change in Energy=-2.225105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088752 2.202867 -0.755387 2 1 0 -5.274783 3.134998 -1.310463 3 6 0 -4.401561 2.223803 0.443670 4 1 0 -4.036838 3.165119 0.877747 5 6 0 -4.277428 -0.232827 0.441734 6 1 0 -3.213543 -0.314954 0.075193 7 1 0 -4.456230 -1.098595 1.137891 8 6 0 -5.198457 -0.290991 -0.761381 9 1 0 -6.037259 -1.012361 -0.554622 10 1 0 -4.657577 -0.725493 -1.647368 11 8 0 -7.654572 -0.941299 1.167700 12 6 0 -6.713627 -0.412212 2.069618 13 6 0 -8.005520 0.084276 0.246695 14 8 0 -6.335949 -1.142130 2.975523 15 8 0 -8.885058 -0.183623 -0.558115 16 6 0 -4.351872 1.035255 1.181400 17 1 0 -3.954310 1.049549 2.209643 18 6 0 -5.743874 1.037112 -1.140892 19 1 0 -6.463328 1.048383 -1.976679 20 6 0 -6.424154 1.006649 1.692708 21 1 0 -6.192497 1.708661 2.500587 22 6 0 -7.182202 1.276598 0.535766 23 1 0 -7.443010 2.265560 0.154545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100720 0.000000 3 C 1.382175 2.160966 0.000000 4 H 2.167852 2.514295 1.098873 0.000000 5 C 2.832658 3.925195 2.459765 3.434244 0.000000 6 H 3.247413 4.250990 2.827092 3.665081 1.128250 7 H 3.858010 4.958606 3.394593 4.292182 1.125237 8 C 2.496277 3.470549 2.900238 3.997599 1.516300 9 H 3.358224 4.284069 3.760965 4.848166 2.167350 10 H 3.091413 3.924008 3.624408 4.679571 2.179812 11 O 4.490822 5.331124 4.596104 5.480397 3.526197 12 C 4.178458 5.106653 3.864961 4.624181 2.935515 13 C 3.741675 4.380476 4.195819 5.063622 3.746634 14 O 5.163740 6.147323 4.634830 5.314036 3.388869 15 O 4.488451 4.961185 5.186619 6.064735 4.715122 16 C 2.378541 3.386749 1.399772 2.174345 1.469924 17 H 3.377648 4.299289 2.167387 2.501279 2.207803 18 C 1.391684 2.156368 2.391835 3.393713 2.503580 19 H 2.171139 2.492076 3.389776 4.303043 3.502625 20 C 3.034371 3.856158 2.670663 3.320005 2.776628 21 H 3.473307 4.171419 2.775559 3.066227 3.416978 22 C 2.628228 3.240440 2.938986 3.684668 3.274892 23 H 2.524765 2.757422 3.055446 3.596421 4.042935 6 7 8 9 10 6 H 0.000000 7 H 1.813200 0.000000 8 C 2.154139 2.193253 0.000000 9 H 2.975973 2.317691 1.125484 0.000000 10 H 2.284949 2.817341 1.125307 1.783230 0.000000 11 O 4.616126 3.202346 3.190104 2.363714 4.117422 12 C 4.029613 2.536745 3.213252 2.775660 4.259280 13 C 4.811636 3.845890 3.006101 2.391395 3.930893 14 O 4.341148 2.629094 3.997848 3.545135 4.935752 15 O 5.708275 4.829919 3.693761 2.965936 4.399055 16 C 2.083879 2.136843 2.500006 3.169705 3.345985 17 H 2.639409 2.452570 3.488830 4.028810 4.303707 18 C 3.116010 3.378183 1.485047 2.151773 2.131510 19 H 4.077985 4.282348 2.206982 2.539773 2.552610 20 C 3.830275 2.934722 3.034593 3.045748 4.156587 21 H 4.341856 3.571029 3.953120 4.094186 5.048426 22 C 4.300630 3.665381 2.841684 2.781936 3.892065 23 H 4.955173 4.604928 3.523193 3.636457 4.466758 11 12 13 14 15 11 O 0.000000 12 C 1.406686 0.000000 13 C 1.422399 2.288784 0.000000 14 O 2.246625 1.223146 3.426083 0.000000 15 O 2.250912 3.416481 1.221914 4.461310 0.000000 16 C 3.848997 2.908948 3.889367 3.449123 5.006131 17 H 4.329094 3.125729 4.604044 3.325994 5.787354 18 C 3.590888 3.653537 2.819280 4.695160 3.420067 19 H 3.907048 4.309119 2.872499 5.416538 3.065117 20 C 2.363062 1.496336 2.332905 2.504126 3.541045 21 H 3.307043 2.226075 3.317485 2.893640 4.492914 22 C 2.354048 2.329021 1.477514 3.538192 2.495704 23 H 3.369746 3.371938 2.254531 4.560247 2.930168 16 17 18 19 20 16 C 0.000000 17 H 1.102517 0.000000 18 C 2.707529 3.798523 0.000000 19 H 3.798932 4.880621 1.102852 0.000000 20 C 2.134621 2.523725 2.914275 3.669833 0.000000 21 H 2.362547 2.351288 3.729961 4.533787 1.095059 22 C 2.913049 3.643172 2.222008 2.623212 1.409264 23 H 3.481841 4.227663 2.464611 2.642615 2.233578 21 22 23 21 H 0.000000 22 C 2.242034 0.000000 23 H 2.716217 1.091511 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 -2.168071 1.108018 -0.440608 2 1 0 -2.655421 1.929847 -0.987115 3 6 0 -2.388039 -0.206818 -0.805613 4 1 0 -3.039656 -0.464262 -1.652159 5 6 0 -1.230860 -0.986728 1.220003 6 1 0 -2.155222 -1.220046 1.823382 7 1 0 -0.441639 -1.730030 1.521320 8 6 0 -0.803868 0.433041 1.537966 9 1 0 0.303767 0.453946 1.736518 10 1 0 -1.274886 0.776872 2.500378 11 8 0 2.073273 -0.169453 0.298684 12 6 0 1.301939 -1.211678 -0.246822 13 6 0 1.565689 1.061415 -0.201859 14 8 0 1.632123 -2.356069 0.031447 15 8 0 2.181657 2.070628 0.106598 16 6 0 -1.606300 -1.189238 -0.186664 17 1 0 -1.637981 -2.225582 -0.561537 18 6 0 -1.152593 1.399137 0.465393 19 1 0 -0.818029 2.438929 0.617650 20 6 0 0.232217 -0.622797 -1.111654 21 1 0 -0.081178 -1.195252 -1.990991 22 6 0 0.372694 0.776814 -1.025760 23 1 0 -0.033032 1.507733 -1.727572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2306805 0.8728271 0.6672461 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3963481472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998361 -0.034319 0.007190 0.045229 Ang= -6.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.463960694793E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9990 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 -0.009802096 0.005185580 -0.015171300 2 1 0.000967637 0.000979346 -0.000191907 3 6 0.007112784 -0.001285818 0.014968415 4 1 0.000058118 0.000683879 -0.000547240 5 6 0.008050972 -0.013895773 -0.003869949 6 1 0.001013028 -0.003195630 0.000447609 7 1 -0.001180480 -0.000334150 -0.002551652 8 6 -0.004106667 -0.005594183 -0.001644736 9 1 -0.000532803 -0.000334312 -0.000775809 10 1 0.002180394 0.001834210 0.000352660 11 8 -0.003640063 0.002479710 -0.002608821 12 6 0.000417655 0.000892034 0.002254516 13 6 -0.000924292 -0.006718053 0.001448715 14 8 -0.002681216 0.001834695 -0.006373445 15 8 0.004756918 -0.001002427 0.004019186 16 6 -0.001153069 0.015264254 0.007762539 17 1 0.000589516 -0.001470123 -0.000108853 18 6 -0.002104132 -0.000309597 -0.000840126 19 1 0.000216547 0.000019455 0.000725055 20 6 -0.002485835 -0.000100079 0.004273553 21 1 0.000535763 0.002130863 -0.002099350 22 6 0.005453736 0.003342879 -0.000567132 23 1 -0.002742417 -0.000406762 0.001098073 ------------------------------------------------------------------- Cartesian Forces: Max 0.015264254 RMS 0.004728299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018238719 RMS 0.002475497 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10069 -0.00185 0.00567 0.00797 0.01072 Eigenvalues --- 0.01161 0.01328 0.01600 0.02018 0.02249 Eigenvalues --- 0.02732 0.02866 0.03086 0.03307 0.03780 Eigenvalues --- 0.03871 0.03985 0.04290 0.04633 0.05025 Eigenvalues --- 0.05666 0.05876 0.06173 0.06412 0.07023 Eigenvalues --- 0.07516 0.08289 0.08771 0.09556 0.10195 Eigenvalues --- 0.10706 0.10875 0.11126 0.14171 0.14436 Eigenvalues --- 0.16250 0.16936 0.19581 0.23288 0.25609 Eigenvalues --- 0.30296 0.31554 0.32825 0.34997 0.36960 Eigenvalues --- 0.37076 0.38322 0.40105 0.40441 0.40532 Eigenvalues --- 0.41739 0.42116 0.42993 0.45410 0.47560 Eigenvalues --- 0.48446 0.49033 0.60460 0.67303 0.77189 Eigenvalues --- 0.99384 0.99972 1.12766 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 D8 1 0.60416 0.45849 0.21439 -0.17889 0.15129 R3 D49 D52 D59 D85 1 -0.14657 0.14102 0.13174 -0.12473 -0.11911 RFO step: Lambda0=9.480881233D-05 Lambda=-4.00265611D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08023056 RMS(Int)= 0.00278711 Iteration 2 RMS(Cart)= 0.00361667 RMS(Int)= 0.00059733 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00059731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08006 0.00076 0.00000 -0.00109 -0.00109 2.07897 R2 2.61193 0.01556 0.00000 0.01503 0.01566 2.62759 R3 2.62990 0.00292 0.00000 0.00163 0.00208 2.63198 R4 2.07657 0.00039 0.00000 0.00089 0.00089 2.07746 R5 2.64519 0.00029 0.00000 -0.00400 -0.00386 2.64133 R6 2.13208 0.00104 0.00000 -0.00245 -0.00245 2.12964 R7 2.12639 -0.00113 0.00000 0.00038 0.00038 2.12678 R8 2.86539 0.00423 0.00000 0.00913 0.00860 2.87400 R9 2.77775 0.01824 0.00000 0.02750 0.02738 2.80514 R10 2.12686 0.00047 0.00000 -0.00053 -0.00053 2.12632 R11 2.12652 0.00006 0.00000 0.00065 0.00065 2.12717 R12 2.80633 0.00540 0.00000 0.00513 0.00483 2.81116 R13 2.65825 -0.00145 0.00000 0.00144 0.00168 2.65994 R14 2.68795 -0.00760 0.00000 -0.01616 -0.01588 2.67206 R15 2.31141 -0.00664 0.00000 -0.00326 -0.00326 2.30815 R16 2.82766 -0.00089 0.00000 -0.00419 -0.00431 2.82335 R17 2.30908 -0.00585 0.00000 -0.00142 -0.00142 2.30766 R18 2.79210 0.00297 0.00000 0.00917 0.00911 2.80120 R19 2.08345 0.00009 0.00000 0.00035 0.00035 2.08380 R20 4.03385 0.00194 0.00000 0.00413 0.00413 4.03798 R21 2.08409 -0.00069 0.00000 -0.00085 -0.00085 2.08324 R22 4.19899 0.00111 0.00000 -0.03450 -0.03458 4.16441 R23 2.06936 -0.00007 0.00000 -0.00116 -0.00116 2.06820 R24 2.66312 0.00011 0.00000 0.00059 0.00019 2.66331 R25 2.06266 -0.00010 0.00000 0.00052 0.00052 2.06318 A1 2.10444 0.00036 0.00000 -0.00122 -0.00096 2.10348 A2 2.08301 0.00238 0.00000 0.01498 0.01525 2.09826 A3 2.07949 -0.00271 0.00000 -0.01018 -0.01090 2.06859 A4 2.11844 -0.00097 0.00000 -0.01178 -0.01130 2.10714 A5 2.05104 0.00030 0.00000 0.00972 0.00876 2.05980 A6 2.10294 0.00063 0.00000 0.00211 0.00258 2.10553 A7 1.87007 -0.00123 0.00000 -0.00354 -0.00392 1.86615 A8 1.88830 0.00148 0.00000 0.00669 0.00773 1.89603 A9 1.84838 0.00202 0.00000 0.01303 0.01381 1.86219 A10 1.94428 -0.00122 0.00000 -0.01431 -0.01388 1.93040 A11 1.92239 0.00293 0.00000 -0.00049 0.00023 1.92262 A12 1.98405 -0.00372 0.00000 0.00005 -0.00263 1.98142 A13 1.90871 -0.00055 0.00000 0.00474 0.00499 1.91370 A14 1.92577 -0.00139 0.00000 -0.01332 -0.01199 1.91378 A15 1.97312 0.00278 0.00000 0.01171 0.00920 1.98231 A16 1.82903 0.00103 0.00000 0.01375 0.01337 1.84241 A17 1.92456 -0.00124 0.00000 -0.00716 -0.00632 1.91824 A18 1.89720 -0.00080 0.00000 -0.00984 -0.00917 1.88803 A19 1.88494 -0.00104 0.00000 -0.00226 -0.00230 1.88264 A20 2.04537 -0.00412 0.00000 -0.01350 -0.01326 2.03210 A21 1.90133 0.00259 0.00000 0.00378 0.00335 1.90468 A22 2.33600 0.00155 0.00000 0.00978 0.00998 2.34598 A23 2.03308 -0.00350 0.00000 -0.00520 -0.00503 2.02804 A24 1.89408 0.00208 0.00000 0.00656 0.00618 1.90026 A25 2.35588 0.00142 0.00000 -0.00119 -0.00103 2.35486 A26 2.05907 0.00075 0.00000 0.01729 0.01688 2.07595 A27 2.08670 0.00011 0.00000 -0.00460 -0.00425 2.08245 A28 1.67414 -0.00175 0.00000 -0.00736 -0.00776 1.66638 A29 2.05130 -0.00076 0.00000 -0.00906 -0.00889 2.04241 A30 1.72960 0.00085 0.00000 -0.00630 -0.00685 1.72275 A31 1.69798 0.00071 0.00000 0.00535 0.00606 1.70404 A32 2.10070 0.00213 0.00000 -0.00390 -0.00456 2.09615 A33 2.10419 -0.00081 0.00000 0.00605 0.00639 2.11058 A34 1.57621 -0.00149 0.00000 0.01586 0.01559 1.59180 A35 2.02907 -0.00134 0.00000 -0.00596 -0.00567 2.02341 A36 1.71256 0.00103 0.00000 0.01119 0.01053 1.72309 A37 1.71981 0.00066 0.00000 -0.01558 -0.01483 1.70498 A38 1.83470 0.00027 0.00000 -0.02236 -0.02182 1.81287 A39 2.05214 0.00167 0.00000 0.01406 0.01413 2.06627 A40 1.85914 -0.00218 0.00000 0.00030 0.00016 1.85930 A41 1.53354 -0.00061 0.00000 0.01676 0.01770 1.55124 A42 1.89968 0.00097 0.00000 -0.01491 -0.01671 1.88297 A43 2.21012 0.00035 0.00000 -0.00309 -0.00310 2.20702 A44 1.69723 -0.00078 0.00000 -0.00132 -0.00004 1.69719 A45 1.88155 -0.00142 0.00000 -0.00487 -0.00510 1.87645 A46 2.12902 0.00032 0.00000 -0.00556 -0.00563 2.12340 A47 1.82413 0.00174 0.00000 0.03684 0.03497 1.85910 A48 1.55958 -0.00022 0.00000 -0.01111 -0.01071 1.54887 A49 2.20038 0.00082 0.00000 0.00104 0.00107 2.20146 D1 0.01379 0.00013 0.00000 -0.00698 -0.00701 0.00678 D2 2.99901 -0.00015 0.00000 -0.00635 -0.00640 2.99260 D3 -2.93391 -0.00025 0.00000 -0.02975 -0.02974 -2.96365 D4 0.05131 -0.00054 0.00000 -0.02912 -0.02913 0.02217 D5 2.76917 -0.00065 0.00000 -0.04026 -0.03985 2.72933 D6 -0.02818 -0.00034 0.00000 -0.02620 -0.02601 -0.05419 D7 -1.77551 -0.00012 0.00000 -0.01822 -0.01887 -1.79437 D8 -0.56390 -0.00049 0.00000 -0.01956 -0.01900 -0.58290 D9 2.92193 -0.00018 0.00000 -0.00549 -0.00516 2.91677 D10 1.17461 0.00004 0.00000 0.00249 0.00198 1.17659 D11 0.61187 0.00055 0.00000 -0.00687 -0.00740 0.60446 D12 -2.97395 0.00059 0.00000 -0.00025 -0.00035 -2.97431 D13 -1.19626 0.00039 0.00000 0.00056 0.00115 -1.19511 D14 -2.68464 0.00011 0.00000 -0.00755 -0.00810 -2.69274 D15 0.01273 0.00016 0.00000 -0.00094 -0.00105 0.01167 D16 1.79042 -0.00004 0.00000 -0.00013 0.00045 1.79087 D17 2.32285 -0.00116 0.00000 -0.15686 -0.15645 2.16640 D18 0.31978 -0.00132 0.00000 -0.16868 -0.16864 0.15114 D19 -1.80887 -0.00122 0.00000 -0.15442 -0.15443 -1.96329 D20 0.27170 0.00013 0.00000 -0.14843 -0.14841 0.12329 D21 -1.73137 -0.00003 0.00000 -0.16025 -0.16060 -1.89197 D22 2.42317 0.00007 0.00000 -0.14598 -0.14638 2.27679 D23 -1.91260 0.00011 0.00000 -0.13618 -0.13561 -2.04821 D24 2.36752 -0.00005 0.00000 -0.14800 -0.14780 2.21972 D25 0.23887 0.00005 0.00000 -0.13374 -0.13358 0.10529 D26 1.32765 0.00060 0.00000 0.11368 0.11387 1.44152 D27 -1.37878 0.00034 0.00000 0.10624 0.10599 -1.27279 D28 3.10324 -0.00076 0.00000 0.10621 0.10535 -3.07460 D29 -2.93908 0.00169 0.00000 0.11636 0.11693 -2.82215 D30 0.63768 0.00143 0.00000 0.10892 0.10905 0.74673 D31 -1.16349 0.00034 0.00000 0.10889 0.10841 -1.05508 D32 -0.74314 -0.00044 0.00000 0.09689 0.09668 -0.64645 D33 2.83362 -0.00070 0.00000 0.08945 0.08880 2.92242 D34 1.03245 -0.00179 0.00000 0.08942 0.08816 1.12061 D35 0.38523 0.00030 0.00000 0.10374 0.10422 0.48945 D36 -3.08635 0.00006 0.00000 0.09253 0.09335 -2.99300 D37 -1.27563 0.00101 0.00000 0.07914 0.08051 -1.19512 D38 2.52792 0.00065 0.00000 0.11293 0.11255 2.64047 D39 -0.94367 0.00041 0.00000 0.10172 0.10168 -0.84199 D40 0.86705 0.00137 0.00000 0.08833 0.08884 0.95589 D41 -1.75936 0.00077 0.00000 0.11999 0.12002 -1.63934 D42 1.05224 0.00054 0.00000 0.10878 0.10915 1.16138 D43 2.86296 0.00149 0.00000 0.09539 0.09630 2.95927 D44 3.08964 0.00048 0.00000 -0.01407 -0.01346 3.07618 D45 -0.02303 0.00014 0.00000 -0.01609 -0.01572 -0.03875 D46 -3.06045 -0.00009 0.00000 -0.02160 -0.02220 -3.08264 D47 0.06540 -0.00025 0.00000 -0.01301 -0.01352 0.05189 D48 -2.04404 -0.00027 0.00000 0.06697 0.06835 -1.97569 D49 2.57059 -0.00024 0.00000 0.05510 0.05534 2.62593 D50 -0.02973 -0.00001 0.00000 0.04001 0.03992 0.01020 D51 1.13323 -0.00056 0.00000 0.06507 0.06611 1.19933 D52 -0.53533 -0.00053 0.00000 0.05320 0.05309 -0.48224 D53 -3.13565 -0.00030 0.00000 0.03811 0.03768 -3.09797 D54 1.79715 0.00145 0.00000 0.07673 0.07547 1.87262 D55 -0.08482 0.00021 0.00000 0.03872 0.03906 -0.04576 D56 -2.84914 0.00075 0.00000 0.06173 0.06179 -2.78735 D57 -1.36436 0.00119 0.00000 0.08758 0.08644 -1.27792 D58 3.03685 -0.00006 0.00000 0.04956 0.05003 3.08688 D59 0.27253 0.00048 0.00000 0.07258 0.07277 0.34530 D60 2.79804 -0.00016 0.00000 0.06467 0.06414 2.86217 D61 -1.42525 0.00143 0.00000 0.08183 0.08138 -1.34386 D62 0.81195 0.00177 0.00000 0.08198 0.08136 0.89331 D63 0.71028 -0.00068 0.00000 0.04990 0.04997 0.76025 D64 2.77019 0.00091 0.00000 0.06706 0.06721 2.83740 D65 -1.27580 0.00125 0.00000 0.06721 0.06719 -1.20861 D66 -1.37536 -0.00028 0.00000 0.05945 0.05930 -1.31606 D67 0.68454 0.00131 0.00000 0.07660 0.07655 0.76109 D68 2.92173 0.00165 0.00000 0.07675 0.07653 2.99826 D69 3.12119 -0.00026 0.00000 0.06853 0.06895 -3.09304 D70 -1.23224 -0.00161 0.00000 0.07152 0.07192 -1.16032 D71 0.98877 -0.00050 0.00000 0.07583 0.07613 1.06491 D72 -1.05444 0.00174 0.00000 0.06828 0.06822 -0.98622 D73 0.87532 0.00039 0.00000 0.07127 0.07118 0.94650 D74 3.09633 0.00150 0.00000 0.07558 0.07540 -3.11146 D75 1.00941 0.00076 0.00000 0.06106 0.06125 1.07066 D76 2.93917 -0.00059 0.00000 0.06405 0.06421 3.00338 D77 -1.12300 0.00052 0.00000 0.06836 0.06843 -1.05457 D78 0.06836 -0.00034 0.00000 -0.04729 -0.04720 0.02115 D79 -1.72421 0.00032 0.00000 -0.05847 -0.05901 -1.78321 D80 2.81303 -0.00108 0.00000 -0.07341 -0.07319 2.73984 D81 2.03839 -0.00065 0.00000 -0.07992 -0.07974 1.95865 D82 0.24583 0.00001 0.00000 -0.09109 -0.09154 0.15428 D83 -1.50013 -0.00139 0.00000 -0.10603 -0.10573 -1.60585 D84 -2.46785 -0.00050 0.00000 -0.07134 -0.07141 -2.53926 D85 2.02277 0.00017 0.00000 -0.08252 -0.08321 1.93956 D86 0.27682 -0.00123 0.00000 -0.09746 -0.09739 0.17943 Item Value Threshold Converged? Maximum Force 0.018239 0.000450 NO RMS Force 0.002475 0.000300 NO Maximum Displacement 0.368827 0.001800 NO RMS Displacement 0.080066 0.001200 NO Predicted change in Energy=-3.136143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.096919 2.235047 -0.745373 2 1 0 -5.265407 3.184855 -1.274330 3 6 0 -4.386722 2.208688 0.449744 4 1 0 -3.988702 3.135365 0.887244 5 6 0 -4.341701 -0.273802 0.426951 6 1 0 -3.270478 -0.464924 0.133722 7 1 0 -4.651405 -1.117446 1.104422 8 6 0 -5.194714 -0.257729 -0.832059 9 1 0 -6.023337 -1.013029 -0.737283 10 1 0 -4.578074 -0.594684 -1.711438 11 8 0 -7.591192 -0.956887 1.245365 12 6 0 -6.703517 -0.351355 2.154561 13 6 0 -7.934096 0.005339 0.267653 14 8 0 -6.359806 -1.028178 3.111454 15 8 0 -8.754071 -0.343184 -0.567456 16 6 0 -4.357691 1.011162 1.169983 17 1 0 -3.940205 1.004944 2.190580 18 6 0 -5.762662 1.080167 -1.148972 19 1 0 -6.502233 1.108725 -1.965983 20 6 0 -6.425035 1.047312 1.709164 21 1 0 -6.191411 1.798830 2.469720 22 6 0 -7.175453 1.250733 0.533667 23 1 0 -7.497568 2.214396 0.134174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100145 0.000000 3 C 1.390461 2.167353 0.000000 4 H 2.168907 2.510941 1.099344 0.000000 5 C 2.870369 3.963571 2.483003 3.458164 0.000000 6 H 3.376172 4.391268 2.914459 3.747762 1.126956 7 H 3.854793 4.954316 3.400268 4.309610 1.125441 8 C 2.496199 3.471596 2.894664 3.990433 1.520853 9 H 3.377619 4.299431 3.803552 4.897755 2.174809 10 H 3.034774 3.866316 3.544886 4.584078 2.175211 11 O 4.513632 5.377003 4.574113 5.463763 3.419883 12 C 4.204789 5.131299 3.850683 4.597121 2.927255 13 C 3.747985 4.428198 4.179924 5.074159 3.606743 14 O 5.207555 6.179195 4.631960 5.282455 3.442149 15 O 4.478134 5.011737 5.159504 6.076610 4.523568 16 C 2.390176 3.394636 1.397732 2.174472 1.484415 17 H 3.386881 4.302763 2.163073 2.497945 2.215125 18 C 1.392786 2.166261 2.392209 3.393663 2.517120 19 H 2.175637 2.513650 3.394266 4.308829 3.507907 20 C 3.033045 3.849034 2.662640 3.312285 2.780233 21 H 3.424182 4.098348 2.739560 3.023653 3.448208 22 C 2.631563 3.264652 2.949872 3.719171 3.219588 23 H 2.556784 2.812155 3.126816 3.705055 4.029434 6 7 8 9 10 6 H 0.000000 7 H 1.809696 0.000000 8 C 2.162948 2.187294 0.000000 9 H 2.938929 2.298908 1.125201 0.000000 10 H 2.265228 2.864912 1.125651 1.792422 0.000000 11 O 4.488468 2.947540 3.247711 2.528284 4.237070 12 C 3.985278 2.429166 3.347410 3.043554 4.418446 13 C 4.689181 3.568878 2.963577 2.387043 3.942045 14 O 4.327596 2.637192 4.183578 3.863447 5.159726 15 O 5.529581 4.497391 3.570202 2.816814 4.337153 16 C 2.105872 2.149777 2.513735 3.241820 3.306040 17 H 2.615284 2.487988 3.507774 4.121170 4.265141 18 C 3.200561 3.337990 1.487603 2.149165 2.127144 19 H 4.162856 4.220046 2.205127 2.498176 2.582399 20 C 3.836679 2.863154 3.110408 3.223581 4.219945 21 H 4.371878 3.569359 4.015543 4.268451 5.080733 22 C 4.283955 3.507827 2.839718 2.840301 3.897748 23 H 5.004702 4.488117 3.513993 3.653638 4.452040 11 12 13 14 15 11 O 0.000000 12 C 1.407577 0.000000 13 C 1.413995 2.280785 0.000000 14 O 2.236892 1.221421 3.410828 0.000000 15 O 2.239473 3.407964 1.221161 4.442534 0.000000 16 C 3.786084 2.885957 3.823160 3.454950 4.917429 17 H 4.251108 3.078431 4.544010 3.291817 5.709424 18 C 3.636751 3.721262 2.806636 4.790922 3.363423 19 H 3.970559 4.376212 2.873469 5.510626 3.022365 20 C 2.364708 1.494055 2.332580 2.505659 3.541312 21 H 3.324516 2.232683 3.332065 2.903817 4.514409 22 C 2.356468 2.327383 1.482332 3.536058 2.499016 23 H 3.361628 3.360887 2.255727 4.546755 2.934672 16 17 18 19 20 16 C 0.000000 17 H 1.102702 0.000000 18 C 2.712242 3.805209 0.000000 19 H 3.800376 4.883827 1.102401 0.000000 20 C 2.136805 2.531390 2.934069 3.676471 0.000000 21 H 2.381652 2.403353 3.714194 4.499812 1.094443 22 C 2.898634 3.643159 2.203712 2.592613 1.409362 23 H 3.518451 4.283271 2.437794 2.573686 2.234504 21 22 23 21 H 0.000000 22 C 2.239877 0.000000 23 H 2.708046 1.091786 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 -2.262942 0.896143 -0.547282 2 1 0 -2.835229 1.593609 -1.176842 3 6 0 -2.362045 -0.476734 -0.744180 4 1 0 -3.007541 -0.885749 -1.534495 5 6 0 -1.068493 -0.918515 1.328706 6 1 0 -1.887859 -1.261404 2.022318 7 1 0 -0.135348 -1.473991 1.624179 8 6 0 -0.877823 0.579986 1.505156 9 1 0 0.194709 0.796580 1.767530 10 1 0 -1.482083 0.937471 2.385022 11 8 0 2.071176 -0.041462 0.294854 12 6 0 1.394117 -1.155504 -0.235970 13 6 0 1.464374 1.124181 -0.227113 14 8 0 1.839238 -2.253832 0.059686 15 8 0 1.978031 2.186446 0.087507 16 6 0 -1.481490 -1.305783 -0.043498 17 1 0 -1.430722 -2.377444 -0.298284 18 6 0 -1.278262 1.375183 0.313403 19 1 0 -1.022390 2.447126 0.340906 20 6 0 0.269272 -0.680316 -1.096853 21 1 0 -0.040745 -1.305526 -1.939947 22 6 0 0.310794 0.728170 -1.069573 23 1 0 -0.105355 1.399246 -1.823546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259943 0.8762710 0.6704841 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4541794057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998732 0.032845 -0.002233 -0.038092 Ang= 5.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491835261799E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9990 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 -0.003599933 0.002183140 -0.005934455 2 1 0.000103463 0.000378002 0.000185947 3 6 0.003133658 -0.000962190 0.005196472 4 1 -0.000095733 0.000191838 -0.000115073 5 6 0.003237894 -0.003564304 -0.000978038 6 1 0.000118008 -0.001532612 0.000527976 7 1 0.000334716 0.000364276 -0.001716304 8 6 -0.002106177 -0.002835708 -0.000057053 9 1 0.000054280 -0.000377683 -0.000330212 10 1 0.000875357 0.001210363 0.000222019 11 8 -0.001621405 0.000976980 -0.000762344 12 6 0.000264945 0.000494309 0.001386819 13 6 -0.000968548 -0.002193276 0.000162181 14 8 -0.000198889 0.000496014 -0.002610178 15 8 0.001734676 -0.000234381 0.001324929 16 6 -0.000482942 0.004735491 0.002285256 17 1 0.000095998 -0.001877438 -0.000213493 18 6 -0.000881539 -0.000773832 0.001132493 19 1 0.000563063 0.000434894 -0.000056504 20 6 -0.001382830 0.000248830 0.002925615 21 1 0.000220266 0.001347810 -0.001543638 22 6 0.002777519 0.001727956 -0.002063304 23 1 -0.002175845 -0.000438480 0.001030889 ------------------------------------------------------------------- Cartesian Forces: Max 0.005934455 RMS 0.001827264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005396885 RMS 0.000883138 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10024 0.00211 0.00389 0.00605 0.00883 Eigenvalues --- 0.01129 0.01222 0.01357 0.01630 0.02253 Eigenvalues --- 0.02695 0.02874 0.03097 0.03376 0.03702 Eigenvalues --- 0.03858 0.04004 0.04179 0.04572 0.05072 Eigenvalues --- 0.05769 0.05895 0.06251 0.06462 0.07042 Eigenvalues --- 0.07581 0.08298 0.08673 0.09420 0.10208 Eigenvalues --- 0.10654 0.10940 0.11277 0.14177 0.14629 Eigenvalues --- 0.16277 0.17505 0.20015 0.23345 0.25757 Eigenvalues --- 0.30692 0.31923 0.33085 0.35084 0.37040 Eigenvalues --- 0.37233 0.39166 0.40107 0.40480 0.40570 Eigenvalues --- 0.41967 0.42543 0.43030 0.45474 0.47590 Eigenvalues --- 0.48764 0.49260 0.60823 0.67595 0.77532 Eigenvalues --- 0.99821 1.00126 1.13020 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 -0.60508 -0.46163 -0.20895 0.17883 0.14809 D8 D49 D52 D59 D85 1 -0.14591 -0.14246 -0.13475 0.12452 0.12152 RFO step: Lambda0=1.476567784D-05 Lambda=-1.24779739D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04980692 RMS(Int)= 0.00103153 Iteration 2 RMS(Cart)= 0.00127787 RMS(Int)= 0.00026717 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00026717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07897 0.00022 0.00000 -0.00045 -0.00045 2.07852 R2 2.62759 0.00540 0.00000 0.00978 0.01002 2.63761 R3 2.63198 0.00071 0.00000 0.00592 0.00601 2.63800 R4 2.07746 0.00008 0.00000 0.00077 0.00077 2.07822 R5 2.64133 -0.00014 0.00000 -0.00200 -0.00187 2.63946 R6 2.12964 0.00023 0.00000 0.00018 0.00018 2.12981 R7 2.12678 -0.00140 0.00000 0.00105 0.00105 2.12782 R8 2.87400 0.00129 0.00000 0.00479 0.00469 2.87868 R9 2.80514 0.00518 0.00000 0.01525 0.01535 2.82049 R10 2.12632 0.00019 0.00000 -0.00158 -0.00158 2.12474 R11 2.12717 -0.00006 0.00000 0.00212 0.00212 2.12929 R12 2.81116 0.00224 0.00000 0.00125 0.00108 2.81224 R13 2.65994 -0.00010 0.00000 0.00089 0.00086 2.66080 R14 2.67206 -0.00230 0.00000 -0.01258 -0.01261 2.65945 R15 2.30815 -0.00238 0.00000 -0.00268 -0.00268 2.30547 R16 2.82335 -0.00064 0.00000 -0.00799 -0.00798 2.81538 R17 2.30766 -0.00200 0.00000 -0.00197 -0.00197 2.30569 R18 2.80120 0.00115 0.00000 0.00644 0.00645 2.80765 R19 2.08380 -0.00015 0.00000 -0.00104 -0.00104 2.08276 R20 4.03798 0.00103 0.00000 0.01612 0.01611 4.05408 R21 2.08324 -0.00032 0.00000 -0.00050 -0.00050 2.08273 R22 4.16441 0.00042 0.00000 -0.04649 -0.04657 4.11784 R23 2.06820 -0.00010 0.00000 -0.00149 -0.00149 2.06671 R24 2.66331 0.00088 0.00000 -0.00063 -0.00072 2.66259 R25 2.06318 -0.00012 0.00000 0.00012 0.00012 2.06330 A1 2.10348 0.00025 0.00000 -0.00208 -0.00210 2.10138 A2 2.09826 0.00095 0.00000 0.00722 0.00722 2.10548 A3 2.06859 -0.00119 0.00000 -0.00632 -0.00636 2.06223 A4 2.10714 -0.00035 0.00000 -0.00521 -0.00564 2.10150 A5 2.05980 0.00020 0.00000 0.00475 0.00441 2.06421 A6 2.10553 0.00012 0.00000 -0.00642 -0.00678 2.09875 A7 1.86615 -0.00071 0.00000 -0.00671 -0.00674 1.85941 A8 1.89603 0.00091 0.00000 -0.00432 -0.00412 1.89192 A9 1.86219 0.00065 0.00000 0.01062 0.01072 1.87290 A10 1.93040 -0.00078 0.00000 0.00559 0.00556 1.93596 A11 1.92262 0.00126 0.00000 -0.00640 -0.00629 1.91633 A12 1.98142 -0.00127 0.00000 0.00088 0.00056 1.98199 A13 1.91370 -0.00029 0.00000 0.01331 0.01330 1.92700 A14 1.91378 -0.00040 0.00000 -0.01217 -0.01202 1.90177 A15 1.98231 0.00091 0.00000 0.00092 0.00018 1.98250 A16 1.84241 0.00043 0.00000 0.00820 0.00823 1.85063 A17 1.91824 -0.00008 0.00000 0.00834 0.00845 1.92669 A18 1.88803 -0.00060 0.00000 -0.01861 -0.01855 1.86947 A19 1.88264 -0.00003 0.00000 -0.00077 -0.00079 1.88185 A20 2.03210 -0.00112 0.00000 -0.00825 -0.00831 2.02379 A21 1.90468 0.00078 0.00000 -0.00053 -0.00058 1.90410 A22 2.34598 0.00034 0.00000 0.00932 0.00926 2.35524 A23 2.02804 -0.00099 0.00000 -0.00533 -0.00534 2.02270 A24 1.90026 0.00039 0.00000 0.00546 0.00546 1.90571 A25 2.35486 0.00060 0.00000 -0.00019 -0.00021 2.35465 A26 2.07595 0.00032 0.00000 0.00045 0.00034 2.07628 A27 2.08245 0.00045 0.00000 0.01950 0.01920 2.10165 A28 1.66638 -0.00121 0.00000 -0.00848 -0.00863 1.65775 A29 2.04241 -0.00084 0.00000 -0.00247 -0.00293 2.03949 A30 1.72275 0.00116 0.00000 -0.00404 -0.00433 1.71842 A31 1.70404 0.00025 0.00000 -0.02812 -0.02766 1.67638 A32 2.09615 0.00064 0.00000 -0.00791 -0.00819 2.08796 A33 2.11058 -0.00052 0.00000 -0.00425 -0.00417 2.10641 A34 1.59180 -0.00070 0.00000 0.03115 0.03098 1.62278 A35 2.02341 -0.00026 0.00000 0.00494 0.00492 2.02833 A36 1.72309 0.00105 0.00000 0.00295 0.00275 1.72584 A37 1.70498 0.00007 0.00000 -0.01439 -0.01398 1.69100 A38 1.81287 -0.00042 0.00000 -0.04197 -0.04160 1.77127 A39 2.06627 0.00079 0.00000 0.01920 0.01886 2.08513 A40 1.85930 -0.00072 0.00000 0.00516 0.00520 1.86450 A41 1.55124 -0.00016 0.00000 0.00207 0.00285 1.55408 A42 1.88297 0.00052 0.00000 0.00170 0.00060 1.88356 A43 2.20702 0.00000 0.00000 -0.00401 -0.00429 2.20273 A44 1.69719 -0.00008 0.00000 0.01866 0.01930 1.71649 A45 1.87645 -0.00041 0.00000 -0.00871 -0.00874 1.86771 A46 2.12340 -0.00023 0.00000 -0.00241 -0.00266 2.12073 A47 1.85910 0.00005 0.00000 0.01156 0.01050 1.86960 A48 1.54887 0.00046 0.00000 -0.00241 -0.00206 1.54681 A49 2.20146 0.00042 0.00000 -0.00001 -0.00007 2.20139 D1 0.00678 0.00014 0.00000 0.03939 0.03943 0.04621 D2 2.99260 0.00002 0.00000 -0.01081 -0.01093 2.98167 D3 -2.96365 -0.00002 0.00000 0.04648 0.04668 -2.91697 D4 0.02217 -0.00015 0.00000 -0.00372 -0.00368 0.01850 D5 2.72933 -0.00032 0.00000 -0.01833 -0.01809 2.71124 D6 -0.05419 0.00016 0.00000 0.00421 0.00421 -0.04999 D7 -1.79437 0.00057 0.00000 0.00256 0.00224 -1.79213 D8 -0.58290 -0.00023 0.00000 -0.02634 -0.02630 -0.60920 D9 2.91677 0.00025 0.00000 -0.00379 -0.00401 2.91276 D10 1.17659 0.00066 0.00000 -0.00545 -0.00598 1.17061 D11 0.60446 0.00054 0.00000 -0.00200 -0.00206 0.60240 D12 -2.97431 0.00016 0.00000 0.04125 0.04165 -2.93265 D13 -1.19511 -0.00017 0.00000 0.00761 0.00798 -1.18713 D14 -2.69274 0.00037 0.00000 -0.05204 -0.05224 -2.74498 D15 0.01167 -0.00001 0.00000 -0.00879 -0.00852 0.00315 D16 1.79087 -0.00034 0.00000 -0.04243 -0.04219 1.74867 D17 2.16640 -0.00071 0.00000 -0.09178 -0.09174 2.07466 D18 0.15114 -0.00084 0.00000 -0.10229 -0.10227 0.04887 D19 -1.96329 -0.00039 0.00000 -0.07015 -0.07021 -2.03350 D20 0.12329 0.00005 0.00000 -0.08427 -0.08429 0.03900 D21 -1.89197 -0.00008 0.00000 -0.09478 -0.09482 -1.98679 D22 2.27679 0.00038 0.00000 -0.06264 -0.06276 2.21403 D23 -2.04821 -0.00006 0.00000 -0.08084 -0.08074 -2.12894 D24 2.21972 -0.00019 0.00000 -0.09135 -0.09127 2.12845 D25 0.10529 0.00027 0.00000 -0.05921 -0.05921 0.04608 D26 1.44152 0.00023 0.00000 0.03830 0.03834 1.47986 D27 -1.27279 0.00029 0.00000 -0.00939 -0.00930 -1.28209 D28 -3.07460 -0.00042 0.00000 0.02607 0.02575 -3.04885 D29 -2.82215 0.00039 0.00000 0.03298 0.03305 -2.78910 D30 0.74673 0.00045 0.00000 -0.01472 -0.01460 0.73213 D31 -1.05508 -0.00025 0.00000 0.02074 0.02045 -1.03463 D32 -0.64645 -0.00059 0.00000 0.03601 0.03589 -0.61057 D33 2.92242 -0.00053 0.00000 -0.01169 -0.01176 2.91067 D34 1.12061 -0.00124 0.00000 0.02378 0.02330 1.14391 D35 0.48945 0.00026 0.00000 0.05874 0.05878 0.54824 D36 -2.99300 -0.00025 0.00000 0.03561 0.03580 -2.95720 D37 -1.19512 0.00032 0.00000 0.02206 0.02259 -1.17253 D38 2.64047 0.00048 0.00000 0.08313 0.08296 2.72343 D39 -0.84199 -0.00004 0.00000 0.06001 0.05998 -0.78201 D40 0.95589 0.00053 0.00000 0.04645 0.04676 1.00265 D41 -1.63934 0.00061 0.00000 0.08704 0.08687 -1.55247 D42 1.16138 0.00010 0.00000 0.06391 0.06389 1.22528 D43 2.95927 0.00066 0.00000 0.05036 0.05068 3.00994 D44 3.07618 0.00044 0.00000 0.02502 0.02528 3.10146 D45 -0.03875 0.00026 0.00000 0.00766 0.00795 -0.03080 D46 -3.08264 -0.00029 0.00000 -0.00348 -0.00390 -3.08654 D47 0.05189 -0.00022 0.00000 -0.01061 -0.01093 0.04095 D48 -1.97569 -0.00036 0.00000 0.01258 0.01324 -1.96244 D49 2.62593 -0.00017 0.00000 0.02818 0.02864 2.65456 D50 0.01020 -0.00025 0.00000 -0.00163 -0.00177 0.00843 D51 1.19933 -0.00055 0.00000 -0.00874 -0.00833 1.19100 D52 -0.48224 -0.00037 0.00000 0.00687 0.00706 -0.47518 D53 -3.09797 -0.00044 0.00000 -0.02295 -0.02334 -3.12131 D54 1.87262 -0.00002 0.00000 0.02718 0.02641 1.89904 D55 -0.04576 0.00006 0.00000 0.00977 0.00998 -0.03578 D56 -2.78735 0.00044 0.00000 0.03558 0.03555 -2.75180 D57 -1.27792 0.00006 0.00000 0.01813 0.01745 -1.26046 D58 3.08688 0.00014 0.00000 0.00073 0.00102 3.08790 D59 0.34530 0.00052 0.00000 0.02653 0.02659 0.37189 D60 2.86217 0.00014 0.00000 0.04730 0.04718 2.90936 D61 -1.34386 0.00087 0.00000 0.06296 0.06291 -1.28095 D62 0.89331 0.00093 0.00000 0.05986 0.05957 0.95288 D63 0.76025 -0.00014 0.00000 0.04963 0.04965 0.80990 D64 2.83740 0.00060 0.00000 0.06529 0.06538 2.90278 D65 -1.20861 0.00065 0.00000 0.06219 0.06203 -1.14658 D66 -1.31606 0.00040 0.00000 0.06016 0.06020 -1.25586 D67 0.76109 0.00113 0.00000 0.07582 0.07593 0.83702 D68 2.99826 0.00119 0.00000 0.07272 0.07258 3.07085 D69 -3.09304 -0.00030 0.00000 0.06443 0.06428 -3.02876 D70 -1.16032 -0.00075 0.00000 0.06477 0.06485 -1.09547 D71 1.06491 -0.00013 0.00000 0.06621 0.06617 1.13107 D72 -0.98622 0.00034 0.00000 0.06266 0.06254 -0.92368 D73 0.94650 -0.00011 0.00000 0.06300 0.06311 1.00962 D74 -3.11146 0.00051 0.00000 0.06444 0.06443 -3.04703 D75 1.07066 0.00034 0.00000 0.06496 0.06487 1.13554 D76 3.00338 -0.00012 0.00000 0.06530 0.06545 3.06883 D77 -1.05457 0.00051 0.00000 0.06673 0.06676 -0.98781 D78 0.02115 0.00009 0.00000 -0.00501 -0.00502 0.01613 D79 -1.78321 0.00031 0.00000 -0.02708 -0.02734 -1.81055 D80 2.73984 -0.00053 0.00000 -0.03315 -0.03302 2.70682 D81 1.95865 -0.00050 0.00000 -0.04973 -0.04972 1.90892 D82 0.15428 -0.00028 0.00000 -0.07180 -0.07204 0.08224 D83 -1.60585 -0.00111 0.00000 -0.07787 -0.07772 -1.68358 D84 -2.53926 -0.00028 0.00000 -0.04752 -0.04754 -2.58680 D85 1.93956 -0.00006 0.00000 -0.06958 -0.06986 1.86970 D86 0.17943 -0.00089 0.00000 -0.07565 -0.07554 0.10388 Item Value Threshold Converged? Maximum Force 0.005397 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.203716 0.001800 NO RMS Displacement 0.049727 0.001200 NO Predicted change in Energy=-7.543156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.078514 2.247729 -0.737729 2 1 0 -5.230316 3.209132 -1.250034 3 6 0 -4.361510 2.190265 0.458413 4 1 0 -3.978692 3.110780 0.922688 5 6 0 -4.383010 -0.298783 0.417297 6 1 0 -3.318069 -0.547709 0.144946 7 1 0 -4.744063 -1.127259 1.088961 8 6 0 -5.205531 -0.239372 -0.863511 9 1 0 -6.022266 -1.011798 -0.841168 10 1 0 -4.545231 -0.509763 -1.735580 11 8 0 -7.546596 -0.961093 1.297903 12 6 0 -6.679881 -0.302725 2.191164 13 6 0 -7.897440 -0.047838 0.286258 14 8 0 -6.315661 -0.951811 3.157826 15 8 0 -8.698502 -0.450986 -0.541061 16 6 0 -4.359132 0.989113 1.171237 17 1 0 -3.976976 0.954165 2.204421 18 6 0 -5.772992 1.107277 -1.144909 19 1 0 -6.518532 1.161904 -1.954779 20 6 0 -6.435810 1.082962 1.701364 21 1 0 -6.198015 1.873218 2.419020 22 6 0 -7.179913 1.233009 0.514339 23 1 0 -7.545748 2.173930 0.098446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099907 0.000000 3 C 1.395763 2.170646 0.000000 4 H 2.170588 2.509373 1.099749 0.000000 5 C 2.881412 3.975347 2.489480 3.470448 0.000000 6 H 3.419468 4.440328 2.946783 3.798137 1.127049 7 H 3.852168 4.950921 3.398515 4.309804 1.125994 8 C 2.493516 3.470186 2.891884 3.989882 1.523332 9 H 3.394979 4.314001 3.834088 4.927782 2.186158 10 H 2.980580 3.812515 3.483893 4.527216 2.169265 11 O 4.531199 5.408134 4.558572 5.426866 3.349985 12 C 4.200905 5.126033 3.819983 4.534035 2.902109 13 C 3.776840 4.481250 4.188263 5.073312 3.525814 14 O 5.190659 6.157974 4.580194 5.192486 3.416443 15 O 4.519519 5.091897 5.175389 6.091415 4.423244 16 C 2.397035 3.398528 1.396742 2.169788 1.492538 17 H 3.397491 4.311495 2.173557 2.508751 2.220035 18 C 1.395967 2.173325 2.394951 3.392417 2.519830 19 H 2.175747 2.519386 3.396140 4.304500 3.510101 20 C 3.024584 3.832043 2.659655 3.279605 2.787837 21 H 3.370253 4.022817 2.705041 2.948891 3.466803 22 C 2.648247 3.289225 2.977057 3.733710 3.190372 23 H 2.606123 2.872502 3.204562 3.779015 4.027268 6 7 8 9 10 6 H 0.000000 7 H 1.805686 0.000000 8 C 2.162076 2.193956 0.000000 9 H 2.915559 2.317872 1.124366 0.000000 10 H 2.245829 2.898080 1.126770 1.798234 0.000000 11 O 4.402345 2.815219 3.266983 2.627124 4.291144 12 C 3.943198 2.375311 3.392457 3.182810 4.474250 13 C 4.608740 3.428304 2.933433 2.390939 3.941892 14 O 4.269228 2.604017 4.232152 4.010191 5.222571 15 O 5.424852 4.330346 3.514200 2.750784 4.322035 16 C 2.121062 2.152666 2.523047 3.289291 3.275797 17 H 2.632721 2.482942 3.513700 4.162192 4.241416 18 C 3.229451 3.322954 1.488173 2.155198 2.114499 19 H 4.192206 4.201590 2.208712 2.492266 2.595465 20 C 3.847315 2.849934 3.136995 3.320167 4.233633 21 H 4.396179 3.589693 4.027787 4.356952 5.066655 22 C 4.268636 3.440119 2.822156 2.866480 3.878265 23 H 5.028196 4.441667 3.496570 3.654140 4.423682 11 12 13 14 15 11 O 0.000000 12 C 1.408033 0.000000 13 C 1.407321 2.275100 0.000000 14 O 2.230381 1.220002 3.400749 0.000000 15 O 2.229100 3.400274 1.220117 4.428377 0.000000 16 C 3.738887 2.845167 3.791844 3.397312 4.882211 17 H 4.151166 2.980881 4.478103 3.164044 5.639586 18 C 3.659393 3.733623 2.809949 4.800819 3.369187 19 H 4.017956 4.400001 2.896051 5.536034 3.058150 20 C 2.361100 1.489834 2.327573 2.505199 3.535709 21 H 3.333001 2.240277 3.335742 2.922407 4.518455 22 C 2.358498 2.328143 1.485744 3.536720 2.501164 23 H 3.356646 3.356041 2.257258 4.543476 2.937345 16 17 18 19 20 16 C 0.000000 17 H 1.102150 0.000000 18 C 2.716155 3.803569 0.000000 19 H 3.803267 4.878689 1.102135 0.000000 20 C 2.145329 2.513070 2.922531 3.657930 0.000000 21 H 2.391672 2.413240 3.670000 4.442838 1.093655 22 C 2.906511 3.632209 2.179069 2.557152 1.408982 23 H 3.564996 4.319617 2.413782 2.509004 2.234170 21 22 23 21 H 0.000000 22 C 2.236470 0.000000 23 H 2.700347 1.091849 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 -2.303162 0.811120 -0.578960 2 1 0 -2.910027 1.444595 -1.242450 3 6 0 -2.353302 -0.579335 -0.689758 4 1 0 -2.966508 -1.053830 -1.469681 5 6 0 -0.991285 -0.849507 1.376502 6 1 0 -1.753175 -1.206918 2.126183 7 1 0 -0.013954 -1.332993 1.657444 8 6 0 -0.895565 0.667669 1.474261 9 1 0 0.144988 0.976812 1.767312 10 1 0 -1.571116 1.024570 2.302430 11 8 0 2.065969 -0.026121 0.282138 12 6 0 1.397678 -1.148255 -0.243942 13 6 0 1.444655 1.126339 -0.233961 14 8 0 1.847447 -2.236197 0.076205 15 8 0 1.949340 2.191002 0.083011 16 6 0 -1.427739 -1.334467 0.034120 17 1 0 -1.302079 -2.409900 -0.171766 18 6 0 -1.315398 1.372109 0.232421 19 1 0 -1.095947 2.451217 0.186932 20 6 0 0.271804 -0.686408 -1.103425 21 1 0 -0.065839 -1.315550 -1.931832 22 6 0 0.294981 0.722248 -1.083899 23 1 0 -0.104386 1.383445 -1.855560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287018 0.8810478 0.6740842 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9398970824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.015331 -0.002525 -0.008489 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497172257951E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9989 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 -0.001405680 -0.000479518 0.000273743 2 1 0.000046696 -0.000152247 0.000135898 3 6 -0.002253429 0.000076743 0.002524220 4 1 0.001494344 0.000032210 -0.001229965 5 6 0.002538153 0.000472865 0.001136167 6 1 -0.000251432 -0.000329699 0.001001608 7 1 0.000425819 0.000418250 -0.002510691 8 6 0.000948956 -0.001119788 -0.000361514 9 1 0.000488839 0.000095855 0.000539631 10 1 0.000128426 -0.000220504 0.000176353 11 8 -0.000358582 -0.001263110 0.001376275 12 6 -0.000371786 0.000161505 0.000802662 13 6 -0.002164080 0.001273628 -0.001328456 14 8 0.000904575 -0.000370270 0.001306529 15 8 -0.000609391 -0.000310709 -0.002067706 16 6 -0.002535831 -0.001549765 -0.002638476 17 1 0.001622573 -0.001050520 -0.001037159 18 6 -0.000008825 0.000952567 0.002095122 19 1 0.000826060 -0.000011371 -0.000576636 20 6 0.000993672 0.001984094 0.002672749 21 1 -0.000380542 0.000750286 -0.000636453 22 6 0.001997477 0.000911486 -0.002660615 23 1 -0.002076012 -0.000271986 0.001006711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672749 RMS 0.001282757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002683160 RMS 0.000780677 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10025 0.00162 0.00541 0.00662 0.00958 Eigenvalues --- 0.01171 0.01202 0.01584 0.01708 0.02260 Eigenvalues --- 0.02773 0.02877 0.03068 0.03379 0.03695 Eigenvalues --- 0.03859 0.04012 0.04179 0.04571 0.05077 Eigenvalues --- 0.05784 0.05907 0.06257 0.06448 0.07041 Eigenvalues --- 0.07610 0.08282 0.08685 0.09380 0.10124 Eigenvalues --- 0.10623 0.10848 0.11220 0.14107 0.14675 Eigenvalues --- 0.16267 0.17569 0.20095 0.23340 0.25779 Eigenvalues --- 0.30759 0.32021 0.33168 0.35095 0.37017 Eigenvalues --- 0.37262 0.39186 0.40108 0.40478 0.40573 Eigenvalues --- 0.41962 0.42564 0.43045 0.45494 0.47583 Eigenvalues --- 0.48762 0.49254 0.60847 0.67602 0.77508 Eigenvalues --- 0.99773 1.00103 1.12777 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 -0.60511 -0.46098 -0.20849 0.17759 0.14958 D8 D49 D52 D59 D85 1 -0.14525 -0.14524 -0.13713 0.12560 0.11898 RFO step: Lambda0=1.165637207D-08 Lambda=-6.29797801D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03397507 RMS(Int)= 0.00051876 Iteration 2 RMS(Cart)= 0.00063070 RMS(Int)= 0.00015928 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07852 -0.00020 0.00000 0.00012 0.00012 2.07865 R2 2.63761 -0.00101 0.00000 -0.00465 -0.00439 2.63322 R3 2.63800 -0.00170 0.00000 -0.00278 -0.00267 2.63533 R4 2.07822 0.00003 0.00000 0.00006 0.00006 2.07829 R5 2.63946 -0.00089 0.00000 -0.00454 -0.00441 2.63505 R6 2.12981 -0.00041 0.00000 -0.00110 -0.00110 2.12871 R7 2.12782 -0.00194 0.00000 -0.00010 -0.00010 2.12773 R8 2.87868 -0.00067 0.00000 0.00105 0.00089 2.87957 R9 2.82049 -0.00068 0.00000 -0.00856 -0.00866 2.81183 R10 2.12474 -0.00041 0.00000 -0.00053 -0.00053 2.12421 R11 2.12929 -0.00001 0.00000 -0.00042 -0.00042 2.12887 R12 2.81224 0.00157 0.00000 0.00150 0.00148 2.81372 R13 2.66080 0.00165 0.00000 0.00265 0.00264 2.66344 R14 2.65945 0.00268 0.00000 0.00733 0.00733 2.66678 R15 2.30547 0.00150 0.00000 0.00268 0.00268 2.30815 R16 2.81538 0.00089 0.00000 -0.00180 -0.00180 2.81357 R17 2.30569 0.00190 0.00000 0.00202 0.00202 2.30770 R18 2.80765 0.00105 0.00000 0.00124 0.00124 2.80889 R19 2.08276 -0.00038 0.00000 0.00035 0.00035 2.08311 R20 4.05408 0.00152 0.00000 0.03848 0.03838 4.09246 R21 2.08273 -0.00014 0.00000 -0.00004 -0.00004 2.08269 R22 4.11784 0.00026 0.00000 -0.02366 -0.02362 4.09423 R23 2.06671 0.00004 0.00000 -0.00076 -0.00076 2.06595 R24 2.66259 0.00232 0.00000 0.00258 0.00248 2.66507 R25 2.06330 0.00008 0.00000 0.00147 0.00147 2.06477 A1 2.10138 -0.00004 0.00000 -0.00045 -0.00044 2.10094 A2 2.10548 0.00001 0.00000 -0.00137 -0.00137 2.10412 A3 2.06223 0.00013 0.00000 0.00344 0.00338 2.06561 A4 2.10150 -0.00047 0.00000 -0.00206 -0.00248 2.09903 A5 2.06421 -0.00005 0.00000 -0.00232 -0.00273 2.06149 A6 2.09875 0.00070 0.00000 0.01364 0.01330 2.11205 A7 1.85941 -0.00042 0.00000 0.00506 0.00497 1.86438 A8 1.89192 0.00076 0.00000 0.00328 0.00348 1.89540 A9 1.87290 -0.00016 0.00000 -0.00582 -0.00560 1.86730 A10 1.93596 -0.00097 0.00000 -0.00966 -0.00947 1.92648 A11 1.91633 0.00137 0.00000 0.00455 0.00474 1.92107 A12 1.98199 -0.00057 0.00000 0.00290 0.00225 1.98424 A13 1.92700 -0.00037 0.00000 -0.00512 -0.00502 1.92198 A14 1.90177 -0.00013 0.00000 -0.00078 -0.00058 1.90119 A15 1.98250 -0.00009 0.00000 -0.00279 -0.00336 1.97913 A16 1.85063 0.00005 0.00000 0.00062 0.00053 1.85117 A17 1.92669 0.00048 0.00000 -0.00227 -0.00209 1.92461 A18 1.86947 0.00008 0.00000 0.01112 0.01125 1.88073 A19 1.88185 0.00045 0.00000 0.00047 0.00045 1.88231 A20 2.02379 0.00075 0.00000 0.00313 0.00313 2.02692 A21 1.90410 -0.00009 0.00000 0.00206 0.00203 1.90613 A22 2.35524 -0.00067 0.00000 -0.00528 -0.00528 2.34995 A23 2.02270 0.00118 0.00000 0.00771 0.00772 2.03042 A24 1.90571 -0.00084 0.00000 -0.00486 -0.00488 1.90083 A25 2.35465 -0.00034 0.00000 -0.00279 -0.00279 2.35186 A26 2.07628 0.00046 0.00000 0.01888 0.01857 2.09486 A27 2.10165 0.00000 0.00000 -0.00991 -0.00994 2.09171 A28 1.65775 -0.00165 0.00000 -0.02214 -0.02212 1.63563 A29 2.03949 -0.00086 0.00000 0.00013 0.00014 2.03963 A30 1.71842 0.00257 0.00000 -0.00917 -0.00909 1.70933 A31 1.67638 0.00020 0.00000 0.00759 0.00766 1.68404 A32 2.08796 -0.00028 0.00000 -0.00470 -0.00488 2.08308 A33 2.10641 -0.00008 0.00000 0.00042 0.00052 2.10693 A34 1.62278 -0.00107 0.00000 0.00899 0.00891 1.63170 A35 2.02833 0.00010 0.00000 0.00130 0.00134 2.02967 A36 1.72584 0.00225 0.00000 0.00582 0.00582 1.73166 A37 1.69100 -0.00041 0.00000 -0.00691 -0.00681 1.68419 A38 1.77127 0.00024 0.00000 -0.01301 -0.01277 1.75850 A39 2.08513 -0.00008 0.00000 0.00910 0.00908 2.09422 A40 1.86450 -0.00008 0.00000 -0.00233 -0.00234 1.86216 A41 1.55408 0.00046 0.00000 0.01382 0.01405 1.56814 A42 1.88356 -0.00045 0.00000 -0.00802 -0.00864 1.87492 A43 2.20273 0.00002 0.00000 -0.00353 -0.00347 2.19926 A44 1.71649 0.00045 0.00000 0.01196 0.01206 1.72855 A45 1.86771 0.00057 0.00000 0.00484 0.00483 1.87254 A46 2.12073 -0.00105 0.00000 -0.01499 -0.01506 2.10567 A47 1.86960 -0.00077 0.00000 0.00805 0.00754 1.87713 A48 1.54681 0.00055 0.00000 -0.00012 0.00016 1.54697 A49 2.20139 0.00031 0.00000 0.00074 0.00063 2.20202 D1 0.04621 -0.00046 0.00000 -0.03345 -0.03328 0.01292 D2 2.98167 0.00068 0.00000 0.01852 0.01836 3.00004 D3 -2.91697 -0.00110 0.00000 -0.04351 -0.04329 -2.96026 D4 0.01850 0.00004 0.00000 0.00847 0.00836 0.02685 D5 2.71124 -0.00082 0.00000 -0.02054 -0.02048 2.69076 D6 -0.04999 -0.00004 0.00000 -0.01180 -0.01178 -0.06176 D7 -1.79213 0.00111 0.00000 -0.00926 -0.00933 -1.80146 D8 -0.60920 -0.00018 0.00000 -0.01036 -0.01036 -0.61956 D9 2.91276 0.00059 0.00000 -0.00162 -0.00165 2.91110 D10 1.17061 0.00175 0.00000 0.00092 0.00080 1.17141 D11 0.60240 0.00075 0.00000 -0.03218 -0.03232 0.57008 D12 -2.93265 -0.00059 0.00000 -0.00602 -0.00613 -2.93878 D13 -1.18713 -0.00136 0.00000 -0.01255 -0.01225 -1.19938 D14 -2.74498 0.00174 0.00000 0.01780 0.01778 -2.72720 D15 0.00315 0.00040 0.00000 0.04395 0.04398 0.04713 D16 1.74867 -0.00037 0.00000 0.03743 0.03785 1.78653 D17 2.07466 -0.00023 0.00000 -0.05171 -0.05162 2.02304 D18 0.04887 0.00000 0.00000 -0.04911 -0.04910 -0.00024 D19 -2.03350 0.00005 0.00000 -0.06085 -0.06078 -2.09429 D20 0.03900 0.00037 0.00000 -0.05433 -0.05434 -0.01533 D21 -1.98679 0.00060 0.00000 -0.05173 -0.05182 -2.03861 D22 2.21403 0.00065 0.00000 -0.06347 -0.06350 2.15053 D23 -2.12894 -0.00026 0.00000 -0.05497 -0.05487 -2.18382 D24 2.12845 -0.00003 0.00000 -0.05237 -0.05236 2.07609 D25 0.04608 0.00002 0.00000 -0.06411 -0.06404 -0.01796 D26 1.47986 0.00005 0.00000 0.06322 0.06337 1.54323 D27 -1.28209 0.00116 0.00000 0.04043 0.04035 -1.24174 D28 -3.04885 -0.00025 0.00000 0.03669 0.03647 -3.01238 D29 -2.78910 0.00018 0.00000 0.06837 0.06861 -2.72049 D30 0.73213 0.00129 0.00000 0.04557 0.04559 0.77772 D31 -1.03463 -0.00012 0.00000 0.04183 0.04171 -0.99292 D32 -0.61057 -0.00045 0.00000 0.06133 0.06147 -0.54909 D33 2.91067 0.00066 0.00000 0.03853 0.03845 2.94912 D34 1.14391 -0.00075 0.00000 0.03479 0.03458 1.17849 D35 0.54824 0.00021 0.00000 0.03986 0.03986 0.58810 D36 -2.95720 -0.00057 0.00000 0.03139 0.03143 -2.92577 D37 -1.17253 0.00019 0.00000 0.02695 0.02712 -1.14541 D38 2.72343 0.00003 0.00000 0.02919 0.02910 2.75252 D39 -0.78201 -0.00075 0.00000 0.02071 0.02067 -0.76134 D40 1.00265 0.00001 0.00000 0.01627 0.01636 1.01901 D41 -1.55247 0.00038 0.00000 0.03492 0.03491 -1.51756 D42 1.22528 -0.00040 0.00000 0.02644 0.02648 1.25176 D43 3.00994 0.00036 0.00000 0.02200 0.02217 3.03212 D44 3.10146 0.00023 0.00000 -0.01357 -0.01346 3.08801 D45 -0.03080 0.00019 0.00000 -0.00542 -0.00530 -0.03610 D46 -3.08654 -0.00040 0.00000 -0.00626 -0.00645 -3.09299 D47 0.04095 -0.00029 0.00000 -0.00288 -0.00299 0.03797 D48 -1.96244 0.00038 0.00000 0.02688 0.02722 -1.93523 D49 2.65456 -0.00027 0.00000 0.01589 0.01590 2.67047 D50 0.00843 -0.00004 0.00000 0.01184 0.01174 0.02016 D51 1.19100 0.00033 0.00000 0.03714 0.03743 1.22843 D52 -0.47518 -0.00033 0.00000 0.02615 0.02611 -0.44906 D53 -3.12131 -0.00009 0.00000 0.02211 0.02195 -3.09937 D54 1.89904 -0.00024 0.00000 0.02488 0.02459 1.92363 D55 -0.03578 0.00027 0.00000 0.01027 0.01033 -0.02545 D56 -2.75180 0.00050 0.00000 0.02943 0.02930 -2.72250 D57 -1.26046 -0.00008 0.00000 0.02929 0.02908 -1.23139 D58 3.08790 0.00043 0.00000 0.01469 0.01482 3.10272 D59 0.37189 0.00067 0.00000 0.03384 0.03378 0.40567 D60 2.90936 0.00084 0.00000 0.03902 0.03909 2.94845 D61 -1.28095 0.00089 0.00000 0.05019 0.05019 -1.23075 D62 0.95288 0.00099 0.00000 0.05003 0.04999 1.00287 D63 0.80990 0.00026 0.00000 0.02627 0.02633 0.83623 D64 2.90278 0.00030 0.00000 0.03744 0.03743 2.94021 D65 -1.14658 0.00040 0.00000 0.03728 0.03723 -1.10935 D66 -1.25586 0.00058 0.00000 0.02626 0.02632 -1.22954 D67 0.83702 0.00063 0.00000 0.03743 0.03742 0.87444 D68 3.07085 0.00073 0.00000 0.03727 0.03722 3.10806 D69 -3.02876 -0.00098 0.00000 0.03114 0.03121 -2.99756 D70 -1.09547 -0.00039 0.00000 0.04318 0.04335 -1.05212 D71 1.13107 -0.00002 0.00000 0.04559 0.04567 1.17674 D72 -0.92368 -0.00115 0.00000 0.02913 0.02908 -0.89460 D73 1.00962 -0.00056 0.00000 0.04117 0.04122 1.05084 D74 -3.04703 -0.00019 0.00000 0.04358 0.04354 -3.00349 D75 1.13554 -0.00065 0.00000 0.03009 0.03008 1.16562 D76 3.06883 -0.00007 0.00000 0.04213 0.04222 3.11105 D77 -0.98781 0.00030 0.00000 0.04454 0.04454 -0.94327 D78 0.01613 -0.00012 0.00000 -0.01297 -0.01297 0.00317 D79 -1.81055 -0.00054 0.00000 -0.03148 -0.03153 -1.84208 D80 2.70682 -0.00079 0.00000 -0.03814 -0.03813 2.66869 D81 1.90892 -0.00007 0.00000 -0.03217 -0.03204 1.87689 D82 0.08224 -0.00049 0.00000 -0.05068 -0.05060 0.03164 D83 -1.68358 -0.00074 0.00000 -0.05734 -0.05720 -1.74078 D84 -2.58680 0.00018 0.00000 -0.02206 -0.02211 -2.60891 D85 1.86970 -0.00024 0.00000 -0.04057 -0.04068 1.82903 D86 0.10388 -0.00049 0.00000 -0.04723 -0.04728 0.05661 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.151857 0.001800 NO RMS Displacement 0.033980 0.001200 NO Predicted change in Energy=-3.533384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.080985 2.257865 -0.718793 2 1 0 -5.226616 3.224923 -1.222310 3 6 0 -4.359837 2.184652 0.471273 4 1 0 -3.940966 3.095932 0.922532 5 6 0 -4.408795 -0.311027 0.407583 6 1 0 -3.347693 -0.599490 0.163088 7 1 0 -4.824422 -1.124947 1.065259 8 6 0 -5.200087 -0.222725 -0.891663 9 1 0 -6.010004 -1.002101 -0.904888 10 1 0 -4.516925 -0.468440 -1.753073 11 8 0 -7.522122 -0.969592 1.332159 12 6 0 -6.677116 -0.276287 2.221986 13 6 0 -7.875187 -0.083612 0.292031 14 8 0 -6.324973 -0.889765 3.217731 15 8 0 -8.653578 -0.513543 -0.544962 16 6 0 -4.348425 0.971762 1.159127 17 1 0 -3.955056 0.928230 2.187967 18 6 0 -5.778339 1.126475 -1.141219 19 1 0 -6.527744 1.195088 -1.946411 20 6 0 -6.440962 1.098848 1.702375 21 1 0 -6.208763 1.912305 2.394890 22 6 0 -7.181303 1.213112 0.507483 23 1 0 -7.582502 2.136684 0.083345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099972 0.000000 3 C 1.393438 2.168339 0.000000 4 H 2.167013 2.503973 1.099781 0.000000 5 C 2.884401 3.978482 2.496971 3.477270 0.000000 6 H 3.456369 4.480604 2.978398 3.819014 1.126466 7 H 3.833025 4.931136 3.394423 4.314706 1.125944 8 C 2.489457 3.463568 2.891207 3.986248 1.523805 9 H 3.394862 4.310706 3.843470 4.941078 2.182666 10 H 2.969955 3.798196 3.465730 4.493922 2.169079 11 O 4.536743 5.421127 4.548673 5.433320 3.313813 12 C 4.197349 5.121093 3.806704 4.532876 2.904917 13 C 3.783100 4.500507 4.187461 5.097561 3.475765 14 O 5.191463 6.152317 4.566927 5.180464 3.450160 15 O 4.524859 5.116542 5.171963 6.114782 4.355059 16 C 2.391085 3.393994 1.394409 2.175799 1.487955 17 H 3.388938 4.303679 2.165521 2.510072 2.216169 18 C 1.394557 2.171280 2.394163 3.393194 2.518104 19 H 2.174777 2.517436 3.394739 4.305283 3.507080 20 C 3.009138 3.814264 2.650596 3.293400 2.791762 21 H 3.329612 3.971362 2.681977 2.951562 3.483171 22 C 2.646998 3.295508 2.984271 3.770552 3.165404 23 H 2.629772 2.905030 3.246284 3.858131 4.021049 6 7 8 9 10 6 H 0.000000 7 H 1.808521 0.000000 8 C 2.164674 2.187390 0.000000 9 H 2.896648 2.302645 1.124085 0.000000 10 H 2.248544 2.910077 1.126548 1.798192 0.000000 11 O 4.350812 2.715319 3.300764 2.700359 4.336014 12 C 3.927922 2.343227 3.446635 3.278594 4.528182 13 C 4.558614 3.315030 2.928591 2.398989 3.950755 14 O 4.275429 2.634406 4.312473 4.136158 5.306169 15 O 5.353610 4.198697 3.483013 2.712327 4.309694 16 C 2.112437 2.152109 2.521481 3.304109 3.253226 17 H 2.608247 2.496359 3.515526 4.185062 4.218789 18 C 3.253953 3.293540 1.488958 2.154149 2.123507 19 H 4.217015 4.165816 2.210285 2.486054 2.616886 20 C 3.849943 2.822123 3.164705 3.376022 4.254224 21 H 4.413137 3.592940 4.046877 4.407017 5.073052 22 C 4.254492 3.366381 2.818591 2.876439 3.877710 23 H 5.042481 4.382853 3.491898 3.647098 4.422313 11 12 13 14 15 11 O 0.000000 12 C 1.409432 0.000000 13 C 1.411198 2.279742 0.000000 14 O 2.234932 1.221420 3.407750 0.000000 15 O 2.238695 3.408620 1.221184 4.440923 0.000000 16 C 3.724400 2.847823 3.782026 3.407326 4.862550 17 H 4.130145 2.976849 4.470551 3.159434 5.623497 18 C 3.681287 3.753223 2.813412 4.833681 3.363359 19 H 4.052610 4.422984 2.908831 5.572798 3.066375 20 C 2.363136 1.488879 2.333298 2.502866 3.542033 21 H 3.340605 2.244813 3.344049 2.922698 4.528199 22 C 2.358059 2.326378 1.486400 3.535652 2.501314 23 H 3.348452 3.349021 2.249206 4.534881 2.926718 16 17 18 19 20 16 C 0.000000 17 H 1.102336 0.000000 18 C 2.712966 3.800939 0.000000 19 H 3.800483 4.876784 1.102112 0.000000 20 C 2.165636 2.538629 2.919907 3.651086 0.000000 21 H 2.423343 2.467877 3.647857 4.411694 1.093255 22 C 2.916863 3.648816 2.166572 2.539500 1.410293 23 H 3.601889 4.364420 2.403140 2.473666 2.236398 21 22 23 21 H 0.000000 22 C 2.235399 0.000000 23 H 2.698286 1.092629 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 -2.318852 0.727780 -0.621454 2 1 0 -2.945408 1.311476 -1.311864 3 6 0 -2.331606 -0.664927 -0.664741 4 1 0 -2.959711 -1.190959 -1.398426 5 6 0 -0.948071 -0.793501 1.409908 6 1 0 -1.665045 -1.167001 2.194363 7 1 0 0.067341 -1.200634 1.676237 8 6 0 -0.935832 0.729766 1.448485 9 1 0 0.081486 1.100782 1.750114 10 1 0 -1.645822 1.080781 2.249618 11 8 0 2.066393 0.001240 0.286184 12 6 0 1.421091 -1.138096 -0.235350 13 6 0 1.422038 1.141642 -0.238955 14 8 0 1.898452 -2.217675 0.078502 15 8 0 1.894713 2.223244 0.074106 16 6 0 -1.397711 -1.354917 0.107354 17 1 0 -1.250924 -2.436610 -0.046072 18 6 0 -1.353948 1.357094 0.164493 19 1 0 -1.164108 2.438141 0.064756 20 6 0 0.283672 -0.706979 -1.093941 21 1 0 -0.057318 -1.347669 -1.911528 22 6 0 0.285984 0.703310 -1.091382 23 1 0 -0.097546 1.350177 -1.884040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255504 0.8813815 0.6736220 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8113636156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.013406 0.000138 -0.010176 Ang= 1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499413624279E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 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 -0.002503142 0.002168198 -0.002565519 2 1 -0.000427754 0.000131714 0.000339217 3 6 0.002549832 -0.000736680 0.000519544 4 1 0.000161239 -0.000421926 0.000258014 5 6 0.002470258 -0.000614447 -0.001042619 6 1 -0.000083808 -0.001076384 0.000572400 7 1 0.001529130 0.000166595 -0.001888828 8 6 0.000288943 -0.001304313 0.000685757 9 1 0.000195125 -0.000115237 0.000227976 10 1 -0.000294778 0.000662727 -0.000024328 11 8 -0.000965471 0.000668903 -0.000681857 12 6 -0.000675667 -0.000507737 0.002807082 13 6 -0.001078331 -0.001033899 0.000381684 14 8 -0.000093503 0.000396364 -0.001745481 15 8 0.001581566 -0.000057126 0.001331276 16 6 -0.004069200 0.001549959 0.002828345 17 1 0.001186512 -0.001553824 -0.000619075 18 6 -0.000136065 -0.001238882 0.000690447 19 1 0.001109828 -0.000143110 -0.000979109 20 6 -0.001349960 0.000752959 0.000007543 21 1 0.000371561 0.000043456 -0.000645359 22 6 0.001376130 0.002163302 -0.001598695 23 1 -0.001142445 0.000099388 0.001141584 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069200 RMS 0.001283864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002415821 RMS 0.000703546 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10036 0.00094 0.00582 0.00757 0.00953 Eigenvalues --- 0.01127 0.01226 0.01601 0.01735 0.02289 Eigenvalues --- 0.02855 0.02970 0.03057 0.03412 0.03685 Eigenvalues --- 0.03871 0.04030 0.04171 0.04568 0.05089 Eigenvalues --- 0.05801 0.05922 0.06272 0.06453 0.07049 Eigenvalues --- 0.07636 0.08274 0.08711 0.09331 0.10158 Eigenvalues --- 0.10637 0.10955 0.11312 0.14162 0.14792 Eigenvalues --- 0.16287 0.17695 0.20289 0.23364 0.25771 Eigenvalues --- 0.30834 0.32171 0.33262 0.35115 0.37019 Eigenvalues --- 0.37285 0.39209 0.40108 0.40483 0.40580 Eigenvalues --- 0.41962 0.42624 0.43064 0.45517 0.47580 Eigenvalues --- 0.48781 0.49292 0.60915 0.67641 0.77678 Eigenvalues --- 0.99812 1.00195 1.12898 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 -0.59885 -0.46762 -0.20915 0.17864 0.15044 D49 D8 D52 D85 D59 1 -0.14671 -0.14368 -0.13842 0.12283 0.12274 RFO step: Lambda0=1.174798988D-05 Lambda=-2.98277286D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02539624 RMS(Int)= 0.00029104 Iteration 2 RMS(Cart)= 0.00036004 RMS(Int)= 0.00006763 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07865 0.00002 0.00000 -0.00074 -0.00074 2.07791 R2 2.63322 0.00198 0.00000 0.00215 0.00218 2.63540 R3 2.63533 0.00002 0.00000 0.00391 0.00394 2.63927 R4 2.07829 -0.00018 0.00000 0.00062 0.00062 2.07891 R5 2.63505 0.00019 0.00000 0.00247 0.00247 2.63752 R6 2.12871 0.00007 0.00000 -0.00019 -0.00019 2.12853 R7 2.12773 -0.00179 0.00000 0.00214 0.00214 2.12987 R8 2.87957 -0.00007 0.00000 -0.00105 -0.00107 2.87851 R9 2.81183 0.00200 0.00000 0.00601 0.00604 2.81787 R10 2.12421 -0.00006 0.00000 -0.00051 -0.00051 2.12371 R11 2.12887 -0.00030 0.00000 0.00000 0.00000 2.12887 R12 2.81372 0.00122 0.00000 -0.00146 -0.00150 2.81222 R13 2.66344 -0.00045 0.00000 0.00017 0.00014 2.66359 R14 2.66678 -0.00145 0.00000 -0.00794 -0.00794 2.65884 R15 2.30815 -0.00165 0.00000 -0.00231 -0.00231 2.30584 R16 2.81357 0.00060 0.00000 -0.00531 -0.00531 2.80826 R17 2.30770 -0.00190 0.00000 -0.00211 -0.00211 2.30559 R18 2.80889 0.00069 0.00000 0.00481 0.00482 2.81371 R19 2.08311 -0.00009 0.00000 -0.00087 -0.00087 2.08225 R20 4.09246 0.00118 0.00000 -0.00919 -0.00920 4.08326 R21 2.08269 -0.00005 0.00000 0.00007 0.00007 2.08276 R22 4.09423 0.00137 0.00000 -0.01937 -0.01937 4.07486 R23 2.06595 -0.00030 0.00000 -0.00106 -0.00106 2.06489 R24 2.66507 0.00060 0.00000 -0.00173 -0.00173 2.66334 R25 2.06477 0.00006 0.00000 0.00041 0.00041 2.06518 A1 2.10094 0.00055 0.00000 0.00400 0.00405 2.10499 A2 2.10412 0.00055 0.00000 0.00492 0.00498 2.10909 A3 2.06561 -0.00106 0.00000 -0.00839 -0.00851 2.05710 A4 2.09903 0.00023 0.00000 0.00042 0.00046 2.09948 A5 2.06149 0.00054 0.00000 0.00918 0.00903 2.07051 A6 2.11205 -0.00079 0.00000 -0.01117 -0.01111 2.10094 A7 1.86438 -0.00084 0.00000 -0.00899 -0.00900 1.85538 A8 1.89540 0.00082 0.00000 0.00220 0.00225 1.89765 A9 1.86730 0.00048 0.00000 0.00871 0.00875 1.87605 A10 1.92648 -0.00061 0.00000 0.00226 0.00228 1.92877 A11 1.92107 0.00104 0.00000 -0.00362 -0.00355 1.91752 A12 1.98424 -0.00087 0.00000 -0.00087 -0.00104 1.98320 A13 1.92198 -0.00067 0.00000 0.00092 0.00098 1.92295 A14 1.90119 0.00033 0.00000 0.00108 0.00115 1.90234 A15 1.97913 0.00073 0.00000 0.00268 0.00242 1.98155 A16 1.85117 0.00022 0.00000 0.00305 0.00301 1.85418 A17 1.92461 0.00031 0.00000 0.00250 0.00257 1.92718 A18 1.88073 -0.00095 0.00000 -0.01045 -0.01037 1.87036 A19 1.88231 0.00002 0.00000 -0.00031 -0.00033 1.88198 A20 2.02692 -0.00036 0.00000 -0.00105 -0.00104 2.02588 A21 1.90613 0.00009 0.00000 -0.00293 -0.00295 1.90318 A22 2.34995 0.00028 0.00000 0.00407 0.00407 2.35403 A23 2.03042 -0.00115 0.00000 -0.00833 -0.00835 2.02207 A24 1.90083 0.00081 0.00000 0.00526 0.00527 1.90611 A25 2.35186 0.00033 0.00000 0.00314 0.00313 2.35499 A26 2.09486 -0.00026 0.00000 -0.00932 -0.00936 2.08550 A27 2.09171 0.00050 0.00000 0.01036 0.01038 2.10210 A28 1.63563 -0.00141 0.00000 0.00245 0.00239 1.63802 A29 2.03963 -0.00068 0.00000 -0.00177 -0.00176 2.03787 A30 1.70933 0.00242 0.00000 -0.00004 -0.00009 1.70924 A31 1.68404 0.00026 0.00000 -0.00020 -0.00012 1.68392 A32 2.08308 0.00021 0.00000 -0.00537 -0.00547 2.07761 A33 2.10693 -0.00034 0.00000 -0.00355 -0.00357 2.10336 A34 1.63170 -0.00127 0.00000 0.00745 0.00744 1.63913 A35 2.02967 -0.00012 0.00000 0.00328 0.00328 2.03295 A36 1.73166 0.00178 0.00000 0.00595 0.00589 1.73756 A37 1.68419 0.00019 0.00000 0.00132 0.00139 1.68559 A38 1.75850 0.00032 0.00000 -0.00947 -0.00944 1.74906 A39 2.09422 -0.00032 0.00000 0.00171 0.00160 2.09581 A40 1.86216 -0.00006 0.00000 0.00745 0.00750 1.86966 A41 1.56814 -0.00018 0.00000 -0.00738 -0.00727 1.56087 A42 1.87492 -0.00009 0.00000 0.00040 0.00023 1.87514 A43 2.19926 0.00036 0.00000 -0.00064 -0.00070 2.19856 A44 1.72855 0.00064 0.00000 0.01320 0.01336 1.74192 A45 1.87254 -0.00086 0.00000 -0.00929 -0.00934 1.86320 A46 2.10567 0.00002 0.00000 0.00497 0.00478 2.11046 A47 1.87713 -0.00003 0.00000 0.00452 0.00435 1.88149 A48 1.54697 0.00007 0.00000 0.00466 0.00469 1.55167 A49 2.20202 0.00055 0.00000 -0.00560 -0.00562 2.19640 D1 0.01292 0.00001 0.00000 -0.00943 -0.00939 0.00353 D2 3.00004 -0.00020 0.00000 -0.02173 -0.02178 2.97825 D3 -2.96026 -0.00028 0.00000 -0.01342 -0.01333 -2.97359 D4 0.02685 -0.00049 0.00000 -0.02572 -0.02572 0.00114 D5 2.69076 -0.00040 0.00000 -0.00554 -0.00546 2.68530 D6 -0.06176 0.00035 0.00000 0.01031 0.01028 -0.05148 D7 -1.80146 0.00096 0.00000 0.00477 0.00470 -1.79676 D8 -0.61956 -0.00011 0.00000 -0.00163 -0.00161 -0.62117 D9 2.91110 0.00064 0.00000 0.01421 0.01413 2.92523 D10 1.17141 0.00125 0.00000 0.00867 0.00855 1.17995 D11 0.57008 0.00123 0.00000 0.01883 0.01885 0.58892 D12 -2.93878 -0.00024 0.00000 0.01618 0.01621 -2.92257 D13 -1.19938 -0.00070 0.00000 0.01910 0.01924 -1.18014 D14 -2.72720 0.00111 0.00000 0.00752 0.00752 -2.71968 D15 0.04713 -0.00036 0.00000 0.00488 0.00488 0.05201 D16 1.78653 -0.00081 0.00000 0.00780 0.00791 1.79444 D17 2.02304 -0.00048 0.00000 -0.05413 -0.05410 1.96894 D18 -0.00024 -0.00056 0.00000 -0.05893 -0.05894 -0.05917 D19 -2.09429 -0.00005 0.00000 -0.04816 -0.04817 -2.14246 D20 -0.01533 0.00040 0.00000 -0.04585 -0.04585 -0.06118 D21 -2.03861 0.00032 0.00000 -0.05065 -0.05069 -2.08929 D22 2.15053 0.00082 0.00000 -0.03989 -0.03992 2.11061 D23 -2.18382 0.00014 0.00000 -0.04218 -0.04216 -2.22597 D24 2.07609 0.00006 0.00000 -0.04698 -0.04700 2.02910 D25 -0.01796 0.00057 0.00000 -0.03622 -0.03623 -0.05418 D26 1.54323 -0.00026 0.00000 0.02370 0.02374 1.56697 D27 -1.24174 0.00093 0.00000 0.02371 0.02370 -1.21804 D28 -3.01238 -0.00052 0.00000 0.02439 0.02432 -2.98805 D29 -2.72049 -0.00045 0.00000 0.01602 0.01607 -2.70442 D30 0.77772 0.00074 0.00000 0.01604 0.01604 0.79376 D31 -0.99292 -0.00071 0.00000 0.01672 0.01666 -0.97626 D32 -0.54909 -0.00108 0.00000 0.01553 0.01555 -0.53354 D33 2.94912 0.00010 0.00000 0.01554 0.01552 2.96463 D34 1.17849 -0.00134 0.00000 0.01623 0.01613 1.19462 D35 0.58810 0.00037 0.00000 0.03564 0.03560 0.62370 D36 -2.92577 -0.00041 0.00000 0.01909 0.01908 -2.90668 D37 -1.14541 0.00074 0.00000 0.02470 0.02479 -1.12062 D38 2.75252 0.00026 0.00000 0.04075 0.04068 2.79320 D39 -0.76134 -0.00052 0.00000 0.02420 0.02416 -0.73718 D40 1.01901 0.00063 0.00000 0.02981 0.02987 1.04889 D41 -1.51756 0.00015 0.00000 0.03984 0.03981 -1.47776 D42 1.25176 -0.00062 0.00000 0.02329 0.02329 1.27505 D43 3.03212 0.00053 0.00000 0.02891 0.02900 3.06111 D44 3.08801 0.00033 0.00000 0.00600 0.00610 3.09410 D45 -0.03610 0.00008 0.00000 0.00136 0.00142 -0.03468 D46 -3.09299 -0.00011 0.00000 -0.01111 -0.01116 -3.10415 D47 0.03797 -0.00012 0.00000 -0.00579 -0.00587 0.03209 D48 -1.93523 -0.00001 0.00000 0.00486 0.00507 -1.93016 D49 2.67047 0.00009 0.00000 0.01884 0.01892 2.68939 D50 0.02016 0.00000 0.00000 0.00394 0.00393 0.02409 D51 1.22843 -0.00030 0.00000 -0.00090 -0.00076 1.22767 D52 -0.44906 -0.00020 0.00000 0.01308 0.01309 -0.43597 D53 -3.09937 -0.00030 0.00000 -0.00182 -0.00190 -3.10126 D54 1.92363 0.00010 0.00000 0.01583 0.01564 1.93927 D55 -0.02545 0.00013 0.00000 0.00839 0.00842 -0.01703 D56 -2.72250 0.00058 0.00000 0.03028 0.03035 -2.69215 D57 -1.23139 0.00008 0.00000 0.02244 0.02227 -1.20912 D58 3.10272 0.00011 0.00000 0.01500 0.01505 3.11777 D59 0.40567 0.00056 0.00000 0.03690 0.03697 0.44264 D60 2.94845 0.00056 0.00000 0.02010 0.02004 2.96850 D61 -1.23075 0.00023 0.00000 0.01920 0.01918 -1.21157 D62 1.00287 0.00053 0.00000 0.01569 0.01563 1.01850 D63 0.83623 0.00072 0.00000 0.02914 0.02914 0.86537 D64 2.94021 0.00039 0.00000 0.02824 0.02828 2.96849 D65 -1.10935 0.00069 0.00000 0.02473 0.02473 -1.08462 D66 -1.22954 0.00087 0.00000 0.03102 0.03100 -1.19854 D67 0.87444 0.00054 0.00000 0.03012 0.03014 0.90458 D68 3.10806 0.00084 0.00000 0.02660 0.02658 3.13465 D69 -2.99756 -0.00049 0.00000 0.02450 0.02448 -2.97307 D70 -1.05212 -0.00117 0.00000 0.02102 0.02103 -1.03109 D71 1.17674 -0.00056 0.00000 0.01777 0.01777 1.19451 D72 -0.89460 -0.00026 0.00000 0.02164 0.02158 -0.87302 D73 1.05084 -0.00094 0.00000 0.01817 0.01813 1.06897 D74 -3.00349 -0.00033 0.00000 0.01491 0.01487 -2.98862 D75 1.16562 0.00005 0.00000 0.02665 0.02662 1.19223 D76 3.11105 -0.00064 0.00000 0.02317 0.02317 3.13422 D77 -0.94327 -0.00002 0.00000 0.01992 0.01991 -0.92337 D78 0.00317 -0.00009 0.00000 -0.00738 -0.00738 -0.00421 D79 -1.84208 -0.00044 0.00000 -0.02026 -0.02030 -1.86238 D80 2.66869 -0.00077 0.00000 -0.02745 -0.02736 2.64133 D81 1.87689 0.00021 0.00000 -0.01473 -0.01476 1.86212 D82 0.03164 -0.00014 0.00000 -0.02761 -0.02769 0.00395 D83 -1.74078 -0.00048 0.00000 -0.03481 -0.03475 -1.77553 D84 -2.60891 0.00007 0.00000 -0.02453 -0.02457 -2.63348 D85 1.82903 -0.00028 0.00000 -0.03741 -0.03749 1.79153 D86 0.05661 -0.00061 0.00000 -0.04461 -0.04455 0.01206 Item Value Threshold Converged? Maximum Force 0.002416 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.107445 0.001800 NO RMS Displacement 0.025396 0.001200 NO Predicted change in Energy=-1.515737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.082512 2.267527 -0.715337 2 1 0 -5.228055 3.240394 -1.206691 3 6 0 -4.351656 2.172278 0.468584 4 1 0 -3.915259 3.072957 0.925286 5 6 0 -4.428810 -0.319762 0.401970 6 1 0 -3.372507 -0.640358 0.178041 7 1 0 -4.873274 -1.126304 1.051774 8 6 0 -5.194781 -0.208852 -0.909994 9 1 0 -5.991514 -0.999741 -0.961745 10 1 0 -4.490243 -0.415102 -1.764512 11 8 0 -7.511459 -0.968398 1.362534 12 6 0 -6.674242 -0.254119 2.243210 13 6 0 -7.860915 -0.106840 0.306487 14 8 0 -6.320897 -0.849079 3.248225 15 8 0 -8.622927 -0.568599 -0.526986 16 6 0 -4.356787 0.961071 1.162111 17 1 0 -3.968583 0.905731 2.191853 18 6 0 -5.784141 1.137796 -1.141986 19 1 0 -6.531859 1.214759 -1.948041 20 6 0 -6.445259 1.108577 1.696381 21 1 0 -6.203600 1.935140 2.368966 22 6 0 -7.181876 1.204253 0.498639 23 1 0 -7.601243 2.121016 0.076745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099583 0.000000 3 C 1.394594 2.171519 0.000000 4 H 2.168603 2.509342 1.100110 0.000000 5 C 2.893054 3.987642 2.494123 3.471042 0.000000 6 H 3.489704 4.518935 2.992334 3.826442 1.126367 7 H 3.832043 4.928954 3.390109 4.309012 1.127078 8 C 2.486554 3.462143 2.877693 3.971863 1.523241 9 H 3.400300 4.315276 3.846644 4.945562 2.182689 10 H 2.940757 3.770701 3.420593 4.442092 2.169449 11 O 4.548466 5.434039 4.543935 5.427373 3.293347 12 C 4.200632 5.119072 3.798830 4.518666 2.904555 13 C 3.794900 4.519473 4.187547 5.105117 3.440028 14 O 5.191980 6.145273 4.553341 5.154174 3.458517 15 O 4.540223 5.147386 5.171781 6.126349 4.302963 16 C 2.399649 3.400830 1.395717 2.170505 1.491152 17 H 3.398099 4.311267 2.172681 2.510757 2.217504 18 C 1.396640 2.175853 2.390836 3.392813 2.518967 19 H 2.174509 2.520457 3.392669 4.307610 3.507152 20 C 3.002771 3.801849 2.649928 3.294583 2.789573 21 H 3.298522 3.929466 2.664092 2.935190 3.479013 22 C 2.647947 3.297186 2.991341 3.787462 3.148228 23 H 2.644403 2.920999 3.273528 3.900345 4.015906 6 7 8 9 10 6 H 0.000000 7 H 1.803290 0.000000 8 C 2.165802 2.189434 0.000000 9 H 2.878796 2.306673 1.123818 0.000000 10 H 2.252463 2.929845 1.126550 1.800014 0.000000 11 O 4.317587 2.661113 3.332910 2.777317 4.383184 12 C 3.913509 2.328886 3.483325 3.360626 4.567013 13 C 4.521830 3.243572 2.932321 2.429063 3.968059 14 O 4.261760 2.645158 4.355321 4.225523 5.354173 15 O 5.298030 4.106508 3.468183 2.701709 4.316724 16 C 2.121738 2.153153 2.522811 3.320825 3.236786 17 H 2.607899 2.499482 3.516719 4.203362 4.203517 18 C 3.274184 3.281526 1.488163 2.155123 2.114996 19 H 4.235940 4.150948 2.211784 2.483699 2.618841 20 C 3.847848 2.807374 3.176871 3.422941 4.256932 21 H 4.410037 3.588481 4.045491 4.444338 5.054194 22 C 4.244604 3.326725 2.815966 2.899530 3.871570 23 H 5.051500 4.351733 3.491848 3.661805 4.415932 11 12 13 14 15 11 O 0.000000 12 C 1.409509 0.000000 13 C 1.406995 2.276132 0.000000 14 O 2.233272 1.220199 3.402411 0.000000 15 O 2.228337 3.401507 1.220066 4.430601 0.000000 16 C 3.703374 2.831265 3.761840 3.389137 4.836619 17 H 4.092933 2.944229 4.441864 3.119081 5.588260 18 C 3.700310 3.766863 2.821379 4.848684 3.368785 19 H 4.084812 4.443474 2.931878 5.595097 3.093917 20 C 2.358402 1.486067 2.326613 2.501221 3.535324 21 H 3.339750 2.242805 3.342184 2.922111 4.528618 22 C 2.361218 2.329822 1.488953 3.538034 2.504304 23 H 3.347505 3.345769 2.254674 4.529794 2.939789 16 17 18 19 20 16 C 0.000000 17 H 1.101878 0.000000 18 C 2.716143 3.803234 0.000000 19 H 3.803727 4.878996 1.102148 0.000000 20 C 2.160768 2.533883 2.914491 3.646997 0.000000 21 H 2.411644 2.467054 3.624704 4.388992 1.092692 22 C 2.912123 3.644358 2.156323 2.531576 1.409378 23 H 3.612477 4.375708 2.398726 2.462650 2.232611 21 22 23 21 H 0.000000 22 C 2.233683 0.000000 23 H 2.691139 1.092848 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 -2.336863 0.671139 -0.646376 2 1 0 -2.973395 1.216432 -1.358109 3 6 0 -2.318506 -0.723280 -0.634139 4 1 0 -2.940201 -1.292632 -1.340946 5 6 0 -0.915616 -0.759946 1.427706 6 1 0 -1.595067 -1.147190 2.238317 7 1 0 0.121380 -1.117874 1.686225 8 6 0 -0.970643 0.762300 1.429216 9 1 0 0.019608 1.185660 1.750362 10 1 0 -1.722062 1.101311 2.197041 11 8 0 2.069378 0.025107 0.278951 12 6 0 1.437815 -1.125466 -0.234882 13 6 0 1.406066 1.150427 -0.243839 14 8 0 1.929947 -2.195323 0.084647 15 8 0 1.863670 2.234777 0.077633 16 6 0 -1.357338 -1.372695 0.142033 17 1 0 -1.177799 -2.452948 0.019755 18 6 0 -1.384685 1.343245 0.123192 19 1 0 -1.223203 2.425767 -0.006430 20 6 0 0.292551 -0.710667 -1.086180 21 1 0 -0.057572 -1.363578 -1.889359 22 6 0 0.272357 0.698526 -1.096758 23 1 0 -0.106476 1.327062 -1.906539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286954 0.8813619 0.6739897 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9476999713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.007802 -0.000095 -0.007837 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500122922107E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9989 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 -0.000072560 -0.000108372 0.001045423 2 1 -0.000136015 -0.000103373 0.000307686 3 6 0.001147366 0.002013203 0.000589888 4 1 0.000072598 -0.000004816 -0.000221664 5 6 0.002267668 -0.000580615 0.000976545 6 1 -0.000115541 -0.000102415 0.000411178 7 1 0.001460172 0.000453093 -0.002431981 8 6 0.000687062 -0.001659453 0.000118550 9 1 -0.000041800 0.000077090 0.000491411 10 1 0.000000994 -0.000193398 0.000011975 11 8 0.000119147 -0.000856572 0.001808952 12 6 -0.001484122 -0.000495788 0.001472569 13 6 -0.000836229 0.001224218 -0.001415813 14 8 0.000747537 -0.000637276 0.000686709 15 8 -0.000904847 -0.000057042 -0.001819437 16 6 -0.005361205 -0.001353462 -0.001314892 17 1 0.001519396 -0.000924653 -0.000809881 18 6 -0.002004564 0.000249306 0.001688375 19 1 0.000974416 -0.000445064 -0.000883470 20 6 0.003580206 0.003000507 0.002191077 21 1 -0.000535319 0.000540593 0.000146989 22 6 0.000270720 0.000285469 -0.003805495 23 1 -0.001355082 -0.000321178 0.000755308 ------------------------------------------------------------------- Cartesian Forces: Max 0.005361205 RMS 0.001389240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003441464 RMS 0.000756154 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10130 0.00041 0.00593 0.00747 0.00928 Eigenvalues --- 0.01099 0.01215 0.01620 0.01743 0.02242 Eigenvalues --- 0.02871 0.02965 0.03080 0.03395 0.03674 Eigenvalues --- 0.03871 0.04028 0.04175 0.04553 0.05096 Eigenvalues --- 0.05782 0.05927 0.06267 0.06460 0.07051 Eigenvalues --- 0.07654 0.08279 0.08731 0.09291 0.10125 Eigenvalues --- 0.10648 0.10953 0.11299 0.14218 0.14862 Eigenvalues --- 0.16303 0.17679 0.20326 0.23332 0.25745 Eigenvalues --- 0.30865 0.32196 0.33319 0.35130 0.36993 Eigenvalues --- 0.37305 0.39227 0.40109 0.40484 0.40584 Eigenvalues --- 0.41923 0.42665 0.43075 0.45529 0.47578 Eigenvalues --- 0.48780 0.49253 0.60991 0.67632 0.77526 Eigenvalues --- 0.99584 1.00118 1.11960 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 -0.61426 -0.45401 -0.20863 0.16810 0.15188 D8 D49 D52 D59 D56 1 -0.14345 -0.14230 -0.14100 0.13487 0.12572 RFO step: Lambda0=2.719283572D-05 Lambda=-2.34017547D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01172099 RMS(Int)= 0.00010208 Iteration 2 RMS(Cart)= 0.00010754 RMS(Int)= 0.00003974 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07791 -0.00021 0.00000 -0.00020 -0.00020 2.07771 R2 2.63540 -0.00099 0.00000 0.00003 0.00007 2.63547 R3 2.63927 0.00028 0.00000 -0.00136 -0.00135 2.63792 R4 2.07891 -0.00007 0.00000 -0.00095 -0.00095 2.07796 R5 2.63752 0.00050 0.00000 -0.00280 -0.00278 2.63474 R6 2.12853 -0.00016 0.00000 -0.00081 -0.00081 2.12771 R7 2.12987 -0.00230 0.00000 -0.00279 -0.00279 2.12708 R8 2.87851 -0.00040 0.00000 -0.00003 -0.00007 2.87844 R9 2.81787 0.00052 0.00000 -0.00265 -0.00269 2.81518 R10 2.12371 -0.00005 0.00000 -0.00045 -0.00045 2.12326 R11 2.12887 0.00003 0.00000 0.00002 0.00002 2.12889 R12 2.81222 0.00174 0.00000 0.00218 0.00219 2.81441 R13 2.66359 0.00090 0.00000 -0.00095 -0.00096 2.66262 R14 2.65884 0.00255 0.00000 0.00873 0.00871 2.66754 R15 2.30584 0.00109 0.00000 0.00186 0.00186 2.30770 R16 2.80826 0.00188 0.00000 -0.00037 -0.00035 2.80791 R17 2.30559 0.00183 0.00000 0.00177 0.00177 2.30736 R18 2.81371 0.00017 0.00000 -0.00127 -0.00128 2.81244 R19 2.08225 -0.00018 0.00000 -0.00025 -0.00025 2.08200 R20 4.08326 0.00054 0.00000 0.03710 0.03708 4.12034 R21 2.08276 -0.00005 0.00000 0.00011 0.00011 2.08286 R22 4.07486 -0.00047 0.00000 -0.01678 -0.01675 4.05811 R23 2.06489 0.00038 0.00000 -0.00111 -0.00111 2.06378 R24 2.66334 0.00344 0.00000 0.00289 0.00291 2.66625 R25 2.06518 -0.00004 0.00000 0.00047 0.00047 2.06566 A1 2.10499 -0.00027 0.00000 -0.00284 -0.00283 2.10216 A2 2.10909 -0.00022 0.00000 -0.00308 -0.00307 2.10602 A3 2.05710 0.00054 0.00000 0.00530 0.00527 2.06237 A4 2.09948 0.00025 0.00000 0.00341 0.00341 2.10289 A5 2.07051 -0.00073 0.00000 -0.00705 -0.00707 2.06344 A6 2.10094 0.00052 0.00000 0.00433 0.00434 2.10528 A7 1.85538 -0.00046 0.00000 0.00189 0.00188 1.85726 A8 1.89765 0.00061 0.00000 0.00260 0.00261 1.90026 A9 1.87605 -0.00001 0.00000 0.00089 0.00094 1.87699 A10 1.92877 -0.00081 0.00000 -0.00163 -0.00159 1.92717 A11 1.91752 0.00114 0.00000 -0.00258 -0.00259 1.91493 A12 1.98320 -0.00045 0.00000 -0.00082 -0.00090 1.98229 A13 1.92295 -0.00013 0.00000 0.00125 0.00124 1.92419 A14 1.90234 -0.00004 0.00000 -0.00194 -0.00191 1.90043 A15 1.98155 -0.00014 0.00000 -0.00195 -0.00199 1.97957 A16 1.85418 0.00006 0.00000 0.00192 0.00192 1.85609 A17 1.92718 0.00038 0.00000 -0.00083 -0.00079 1.92639 A18 1.87036 -0.00012 0.00000 0.00179 0.00177 1.87212 A19 1.88198 0.00072 0.00000 0.00058 0.00055 1.88253 A20 2.02588 0.00017 0.00000 -0.00209 -0.00211 2.02377 A21 1.90318 -0.00016 0.00000 0.00316 0.00317 1.90635 A22 2.35403 0.00000 0.00000 -0.00095 -0.00097 2.35305 A23 2.02207 0.00122 0.00000 0.01057 0.01056 2.03264 A24 1.90611 -0.00050 0.00000 -0.00503 -0.00506 1.90104 A25 2.35499 -0.00072 0.00000 -0.00558 -0.00558 2.34941 A26 2.08550 0.00059 0.00000 0.01319 0.01313 2.09863 A27 2.10210 -0.00020 0.00000 -0.00406 -0.00413 2.09797 A28 1.63802 -0.00129 0.00000 -0.01608 -0.01608 1.62194 A29 2.03787 -0.00083 0.00000 -0.00297 -0.00302 2.03485 A30 1.70924 0.00251 0.00000 -0.00209 -0.00201 1.70723 A31 1.68392 0.00008 0.00000 0.00137 0.00136 1.68527 A32 2.07761 -0.00032 0.00000 -0.00002 -0.00007 2.07755 A33 2.10336 0.00016 0.00000 0.00028 0.00030 2.10366 A34 1.63913 -0.00121 0.00000 -0.00069 -0.00071 1.63842 A35 2.03295 -0.00012 0.00000 -0.00501 -0.00506 2.02789 A36 1.73756 0.00222 0.00000 0.00757 0.00761 1.74517 A37 1.68559 -0.00025 0.00000 0.00541 0.00543 1.69102 A38 1.74906 0.00074 0.00000 -0.01184 -0.01178 1.73728 A39 2.09581 -0.00013 0.00000 0.01245 0.01238 2.10819 A40 1.86966 -0.00055 0.00000 -0.00389 -0.00396 1.86570 A41 1.56087 0.00033 0.00000 -0.00211 -0.00204 1.55883 A42 1.87514 -0.00054 0.00000 -0.00485 -0.00499 1.87015 A43 2.19856 0.00043 0.00000 0.00136 0.00129 2.19985 A44 1.74192 0.00031 0.00000 -0.00118 -0.00120 1.74072 A45 1.86320 0.00050 0.00000 0.00566 0.00569 1.86889 A46 2.11046 -0.00089 0.00000 -0.01696 -0.01700 2.09346 A47 1.88149 -0.00061 0.00000 0.00106 0.00102 1.88251 A48 1.55167 0.00042 0.00000 0.01553 0.01558 1.56725 A49 2.19640 0.00026 0.00000 0.00193 0.00176 2.19817 D1 0.00353 0.00002 0.00000 -0.00517 -0.00516 -0.00163 D2 2.97825 0.00039 0.00000 -0.00009 -0.00011 2.97815 D3 -2.97359 -0.00034 0.00000 -0.00066 -0.00064 -2.97423 D4 0.00114 0.00003 0.00000 0.00442 0.00441 0.00555 D5 2.68530 -0.00058 0.00000 0.00570 0.00568 2.69098 D6 -0.05148 0.00022 0.00000 0.02007 0.02009 -0.03139 D7 -1.79676 0.00122 0.00000 0.01409 0.01409 -1.78267 D8 -0.62117 -0.00023 0.00000 0.00120 0.00117 -0.62000 D9 2.92523 0.00057 0.00000 0.01556 0.01558 2.94081 D10 1.17995 0.00158 0.00000 0.00958 0.00959 1.18954 D11 0.58892 0.00090 0.00000 -0.01526 -0.01529 0.57364 D12 -2.92257 -0.00063 0.00000 0.00313 0.00315 -2.91943 D13 -1.18014 -0.00136 0.00000 -0.00574 -0.00562 -1.18577 D14 -2.71968 0.00124 0.00000 -0.01027 -0.01032 -2.73000 D15 0.05201 -0.00029 0.00000 0.00812 0.00811 0.06012 D16 1.79444 -0.00102 0.00000 -0.00075 -0.00066 1.79378 D17 1.96894 -0.00010 0.00000 -0.02131 -0.02129 1.94765 D18 -0.05917 -0.00007 0.00000 -0.02321 -0.02319 -0.08237 D19 -2.14246 0.00019 0.00000 -0.02287 -0.02284 -2.16529 D20 -0.06118 0.00056 0.00000 -0.02419 -0.02419 -0.08537 D21 -2.08929 0.00058 0.00000 -0.02609 -0.02609 -2.11539 D22 2.11061 0.00085 0.00000 -0.02576 -0.02574 2.08487 D23 -2.22597 0.00003 0.00000 -0.01890 -0.01886 -2.24483 D24 2.02910 0.00005 0.00000 -0.02080 -0.02076 2.00834 D25 -0.05418 0.00032 0.00000 -0.02046 -0.02041 -0.07459 D26 1.56697 -0.00051 0.00000 0.02585 0.02590 1.59287 D27 -1.21804 0.00085 0.00000 0.00851 0.00851 -1.20953 D28 -2.98805 -0.00039 0.00000 0.00880 0.00877 -2.97928 D29 -2.70442 -0.00047 0.00000 0.02723 0.02730 -2.67712 D30 0.79376 0.00089 0.00000 0.00990 0.00990 0.80366 D31 -0.97626 -0.00035 0.00000 0.01019 0.01016 -0.96609 D32 -0.53354 -0.00099 0.00000 0.02248 0.02254 -0.51101 D33 2.96463 0.00038 0.00000 0.00514 0.00514 2.96978 D34 1.19462 -0.00087 0.00000 0.00543 0.00540 1.20002 D35 0.62370 -0.00003 0.00000 0.00692 0.00694 0.63063 D36 -2.90668 -0.00073 0.00000 -0.00573 -0.00570 -2.91238 D37 -1.12062 0.00017 0.00000 0.00324 0.00327 -1.11735 D38 2.79320 -0.00001 0.00000 0.00647 0.00648 2.79968 D39 -0.73718 -0.00072 0.00000 -0.00618 -0.00616 -0.74333 D40 1.04889 0.00018 0.00000 0.00279 0.00281 1.05169 D41 -1.47776 0.00019 0.00000 0.00932 0.00933 -1.46842 D42 1.27505 -0.00051 0.00000 -0.00333 -0.00330 1.27175 D43 3.06111 0.00039 0.00000 0.00564 0.00566 3.06677 D44 3.09410 0.00036 0.00000 0.02026 0.02031 3.11441 D45 -0.03468 0.00012 0.00000 0.01230 0.01236 -0.02232 D46 -3.10415 -0.00015 0.00000 -0.00441 -0.00438 -3.10853 D47 0.03209 -0.00029 0.00000 -0.01183 -0.01184 0.02025 D48 -1.93016 0.00056 0.00000 0.00311 0.00309 -1.92707 D49 2.68939 -0.00024 0.00000 0.00976 0.00982 2.69921 D50 0.02409 0.00009 0.00000 -0.00823 -0.00826 0.01583 D51 1.22767 0.00026 0.00000 -0.00698 -0.00699 1.22068 D52 -0.43597 -0.00055 0.00000 -0.00033 -0.00026 -0.43623 D53 -3.10126 -0.00022 0.00000 -0.01832 -0.01834 -3.11960 D54 1.93927 -0.00002 0.00000 0.00908 0.00905 1.94832 D55 -0.01703 0.00037 0.00000 0.00664 0.00665 -0.01037 D56 -2.69215 0.00048 0.00000 0.02302 0.02292 -2.66923 D57 -1.20912 -0.00018 0.00000 -0.00028 -0.00026 -1.20938 D58 3.11777 0.00020 0.00000 -0.00272 -0.00266 3.11511 D59 0.44264 0.00031 0.00000 0.01366 0.01360 0.45625 D60 2.96850 0.00074 0.00000 0.01273 0.01277 2.98126 D61 -1.21157 0.00074 0.00000 0.02389 0.02391 -1.18766 D62 1.01850 0.00121 0.00000 0.02340 0.02338 1.04188 D63 0.86537 -0.00001 0.00000 0.00282 0.00282 0.86819 D64 2.96849 0.00000 0.00000 0.01397 0.01397 2.98246 D65 -1.08462 0.00047 0.00000 0.01349 0.01343 -1.07119 D66 -1.19854 0.00032 0.00000 0.00601 0.00604 -1.19250 D67 0.90458 0.00033 0.00000 0.01716 0.01718 0.92176 D68 3.13465 0.00080 0.00000 0.01667 0.01665 -3.13189 D69 -2.97307 -0.00083 0.00000 0.00752 0.00757 -2.96551 D70 -1.03109 -0.00034 0.00000 0.01357 0.01363 -1.01746 D71 1.19451 -0.00003 0.00000 0.02193 0.02197 1.21648 D72 -0.87302 -0.00105 0.00000 0.00869 0.00870 -0.86432 D73 1.06897 -0.00056 0.00000 0.01473 0.01476 1.08373 D74 -2.98862 -0.00025 0.00000 0.02310 0.02310 -2.96552 D75 1.19223 -0.00074 0.00000 0.00654 0.00657 1.19880 D76 3.13422 -0.00025 0.00000 0.01258 0.01263 -3.13634 D77 -0.92337 0.00006 0.00000 0.02095 0.02097 -0.90240 D78 -0.00421 -0.00026 0.00000 0.00102 0.00101 -0.00320 D79 -1.86238 -0.00058 0.00000 -0.00048 -0.00049 -1.86287 D80 2.64133 -0.00078 0.00000 -0.02283 -0.02289 2.61844 D81 1.86212 0.00011 0.00000 -0.01600 -0.01594 1.84618 D82 0.00395 -0.00020 0.00000 -0.01751 -0.01743 -0.01348 D83 -1.77553 -0.00040 0.00000 -0.03986 -0.03983 -1.81536 D84 -2.63348 0.00032 0.00000 -0.02209 -0.02207 -2.65555 D85 1.79153 0.00000 0.00000 -0.02360 -0.02357 1.76797 D86 0.01206 -0.00020 0.00000 -0.04595 -0.04597 -0.03391 Item Value Threshold Converged? Maximum Force 0.003441 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.051115 0.001800 NO RMS Displacement 0.011726 0.001200 NO Predicted change in Energy=-1.057578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.086861 2.266326 -0.703505 2 1 0 -5.242281 3.241819 -1.186322 3 6 0 -4.348861 2.171225 0.476034 4 1 0 -3.913012 3.070186 0.935425 5 6 0 -4.431757 -0.327332 0.399603 6 1 0 -3.379843 -0.664745 0.181973 7 1 0 -4.892373 -1.121806 1.050464 8 6 0 -5.193238 -0.209345 -0.914312 9 1 0 -5.987627 -1.001552 -0.975853 10 1 0 -4.482915 -0.405749 -1.766368 11 8 0 -7.508487 -0.963820 1.373495 12 6 0 -6.672686 -0.240502 2.247294 13 6 0 -7.854716 -0.112631 0.301943 14 8 0 -6.306558 -0.833736 3.249946 15 8 0 -8.611671 -0.574746 -0.537290 16 6 0 -4.345197 0.953610 1.155242 17 1 0 -3.955213 0.893919 2.183930 18 6 0 -5.786891 1.138514 -1.135494 19 1 0 -6.527602 1.216446 -1.947977 20 6 0 -6.450667 1.121523 1.696438 21 1 0 -6.201416 1.956853 2.354309 22 6 0 -7.184235 1.202121 0.493910 23 1 0 -7.628292 2.107769 0.072629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099479 0.000000 3 C 1.394632 2.169746 0.000000 4 H 2.170300 2.509627 1.099607 0.000000 5 C 2.893626 3.988853 2.501100 3.478409 0.000000 6 H 3.505589 4.538959 3.011344 3.847293 1.125936 7 H 3.820167 4.915981 3.386655 4.306411 1.125600 8 C 2.486906 3.462214 2.883253 3.976912 1.523203 9 H 3.400673 4.313471 3.854872 4.953389 2.183389 10 H 2.938437 3.770655 3.418645 4.439212 2.167995 11 O 4.540049 5.419940 4.540615 5.421490 3.289354 12 C 4.184046 5.095325 3.788661 4.505270 2.905730 13 C 3.785682 4.504674 4.187759 5.105747 3.431077 14 O 5.169895 6.117459 4.533978 5.130952 3.449025 15 O 4.530299 5.132270 5.170951 6.126322 4.290766 16 C 2.393372 3.394640 1.394247 2.171404 1.489730 17 H 3.391372 4.304390 2.168727 2.509319 2.214129 18 C 1.395928 2.173263 2.394043 3.395804 2.518257 19 H 2.174096 2.516804 3.396225 4.311199 3.505275 20 C 2.988355 3.777056 2.647423 3.288787 2.803027 21 H 3.269286 3.886791 2.646853 2.913681 3.488563 22 C 2.639188 3.279441 2.996469 3.792822 3.150279 23 H 2.662029 2.926444 3.304759 3.933697 4.031683 6 7 8 9 10 6 H 0.000000 7 H 1.803033 0.000000 8 C 2.167402 2.187110 0.000000 9 H 2.873072 2.306514 1.123580 0.000000 10 H 2.253860 2.935122 1.126558 1.801126 0.000000 11 O 4.307537 2.640713 3.341208 2.798906 4.395938 12 C 3.910032 2.319184 3.490772 3.381890 4.575138 13 C 4.510401 3.217794 2.927814 2.430836 3.966468 14 O 4.243427 2.630708 4.355501 4.241138 5.354648 15 O 5.281806 4.080861 3.458519 2.694459 4.311128 16 C 2.120904 2.148891 2.520852 3.325929 3.225311 17 H 2.601598 2.495227 3.514114 4.208057 4.191952 18 C 3.283496 3.269194 1.489319 2.155380 2.117334 19 H 4.240749 4.139087 2.209495 2.481151 2.616341 20 C 3.861906 2.806793 3.188786 3.444269 4.265634 21 H 4.421888 3.590508 4.048793 4.459578 5.051249 22 C 4.249222 3.311045 2.817693 2.906586 3.871851 23 H 5.074260 4.344143 3.503222 3.668647 4.426407 11 12 13 14 15 11 O 0.000000 12 C 1.408999 0.000000 13 C 1.411602 2.279898 0.000000 14 O 2.232179 1.221183 3.406979 0.000000 15 O 2.240423 3.409588 1.221001 4.441146 0.000000 16 C 3.705479 2.834728 3.765862 3.380728 4.837700 17 H 4.090691 2.945435 4.445351 3.106445 5.589688 18 C 3.698477 3.758933 2.812026 4.836518 3.357453 19 H 4.092416 4.443427 2.930839 5.592004 3.088972 20 C 2.360495 1.485883 2.332190 2.501438 3.540736 21 H 3.346754 2.249870 3.350876 2.932679 4.536482 22 C 2.360108 2.327487 1.488278 3.537056 2.501641 23 H 3.337854 3.340169 2.243665 4.527116 2.921459 16 17 18 19 20 16 C 0.000000 17 H 1.101748 0.000000 18 C 2.712959 3.799137 0.000000 19 H 3.802886 4.877895 1.102204 0.000000 20 C 2.180388 2.552791 2.908733 3.646462 0.000000 21 H 2.426892 2.490840 3.608356 4.377700 1.092106 22 C 2.925620 3.657558 2.147458 2.528672 1.410918 23 H 3.644564 4.407100 2.406195 2.467554 2.235227 21 22 23 21 H 0.000000 22 C 2.235315 0.000000 23 H 2.695332 1.093098 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 -2.322849 0.671347 -0.655924 2 1 0 -2.947443 1.214070 -1.379932 3 6 0 -2.317073 -0.723086 -0.633032 4 1 0 -2.938018 -1.295180 -1.337497 5 6 0 -0.912206 -0.745177 1.436113 6 1 0 -1.578739 -1.130090 2.257885 7 1 0 0.128669 -1.097834 1.679399 8 6 0 -0.969192 0.776936 1.427623 9 1 0 0.017454 1.204821 1.753011 10 1 0 -1.728445 1.117673 2.186942 11 8 0 2.071261 0.009244 0.274381 12 6 0 1.428753 -1.134028 -0.240779 13 6 0 1.409743 1.145790 -0.238725 14 8 0 1.905228 -2.209009 0.088881 15 8 0 1.865523 2.231956 0.082758 16 6 0 -1.367829 -1.365642 0.160681 17 1 0 -1.191789 -2.447388 0.048064 18 6 0 -1.373036 1.346880 0.112273 19 1 0 -1.215460 2.430007 -0.017568 20 6 0 0.289527 -0.711435 -1.096012 21 1 0 -0.078983 -1.357521 -1.895680 22 6 0 0.279014 0.699444 -1.097327 23 1 0 -0.072457 1.337752 -1.912125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240093 0.8842067 0.6756636 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9616441698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001505 0.000257 0.002348 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500378513496E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9989 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 -0.000840442 0.001471871 -0.000514088 2 1 -0.000078906 0.000155953 0.000074264 3 6 0.001344499 -0.000463048 0.000043465 4 1 -0.000015252 0.000070083 -0.000092193 5 6 0.001712452 0.000408070 0.000120748 6 1 0.000029167 -0.000168712 0.000251746 7 1 0.001445471 -0.000603636 -0.001903562 8 6 0.000804381 -0.000964305 0.000353183 9 1 0.000028007 -0.000032086 0.000497265 10 1 -0.000288166 -0.000068111 -0.000118687 11 8 -0.001575118 0.000561738 -0.002609827 12 6 -0.000479761 -0.000501138 0.002774753 13 6 -0.001173618 -0.001091548 0.001222401 14 8 -0.000038850 0.000280375 -0.000294821 15 8 0.001505918 -0.000312483 0.001491054 16 6 -0.004462711 0.000029152 0.000823968 17 1 0.001391002 -0.001045740 -0.000414339 18 6 -0.000710361 -0.000405024 0.000635963 19 1 0.000629991 -0.000176950 -0.000646197 20 6 0.000878461 0.000974614 -0.001003422 21 1 -0.000506797 -0.000043969 0.000322626 22 6 0.000437310 0.001491903 -0.001447966 23 1 -0.000036679 0.000432991 0.000433664 ------------------------------------------------------------------- Cartesian Forces: Max 0.004462711 RMS 0.001055354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343470 RMS 0.000631654 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10185 -0.00004 0.00581 0.00665 0.00904 Eigenvalues --- 0.01088 0.01216 0.01626 0.01777 0.02180 Eigenvalues --- 0.02892 0.02939 0.03122 0.03367 0.03668 Eigenvalues --- 0.03877 0.04046 0.04167 0.04535 0.05104 Eigenvalues --- 0.05749 0.05936 0.06279 0.06469 0.07055 Eigenvalues --- 0.07658 0.08288 0.08755 0.09284 0.10108 Eigenvalues --- 0.10682 0.10950 0.11298 0.14268 0.14902 Eigenvalues --- 0.16288 0.17725 0.20337 0.23316 0.25801 Eigenvalues --- 0.30887 0.32250 0.33342 0.35181 0.36981 Eigenvalues --- 0.37321 0.39238 0.40109 0.40491 0.40598 Eigenvalues --- 0.41903 0.42695 0.43085 0.45534 0.47576 Eigenvalues --- 0.48785 0.49229 0.61029 0.67644 0.77405 Eigenvalues --- 0.99293 1.00151 1.10763 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 -0.62260 -0.44772 -0.20791 0.15851 0.15262 D52 D59 D8 D49 D56 1 -0.14782 0.14504 -0.14411 -0.13971 0.13544 RFO step: Lambda0=2.789236813D-06 Lambda=-2.30400163D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04951142 RMS(Int)= 0.00095483 Iteration 2 RMS(Cart)= 0.00122093 RMS(Int)= 0.00027271 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00027271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 0.00012 0.00000 0.00015 0.00015 2.07787 R2 2.63547 0.00011 0.00000 -0.00032 -0.00006 2.63541 R3 2.63792 0.00023 0.00000 -0.00075 -0.00065 2.63728 R4 2.07796 0.00001 0.00000 0.00006 0.00006 2.07801 R5 2.63474 0.00027 0.00000 0.00179 0.00193 2.63668 R6 2.12771 0.00003 0.00000 0.00056 0.00056 2.12827 R7 2.12708 -0.00127 0.00000 -0.00163 -0.00163 2.12544 R8 2.87844 -0.00036 0.00000 -0.00080 -0.00087 2.87757 R9 2.81518 0.00069 0.00000 0.00208 0.00201 2.81720 R10 2.12326 -0.00002 0.00000 0.00106 0.00106 2.12432 R11 2.12889 -0.00008 0.00000 -0.00027 -0.00027 2.12862 R12 2.81441 0.00126 0.00000 -0.00101 -0.00100 2.81340 R13 2.66262 0.00069 0.00000 -0.00550 -0.00554 2.65708 R14 2.66754 -0.00220 0.00000 0.00436 0.00433 2.67187 R15 2.30770 -0.00039 0.00000 -0.00007 -0.00007 2.30763 R16 2.80791 0.00113 0.00000 0.00620 0.00621 2.81412 R17 2.30736 -0.00184 0.00000 0.00033 0.00033 2.30769 R18 2.81244 0.00093 0.00000 -0.00426 -0.00425 2.80819 R19 2.08200 0.00016 0.00000 0.00007 0.00007 2.08207 R20 4.12034 0.00095 0.00000 -0.04214 -0.04220 4.07813 R21 2.08286 0.00004 0.00000 -0.00006 -0.00006 2.08281 R22 4.05811 0.00049 0.00000 0.02794 0.02790 4.08600 R23 2.06378 0.00005 0.00000 0.00112 0.00112 2.06490 R24 2.66625 0.00078 0.00000 -0.00103 -0.00117 2.66508 R25 2.06566 0.00021 0.00000 -0.00093 -0.00093 2.06472 A1 2.10216 0.00029 0.00000 0.00045 0.00052 2.10268 A2 2.10602 0.00039 0.00000 -0.00110 -0.00099 2.10504 A3 2.06237 -0.00064 0.00000 -0.00067 -0.00092 2.06145 A4 2.10289 -0.00029 0.00000 -0.00006 0.00000 2.10290 A5 2.06344 0.00039 0.00000 -0.00090 -0.00110 2.06234 A6 2.10528 -0.00009 0.00000 -0.00018 -0.00010 2.10518 A7 1.85726 -0.00059 0.00000 0.00485 0.00473 1.86199 A8 1.90026 0.00060 0.00000 -0.00241 -0.00207 1.89819 A9 1.87699 0.00013 0.00000 -0.00521 -0.00500 1.87199 A10 1.92717 -0.00081 0.00000 0.00292 0.00304 1.93021 A11 1.91493 0.00122 0.00000 0.00097 0.00124 1.91616 A12 1.98229 -0.00053 0.00000 -0.00097 -0.00178 1.98051 A13 1.92419 -0.00064 0.00000 0.00111 0.00122 1.92541 A14 1.90043 0.00036 0.00000 0.00029 0.00060 1.90103 A15 1.97957 0.00029 0.00000 0.00255 0.00182 1.98139 A16 1.85609 0.00008 0.00000 -0.00460 -0.00471 1.85139 A17 1.92639 0.00051 0.00000 -0.00459 -0.00435 1.92204 A18 1.87212 -0.00061 0.00000 0.00493 0.00513 1.87725 A19 1.88253 0.00017 0.00000 -0.00052 -0.00057 1.88196 A20 2.02377 0.00031 0.00000 -0.00057 -0.00057 2.02320 A21 1.90635 -0.00035 0.00000 0.00217 0.00217 1.90852 A22 2.35305 0.00003 0.00000 -0.00161 -0.00161 2.35144 A23 2.03264 -0.00166 0.00000 0.00119 0.00119 2.03383 A24 1.90104 0.00105 0.00000 -0.00129 -0.00129 1.89976 A25 2.34941 0.00060 0.00000 0.00014 0.00013 2.34954 A26 2.09863 -0.00012 0.00000 -0.00866 -0.00901 2.08962 A27 2.09797 0.00023 0.00000 -0.00202 -0.00213 2.09584 A28 1.62194 -0.00125 0.00000 0.02317 0.02304 1.64498 A29 2.03485 -0.00053 0.00000 0.00067 0.00066 2.03551 A30 1.70723 0.00234 0.00000 0.00530 0.00508 1.71231 A31 1.68527 0.00019 0.00000 0.00035 0.00071 1.68599 A32 2.07755 -0.00007 0.00000 0.00773 0.00750 2.08505 A33 2.10366 -0.00010 0.00000 0.00438 0.00440 2.10806 A34 1.63842 -0.00113 0.00000 -0.01276 -0.01292 1.62550 A35 2.02789 -0.00006 0.00000 -0.00363 -0.00365 2.02424 A36 1.74517 0.00173 0.00000 -0.00619 -0.00642 1.73875 A37 1.69102 0.00000 0.00000 -0.00153 -0.00117 1.68985 A38 1.73728 0.00079 0.00000 0.02864 0.02913 1.76640 A39 2.10819 -0.00058 0.00000 -0.01105 -0.01125 2.09694 A40 1.86570 -0.00002 0.00000 -0.00454 -0.00453 1.86117 A41 1.55883 0.00014 0.00000 -0.00764 -0.00708 1.55176 A42 1.87015 -0.00046 0.00000 0.00650 0.00532 1.87548 A43 2.19985 0.00036 0.00000 0.00309 0.00302 2.20287 A44 1.74072 0.00085 0.00000 -0.02872 -0.02824 1.71249 A45 1.86889 -0.00086 0.00000 0.00409 0.00406 1.87295 A46 2.09346 0.00020 0.00000 0.01073 0.01037 2.10383 A47 1.88251 0.00009 0.00000 -0.00515 -0.00630 1.87621 A48 1.56725 -0.00038 0.00000 -0.00080 -0.00022 1.56703 A49 2.19817 0.00044 0.00000 0.00243 0.00228 2.20045 D1 -0.00163 0.00001 0.00000 0.01373 0.01371 0.01208 D2 2.97815 0.00007 0.00000 0.00576 0.00559 2.98374 D3 -2.97423 -0.00023 0.00000 0.02262 0.02275 -2.95148 D4 0.00555 -0.00017 0.00000 0.01465 0.01463 0.02018 D5 2.69098 -0.00053 0.00000 0.01058 0.01076 2.70174 D6 -0.03139 0.00009 0.00000 -0.01138 -0.01142 -0.04281 D7 -1.78267 0.00081 0.00000 -0.00254 -0.00286 -1.78553 D8 -0.62000 -0.00030 0.00000 0.00182 0.00187 -0.61814 D9 2.94081 0.00032 0.00000 -0.02013 -0.02032 2.92050 D10 1.18954 0.00103 0.00000 -0.01129 -0.01176 1.17778 D11 0.57364 0.00106 0.00000 0.01344 0.01335 0.58699 D12 -2.91943 -0.00042 0.00000 -0.01929 -0.01913 -2.93856 D13 -1.18577 -0.00090 0.00000 -0.00532 -0.00482 -1.19059 D14 -2.73000 0.00110 0.00000 0.00548 0.00523 -2.72477 D15 0.06012 -0.00038 0.00000 -0.02726 -0.02725 0.03287 D16 1.79378 -0.00087 0.00000 -0.01329 -0.01294 1.78084 D17 1.94765 -0.00013 0.00000 0.08563 0.08575 2.03340 D18 -0.08237 -0.00007 0.00000 0.09039 0.09039 0.00802 D19 -2.16529 0.00026 0.00000 0.08235 0.08232 -2.08297 D20 -0.08537 0.00069 0.00000 0.07953 0.07953 -0.00584 D21 -2.11539 0.00075 0.00000 0.08429 0.08416 -2.03122 D22 2.08487 0.00109 0.00000 0.07625 0.07609 2.16097 D23 -2.24483 0.00011 0.00000 0.07672 0.07687 -2.16797 D24 2.00834 0.00016 0.00000 0.08148 0.08150 2.08984 D25 -0.07459 0.00050 0.00000 0.07343 0.07343 -0.00116 D26 1.59287 -0.00051 0.00000 -0.06712 -0.06701 1.52586 D27 -1.20953 0.00077 0.00000 -0.03510 -0.03516 -1.24469 D28 -2.97928 -0.00058 0.00000 -0.03851 -0.03888 -3.01816 D29 -2.67712 -0.00051 0.00000 -0.06374 -0.06351 -2.74063 D30 0.80366 0.00077 0.00000 -0.03171 -0.03166 0.77200 D31 -0.96609 -0.00058 0.00000 -0.03512 -0.03538 -1.00148 D32 -0.51101 -0.00102 0.00000 -0.05987 -0.05987 -0.57088 D33 2.96978 0.00026 0.00000 -0.02785 -0.02802 2.94175 D34 1.20002 -0.00109 0.00000 -0.03126 -0.03175 1.16828 D35 0.63063 0.00032 0.00000 -0.04885 -0.04884 0.58180 D36 -2.91238 -0.00028 0.00000 -0.02608 -0.02595 -2.93833 D37 -1.11735 0.00064 0.00000 -0.03229 -0.03181 -1.14917 D38 2.79968 0.00009 0.00000 -0.04905 -0.04925 2.75043 D39 -0.74333 -0.00051 0.00000 -0.02628 -0.02636 -0.76969 D40 1.05169 0.00041 0.00000 -0.03248 -0.03223 1.01947 D41 -1.46842 0.00011 0.00000 -0.05415 -0.05425 -1.52267 D42 1.27175 -0.00049 0.00000 -0.03138 -0.03136 1.24039 D43 3.06677 0.00043 0.00000 -0.03758 -0.03723 3.02955 D44 3.11441 0.00000 0.00000 -0.00398 -0.00355 3.11087 D45 -0.02232 -0.00011 0.00000 -0.00225 -0.00195 -0.02428 D46 -3.10853 -0.00002 0.00000 0.00598 0.00556 -3.10297 D47 0.02025 0.00001 0.00000 0.00829 0.00799 0.02824 D48 -1.92707 0.00037 0.00000 -0.02185 -0.02105 -1.94811 D49 2.69921 -0.00016 0.00000 -0.02791 -0.02769 2.67152 D50 0.01583 0.00017 0.00000 -0.00493 -0.00509 0.01074 D51 1.22068 0.00023 0.00000 -0.01967 -0.01904 1.20164 D52 -0.43623 -0.00030 0.00000 -0.02573 -0.02568 -0.46191 D53 -3.11960 0.00004 0.00000 -0.00275 -0.00309 -3.12269 D54 1.94832 0.00029 0.00000 -0.02731 -0.02809 1.92024 D55 -0.01037 0.00011 0.00000 -0.01141 -0.01125 -0.02162 D56 -2.66923 0.00038 0.00000 -0.04290 -0.04309 -2.71232 D57 -1.20938 0.00030 0.00000 -0.02440 -0.02502 -1.23441 D58 3.11511 0.00012 0.00000 -0.00851 -0.00819 3.10692 D59 0.45625 0.00039 0.00000 -0.04000 -0.04003 0.41622 D60 2.98126 0.00066 0.00000 -0.05793 -0.05790 2.92336 D61 -1.18766 0.00017 0.00000 -0.06812 -0.06817 -1.25583 D62 1.04188 0.00050 0.00000 -0.06627 -0.06647 0.97541 D63 0.86819 0.00069 0.00000 -0.05428 -0.05412 0.81408 D64 2.98246 0.00020 0.00000 -0.06447 -0.06439 2.91807 D65 -1.07119 0.00053 0.00000 -0.06262 -0.06268 -1.13388 D66 -1.19250 0.00071 0.00000 -0.05613 -0.05600 -1.24850 D67 0.92176 0.00022 0.00000 -0.06631 -0.06627 0.85549 D68 -3.13189 0.00056 0.00000 -0.06447 -0.06456 3.08673 D69 -2.96551 -0.00026 0.00000 -0.05534 -0.05529 -3.02080 D70 -1.01746 -0.00082 0.00000 -0.06437 -0.06411 -1.08157 D71 1.21648 -0.00047 0.00000 -0.06335 -0.06328 1.15320 D72 -0.86432 -0.00029 0.00000 -0.05160 -0.05173 -0.91605 D73 1.08373 -0.00085 0.00000 -0.06063 -0.06055 1.02317 D74 -2.96552 -0.00051 0.00000 -0.05961 -0.05972 -3.02524 D75 1.19880 0.00005 0.00000 -0.05723 -0.05729 1.14150 D76 -3.13634 -0.00051 0.00000 -0.06626 -0.06612 3.08073 D77 -0.90240 -0.00017 0.00000 -0.06524 -0.06529 -0.96768 D78 -0.00320 -0.00018 0.00000 0.00972 0.00972 0.00652 D79 -1.86287 -0.00081 0.00000 0.04257 0.04243 -1.82044 D80 2.61844 -0.00059 0.00000 0.04665 0.04676 2.66519 D81 1.84618 0.00052 0.00000 0.04262 0.04277 1.88895 D82 -0.01348 -0.00011 0.00000 0.07548 0.07548 0.06200 D83 -1.81536 0.00010 0.00000 0.07955 0.07981 -1.73556 D84 -2.65555 0.00050 0.00000 0.03922 0.03914 -2.61641 D85 1.76797 -0.00013 0.00000 0.07208 0.07185 1.83982 D86 -0.03391 0.00009 0.00000 0.07616 0.07618 0.04227 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.191977 0.001800 NO RMS Displacement 0.049495 0.001200 NO Predicted change in Energy=-1.393537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088247 2.252227 -0.726885 2 1 0 -5.246627 3.215751 -1.232424 3 6 0 -4.362624 2.188326 0.462356 4 1 0 -3.950236 3.102160 0.914071 5 6 0 -4.396822 -0.307429 0.416162 6 1 0 -3.334579 -0.586103 0.166391 7 1 0 -4.795569 -1.120363 1.083370 8 6 0 -5.200012 -0.232451 -0.875356 9 1 0 -6.010223 -1.011713 -0.876948 10 1 0 -4.524189 -0.483367 -1.740870 11 8 0 -7.537479 -0.961657 1.314878 12 6 0 -6.681113 -0.288821 2.204232 13 6 0 -7.881847 -0.061060 0.280748 14 8 0 -6.316849 -0.926514 3.179863 15 8 0 -8.661032 -0.473156 -0.564424 16 6 0 -4.351820 0.981900 1.163208 17 1 0 -3.956068 0.943661 2.190753 18 6 0 -5.782535 1.112691 -1.135643 19 1 0 -6.529689 1.167077 -1.944091 20 6 0 -6.437861 1.092852 1.704800 21 1 0 -6.191764 1.894295 2.405600 22 6 0 -7.178098 1.227188 0.511927 23 1 0 -7.577118 2.158849 0.103794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099560 0.000000 3 C 1.394598 2.170101 0.000000 4 H 2.170297 2.510173 1.099637 0.000000 5 C 2.887293 3.981557 2.496417 3.474572 0.000000 6 H 3.453897 4.479587 2.973538 3.813311 1.126234 7 H 3.838887 4.936420 3.394191 4.309635 1.124735 8 C 2.491618 3.466953 2.889784 3.985425 1.522745 9 H 3.394976 4.310556 3.840386 4.937129 2.184310 10 H 2.971498 3.803144 3.466735 4.498237 2.167939 11 O 4.527315 5.402544 4.552899 5.435399 3.331581 12 C 4.193518 5.113744 3.813893 4.541031 2.900953 13 C 3.764415 4.468955 4.180627 5.085727 3.496346 14 O 5.184258 6.145893 4.572316 5.192772 3.421668 15 O 4.496543 5.070741 5.158883 6.095935 4.378642 16 C 2.393429 3.395558 1.395269 2.172289 1.490796 17 H 3.392165 4.306515 2.168372 2.507802 2.215551 18 C 1.395586 2.172424 2.393060 3.393617 2.518936 19 H 2.176442 2.519878 3.395601 4.308969 3.506292 20 C 3.013088 3.814842 2.655247 3.294063 2.790559 21 H 3.340408 3.984312 2.684847 2.950940 3.468036 22 C 2.636823 3.275320 2.975422 3.754508 3.178005 23 H 2.625496 2.886816 3.234564 3.834144 4.036631 6 7 8 9 10 6 H 0.000000 7 H 1.805762 0.000000 8 C 2.165674 2.188280 0.000000 9 H 2.903234 2.308687 1.124142 0.000000 10 H 2.250193 2.907876 1.126415 1.798279 0.000000 11 O 4.373148 2.756239 3.285212 2.671912 4.318133 12 C 3.929435 2.345863 3.417704 3.235171 4.500444 13 C 4.578907 3.360273 2.925439 2.397285 3.941973 14 O 4.253331 2.597528 4.263079 4.069274 5.255817 15 O 5.377541 4.251577 3.483286 2.722958 4.300883 16 C 2.118267 2.150070 2.519884 3.299549 3.257358 17 H 2.612369 2.488224 3.511646 4.177778 4.220999 18 C 3.251719 3.299190 1.488788 2.152175 2.120645 19 H 4.211472 4.171939 2.206562 2.481081 2.605244 20 C 3.849149 2.825176 3.153712 3.358197 4.244908 21 H 4.396582 3.575726 4.033768 4.387819 5.062340 22 C 4.263807 3.393227 2.822751 2.881940 3.878701 23 H 5.053495 4.410195 3.511080 3.670079 4.438971 11 12 13 14 15 11 O 0.000000 12 C 1.406065 0.000000 13 C 1.413892 2.278909 0.000000 14 O 2.229201 1.221145 3.406331 0.000000 15 O 2.243387 3.408741 1.221176 4.440767 0.000000 16 C 3.734815 2.850276 3.785180 3.401512 4.865307 17 H 4.150168 2.990830 4.479880 3.170044 5.633388 18 C 3.658935 3.731815 2.791230 4.802857 3.335708 19 H 4.020948 4.398994 2.878638 5.539253 3.022658 20 C 2.362669 1.489169 2.333352 2.503656 3.541786 21 H 3.340222 2.246332 3.345861 2.927814 4.530248 22 C 2.359009 2.325763 1.486031 3.535260 2.499759 23 H 3.347515 3.347500 2.247703 4.535410 2.923839 16 17 18 19 20 16 C 0.000000 17 H 1.101786 0.000000 18 C 2.710861 3.798614 0.000000 19 H 3.799041 4.875487 1.102173 0.000000 20 C 2.158055 2.533319 2.915127 3.650801 0.000000 21 H 2.400291 2.438893 3.649490 4.422991 1.092700 22 C 2.910701 3.644217 2.162220 2.540880 1.410298 23 H 3.593065 4.352480 2.418922 2.504906 2.235504 21 22 23 21 H 0.000000 22 C 2.236936 0.000000 23 H 2.699538 1.092604 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 -2.302809 0.774269 -0.599585 2 1 0 -2.911860 1.387818 -1.279030 3 6 0 -2.342425 -0.617650 -0.676384 4 1 0 -2.974487 -1.117341 -1.424721 5 6 0 -0.962628 -0.828399 1.393360 6 1 0 -1.691858 -1.203390 2.165376 7 1 0 0.038367 -1.270718 1.652964 8 6 0 -0.911461 0.691765 1.465724 9 1 0 0.115565 1.033761 1.768958 10 1 0 -1.609323 1.042497 2.277380 11 8 0 2.068522 -0.013669 0.276319 12 6 0 1.410631 -1.141564 -0.245267 13 6 0 1.426339 1.137270 -0.235571 14 8 0 1.870810 -2.225279 0.078761 15 8 0 1.900930 2.215380 0.086475 16 6 0 -1.414827 -1.345055 0.070086 17 1 0 -1.287420 -2.424836 -0.108161 18 6 0 -1.321497 1.361051 0.200649 19 1 0 -1.112854 2.441385 0.136370 20 6 0 0.277014 -0.698624 -1.103370 21 1 0 -0.073550 -1.333820 -1.920453 22 6 0 0.287294 0.711571 -1.089763 23 1 0 -0.088468 1.365379 -1.880409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251153 0.8849273 0.6759236 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0685024212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.016980 -0.000670 0.010206 Ang= -2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500107082319E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 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 -0.001232101 0.001377590 0.000153469 2 1 0.000062697 0.000133137 0.000013512 3 6 0.000579004 0.000241559 -0.000073168 4 1 0.000401890 -0.000052153 -0.000390880 5 6 0.002157603 0.001155410 0.000259302 6 1 -0.000064773 -0.000595887 0.000495019 7 1 0.001025907 -0.000588303 -0.001765023 8 6 0.000553059 -0.001413253 -0.000044049 9 1 0.000383669 -0.000299319 0.000483744 10 1 -0.000126045 0.000345759 -0.000122978 11 8 -0.003118574 0.000931765 -0.004559892 12 6 0.000747462 0.000310080 0.003116013 13 6 -0.001736835 -0.001623463 0.001521895 14 8 0.000273265 0.000344135 0.000203193 15 8 0.001930511 -0.000533956 0.002053940 16 6 -0.003491616 -0.001131032 0.000628553 17 1 0.001292862 -0.001158610 -0.000338398 18 6 -0.000945220 -0.000420998 0.001061848 19 1 0.000762601 0.000253118 -0.000795618 20 6 0.000908311 0.000528456 0.000435056 21 1 -0.000732008 0.000431679 -0.000016972 22 6 0.001139721 0.001628703 -0.003094966 23 1 -0.000771387 0.000135582 0.000776401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559892 RMS 0.001283660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003268141 RMS 0.000742622 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10112 0.00162 0.00472 0.00781 0.00808 Eigenvalues --- 0.01069 0.01221 0.01563 0.01815 0.02164 Eigenvalues --- 0.02871 0.02957 0.03090 0.03317 0.03665 Eigenvalues --- 0.03878 0.04046 0.04174 0.04523 0.05107 Eigenvalues --- 0.05719 0.05919 0.06253 0.06456 0.07054 Eigenvalues --- 0.07642 0.08261 0.08754 0.09294 0.10098 Eigenvalues --- 0.10676 0.10918 0.11282 0.14259 0.14815 Eigenvalues --- 0.16286 0.17624 0.20172 0.23373 0.25881 Eigenvalues --- 0.30817 0.32070 0.33242 0.35182 0.36952 Eigenvalues --- 0.37319 0.39225 0.40108 0.40491 0.40600 Eigenvalues --- 0.41883 0.42697 0.43068 0.45517 0.47577 Eigenvalues --- 0.48780 0.49219 0.60911 0.67648 0.77066 Eigenvalues --- 0.99122 1.00141 1.10307 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 -0.61148 -0.46216 -0.20856 0.16334 0.15034 D52 D59 D8 D49 D56 1 -0.14446 0.14296 -0.14101 -0.14022 0.13024 RFO step: Lambda0=7.454675275D-06 Lambda=-4.77743655D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01448068 RMS(Int)= 0.00014844 Iteration 2 RMS(Cart)= 0.00017570 RMS(Int)= 0.00006704 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07787 0.00010 0.00000 0.00013 0.00013 2.07799 R2 2.63541 -0.00021 0.00000 0.00401 0.00410 2.63951 R3 2.63728 0.00012 0.00000 -0.00100 -0.00101 2.63627 R4 2.07801 -0.00005 0.00000 0.00029 0.00029 2.07830 R5 2.63668 0.00078 0.00000 -0.00190 -0.00181 2.63486 R6 2.12827 -0.00002 0.00000 -0.00016 -0.00016 2.12811 R7 2.12544 -0.00099 0.00000 0.00592 0.00592 2.13137 R8 2.87757 0.00002 0.00000 0.00203 0.00199 2.87956 R9 2.81720 0.00039 0.00000 -0.00492 -0.00496 2.81223 R10 2.12432 -0.00007 0.00000 -0.00030 -0.00030 2.12402 R11 2.12862 -0.00006 0.00000 -0.00068 -0.00068 2.12793 R12 2.81340 0.00166 0.00000 0.00149 0.00150 2.81490 R13 2.65708 0.00236 0.00000 0.01755 0.01751 2.67458 R14 2.67187 -0.00327 0.00000 -0.02098 -0.02099 2.65088 R15 2.30763 0.00006 0.00000 -0.00111 -0.00111 2.30652 R16 2.81412 0.00043 0.00000 -0.00901 -0.00903 2.80510 R17 2.30769 -0.00247 0.00000 -0.00228 -0.00228 2.30540 R18 2.80819 0.00114 0.00000 0.00721 0.00725 2.81544 R19 2.08207 0.00019 0.00000 -0.00033 -0.00033 2.08174 R20 4.07813 0.00109 0.00000 0.05736 0.05740 4.13553 R21 2.08281 0.00008 0.00000 0.00117 0.00117 2.08397 R22 4.08600 0.00037 0.00000 -0.02976 -0.02983 4.05618 R23 2.06490 0.00014 0.00000 0.00000 0.00000 2.06491 R24 2.66508 0.00165 0.00000 -0.00048 -0.00050 2.66458 R25 2.06472 0.00011 0.00000 0.00076 0.00076 2.06548 A1 2.10268 0.00018 0.00000 -0.00197 -0.00194 2.10074 A2 2.10504 0.00035 0.00000 0.00397 0.00402 2.10906 A3 2.06145 -0.00046 0.00000 -0.00191 -0.00199 2.05945 A4 2.10290 -0.00035 0.00000 -0.00536 -0.00536 2.09754 A5 2.06234 0.00041 0.00000 0.00586 0.00588 2.06822 A6 2.10518 -0.00002 0.00000 0.00007 0.00005 2.10523 A7 1.86199 -0.00064 0.00000 -0.00877 -0.00878 1.85322 A8 1.89819 0.00066 0.00000 0.00121 0.00121 1.89940 A9 1.87199 0.00009 0.00000 0.00611 0.00612 1.87811 A10 1.93021 -0.00087 0.00000 -0.00082 -0.00080 1.92941 A11 1.91616 0.00132 0.00000 -0.00002 0.00001 1.91617 A12 1.98051 -0.00055 0.00000 0.00182 0.00173 1.98224 A13 1.92541 -0.00075 0.00000 -0.01161 -0.01158 1.91383 A14 1.90103 0.00034 0.00000 0.00581 0.00581 1.90685 A15 1.98139 0.00026 0.00000 0.00234 0.00232 1.98371 A16 1.85139 0.00012 0.00000 0.00449 0.00450 1.85589 A17 1.92204 0.00068 0.00000 0.00515 0.00515 1.92720 A18 1.87725 -0.00066 0.00000 -0.00578 -0.00578 1.87148 A19 1.88196 0.00041 0.00000 0.00221 0.00209 1.88405 A20 2.02320 0.00088 0.00000 0.00577 0.00582 2.02902 A21 1.90852 -0.00065 0.00000 -0.00853 -0.00862 1.89990 A22 2.35144 -0.00023 0.00000 0.00278 0.00283 2.35426 A23 2.03383 -0.00210 0.00000 -0.01271 -0.01274 2.02109 A24 1.89976 0.00106 0.00000 0.00632 0.00628 1.90604 A25 2.34954 0.00103 0.00000 0.00655 0.00652 2.35606 A26 2.08962 -0.00014 0.00000 -0.00061 -0.00076 2.08887 A27 2.09584 0.00027 0.00000 -0.00144 -0.00137 2.09447 A28 1.64498 -0.00151 0.00000 -0.01242 -0.01242 1.63257 A29 2.03551 -0.00055 0.00000 0.00467 0.00472 2.04023 A30 1.71231 0.00253 0.00000 -0.00910 -0.00911 1.70320 A31 1.68599 0.00018 0.00000 0.01465 0.01463 1.70062 A32 2.08505 -0.00020 0.00000 -0.00271 -0.00280 2.08225 A33 2.10806 -0.00018 0.00000 -0.00841 -0.00841 2.09965 A34 1.62550 -0.00116 0.00000 -0.00465 -0.00469 1.62081 A35 2.02424 0.00012 0.00000 0.00049 0.00014 2.02438 A36 1.73875 0.00194 0.00000 0.01698 0.01701 1.75576 A37 1.68985 -0.00006 0.00000 0.01553 0.01552 1.70536 A38 1.76640 0.00057 0.00000 -0.00143 -0.00142 1.76499 A39 2.09694 -0.00040 0.00000 0.00298 0.00292 2.09986 A40 1.86117 -0.00001 0.00000 0.00962 0.00960 1.87077 A41 1.55176 0.00027 0.00000 -0.01642 -0.01645 1.53531 A42 1.87548 -0.00036 0.00000 -0.00326 -0.00328 1.87219 A43 2.20287 0.00016 0.00000 -0.00113 -0.00131 2.20156 A44 1.71249 0.00109 0.00000 0.01133 0.01142 1.72390 A45 1.87295 -0.00081 0.00000 -0.00910 -0.00914 1.86381 A46 2.10383 0.00003 0.00000 0.00021 -0.00014 2.10369 A47 1.87621 -0.00015 0.00000 0.00411 0.00404 1.88025 A48 1.56703 -0.00015 0.00000 0.01633 0.01641 1.58344 A49 2.20045 0.00045 0.00000 -0.00651 -0.00672 2.19373 D1 0.01208 0.00000 0.00000 -0.02058 -0.02061 -0.00853 D2 2.98374 0.00022 0.00000 -0.01676 -0.01679 2.96695 D3 -2.95148 -0.00049 0.00000 -0.02154 -0.02157 -2.97305 D4 0.02018 -0.00027 0.00000 -0.01772 -0.01774 0.00243 D5 2.70174 -0.00068 0.00000 0.01122 0.01123 2.71297 D6 -0.04281 0.00005 0.00000 0.04178 0.04170 -0.00111 D7 -1.78553 0.00086 0.00000 0.02772 0.02772 -1.75781 D8 -0.61814 -0.00021 0.00000 0.01155 0.01155 -0.60658 D9 2.92050 0.00052 0.00000 0.04210 0.04203 2.96252 D10 1.17778 0.00133 0.00000 0.02805 0.02804 1.20582 D11 0.58699 0.00111 0.00000 0.00185 0.00184 0.58883 D12 -2.93856 -0.00026 0.00000 0.01064 0.01060 -2.92796 D13 -1.19059 -0.00091 0.00000 0.02004 0.02000 -1.17059 D14 -2.72477 0.00130 0.00000 0.00513 0.00513 -2.71964 D15 0.03287 -0.00007 0.00000 0.01392 0.01390 0.04676 D16 1.78084 -0.00072 0.00000 0.02332 0.02329 1.80413 D17 2.03340 -0.00042 0.00000 -0.03618 -0.03618 1.99722 D18 0.00802 -0.00034 0.00000 -0.03843 -0.03842 -0.03039 D19 -2.08297 0.00009 0.00000 -0.03667 -0.03666 -2.11964 D20 -0.00584 0.00046 0.00000 -0.02581 -0.02583 -0.03167 D21 -2.03122 0.00055 0.00000 -0.02805 -0.02806 -2.05928 D22 2.16097 0.00098 0.00000 -0.02629 -0.02631 2.13466 D23 -2.16797 -0.00019 0.00000 -0.02649 -0.02651 -2.19447 D24 2.08984 -0.00011 0.00000 -0.02874 -0.02874 2.06110 D25 -0.00116 0.00032 0.00000 -0.02698 -0.02699 -0.02815 D26 1.52586 -0.00028 0.00000 0.02953 0.02952 1.55539 D27 -1.24469 0.00087 0.00000 0.02230 0.02229 -1.22240 D28 -3.01816 -0.00056 0.00000 0.00928 0.00930 -3.00886 D29 -2.74063 -0.00030 0.00000 0.02251 0.02250 -2.71813 D30 0.77200 0.00085 0.00000 0.01527 0.01526 0.78726 D31 -1.00148 -0.00059 0.00000 0.00225 0.00228 -0.99920 D32 -0.57088 -0.00083 0.00000 0.02274 0.02273 -0.54815 D33 2.94175 0.00032 0.00000 0.01551 0.01549 2.95724 D34 1.16828 -0.00111 0.00000 0.00249 0.00251 1.17078 D35 0.58180 0.00037 0.00000 0.01356 0.01351 0.59531 D36 -2.93833 -0.00039 0.00000 -0.01751 -0.01755 -2.95587 D37 -1.14917 0.00062 0.00000 0.00957 0.00960 -1.13957 D38 2.75043 0.00010 0.00000 0.00399 0.00395 2.75439 D39 -0.76969 -0.00065 0.00000 -0.02708 -0.02711 -0.79680 D40 1.01947 0.00036 0.00000 0.00000 0.00004 1.01951 D41 -1.52267 0.00023 0.00000 0.00880 0.00877 -1.51390 D42 1.24039 -0.00052 0.00000 -0.02227 -0.02229 1.21810 D43 3.02955 0.00049 0.00000 0.00481 0.00486 3.03441 D44 3.11087 -0.00007 0.00000 0.02680 0.02684 3.13770 D45 -0.02428 0.00000 0.00000 0.02368 0.02366 -0.00061 D46 -3.10297 -0.00008 0.00000 -0.02929 -0.02917 -3.13213 D47 0.02824 0.00002 0.00000 -0.01598 -0.01606 0.01218 D48 -1.94811 0.00015 0.00000 -0.02157 -0.02150 -1.96961 D49 2.67152 -0.00042 0.00000 -0.00202 -0.00190 2.66962 D50 0.01074 -0.00002 0.00000 -0.02248 -0.02245 -0.01171 D51 1.20164 0.00022 0.00000 -0.02552 -0.02551 1.17613 D52 -0.46191 -0.00034 0.00000 -0.00597 -0.00592 -0.46783 D53 -3.12269 0.00006 0.00000 -0.02643 -0.02646 3.13403 D54 1.92024 0.00003 0.00000 0.00835 0.00833 1.92856 D55 -0.02162 -0.00002 0.00000 0.00198 0.00209 -0.01954 D56 -2.71232 0.00052 0.00000 0.03443 0.03456 -2.67777 D57 -1.23441 0.00012 0.00000 0.02490 0.02484 -1.20956 D58 3.10692 0.00008 0.00000 0.01853 0.01860 3.12552 D59 0.41622 0.00061 0.00000 0.05099 0.05108 0.46729 D60 2.92336 0.00073 0.00000 0.00435 0.00434 2.92771 D61 -1.25583 0.00043 0.00000 0.00367 0.00370 -1.25213 D62 0.97541 0.00063 0.00000 -0.00455 -0.00453 0.97088 D63 0.81408 0.00075 0.00000 0.00914 0.00908 0.82315 D64 2.91807 0.00046 0.00000 0.00847 0.00844 2.92650 D65 -1.13388 0.00065 0.00000 0.00025 0.00021 -1.13367 D66 -1.24850 0.00076 0.00000 0.00294 0.00290 -1.24560 D67 0.85549 0.00046 0.00000 0.00226 0.00226 0.85775 D68 3.08673 0.00066 0.00000 -0.00596 -0.00597 3.08076 D69 -3.02080 -0.00019 0.00000 -0.00336 -0.00330 -3.02409 D70 -1.08157 -0.00068 0.00000 -0.00764 -0.00756 -1.08913 D71 1.15320 -0.00029 0.00000 -0.00716 -0.00711 1.14609 D72 -0.91605 -0.00034 0.00000 -0.00443 -0.00446 -0.92051 D73 1.02317 -0.00083 0.00000 -0.00871 -0.00873 1.01445 D74 -3.02524 -0.00044 0.00000 -0.00823 -0.00828 -3.03352 D75 1.14150 0.00021 0.00000 0.00386 0.00396 1.14546 D76 3.08073 -0.00028 0.00000 -0.00042 -0.00031 3.08042 D77 -0.96768 0.00011 0.00000 0.00006 0.00014 -0.96754 D78 0.00652 -0.00001 0.00000 0.01188 0.01194 0.01846 D79 -1.82044 -0.00085 0.00000 0.00119 0.00124 -1.81919 D80 2.66519 -0.00075 0.00000 -0.02072 -0.02056 2.64464 D81 1.88895 0.00048 0.00000 0.01302 0.01306 1.90201 D82 0.06200 -0.00036 0.00000 0.00233 0.00236 0.06436 D83 -1.73556 -0.00026 0.00000 -0.01958 -0.01944 -1.75500 D84 -2.61641 0.00063 0.00000 -0.01197 -0.01195 -2.62836 D85 1.83982 -0.00021 0.00000 -0.02266 -0.02265 1.81717 D86 0.04227 -0.00011 0.00000 -0.04456 -0.04445 -0.00219 Item Value Threshold Converged? Maximum Force 0.003268 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.066817 0.001800 NO RMS Displacement 0.014497 0.001200 NO Predicted change in Energy=-2.442864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.102979 2.253304 -0.717535 2 1 0 -5.278936 3.222384 -1.206517 3 6 0 -4.356410 2.182285 0.460832 4 1 0 -3.932734 3.095889 0.902828 5 6 0 -4.389411 -0.309864 0.416994 6 1 0 -3.331493 -0.609355 0.173430 7 1 0 -4.799466 -1.120284 1.085699 8 6 0 -5.188404 -0.229871 -0.878062 9 1 0 -5.984588 -1.023235 -0.880674 10 1 0 -4.510349 -0.458798 -1.747447 11 8 0 -7.572837 -0.947306 1.321688 12 6 0 -6.692645 -0.281239 2.207564 13 6 0 -7.895891 -0.059642 0.284629 14 8 0 -6.315724 -0.920703 3.176466 15 8 0 -8.662342 -0.488646 -0.562029 16 6 0 -4.332757 0.977243 1.161840 17 1 0 -3.926899 0.943240 2.185397 18 6 0 -5.789117 1.110103 -1.127998 19 1 0 -6.520594 1.165778 -1.951398 20 6 0 -6.450695 1.092747 1.700567 21 1 0 -6.190839 1.897961 2.392017 22 6 0 -7.180657 1.229130 0.501921 23 1 0 -7.586633 2.163224 0.105299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099628 0.000000 3 C 1.396767 2.170925 0.000000 4 H 2.169101 2.505514 1.099789 0.000000 5 C 2.892433 3.987960 2.492753 3.470410 0.000000 6 H 3.482355 4.514312 2.987692 3.823918 1.126148 7 H 3.837300 4.933854 3.390239 4.308223 1.127870 8 C 2.489825 3.469027 2.881553 3.976048 1.523797 9 H 3.396993 4.316179 3.837442 4.935400 2.176564 10 H 2.960984 3.799268 3.446086 4.471398 2.172928 11 O 4.527972 5.388888 4.569553 5.456484 3.370312 12 C 4.184155 5.092141 3.818117 4.552411 2.917506 13 C 3.762235 4.454623 4.193472 5.103544 3.517888 14 O 5.168009 6.119693 4.565317 5.194332 3.420305 15 O 4.495725 5.063057 5.169252 6.112601 4.387299 16 C 2.398671 3.397797 1.394309 2.171582 1.488170 17 H 3.395062 4.304368 2.166526 2.505776 2.216176 18 C 1.395053 2.174438 2.393032 3.393193 2.522397 19 H 2.171350 2.515192 3.396444 4.309171 3.511231 20 C 3.001741 3.789395 2.666471 3.314980 2.804241 21 H 3.313461 3.941461 2.678703 2.958337 3.467038 22 C 2.617776 3.241661 2.981034 3.767562 3.188537 23 H 2.617959 2.857997 3.249786 3.854464 4.054078 6 7 8 9 10 6 H 0.000000 7 H 1.802285 0.000000 8 C 2.167431 2.190996 0.000000 9 H 2.884674 2.297946 1.123985 0.000000 10 H 2.258791 2.923674 1.126054 1.800907 0.000000 11 O 4.407006 2.788762 3.322519 2.716376 4.363148 12 C 3.942424 2.355144 3.433142 3.254092 4.520625 13 C 4.598726 3.369647 2.951494 2.437113 3.968697 14 O 4.245091 2.590401 4.264657 4.071922 5.264756 15 O 5.382696 4.246856 3.497869 2.749125 4.318004 16 C 2.120561 2.150171 2.520010 3.301866 3.249262 17 H 2.610186 2.495765 3.514593 4.183528 4.215850 18 C 3.269582 3.294616 1.489583 2.156504 2.116699 19 H 4.223311 4.172807 2.207854 2.495101 2.592668 20 C 3.867650 2.828803 3.161016 3.370080 4.249828 21 H 4.402797 3.571021 4.028146 4.391632 5.051092 22 C 4.278317 3.395675 2.828800 2.900913 3.878054 23 H 5.079178 4.417116 3.527805 3.700299 4.446481 11 12 13 14 15 11 O 0.000000 12 C 1.415329 0.000000 13 C 1.402784 2.279163 0.000000 14 O 2.240813 1.220555 3.406036 0.000000 15 O 2.223911 3.404903 1.219968 4.435046 0.000000 16 C 3.771943 2.871652 3.813207 3.404861 4.885269 17 H 4.196787 3.024764 4.513490 3.187944 5.658893 18 C 3.662725 3.725342 2.793263 4.788518 3.336427 19 H 4.035521 4.406861 2.897052 5.539889 3.042130 20 C 2.358933 1.484393 2.328406 2.500095 3.537164 21 H 3.339321 2.243824 3.343725 2.928451 4.531071 22 C 2.358536 2.329933 1.489868 3.538797 2.505620 23 H 3.339938 3.345764 2.251429 4.534081 2.938519 16 17 18 19 20 16 C 0.000000 17 H 1.101611 0.000000 18 C 2.716982 3.804509 0.000000 19 H 3.809780 4.887725 1.102790 0.000000 20 C 2.188430 2.574288 2.904956 3.653364 0.000000 21 H 2.411126 2.465686 3.629409 4.417022 1.092702 22 C 2.934190 3.674611 2.146436 2.541352 1.410035 23 H 3.620848 4.382787 2.420981 2.522170 2.231851 21 22 23 21 H 0.000000 22 C 2.235965 0.000000 23 H 2.692153 1.093004 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 -2.277755 0.805609 -0.617814 2 1 0 -2.858454 1.424926 -1.316682 3 6 0 -2.351746 -0.587801 -0.680211 4 1 0 -2.998584 -1.074328 -1.424810 5 6 0 -0.987789 -0.825320 1.392715 6 1 0 -1.709165 -1.198064 2.173028 7 1 0 0.013409 -1.277064 1.648882 8 6 0 -0.923629 0.695230 1.468662 9 1 0 0.103112 1.014400 1.796194 10 1 0 -1.636032 1.057798 2.261772 11 8 0 2.085097 -0.029692 0.259866 12 6 0 1.399267 -1.157177 -0.251573 13 6 0 1.451231 1.121303 -0.231284 14 8 0 1.831954 -2.248958 0.080923 15 8 0 1.937786 2.184685 0.116286 16 6 0 -1.448335 -1.336421 0.073122 17 1 0 -1.346012 -2.418638 -0.105435 18 6 0 -1.297557 1.373576 0.196310 19 1 0 -1.092068 2.455941 0.147244 20 6 0 0.278570 -0.690273 -1.105658 21 1 0 -0.092163 -1.317031 -1.920354 22 6 0 0.296885 0.719463 -1.083174 23 1 0 -0.057583 1.374641 -1.883020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242944 0.8810533 0.6741604 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6978224219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001957 0.001973 0.006732 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500292434979E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9989 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 0.000590989 0.000434062 0.001633395 2 1 0.000286697 -0.000169247 -0.000219082 3 6 -0.000066132 0.000652491 0.000494031 4 1 -0.000018420 -0.000040917 0.000061107 5 6 0.000890355 -0.001644459 0.000518315 6 1 0.000109730 0.000060885 0.000308318 7 1 0.001170253 0.000788457 -0.002609635 8 6 -0.000021447 -0.001484969 0.001473056 9 1 -0.000361346 0.000273314 -0.000182448 10 1 0.000167230 -0.000076210 0.000205982 11 8 0.004031662 -0.001847914 0.006591585 12 6 -0.002446977 -0.001803980 -0.000265255 13 6 0.000172953 0.001741822 -0.001955074 14 8 -0.001064458 -0.000258038 -0.000887845 15 8 -0.001807813 0.000423099 -0.002551019 16 6 -0.002538816 0.001432637 -0.001775664 17 1 0.000473721 -0.001352273 -0.000241195 18 6 -0.000043990 0.000121145 -0.000764331 19 1 -0.000042901 -0.000354780 0.000190440 20 6 0.002284270 0.003444507 0.000185975 21 1 -0.000367819 0.000121181 -0.000164327 22 6 -0.001046440 -0.000299519 -0.000009679 23 1 -0.000351300 -0.000161292 -0.000036649 ------------------------------------------------------------------- Cartesian Forces: Max 0.006591585 RMS 0.001453774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004928900 RMS 0.000761667 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10100 0.00052 0.00241 0.00711 0.00811 Eigenvalues --- 0.01065 0.01228 0.01562 0.01813 0.02169 Eigenvalues --- 0.02871 0.02965 0.03135 0.03312 0.03660 Eigenvalues --- 0.03880 0.04059 0.04200 0.04564 0.05132 Eigenvalues --- 0.05720 0.05930 0.06276 0.06489 0.07066 Eigenvalues --- 0.07658 0.08266 0.08829 0.09331 0.10135 Eigenvalues --- 0.10724 0.10943 0.11303 0.14380 0.14924 Eigenvalues --- 0.16320 0.17707 0.20210 0.23718 0.26047 Eigenvalues --- 0.30866 0.32183 0.33319 0.35218 0.37013 Eigenvalues --- 0.37338 0.39240 0.40108 0.40499 0.40607 Eigenvalues --- 0.41914 0.42723 0.43081 0.45530 0.47579 Eigenvalues --- 0.48797 0.49259 0.61017 0.67667 0.77264 Eigenvalues --- 0.99213 1.00231 1.10549 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 -0.61550 -0.45746 -0.20852 0.16165 0.15024 D59 D52 D49 D8 D56 1 0.14754 -0.14652 -0.14087 -0.13905 0.13464 RFO step: Lambda0=1.472078057D-06 Lambda=-3.20071845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01328304 RMS(Int)= 0.00007260 Iteration 2 RMS(Cart)= 0.00008175 RMS(Int)= 0.00002244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07799 -0.00010 0.00000 -0.00002 -0.00002 2.07798 R2 2.63951 -0.00112 0.00000 -0.00317 -0.00318 2.63632 R3 2.63627 0.00076 0.00000 0.00057 0.00056 2.63683 R4 2.07830 -0.00002 0.00000 -0.00011 -0.00011 2.07819 R5 2.63486 -0.00050 0.00000 -0.00040 -0.00040 2.63446 R6 2.12811 0.00002 0.00000 -0.00021 -0.00021 2.12790 R7 2.13137 -0.00254 0.00000 -0.00366 -0.00366 2.12771 R8 2.87956 -0.00106 0.00000 -0.00158 -0.00157 2.87799 R9 2.81223 0.00118 0.00000 0.00229 0.00229 2.81452 R10 2.12402 0.00006 0.00000 -0.00008 -0.00008 2.12394 R11 2.12793 -0.00004 0.00000 0.00041 0.00041 2.12834 R12 2.81490 0.00083 0.00000 0.00021 0.00022 2.81512 R13 2.67458 -0.00325 0.00000 -0.01351 -0.01350 2.66109 R14 2.65088 0.00493 0.00000 0.01502 0.01502 2.66590 R15 2.30652 -0.00090 0.00000 0.00045 0.00045 2.30697 R16 2.80510 0.00207 0.00000 0.00310 0.00310 2.80820 R17 2.30540 0.00276 0.00000 0.00108 0.00108 2.30648 R18 2.81544 0.00020 0.00000 -0.00136 -0.00136 2.81408 R19 2.08174 -0.00001 0.00000 0.00047 0.00047 2.08222 R20 4.13553 0.00045 0.00000 -0.01287 -0.01286 4.12267 R21 2.08397 -0.00013 0.00000 -0.00055 -0.00055 2.08343 R22 4.05618 0.00033 0.00000 0.01280 0.01279 4.06896 R23 2.06491 -0.00010 0.00000 -0.00053 -0.00053 2.06438 R24 2.66458 0.00081 0.00000 0.00060 0.00059 2.66517 R25 2.06548 0.00001 0.00000 -0.00039 -0.00039 2.06509 A1 2.10074 0.00004 0.00000 0.00107 0.00106 2.10180 A2 2.10906 -0.00010 0.00000 -0.00171 -0.00171 2.10735 A3 2.05945 0.00010 0.00000 0.00127 0.00126 2.06071 A4 2.09754 0.00024 0.00000 0.00312 0.00312 2.10066 A5 2.06822 -0.00030 0.00000 -0.00296 -0.00296 2.06526 A6 2.10523 0.00010 0.00000 0.00026 0.00026 2.10549 A7 1.85322 -0.00031 0.00000 0.00246 0.00246 1.85568 A8 1.89940 0.00058 0.00000 0.00320 0.00321 1.90261 A9 1.87811 -0.00001 0.00000 -0.00168 -0.00167 1.87644 A10 1.92941 -0.00082 0.00000 -0.00574 -0.00573 1.92368 A11 1.91617 0.00107 0.00000 0.00349 0.00348 1.91965 A12 1.98224 -0.00049 0.00000 -0.00134 -0.00135 1.98089 A13 1.91383 0.00028 0.00000 0.00736 0.00735 1.92118 A14 1.90685 -0.00019 0.00000 -0.00311 -0.00309 1.90376 A15 1.98371 0.00002 0.00000 -0.00122 -0.00123 1.98249 A16 1.85589 0.00006 0.00000 -0.00032 -0.00032 1.85557 A17 1.92720 -0.00006 0.00000 -0.00340 -0.00339 1.92381 A18 1.87148 -0.00012 0.00000 0.00051 0.00050 1.87197 A19 1.88405 -0.00014 0.00000 -0.00167 -0.00169 1.88236 A20 2.02902 -0.00173 0.00000 -0.00573 -0.00573 2.02329 A21 1.89990 0.00105 0.00000 0.00613 0.00612 1.90602 A22 2.35426 0.00069 0.00000 -0.00039 -0.00039 2.35387 A23 2.02109 0.00214 0.00000 0.00696 0.00697 2.02806 A24 1.90604 -0.00077 0.00000 -0.00338 -0.00341 1.90263 A25 2.35606 -0.00137 0.00000 -0.00357 -0.00356 2.35250 A26 2.08887 0.00052 0.00000 0.00465 0.00466 2.09353 A27 2.09447 0.00006 0.00000 0.00396 0.00395 2.09842 A28 1.63257 -0.00064 0.00000 -0.00162 -0.00164 1.63093 A29 2.04023 -0.00079 0.00000 -0.00749 -0.00749 2.03274 A30 1.70320 0.00142 0.00000 0.00376 0.00373 1.70693 A31 1.70062 -0.00018 0.00000 -0.00491 -0.00487 1.69574 A32 2.08225 -0.00009 0.00000 0.00223 0.00224 2.08450 A33 2.09965 0.00027 0.00000 0.00197 0.00195 2.10161 A34 1.62081 -0.00072 0.00000 0.00301 0.00301 1.62382 A35 2.02438 -0.00023 0.00000 -0.00020 -0.00024 2.02413 A36 1.75576 0.00114 0.00000 -0.00673 -0.00678 1.74898 A37 1.70536 -0.00025 0.00000 -0.00600 -0.00597 1.69939 A38 1.76499 0.00054 0.00000 -0.00778 -0.00773 1.75725 A39 2.09986 -0.00016 0.00000 0.00196 0.00197 2.10183 A40 1.87077 -0.00040 0.00000 -0.00345 -0.00346 1.86731 A41 1.53531 0.00026 0.00000 0.00773 0.00776 1.54306 A42 1.87219 -0.00031 0.00000 0.00238 0.00228 1.87447 A43 2.20156 0.00033 0.00000 -0.00007 -0.00007 2.20148 A44 1.72390 0.00012 0.00000 0.00224 0.00228 1.72618 A45 1.86381 0.00027 0.00000 0.00260 0.00260 1.86641 A46 2.10369 -0.00032 0.00000 -0.00104 -0.00105 2.10264 A47 1.88025 -0.00032 0.00000 -0.00319 -0.00329 1.87696 A48 1.58344 0.00003 0.00000 -0.00530 -0.00525 1.57818 A49 2.19373 0.00012 0.00000 0.00189 0.00189 2.19562 D1 -0.00853 0.00013 0.00000 0.00000 0.00000 -0.00853 D2 2.96695 0.00038 0.00000 0.00287 0.00285 2.96980 D3 -2.97305 -0.00010 0.00000 -0.00376 -0.00374 -2.97678 D4 0.00243 0.00015 0.00000 -0.00088 -0.00089 0.00155 D5 2.71297 -0.00042 0.00000 -0.00227 -0.00225 2.71072 D6 -0.00111 -0.00022 0.00000 -0.01279 -0.01278 -0.01389 D7 -1.75781 0.00046 0.00000 -0.00790 -0.00793 -1.76574 D8 -0.60658 -0.00018 0.00000 0.00179 0.00179 -0.60479 D9 2.96252 0.00002 0.00000 -0.00872 -0.00874 2.95378 D10 1.20582 0.00071 0.00000 -0.00383 -0.00389 1.20193 D11 0.58883 0.00043 0.00000 -0.00225 -0.00224 0.58659 D12 -2.92796 -0.00036 0.00000 -0.00045 -0.00041 -2.92837 D13 -1.17059 -0.00094 0.00000 -0.00647 -0.00642 -1.17701 D14 -2.71964 0.00069 0.00000 0.00092 0.00090 -2.71874 D15 0.04676 -0.00009 0.00000 0.00271 0.00273 0.04949 D16 1.80413 -0.00067 0.00000 -0.00330 -0.00328 1.80085 D17 1.99722 0.00010 0.00000 -0.00374 -0.00374 1.99348 D18 -0.03039 -0.00002 0.00000 -0.00574 -0.00573 -0.03613 D19 -2.11964 0.00025 0.00000 -0.00340 -0.00340 -2.12304 D20 -0.03167 0.00060 0.00000 -0.00534 -0.00534 -0.03701 D21 -2.05928 0.00047 0.00000 -0.00734 -0.00733 -2.06662 D22 2.13466 0.00075 0.00000 -0.00501 -0.00500 2.12966 D23 -2.19447 0.00018 0.00000 -0.00449 -0.00448 -2.19896 D24 2.06110 0.00006 0.00000 -0.00649 -0.00648 2.05462 D25 -0.02815 0.00033 0.00000 -0.00416 -0.00415 -0.03229 D26 1.55539 -0.00029 0.00000 0.00641 0.00641 1.56180 D27 -1.22240 0.00031 0.00000 0.00235 0.00236 -1.22004 D28 -3.00886 -0.00007 0.00000 0.00778 0.00777 -3.00109 D29 -2.71813 -0.00011 0.00000 0.01021 0.01022 -2.70791 D30 0.78726 0.00049 0.00000 0.00616 0.00617 0.79343 D31 -0.99920 0.00011 0.00000 0.01158 0.01157 -0.98762 D32 -0.54815 -0.00071 0.00000 0.00438 0.00438 -0.54377 D33 2.95724 -0.00011 0.00000 0.00033 0.00033 2.95757 D34 1.17078 -0.00050 0.00000 0.00576 0.00573 1.17652 D35 0.59531 -0.00020 0.00000 0.00045 0.00045 0.59576 D36 -2.95587 -0.00027 0.00000 0.01100 0.01102 -2.94485 D37 -1.13957 0.00000 0.00000 0.00030 0.00035 -1.13922 D38 2.75439 0.00014 0.00000 0.00662 0.00661 2.76100 D39 -0.79680 0.00007 0.00000 0.01718 0.01718 -0.77961 D40 1.01951 0.00034 0.00000 0.00648 0.00651 1.02602 D41 -1.51390 0.00012 0.00000 0.00476 0.00475 -1.50916 D42 1.21810 0.00004 0.00000 0.01531 0.01532 1.23342 D43 3.03441 0.00031 0.00000 0.00461 0.00464 3.03905 D44 3.13770 -0.00001 0.00000 -0.00058 -0.00056 3.13714 D45 -0.00061 -0.00018 0.00000 -0.00228 -0.00227 -0.00288 D46 -3.13213 0.00012 0.00000 -0.00099 -0.00100 -3.13313 D47 0.01218 -0.00009 0.00000 -0.00437 -0.00439 0.00779 D48 -1.96961 0.00064 0.00000 0.01013 0.01017 -1.95944 D49 2.66962 0.00005 0.00000 0.00518 0.00518 2.67480 D50 -0.01171 0.00039 0.00000 0.00836 0.00835 -0.00335 D51 1.17613 0.00044 0.00000 0.00798 0.00802 1.18415 D52 -0.46783 -0.00016 0.00000 0.00304 0.00303 -0.46480 D53 3.13403 0.00018 0.00000 0.00621 0.00620 3.14023 D54 1.92856 0.00012 0.00000 0.00776 0.00769 1.93625 D55 -0.01954 0.00034 0.00000 0.00961 0.00963 -0.00991 D56 -2.67777 0.00015 0.00000 0.00264 0.00265 -2.67512 D57 -1.20956 -0.00016 0.00000 0.00343 0.00337 -1.20619 D58 3.12552 0.00006 0.00000 0.00528 0.00531 3.13083 D59 0.46729 -0.00012 0.00000 -0.00169 -0.00167 0.46562 D60 2.92771 0.00066 0.00000 0.01536 0.01537 2.94308 D61 -1.25213 0.00060 0.00000 0.01838 0.01838 -1.23375 D62 0.97088 0.00099 0.00000 0.02158 0.02162 0.99250 D63 0.82315 0.00004 0.00000 0.01036 0.01037 0.83352 D64 2.92650 -0.00002 0.00000 0.01338 0.01337 2.93988 D65 -1.13367 0.00036 0.00000 0.01658 0.01661 -1.11705 D66 -1.24560 0.00058 0.00000 0.01835 0.01836 -1.22724 D67 0.85775 0.00052 0.00000 0.02138 0.02137 0.87912 D68 3.08076 0.00090 0.00000 0.02457 0.02461 3.10537 D69 -3.02409 -0.00020 0.00000 0.01716 0.01717 -3.00693 D70 -1.08913 0.00005 0.00000 0.01998 0.01996 -1.06917 D71 1.14609 0.00011 0.00000 0.01897 0.01898 1.16507 D72 -0.92051 -0.00028 0.00000 0.01908 0.01907 -0.90145 D73 1.01445 -0.00003 0.00000 0.02189 0.02186 1.03631 D74 -3.03352 0.00003 0.00000 0.02089 0.02088 -3.01264 D75 1.14546 -0.00030 0.00000 0.01544 0.01545 1.16092 D76 3.08042 -0.00005 0.00000 0.01825 0.01825 3.09867 D77 -0.96754 0.00001 0.00000 0.01724 0.01727 -0.95028 D78 0.01846 -0.00042 0.00000 -0.01061 -0.01061 0.00785 D79 -1.81919 -0.00055 0.00000 -0.01293 -0.01293 -1.83212 D80 2.64464 -0.00038 0.00000 -0.00421 -0.00419 2.64045 D81 1.90201 -0.00012 0.00000 -0.01987 -0.01986 1.88216 D82 0.06436 -0.00024 0.00000 -0.02219 -0.02217 0.04219 D83 -1.75500 -0.00008 0.00000 -0.01346 -0.01343 -1.76843 D84 -2.62836 0.00012 0.00000 -0.00780 -0.00782 -2.63619 D85 1.81717 0.00000 0.00000 -0.01012 -0.01014 1.80703 D86 -0.00219 0.00017 0.00000 -0.00140 -0.00140 -0.00358 Item Value Threshold Converged? Maximum Force 0.004929 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.048559 0.001800 NO RMS Displacement 0.013285 0.001200 NO Predicted change in Energy=-1.611707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.097412 2.258213 -0.713256 2 1 0 -5.267860 3.228605 -1.201567 3 6 0 -4.355584 2.181239 0.465736 4 1 0 -3.927510 3.089949 0.913408 5 6 0 -4.400955 -0.314771 0.412277 6 1 0 -3.343144 -0.620956 0.177224 7 1 0 -4.825163 -1.122820 1.071698 8 6 0 -5.191849 -0.225795 -0.886183 9 1 0 -5.993478 -1.013388 -0.904390 10 1 0 -4.506505 -0.451828 -1.750879 11 8 0 -7.552969 -0.952677 1.342592 12 6 0 -6.686310 -0.269880 2.217623 13 6 0 -7.883343 -0.074821 0.288844 14 8 0 -6.309158 -0.898674 3.193692 15 8 0 -8.642299 -0.513763 -0.560291 16 6 0 -4.339490 0.972135 1.159505 17 1 0 -3.938259 0.926066 2.184683 18 6 0 -5.784894 1.118473 -1.132027 19 1 0 -6.519566 1.179536 -1.951805 20 6 0 -6.449367 1.102374 1.698901 21 1 0 -6.193214 1.915470 2.382019 22 6 0 -7.184218 1.222757 0.501160 23 1 0 -7.599854 2.148899 0.096546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099619 0.000000 3 C 1.395083 2.170051 0.000000 4 H 2.169445 2.507764 1.099732 0.000000 5 C 2.893462 3.988926 2.496995 3.473817 0.000000 6 H 3.487122 4.519371 2.993422 3.828090 1.126039 7 H 3.832957 4.929362 3.391828 4.310250 1.125935 8 C 2.491810 3.469600 2.884586 3.978849 1.522967 9 H 3.397475 4.313855 3.842602 4.940647 2.181240 10 H 2.961444 3.798288 3.445171 4.469658 2.170062 11 O 4.534984 5.401628 4.562190 5.447107 3.347776 12 C 4.184005 5.093354 3.809117 4.538767 2.912754 13 C 3.769437 4.469306 4.191203 5.104357 3.492826 14 O 5.167059 6.118581 4.554565 5.175041 3.423222 15 O 4.502606 5.079703 5.166400 6.114553 4.355971 16 C 2.394926 3.395318 1.394097 2.171503 1.489381 17 H 3.393567 4.305370 2.168962 2.509710 2.212507 18 C 1.395352 2.173664 2.392748 3.394171 2.520784 19 H 2.172572 2.515614 3.395694 4.310207 3.508611 20 C 2.997039 3.785436 2.658679 3.305634 2.803515 21 H 3.301360 3.927173 2.668269 2.944424 3.473622 22 C 2.627115 3.255017 2.986824 3.776573 3.180951 23 H 2.632478 2.879072 3.265369 3.878008 4.049977 6 7 8 9 10 6 H 0.000000 7 H 1.802312 0.000000 8 C 2.169031 2.184585 0.000000 9 H 2.889318 2.298229 1.123942 0.000000 10 H 2.258227 2.918683 1.126270 1.800828 0.000000 11 O 4.380725 2.746500 3.327264 2.735804 4.370510 12 C 3.932333 2.346171 3.445137 3.283258 4.531408 13 C 4.574290 3.326203 2.940684 2.424109 3.963034 14 O 4.239510 2.599104 4.283285 4.111823 5.281857 15 O 5.351304 4.195815 3.477749 2.717403 4.304198 16 C 2.120265 2.152307 2.519205 3.307210 3.244364 17 H 2.603332 2.494648 3.511195 4.186619 4.208342 18 C 3.271375 3.286469 1.489697 2.154103 2.117334 19 H 4.226605 4.160939 2.207564 2.486516 2.598872 20 C 3.864452 2.825405 3.166709 3.385470 4.253379 21 H 4.406527 3.580462 4.033472 4.406653 5.052715 22 C 4.272946 3.375261 2.827112 2.897202 3.878925 23 H 5.079191 4.399316 3.521849 3.685428 4.443598 11 12 13 14 15 11 O 0.000000 12 C 1.408186 0.000000 13 C 1.410731 2.278403 0.000000 14 O 2.230819 1.220794 3.405133 0.000000 15 O 2.236124 3.406197 1.220539 4.436676 0.000000 16 C 3.750316 2.858282 3.796453 3.393734 4.866184 17 H 4.159919 2.997191 4.489951 3.157362 5.633470 18 C 3.679605 3.736338 2.801127 4.801622 3.340035 19 H 4.057992 4.417322 2.907542 5.553320 3.051157 20 C 2.359688 1.486033 2.330308 2.501650 3.539039 21 H 3.340001 2.246313 3.346516 2.931153 4.533914 22 C 2.361461 2.328545 1.489147 3.537786 2.503633 23 H 3.342844 3.344252 2.249950 4.532760 2.933921 16 17 18 19 20 16 C 0.000000 17 H 1.101862 0.000000 18 C 2.713250 3.801006 0.000000 19 H 3.804733 4.882410 1.102501 0.000000 20 C 2.181626 2.563734 2.907909 3.652196 0.000000 21 H 2.412615 2.470361 3.626354 4.407962 1.092423 22 C 2.930649 3.668586 2.153203 2.541784 1.410348 23 H 3.625552 4.388954 2.421827 2.510463 2.233020 21 22 23 21 H 0.000000 22 C 2.235972 0.000000 23 H 2.693792 1.092797 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 -2.293821 0.763979 -0.627290 2 1 0 -2.889181 1.362019 -1.332312 3 6 0 -2.341754 -0.629711 -0.667136 4 1 0 -2.981958 -1.143135 -1.399219 5 6 0 -0.962227 -0.804933 1.406794 6 1 0 -1.669493 -1.184304 2.196614 7 1 0 0.051264 -1.223757 1.662042 8 6 0 -0.931071 0.716843 1.458329 9 1 0 0.086748 1.071314 1.777139 10 1 0 -1.651674 1.073288 2.247102 11 8 0 2.083698 -0.021380 0.259628 12 6 0 1.408882 -1.147427 -0.249912 13 6 0 1.437174 1.130753 -0.235104 14 8 0 1.854124 -2.233514 0.085517 15 8 0 1.908789 2.202766 0.108527 16 6 0 -1.421338 -1.345455 0.097096 17 1 0 -1.293883 -2.428737 -0.058966 18 6 0 -1.323748 1.364898 0.175743 19 1 0 -1.132469 2.448290 0.103757 20 6 0 0.279934 -0.695693 -1.104141 21 1 0 -0.088880 -1.329171 -1.914123 22 6 0 0.291627 0.714542 -1.090703 23 1 0 -0.065325 1.364438 -1.893465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241437 0.8824448 0.6751554 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8159680329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005326 -0.000865 -0.005573 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501868390409E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9989 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 -0.000720660 0.000308778 -0.000504711 2 1 0.000178857 -0.000063434 -0.000132924 3 6 0.001034399 0.000077032 0.001228562 4 1 -0.000108645 0.000014241 0.000044964 5 6 0.000796996 -0.000214669 0.000053384 6 1 0.000007414 -0.000038995 0.000144263 7 1 0.001258839 0.000066344 -0.001462145 8 6 0.000369560 -0.000569433 0.000176669 9 1 0.000067590 -0.000035149 0.000224044 10 1 -0.000045594 -0.000064040 0.000018143 11 8 -0.000991070 0.000265978 -0.002342094 12 6 -0.000108068 -0.000317679 0.002121896 13 6 -0.000314903 -0.000492314 0.000343362 14 8 0.000063233 0.000025413 0.000720407 15 8 0.000238257 0.000037605 0.000501087 16 6 -0.002607286 -0.000236646 -0.000266741 17 1 0.000734956 -0.000819256 -0.000313376 18 6 -0.000299386 0.000246693 -0.000166560 19 1 0.000181588 -0.000179680 -0.000132801 20 6 0.000987586 0.002179481 -0.000174059 21 1 -0.000431287 0.000162405 0.000029547 22 6 -0.000040292 -0.000291853 -0.000078009 23 1 -0.000252085 -0.000060820 -0.000032908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607286 RMS 0.000718111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001700896 RMS 0.000448422 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10107 -0.00512 0.00507 0.00797 0.00931 Eigenvalues --- 0.01068 0.01225 0.01567 0.01811 0.02162 Eigenvalues --- 0.02875 0.02979 0.03133 0.03309 0.03658 Eigenvalues --- 0.03885 0.04070 0.04186 0.04596 0.05123 Eigenvalues --- 0.05708 0.05939 0.06319 0.06522 0.07056 Eigenvalues --- 0.07651 0.08275 0.08862 0.09321 0.10173 Eigenvalues --- 0.10803 0.11018 0.11319 0.14414 0.14921 Eigenvalues --- 0.16319 0.17723 0.20230 0.24468 0.26582 Eigenvalues --- 0.30924 0.32304 0.33408 0.35295 0.37024 Eigenvalues --- 0.37342 0.39266 0.40108 0.40503 0.40623 Eigenvalues --- 0.41933 0.42783 0.43085 0.45532 0.47579 Eigenvalues --- 0.48808 0.49309 0.61023 0.67681 0.77157 Eigenvalues --- 0.99137 1.00498 1.10416 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 0.61591 0.45926 0.20949 -0.15977 -0.15116 D59 D52 D49 D8 D56 1 -0.14801 0.14657 0.13992 0.13813 -0.13491 RFO step: Lambda0=4.641678727D-08 Lambda=-5.20712969D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09986874 RMS(Int)= 0.00331061 Iteration 2 RMS(Cart)= 0.00439538 RMS(Int)= 0.00126686 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00126686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07798 -0.00002 0.00000 0.00073 0.00073 2.07871 R2 2.63632 0.00049 0.00000 0.00489 0.00513 2.64145 R3 2.63683 -0.00010 0.00000 -0.00349 -0.00322 2.63362 R4 2.07819 -0.00001 0.00000 -0.00021 -0.00021 2.07798 R5 2.63446 -0.00026 0.00000 0.00116 0.00113 2.63559 R6 2.12790 -0.00001 0.00000 0.00013 0.00013 2.12803 R7 2.12771 -0.00138 0.00000 0.00548 0.00548 2.13319 R8 2.87799 -0.00022 0.00000 -0.00039 -0.00009 2.87790 R9 2.81452 0.00058 0.00000 0.00794 0.00818 2.82270 R10 2.12394 -0.00003 0.00000 -0.00075 -0.00075 2.12320 R11 2.12834 -0.00003 0.00000 0.00145 0.00145 2.12980 R12 2.81512 0.00080 0.00000 -0.00477 -0.00475 2.81037 R13 2.66109 0.00138 0.00000 0.04799 0.04809 2.70918 R14 2.66590 -0.00117 0.00000 -0.04226 -0.04219 2.62371 R15 2.30697 0.00058 0.00000 0.00010 0.00010 2.30707 R16 2.80820 0.00117 0.00000 -0.01123 -0.01125 2.79695 R17 2.30648 -0.00051 0.00000 -0.00106 -0.00106 2.30542 R18 2.81408 0.00013 0.00000 -0.00511 -0.00516 2.80892 R19 2.08222 0.00001 0.00000 0.00182 0.00182 2.08403 R20 4.12267 0.00081 0.00000 -0.04106 -0.04131 4.08137 R21 2.08343 -0.00003 0.00000 -0.00148 -0.00148 2.08194 R22 4.06896 0.00055 0.00000 0.04318 0.04311 4.11208 R23 2.06438 0.00004 0.00000 0.00142 0.00142 2.06580 R24 2.66517 0.00084 0.00000 0.00058 -0.00012 2.66505 R25 2.06509 0.00006 0.00000 0.00120 0.00120 2.06629 A1 2.10180 0.00011 0.00000 -0.00242 -0.00250 2.09930 A2 2.10735 0.00008 0.00000 -0.00374 -0.00363 2.10372 A3 2.06071 -0.00017 0.00000 0.00899 0.00865 2.06936 A4 2.10066 0.00002 0.00000 0.00046 0.00058 2.10124 A5 2.06526 -0.00001 0.00000 -0.00155 -0.00222 2.06303 A6 2.10549 0.00001 0.00000 -0.00021 0.00014 2.10564 A7 1.85568 -0.00038 0.00000 0.00666 0.00658 1.86226 A8 1.90261 0.00040 0.00000 -0.00601 -0.00502 1.89759 A9 1.87644 0.00003 0.00000 -0.00903 -0.00896 1.86749 A10 1.92368 -0.00046 0.00000 0.00013 -0.00057 1.92311 A11 1.91965 0.00071 0.00000 -0.00216 -0.00196 1.91770 A12 1.98089 -0.00029 0.00000 0.00996 0.00953 1.99043 A13 1.92118 -0.00036 0.00000 -0.00024 -0.00062 1.92057 A14 1.90376 0.00014 0.00000 -0.00299 -0.00201 1.90175 A15 1.98249 0.00014 0.00000 -0.00289 -0.00388 1.97861 A16 1.85557 0.00004 0.00000 -0.00209 -0.00224 1.85332 A17 1.92381 0.00034 0.00000 0.00862 0.00891 1.93272 A18 1.87197 -0.00030 0.00000 -0.00055 -0.00025 1.87173 A19 1.88236 0.00034 0.00000 0.00646 0.00633 1.88869 A20 2.02329 0.00061 0.00000 0.02257 0.02267 2.04596 A21 1.90602 -0.00060 0.00000 -0.01859 -0.01878 1.88723 A22 2.35387 -0.00001 0.00000 -0.00399 -0.00391 2.34997 A23 2.02806 -0.00045 0.00000 -0.01186 -0.01176 2.01630 A24 1.90263 0.00044 0.00000 0.00521 0.00497 1.90760 A25 2.35250 0.00001 0.00000 0.00664 0.00671 2.35921 A26 2.09353 0.00002 0.00000 -0.00619 -0.00570 2.08783 A27 2.09842 0.00003 0.00000 0.01634 0.01587 2.11428 A28 1.63093 -0.00090 0.00000 -0.02300 -0.02388 1.60705 A29 2.03274 -0.00033 0.00000 -0.00264 -0.00267 2.03008 A30 1.70693 0.00170 0.00000 0.02879 0.02698 1.73391 A31 1.69574 0.00001 0.00000 -0.02571 -0.02335 1.67240 A32 2.08450 -0.00015 0.00000 -0.00726 -0.00667 2.07783 A33 2.10161 0.00007 0.00000 0.00079 0.00056 2.10217 A34 1.62382 -0.00083 0.00000 0.02386 0.02240 1.64621 A35 2.02413 -0.00004 0.00000 0.01601 0.01560 2.03973 A36 1.74898 0.00125 0.00000 -0.03738 -0.03871 1.71028 A37 1.69939 -0.00008 0.00000 -0.01156 -0.00931 1.69009 A38 1.75725 0.00052 0.00000 -0.06889 -0.06648 1.69078 A39 2.10183 -0.00031 0.00000 0.01418 0.01478 2.11661 A40 1.86731 -0.00019 0.00000 0.00500 0.00520 1.87251 A41 1.54306 0.00028 0.00000 0.07384 0.07678 1.61984 A42 1.87447 -0.00037 0.00000 0.00221 -0.00368 1.87079 A43 2.20148 0.00029 0.00000 -0.02793 -0.02841 2.17308 A44 1.72618 0.00037 0.00000 0.06104 0.06334 1.78952 A45 1.86641 0.00000 0.00000 0.00216 0.00213 1.86854 A46 2.10264 -0.00031 0.00000 -0.02429 -0.02405 2.07858 A47 1.87696 0.00004 0.00000 0.00868 0.00259 1.87955 A48 1.57818 -0.00027 0.00000 -0.04938 -0.04668 1.53151 A49 2.19562 0.00024 0.00000 0.01514 0.01538 2.21100 D1 -0.00853 0.00008 0.00000 0.00772 0.00772 -0.00081 D2 2.96980 0.00020 0.00000 -0.00123 -0.00224 2.96756 D3 -2.97678 -0.00008 0.00000 -0.01015 -0.00906 -2.98584 D4 0.00155 0.00004 0.00000 -0.01910 -0.01902 -0.01747 D5 2.71072 -0.00047 0.00000 -0.01481 -0.01418 2.69654 D6 -0.01389 -0.00012 0.00000 -0.04449 -0.04443 -0.05832 D7 -1.76574 0.00047 0.00000 -0.04555 -0.04725 -1.81300 D8 -0.60479 -0.00030 0.00000 0.00326 0.00277 -0.60202 D9 2.95378 0.00005 0.00000 -0.02642 -0.02748 2.92630 D10 1.20193 0.00063 0.00000 -0.02748 -0.03031 1.17162 D11 0.58659 0.00059 0.00000 -0.00380 -0.00354 0.58305 D12 -2.92837 -0.00034 0.00000 0.01865 0.01979 -2.90858 D13 -1.17701 -0.00086 0.00000 -0.02256 -0.01982 -1.19682 D14 -2.71874 0.00072 0.00000 -0.01271 -0.01348 -2.73222 D15 0.04949 -0.00021 0.00000 0.00974 0.00985 0.05934 D16 1.80085 -0.00073 0.00000 -0.03147 -0.02976 1.77110 D17 1.99348 -0.00009 0.00000 -0.04587 -0.04577 1.94772 D18 -0.03613 -0.00001 0.00000 -0.04149 -0.04156 -0.07768 D19 -2.12304 0.00018 0.00000 -0.03683 -0.03737 -2.16041 D20 -0.03701 0.00040 0.00000 -0.05048 -0.05047 -0.08747 D21 -2.06662 0.00048 0.00000 -0.04610 -0.04626 -2.11287 D22 2.12966 0.00067 0.00000 -0.04145 -0.04207 2.08759 D23 -2.19896 0.00004 0.00000 -0.05507 -0.05450 -2.25346 D24 2.05462 0.00012 0.00000 -0.05069 -0.05030 2.00433 D25 -0.03229 0.00031 0.00000 -0.04604 -0.04611 -0.07840 D26 1.56180 -0.00036 0.00000 0.02843 0.02895 1.59075 D27 -1.22004 0.00046 0.00000 0.00280 0.00280 -1.21724 D28 -3.00109 -0.00039 0.00000 0.01737 0.01572 -2.98538 D29 -2.70791 -0.00043 0.00000 0.03021 0.03080 -2.67711 D30 0.79343 0.00039 0.00000 0.00458 0.00465 0.79809 D31 -0.98762 -0.00046 0.00000 0.01915 0.01757 -0.97005 D32 -0.54377 -0.00070 0.00000 0.03602 0.03556 -0.50821 D33 2.95757 0.00012 0.00000 0.01038 0.00941 2.96698 D34 1.17652 -0.00073 0.00000 0.02495 0.02233 1.19884 D35 0.59576 0.00016 0.00000 0.02889 0.02912 0.62488 D36 -2.94485 -0.00015 0.00000 0.05405 0.05504 -2.88981 D37 -1.13922 0.00043 0.00000 0.02521 0.02753 -1.11169 D38 2.76100 0.00005 0.00000 0.03312 0.03235 2.79335 D39 -0.77961 -0.00026 0.00000 0.05828 0.05827 -0.72134 D40 1.02602 0.00032 0.00000 0.02944 0.03076 1.05678 D41 -1.50916 0.00011 0.00000 0.03480 0.03419 -1.47497 D42 1.23342 -0.00020 0.00000 0.05996 0.06011 1.29353 D43 3.03905 0.00038 0.00000 0.03113 0.03260 3.07165 D44 3.13714 -0.00012 0.00000 -0.01176 -0.01032 3.12682 D45 -0.00288 -0.00019 0.00000 -0.00653 -0.00541 -0.00829 D46 -3.13313 0.00020 0.00000 0.00099 -0.00078 -3.13391 D47 0.00779 0.00007 0.00000 -0.00994 -0.01100 -0.00321 D48 -1.95944 0.00051 0.00000 0.04512 0.04890 -1.91053 D49 2.67480 -0.00006 0.00000 -0.00399 -0.00432 2.67048 D50 -0.00335 0.00025 0.00000 0.02120 0.02039 0.01704 D51 1.18415 0.00043 0.00000 0.05172 0.05501 1.23915 D52 -0.46480 -0.00015 0.00000 0.00260 0.00178 -0.46302 D53 3.14023 0.00017 0.00000 0.02780 0.02649 -3.11646 D54 1.93625 0.00028 0.00000 0.05703 0.05331 1.98956 D55 -0.00991 0.00009 0.00000 0.02325 0.02389 0.01398 D56 -2.67512 0.00013 0.00000 0.03054 0.03001 -2.64511 D57 -1.20619 0.00012 0.00000 0.04320 0.04022 -1.16597 D58 3.13083 -0.00007 0.00000 0.00942 0.01080 -3.14155 D59 0.46562 -0.00004 0.00000 0.01671 0.01692 0.48255 D60 2.94308 0.00062 0.00000 0.12820 0.12848 3.07155 D61 -1.23375 0.00041 0.00000 0.15217 0.15083 -1.08293 D62 0.99250 0.00074 0.00000 0.15041 0.15005 1.14255 D63 0.83352 0.00052 0.00000 0.13464 0.13524 0.96876 D64 2.93988 0.00030 0.00000 0.15861 0.15760 3.09747 D65 -1.11705 0.00064 0.00000 0.15685 0.15681 -0.96024 D66 -1.22724 0.00049 0.00000 0.13688 0.13776 -1.08948 D67 0.87912 0.00028 0.00000 0.16085 0.16011 1.03923 D68 3.10537 0.00061 0.00000 0.15909 0.15933 -3.01848 D69 -3.00693 -0.00040 0.00000 0.13035 0.12974 -2.87719 D70 -1.06917 -0.00024 0.00000 0.15956 0.15944 -0.90973 D71 1.16507 -0.00007 0.00000 0.15804 0.15832 1.32339 D72 -0.90145 -0.00054 0.00000 0.12233 0.12137 -0.78008 D73 1.03631 -0.00038 0.00000 0.15153 0.15107 1.18738 D74 -3.01264 -0.00021 0.00000 0.15001 0.14995 -2.86269 D75 1.16092 -0.00030 0.00000 0.12680 0.12643 1.28735 D76 3.09867 -0.00014 0.00000 0.15601 0.15613 -3.02838 D77 -0.95028 0.00002 0.00000 0.15449 0.15501 -0.79526 D78 0.00785 -0.00021 0.00000 -0.02630 -0.02635 -0.01851 D79 -1.83212 -0.00064 0.00000 -0.09927 -0.09997 -1.93209 D80 2.64045 -0.00044 0.00000 -0.04826 -0.04741 2.59304 D81 1.88216 0.00014 0.00000 -0.10099 -0.10037 1.78178 D82 0.04219 -0.00029 0.00000 -0.17396 -0.17399 -0.13180 D83 -1.76843 -0.00009 0.00000 -0.12294 -0.12142 -1.88985 D84 -2.63619 0.00034 0.00000 -0.01452 -0.01590 -2.65209 D85 1.80703 -0.00009 0.00000 -0.08749 -0.08952 1.71751 D86 -0.00358 0.00011 0.00000 -0.03648 -0.03695 -0.04054 Item Value Threshold Converged? Maximum Force 0.001701 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.398346 0.001800 NO RMS Displacement 0.099764 0.001200 NO Predicted change in Energy=-1.976127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.060112 2.282277 -0.677872 2 1 0 -5.190038 3.275074 -1.133374 3 6 0 -4.337871 2.141097 0.510518 4 1 0 -3.893336 3.020191 0.999132 5 6 0 -4.476015 -0.347758 0.360918 6 1 0 -3.423725 -0.693169 0.157219 7 1 0 -4.969679 -1.156241 0.974855 8 6 0 -5.201304 -0.180023 -0.967656 9 1 0 -6.003208 -0.960334 -1.069741 10 1 0 -4.473649 -0.365459 -1.808102 11 8 0 -7.477090 -0.954944 1.449861 12 6 0 -6.643575 -0.167830 2.310686 13 6 0 -7.814176 -0.182071 0.346813 14 8 0 -6.262080 -0.688075 3.347160 15 8 0 -8.534522 -0.724558 -0.474862 16 6 0 -4.375759 0.908715 1.162413 17 1 0 -4.013529 0.800168 2.198379 18 6 0 -5.764185 1.182383 -1.164466 19 1 0 -6.500055 1.304746 -1.975208 20 6 0 -6.456751 1.159542 1.683130 21 1 0 -6.254365 2.048789 2.285880 22 6 0 -7.190504 1.160707 0.478763 23 1 0 -7.676873 2.021117 0.011069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100004 0.000000 3 C 1.397796 2.171283 0.000000 4 H 2.172148 2.508780 1.099618 0.000000 5 C 2.887445 3.983422 2.497171 3.477055 0.000000 6 H 3.496916 4.531274 2.998925 3.836456 1.126107 7 H 3.816162 4.912203 3.389282 4.312968 1.128834 8 C 2.483310 3.459087 2.884114 3.977487 1.522922 9 H 3.399635 4.313233 3.858684 4.957456 2.180449 10 H 2.938003 3.771200 3.417200 4.436209 2.169094 11 O 4.566030 5.458641 4.508052 5.371047 3.249757 12 C 4.176345 5.082116 3.726663 4.409928 2.921007 13 C 3.835083 4.585728 4.184329 5.104213 3.342301 14 O 5.144765 6.077089 4.444473 4.987527 3.496210 15 O 4.599326 5.255119 5.176373 6.142997 4.160768 16 C 2.396176 3.396077 1.394693 2.172032 1.493710 17 H 3.400706 4.313920 2.179946 2.526093 2.215375 18 C 1.393650 2.170247 2.399808 3.399819 2.515454 19 H 2.170733 2.511379 3.399023 4.310967 3.504995 20 C 2.964029 3.743359 2.613068 3.240520 2.818424 21 H 3.203839 3.785216 2.614074 2.858986 3.551259 22 C 2.671010 3.327371 3.016569 3.820966 3.107701 23 H 2.718507 3.011064 3.378280 4.036034 3.997431 6 7 8 9 10 6 H 0.000000 7 H 1.809127 0.000000 8 C 2.165283 2.186321 0.000000 9 H 2.868893 2.299333 1.123547 0.000000 10 H 2.252160 2.935342 1.127039 1.799613 0.000000 11 O 4.262536 2.559933 3.409412 2.919032 4.470176 12 C 3.909071 2.358670 3.581595 3.530640 4.659619 13 C 4.424165 3.071581 2.924882 2.427328 3.979499 14 O 4.269896 2.741771 4.472248 4.432849 5.466196 15 O 5.149831 3.872484 3.413167 2.610942 4.289193 16 C 2.117266 2.156841 2.530626 3.335333 3.233738 17 H 2.596971 2.497753 3.520705 4.211745 4.197891 18 C 3.277545 3.267582 1.487184 2.158086 2.115553 19 H 4.242961 4.135381 2.215051 2.489440 2.631317 20 C 3.867841 2.841810 3.224477 3.503980 4.295000 21 H 4.479068 3.693429 4.081916 4.514210 5.075454 22 C 4.210567 3.247525 2.801179 2.882074 3.865260 23 H 5.047572 4.284085 3.454180 3.585854 4.389279 11 12 13 14 15 11 O 0.000000 12 C 1.433637 0.000000 13 C 1.388408 2.286331 0.000000 14 O 2.268746 1.220849 3.415717 0.000000 15 O 2.208121 3.412463 1.219976 4.446704 0.000000 16 C 3.629615 2.760520 3.698342 3.298647 4.758525 17 H 3.954358 2.804777 4.340278 2.930964 5.469039 18 C 3.786411 3.830545 2.889318 4.909305 3.433182 19 H 4.218043 4.534089 3.054393 5.688195 3.241630 20 C 2.359355 1.480082 2.329865 2.494109 3.538912 21 H 3.349088 2.250666 3.342114 2.935439 4.529047 22 C 2.345451 2.328107 1.486415 3.536618 2.503999 23 H 3.311642 3.338777 2.232848 4.524474 2.917263 16 17 18 19 20 16 C 0.000000 17 H 1.102823 0.000000 18 C 2.723414 3.810461 0.000000 19 H 3.809743 4.884285 1.101717 0.000000 20 C 2.159766 2.522690 2.930695 3.661475 0.000000 21 H 2.468017 2.566721 3.591075 4.332532 1.093173 22 C 2.907519 3.630460 2.176018 2.553319 1.410282 23 H 3.668840 4.437920 2.396608 2.417310 2.242052 21 22 23 21 H 0.000000 22 C 2.220522 0.000000 23 H 2.683106 1.093434 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 -2.365854 0.489816 -0.713907 2 1 0 -3.028578 0.907660 -1.486055 3 6 0 -2.250153 -0.894454 -0.558203 4 1 0 -2.820583 -1.576640 -1.205036 5 6 0 -0.854785 -0.600568 1.491783 6 1 0 -1.494209 -0.967656 2.342959 7 1 0 0.215303 -0.832160 1.766636 8 6 0 -1.047033 0.903428 1.349213 9 1 0 -0.104181 1.441300 1.639182 10 1 0 -1.838382 1.242073 2.076746 11 8 0 2.075721 0.074868 0.260183 12 6 0 1.453915 -1.124651 -0.219218 13 6 0 1.382648 1.160226 -0.258781 14 8 0 1.946720 -2.186337 0.127822 15 8 0 1.808823 2.257725 0.060927 16 6 0 -1.248656 -1.381901 0.281183 17 1 0 -0.968756 -2.448597 0.275359 18 6 0 -1.491678 1.315090 -0.008927 19 1 0 -1.414852 2.386316 -0.254597 20 6 0 0.307194 -0.739785 -1.072186 21 1 0 -0.047259 -1.392034 -1.874658 22 6 0 0.269151 0.669411 -1.112392 23 1 0 -0.077110 1.290026 -1.943378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226678 0.8861219 0.6753596 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9886584216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998682 0.042374 0.000189 -0.028950 Ang= 5.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486455532086E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9990 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 0.000882189 0.001634533 0.000380646 2 1 -0.000112404 0.000035375 0.000534948 3 6 -0.000221548 -0.000349302 -0.000831580 4 1 0.000009149 0.000051218 -0.000205029 5 6 0.001908408 0.000191002 0.002594863 6 1 -0.000255108 -0.000723516 0.000475181 7 1 0.002128597 0.001447511 -0.002539070 8 6 0.001360356 -0.001555372 0.000011146 9 1 -0.000334056 0.000270559 0.000100637 10 1 -0.000178896 -0.000071289 0.000082327 11 8 0.014506155 -0.004507677 0.026469164 12 6 -0.007693526 -0.008129948 -0.002723810 13 6 -0.001042472 0.005719996 -0.005635069 14 8 -0.003964152 -0.001121559 -0.006519556 15 8 -0.004049407 -0.000463389 -0.006502953 16 6 -0.004486092 -0.000950477 -0.001895253 17 1 0.002003942 -0.000054070 -0.001453079 18 6 -0.001164672 -0.000490491 0.003038249 19 1 0.000940776 -0.000804628 -0.000765586 20 6 -0.002175729 0.004549150 -0.002858970 21 1 0.001705051 -0.001040424 0.000864101 22 6 -0.000956932 0.005204977 -0.003739812 23 1 0.001190370 0.001157819 0.001118506 ------------------------------------------------------------------- Cartesian Forces: Max 0.026469164 RMS 0.004519932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017155401 RMS 0.002329767 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 28 29 32 33 41 42 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09731 -0.00991 0.00195 0.00617 0.00955 Eigenvalues --- 0.01069 0.01170 0.01484 0.01823 0.02128 Eigenvalues --- 0.02865 0.02952 0.03141 0.03320 0.03660 Eigenvalues --- 0.03905 0.04121 0.04128 0.04613 0.04973 Eigenvalues --- 0.05704 0.05973 0.06315 0.06474 0.07048 Eigenvalues --- 0.07688 0.08231 0.08892 0.09302 0.10175 Eigenvalues --- 0.10850 0.11009 0.11301 0.14271 0.14908 Eigenvalues --- 0.16276 0.17765 0.20411 0.24347 0.28172 Eigenvalues --- 0.30927 0.32298 0.33557 0.35304 0.36732 Eigenvalues --- 0.37453 0.39243 0.40108 0.40504 0.40622 Eigenvalues --- 0.41917 0.42764 0.43094 0.45547 0.47567 Eigenvalues --- 0.48778 0.49222 0.61117 0.67586 0.73573 Eigenvalues --- 0.96015 1.00572 1.05774 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D84 1 -0.61798 -0.47345 -0.21234 0.15333 0.15243 D49 D59 D52 D8 D56 1 -0.14186 0.14154 -0.13597 -0.13595 0.12768 RFO step: Lambda0=2.407622579D-05 Lambda=-1.09258267D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05898073 RMS(Int)= 0.00211510 Iteration 2 RMS(Cart)= 0.00242855 RMS(Int)= 0.00073097 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00073096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07871 -0.00018 0.00000 -0.00063 -0.00063 2.07808 R2 2.64145 -0.00218 0.00000 -0.01528 -0.01548 2.62597 R3 2.63362 0.00049 0.00000 0.00580 0.00537 2.63899 R4 2.07798 -0.00005 0.00000 0.00005 0.00005 2.07803 R5 2.63559 -0.00032 0.00000 0.00048 0.00072 2.63631 R6 2.12803 -0.00010 0.00000 -0.00060 -0.00060 2.12743 R7 2.13319 -0.00335 0.00000 -0.01110 -0.01110 2.12208 R8 2.87790 -0.00068 0.00000 0.00526 0.00599 2.88389 R9 2.82270 -0.00143 0.00000 -0.01325 -0.01294 2.80977 R10 2.12320 0.00004 0.00000 0.00091 0.00091 2.12411 R11 2.12980 -0.00017 0.00000 -0.00172 -0.00172 2.12807 R12 2.81037 0.00122 0.00000 0.01205 0.01230 2.82267 R13 2.70918 -0.01528 0.00000 -0.10215 -0.10227 2.60691 R14 2.62371 0.01716 0.00000 0.09785 0.09729 2.72100 R15 2.30707 -0.00630 0.00000 -0.00274 -0.00274 2.30433 R16 2.79695 0.00622 0.00000 0.01466 0.01500 2.81195 R17 2.30542 0.00698 0.00000 0.00306 0.00306 2.30848 R18 2.80892 0.00293 0.00000 0.02325 0.02317 2.83209 R19 2.08403 -0.00070 0.00000 0.00004 0.00004 2.08407 R20 4.08137 0.00200 0.00000 0.04249 0.04242 4.12379 R21 2.08194 -0.00015 0.00000 0.00265 0.00265 2.08459 R22 4.11208 0.00007 0.00000 -0.06931 -0.06957 4.04250 R23 2.06580 -0.00005 0.00000 -0.00410 -0.00410 2.06170 R24 2.66505 -0.00021 0.00000 0.01239 0.01232 2.67737 R25 2.06629 -0.00010 0.00000 -0.00028 -0.00028 2.06601 A1 2.09930 0.00013 0.00000 -0.00877 -0.00863 2.09067 A2 2.10372 0.00066 0.00000 0.00483 0.00488 2.10859 A3 2.06936 -0.00078 0.00000 -0.00056 -0.00127 2.06809 A4 2.10124 -0.00031 0.00000 0.00045 0.00020 2.10144 A5 2.06303 0.00031 0.00000 -0.00897 -0.00898 2.05405 A6 2.10564 0.00006 0.00000 0.00381 0.00365 2.10929 A7 1.86226 -0.00065 0.00000 -0.00004 -0.00036 1.86190 A8 1.89759 0.00047 0.00000 0.01661 0.01729 1.91488 A9 1.86749 0.00045 0.00000 0.00294 0.00321 1.87070 A10 1.92311 -0.00033 0.00000 -0.00043 -0.00005 1.92306 A11 1.91770 0.00073 0.00000 -0.00660 -0.00563 1.91207 A12 1.99043 -0.00068 0.00000 -0.01131 -0.01338 1.97705 A13 1.92057 0.00018 0.00000 -0.00288 -0.00194 1.91863 A14 1.90175 0.00011 0.00000 0.00784 0.00812 1.90987 A15 1.97861 -0.00024 0.00000 0.00040 -0.00173 1.97688 A16 1.85332 0.00002 0.00000 -0.00412 -0.00443 1.84890 A17 1.93272 0.00003 0.00000 -0.00660 -0.00635 1.92637 A18 1.87173 -0.00009 0.00000 0.00559 0.00659 1.87831 A19 1.88869 -0.00209 0.00000 -0.01384 -0.01545 1.87324 A20 2.04596 -0.00759 0.00000 -0.04539 -0.04552 2.00044 A21 1.88723 0.00493 0.00000 0.03856 0.03797 1.92521 A22 2.34997 0.00267 0.00000 0.00714 0.00696 2.35693 A23 2.01630 0.00427 0.00000 0.01678 0.01702 2.03332 A24 1.90760 -0.00117 0.00000 -0.00576 -0.00687 1.90074 A25 2.35921 -0.00310 0.00000 -0.01062 -0.01033 2.34888 A26 2.08783 0.00079 0.00000 0.01790 0.01754 2.10537 A27 2.11428 -0.00029 0.00000 0.00268 0.00303 2.11732 A28 1.60705 -0.00118 0.00000 -0.05527 -0.05467 1.55238 A29 2.03008 -0.00096 0.00000 -0.02756 -0.02776 2.00231 A30 1.73391 0.00223 0.00000 0.03947 0.03921 1.77312 A31 1.67240 0.00038 0.00000 0.03925 0.03969 1.71209 A32 2.07783 0.00006 0.00000 0.02647 0.02591 2.10373 A33 2.10217 0.00003 0.00000 -0.02872 -0.02934 2.07284 A34 1.64621 -0.00088 0.00000 0.01052 0.01098 1.65719 A35 2.03973 -0.00038 0.00000 -0.01356 -0.01295 2.02678 A36 1.71028 0.00198 0.00000 -0.01114 -0.01230 1.69798 A37 1.69009 -0.00029 0.00000 0.04217 0.04272 1.73281 A38 1.69078 0.00115 0.00000 -0.04076 -0.03889 1.65189 A39 2.11661 -0.00089 0.00000 0.01517 0.01389 2.13049 A40 1.87251 0.00015 0.00000 0.00204 0.00154 1.87406 A41 1.61984 -0.00071 0.00000 -0.01438 -0.01390 1.60594 A42 1.87079 -0.00066 0.00000 0.01923 0.01706 1.88784 A43 2.17308 0.00087 0.00000 0.00119 0.00228 2.17536 A44 1.78952 0.00115 0.00000 0.04687 0.04569 1.83521 A45 1.86854 -0.00181 0.00000 -0.02059 -0.02053 1.84801 A46 2.07858 0.00132 0.00000 0.00545 0.00378 2.08236 A47 1.87955 -0.00022 0.00000 -0.03470 -0.03476 1.84479 A48 1.53151 -0.00021 0.00000 0.04002 0.04017 1.57167 A49 2.21100 0.00030 0.00000 -0.01062 -0.01012 2.20088 D1 -0.00081 0.00002 0.00000 0.01442 0.01454 0.01373 D2 2.96756 0.00036 0.00000 -0.01574 -0.01547 2.95209 D3 -2.98584 -0.00017 0.00000 0.04636 0.04658 -2.93926 D4 -0.01747 0.00017 0.00000 0.01621 0.01657 -0.00090 D5 2.69654 -0.00052 0.00000 0.06558 0.06635 2.76289 D6 -0.05832 0.00040 0.00000 0.11450 0.11425 0.05593 D7 -1.81300 0.00128 0.00000 0.06386 0.06374 -1.74925 D8 -0.60202 -0.00038 0.00000 0.03229 0.03271 -0.56931 D9 2.92630 0.00054 0.00000 0.08120 0.08061 3.00691 D10 1.17162 0.00142 0.00000 0.03057 0.03011 1.20173 D11 0.58305 0.00095 0.00000 0.00959 0.00953 0.59258 D12 -2.90858 -0.00075 0.00000 -0.01893 -0.01925 -2.92783 D13 -1.19682 -0.00107 0.00000 -0.00650 -0.00594 -1.20276 D14 -2.73222 0.00125 0.00000 -0.02099 -0.02098 -2.75320 D15 0.05934 -0.00045 0.00000 -0.04951 -0.04977 0.00957 D16 1.77110 -0.00077 0.00000 -0.03709 -0.03646 1.73464 D17 1.94772 -0.00009 0.00000 0.11394 0.11421 2.06193 D18 -0.07768 -0.00028 0.00000 0.11601 0.11598 0.03829 D19 -2.16041 -0.00009 0.00000 0.10330 0.10311 -2.05729 D20 -0.08747 0.00060 0.00000 0.10458 0.10449 0.01702 D21 -2.11287 0.00041 0.00000 0.10665 0.10625 -2.00662 D22 2.08759 0.00060 0.00000 0.09394 0.09339 2.18098 D23 -2.25346 0.00039 0.00000 0.12210 0.12173 -2.13173 D24 2.00433 0.00020 0.00000 0.12417 0.12349 2.12782 D25 -0.07840 0.00039 0.00000 0.11146 0.11063 0.03223 D26 1.59075 -0.00040 0.00000 -0.05998 -0.06041 1.53035 D27 -1.21724 0.00111 0.00000 -0.03819 -0.03874 -1.25598 D28 -2.98538 -0.00027 0.00000 -0.09707 -0.09689 -3.08227 D29 -2.67711 -0.00054 0.00000 -0.06179 -0.06196 -2.73907 D30 0.79809 0.00097 0.00000 -0.04000 -0.04030 0.75779 D31 -0.97005 -0.00041 0.00000 -0.09888 -0.09844 -1.06849 D32 -0.50821 -0.00090 0.00000 -0.07593 -0.07605 -0.58427 D33 2.96698 0.00061 0.00000 -0.05415 -0.05439 2.91259 D34 1.19884 -0.00077 0.00000 -0.11302 -0.11254 1.08631 D35 0.62488 0.00025 0.00000 -0.09820 -0.09873 0.52615 D36 -2.88981 -0.00055 0.00000 -0.14913 -0.14931 -3.03912 D37 -1.11169 0.00010 0.00000 -0.11018 -0.11031 -1.22200 D38 2.79335 0.00034 0.00000 -0.10686 -0.10747 2.68588 D39 -0.72134 -0.00047 0.00000 -0.15780 -0.15805 -0.87939 D40 1.05678 0.00019 0.00000 -0.11885 -0.11905 0.93773 D41 -1.47497 0.00033 0.00000 -0.11206 -0.11236 -1.58732 D42 1.29353 -0.00048 0.00000 -0.16299 -0.16294 1.13059 D43 3.07165 0.00018 0.00000 -0.12404 -0.12394 2.94771 D44 3.12682 0.00035 0.00000 0.12176 0.12047 -3.03589 D45 -0.00829 -0.00017 0.00000 0.08198 0.08227 0.07398 D46 -3.13391 0.00012 0.00000 -0.10720 -0.10857 3.04070 D47 -0.00321 0.00002 0.00000 -0.07707 -0.07719 -0.08040 D48 -1.91053 0.00055 0.00000 -0.06071 -0.06074 -1.97128 D49 2.67048 0.00085 0.00000 -0.02108 -0.02203 2.64846 D50 0.01704 0.00031 0.00000 -0.05490 -0.05655 -0.03951 D51 1.23915 -0.00005 0.00000 -0.11017 -0.10966 1.12949 D52 -0.46302 0.00025 0.00000 -0.07055 -0.07095 -0.53396 D53 -3.11646 -0.00029 0.00000 -0.10436 -0.10547 3.06125 D54 1.98956 -0.00029 0.00000 0.01610 0.01428 2.00385 D55 0.01398 0.00014 0.00000 0.04222 0.04169 0.05567 D56 -2.64511 0.00048 0.00000 0.09155 0.09022 -2.55489 D57 -1.16597 -0.00034 0.00000 0.05493 0.05397 -1.11199 D58 -3.14155 0.00009 0.00000 0.08104 0.08138 -3.06017 D59 0.48255 0.00043 0.00000 0.13037 0.12991 0.61246 D60 3.07155 0.00073 0.00000 0.06060 0.06067 3.13222 D61 -1.08293 -0.00014 0.00000 0.06811 0.06829 -1.01463 D62 1.14255 0.00031 0.00000 0.06901 0.06983 1.21238 D63 0.96876 -0.00013 0.00000 0.04854 0.05003 1.01880 D64 3.09747 -0.00100 0.00000 0.05605 0.05766 -3.12806 D65 -0.96024 -0.00056 0.00000 0.05695 0.05919 -0.90105 D66 -1.08948 0.00031 0.00000 0.05960 0.05900 -1.03048 D67 1.03923 -0.00056 0.00000 0.06710 0.06662 1.10585 D68 -3.01848 -0.00011 0.00000 0.06801 0.06816 -2.95032 D69 -2.87719 0.00034 0.00000 0.05205 0.05306 -2.82413 D70 -0.90973 -0.00125 0.00000 0.03667 0.03607 -0.87366 D71 1.32339 -0.00106 0.00000 0.03339 0.03270 1.35609 D72 -0.78008 0.00056 0.00000 0.07944 0.07969 -0.70039 D73 1.18738 -0.00103 0.00000 0.06406 0.06270 1.25008 D74 -2.86269 -0.00084 0.00000 0.06078 0.05933 -2.80336 D75 1.28735 0.00053 0.00000 0.07256 0.07318 1.36052 D76 -3.02838 -0.00107 0.00000 0.05718 0.05619 -2.97219 D77 -0.79526 -0.00088 0.00000 0.05390 0.05282 -0.74245 D78 -0.01851 -0.00022 0.00000 0.00906 0.00760 -0.01091 D79 -1.93209 -0.00062 0.00000 -0.01979 -0.02027 -1.95236 D80 2.59304 -0.00030 0.00000 -0.03971 -0.04059 2.55246 D81 1.78178 0.00086 0.00000 -0.02817 -0.02869 1.75309 D82 -0.13180 0.00046 0.00000 -0.05702 -0.05655 -0.18836 D83 -1.88985 0.00078 0.00000 -0.07694 -0.07688 -1.96673 D84 -2.65209 -0.00015 0.00000 -0.03107 -0.03212 -2.68421 D85 1.71751 -0.00055 0.00000 -0.05992 -0.05999 1.65753 D86 -0.04054 -0.00023 0.00000 -0.07984 -0.08031 -0.12084 Item Value Threshold Converged? Maximum Force 0.017155 0.000450 NO RMS Force 0.002330 0.000300 NO Maximum Displacement 0.201280 0.001800 NO RMS Displacement 0.059001 0.001200 NO Predicted change in Energy=-6.552118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.048959 2.291661 -0.630179 2 1 0 -5.197760 3.299625 -1.043876 3 6 0 -4.339798 2.129140 0.553748 4 1 0 -3.937682 3.003293 1.086080 5 6 0 -4.436068 -0.363988 0.340148 6 1 0 -3.376740 -0.656153 0.095486 7 1 0 -4.867518 -1.199955 0.953374 8 6 0 -5.233402 -0.191249 -0.949570 9 1 0 -6.079870 -0.930233 -0.978595 10 1 0 -4.577558 -0.437619 -1.831235 11 8 0 -7.507148 -0.917100 1.556374 12 6 0 -6.658511 -0.119512 2.295786 13 6 0 -7.826405 -0.200078 0.349208 14 8 0 -6.209495 -0.648386 3.298587 15 8 0 -8.486241 -0.802174 -0.484091 16 6 0 -4.371813 0.873789 1.161455 17 1 0 -4.004777 0.725785 2.190845 18 6 0 -5.748532 1.197358 -1.143293 19 1 0 -6.415295 1.351836 -2.008415 20 6 0 -6.478174 1.198982 1.630016 21 1 0 -6.252670 2.106028 2.192782 22 6 0 -7.210754 1.164581 0.417800 23 1 0 -7.727230 2.008711 -0.046926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099672 0.000000 3 C 1.389606 2.158364 0.000000 4 H 2.164925 2.492453 1.099644 0.000000 5 C 2.893033 3.989707 2.504113 3.484736 0.000000 6 H 3.465907 4.501382 2.982506 3.832424 1.125787 7 H 3.838221 4.933993 3.394269 4.306913 1.122958 8 C 2.510155 3.492330 2.905633 4.003482 1.526091 9 H 3.400702 4.321352 3.838709 4.931985 2.182155 10 H 3.018895 3.869312 3.511827 4.556319 2.177234 11 O 4.595634 5.465834 4.507432 5.322758 3.349130 12 C 4.118942 4.997763 3.669818 4.314883 2.970445 13 C 3.857742 4.593298 4.198038 5.091830 3.394309 14 O 5.042412 5.955450 4.329499 4.836433 3.460966 15 O 4.626885 5.286986 5.182924 6.134852 4.156353 16 C 2.383031 3.380880 1.395076 2.174612 1.486865 17 H 3.391232 4.302474 2.182139 2.532202 2.190592 18 C 1.396492 2.175491 2.394306 3.392740 2.522095 19 H 2.156312 2.491307 3.387709 4.294389 3.518116 20 C 2.888786 3.633437 2.568306 3.163148 2.876948 21 H 3.074490 3.607418 2.519136 2.718280 3.582356 22 C 2.653663 3.278270 3.031706 3.813195 3.168822 23 H 2.755609 3.009749 3.442384 4.078428 4.075693 6 7 8 9 10 6 H 0.000000 7 H 1.803916 0.000000 8 C 2.180705 2.184617 0.000000 9 H 2.921588 2.296747 1.124031 0.000000 10 H 2.280784 2.901600 1.126128 1.796276 0.000000 11 O 4.388913 2.722363 3.460713 2.909185 4.504253 12 C 3.987396 2.485374 3.545197 3.422523 4.632911 13 C 4.480167 3.181160 2.900097 2.312266 3.919920 14 O 4.276028 2.757745 4.382758 4.288418 5.387274 15 O 5.144339 3.914037 3.342283 2.459991 4.150362 16 C 2.113571 2.142297 2.516559 3.278989 3.273884 17 H 2.587414 2.446248 3.494664 4.134459 4.225957 18 C 3.255069 3.304437 1.493693 2.159526 2.125463 19 H 4.206095 4.204693 2.213399 2.526040 2.571152 20 C 3.926220 2.967651 3.183782 3.390731 4.274467 21 H 4.505471 3.792664 4.023776 4.393902 5.046668 22 C 4.256597 3.371739 2.760054 2.759903 3.815616 23 H 5.103778 4.412946 3.445834 3.495597 4.369065 11 12 13 14 15 11 O 0.000000 12 C 1.379515 0.000000 13 C 1.439893 2.271482 0.000000 14 O 2.188931 1.219399 3.393260 0.000000 15 O 2.266125 3.396224 1.221593 4.417678 0.000000 16 C 3.632296 2.739041 3.707714 3.203346 4.737636 17 H 3.920233 2.787086 4.342083 2.824221 5.438148 18 C 3.853812 3.793346 2.915123 4.832138 3.453654 19 H 4.364393 4.555235 3.155638 5.675166 3.354421 20 C 2.354149 1.488018 2.327137 2.503814 3.536440 21 H 3.334372 2.264585 3.345674 2.968411 4.540058 22 C 2.391150 2.341089 1.498675 3.548000 2.511653 23 H 3.343558 3.340628 2.246221 4.533889 2.944196 16 17 18 19 20 16 C 0.000000 17 H 1.102843 0.000000 18 C 2.704056 3.792036 0.000000 19 H 3.801634 4.882245 1.103119 0.000000 20 C 2.182214 2.579949 2.867686 3.642183 0.000000 21 H 2.473797 2.637821 3.494172 4.271453 1.091004 22 C 2.949096 3.689785 2.139201 2.560144 1.416801 23 H 3.742600 4.528816 2.403239 2.449509 2.242307 21 22 23 21 H 0.000000 22 C 2.225940 0.000000 23 H 2.683299 1.093286 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 -2.340112 0.519571 -0.728961 2 1 0 -2.966747 0.927118 -1.535506 3 6 0 -2.250240 -0.855863 -0.552585 4 1 0 -2.791617 -1.539405 -1.222585 5 6 0 -0.898493 -0.560982 1.534616 6 1 0 -1.600440 -0.871338 2.358233 7 1 0 0.134138 -0.855549 1.863156 8 6 0 -0.976272 0.949860 1.333965 9 1 0 0.024438 1.416364 1.544678 10 1 0 -1.687924 1.391537 2.086718 11 8 0 2.125812 -0.065408 0.183820 12 6 0 1.395917 -1.149502 -0.257831 13 6 0 1.441250 1.121527 -0.258731 14 8 0 1.796245 -2.229017 0.143813 15 8 0 1.887993 2.187701 0.136219 16 6 0 -1.274616 -1.334880 0.322023 17 1 0 -1.014191 -2.405889 0.359190 18 6 0 -1.456256 1.340596 -0.025468 19 1 0 -1.435304 2.419020 -0.256631 20 6 0 0.254436 -0.695910 -1.097755 21 1 0 -0.165633 -1.318349 -1.889211 22 6 0 0.277753 0.720606 -1.114046 23 1 0 -0.017326 1.360153 -1.950217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231946 0.8889784 0.6821924 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2924468319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.000920 -0.001180 0.017900 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.460516165393E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9990 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 -0.001584112 0.001999210 -0.004518050 2 1 0.000537139 -0.000424670 -0.001860567 3 6 0.001565036 -0.000775251 0.003845294 4 1 0.001622969 -0.000368654 -0.000207397 5 6 -0.002361093 0.001680935 -0.003832528 6 1 -0.000457836 -0.000421977 -0.000728797 7 1 -0.000623306 -0.001092000 -0.000274159 8 6 0.003701428 0.002132905 -0.000248133 9 1 0.001278982 -0.000185271 -0.001239080 10 1 0.000486593 0.000351529 0.000709082 11 8 -0.018755282 -0.000103784 -0.037756634 12 6 0.008440999 0.011694662 0.006903291 13 6 0.000395040 -0.003849470 0.005669532 14 8 0.006809009 0.000307938 0.013289997 15 8 0.002864081 0.002546196 0.009195565 16 6 -0.002139253 0.001417915 0.003947745 17 1 0.000369637 0.001944182 0.000523469 18 6 -0.002091573 -0.003446790 -0.000270845 19 1 -0.001097096 -0.001927607 0.000770653 20 6 -0.000768264 -0.002759619 -0.001783670 21 1 0.000283935 -0.000882099 0.002281830 22 6 0.000585117 -0.007826620 0.005648042 23 1 0.000937850 -0.000011657 -0.000064641 ------------------------------------------------------------------- Cartesian Forces: Max 0.037756634 RMS 0.006211293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023614655 RMS 0.003283277 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09737 0.00040 0.00370 0.00619 0.01024 Eigenvalues --- 0.01080 0.01168 0.01505 0.01838 0.02158 Eigenvalues --- 0.02864 0.02952 0.03143 0.03322 0.03653 Eigenvalues --- 0.03910 0.04120 0.04139 0.04624 0.04965 Eigenvalues --- 0.05707 0.05987 0.06338 0.06471 0.07070 Eigenvalues --- 0.07698 0.08238 0.08912 0.09332 0.10188 Eigenvalues --- 0.10776 0.10989 0.11276 0.14266 0.14793 Eigenvalues --- 0.16292 0.17702 0.20093 0.24752 0.29595 Eigenvalues --- 0.31309 0.32252 0.33457 0.35328 0.36725 Eigenvalues --- 0.37539 0.39298 0.40108 0.40510 0.40623 Eigenvalues --- 0.41955 0.42829 0.43089 0.45521 0.47574 Eigenvalues --- 0.48811 0.49253 0.61005 0.67583 0.73876 Eigenvalues --- 0.96264 1.01131 1.06004 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D84 1 0.61788 0.47285 0.21244 -0.15551 -0.15118 D59 D49 D52 D8 D56 1 -0.14531 0.14182 0.13839 0.13492 -0.13123 RFO step: Lambda0=1.682448363D-05 Lambda=-6.38486219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04396122 RMS(Int)= 0.00097804 Iteration 2 RMS(Cart)= 0.00121894 RMS(Int)= 0.00029887 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00029886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07808 0.00024 0.00000 0.00037 0.00037 2.07845 R2 2.62597 0.00436 0.00000 0.01306 0.01304 2.63901 R3 2.63899 0.00071 0.00000 -0.00184 -0.00196 2.63703 R4 2.07803 0.00020 0.00000 0.00027 0.00027 2.07830 R5 2.63631 -0.00078 0.00000 -0.00086 -0.00076 2.63555 R6 2.12743 -0.00016 0.00000 0.00067 0.00067 2.12809 R7 2.12208 0.00090 0.00000 0.00553 0.00553 2.12761 R8 2.88389 -0.00225 0.00000 -0.00982 -0.00957 2.87432 R9 2.80977 0.00301 0.00000 0.00715 0.00725 2.81702 R10 2.12411 -0.00081 0.00000 -0.00009 -0.00009 2.12402 R11 2.12807 -0.00035 0.00000 -0.00004 -0.00004 2.12803 R12 2.82267 -0.00240 0.00000 -0.01015 -0.01005 2.81262 R13 2.60691 0.02361 0.00000 0.06623 0.06631 2.67321 R14 2.72100 -0.02048 0.00000 -0.05566 -0.05581 2.66519 R15 2.30433 0.01330 0.00000 0.00361 0.00361 2.30794 R16 2.81195 -0.00323 0.00000 -0.00749 -0.00731 2.80464 R17 2.30848 -0.00907 0.00000 -0.00170 -0.00170 2.30678 R18 2.83209 -0.00530 0.00000 -0.01723 -0.01739 2.81470 R19 2.08407 0.00035 0.00000 -0.00060 -0.00060 2.08347 R20 4.12379 -0.00042 0.00000 -0.02266 -0.02269 4.10110 R21 2.08459 -0.00021 0.00000 -0.00114 -0.00114 2.08345 R22 4.04250 0.00185 0.00000 0.04040 0.04028 4.08278 R23 2.06170 0.00050 0.00000 0.00233 0.00233 2.06403 R24 2.67737 0.00110 0.00000 -0.00802 -0.00818 2.66918 R25 2.06601 -0.00042 0.00000 0.00020 0.00020 2.06621 A1 2.09067 0.00092 0.00000 0.00746 0.00748 2.09815 A2 2.10859 -0.00099 0.00000 -0.00490 -0.00487 2.10372 A3 2.06809 0.00010 0.00000 -0.00027 -0.00043 2.06766 A4 2.10144 0.00099 0.00000 -0.00025 -0.00041 2.10103 A5 2.05405 -0.00086 0.00000 0.00478 0.00480 2.05885 A6 2.10929 -0.00008 0.00000 -0.00067 -0.00076 2.10853 A7 1.86190 0.00029 0.00000 -0.00049 -0.00054 1.86136 A8 1.91488 -0.00093 0.00000 -0.01112 -0.01099 1.90389 A9 1.87070 -0.00027 0.00000 -0.00285 -0.00277 1.86792 A10 1.92306 -0.00130 0.00000 -0.00202 -0.00214 1.92092 A11 1.91207 0.00027 0.00000 0.00394 0.00399 1.91605 A12 1.97705 0.00189 0.00000 0.01177 0.01161 1.98866 A13 1.91863 -0.00058 0.00000 -0.00004 -0.00010 1.91853 A14 1.90987 0.00044 0.00000 -0.00003 0.00011 1.90998 A15 1.97688 -0.00010 0.00000 0.00133 0.00119 1.97807 A16 1.84890 -0.00024 0.00000 -0.00336 -0.00338 1.84552 A17 1.92637 0.00034 0.00000 -0.00120 -0.00117 1.92521 A18 1.87831 0.00015 0.00000 0.00304 0.00310 1.88141 A19 1.87324 0.00256 0.00000 0.01036 0.00984 1.88308 A20 2.00044 0.01161 0.00000 0.02971 0.02967 2.03011 A21 1.92521 -0.00829 0.00000 -0.02495 -0.02502 1.90018 A22 2.35693 -0.00332 0.00000 -0.00415 -0.00419 2.35274 A23 2.03332 -0.00548 0.00000 -0.00862 -0.00839 2.02494 A24 1.90074 0.00307 0.00000 0.00421 0.00365 1.90439 A25 2.34888 0.00242 0.00000 0.00470 0.00494 2.35381 A26 2.10537 -0.00205 0.00000 -0.02104 -0.02092 2.08445 A27 2.11732 -0.00033 0.00000 -0.00053 -0.00069 2.11662 A28 1.55238 0.00152 0.00000 0.04008 0.03994 1.59232 A29 2.00231 0.00205 0.00000 0.01593 0.01586 2.01818 A30 1.77312 -0.00046 0.00000 -0.01825 -0.01824 1.75488 A31 1.71209 -0.00038 0.00000 -0.00903 -0.00864 1.70345 A32 2.10373 -0.00033 0.00000 -0.01013 -0.01009 2.09364 A33 2.07284 -0.00017 0.00000 0.01510 0.01501 2.08785 A34 1.65719 -0.00009 0.00000 -0.00997 -0.01003 1.64716 A35 2.02678 0.00009 0.00000 -0.00082 -0.00074 2.02605 A36 1.69798 0.00087 0.00000 0.00875 0.00823 1.70621 A37 1.73281 0.00019 0.00000 -0.00872 -0.00825 1.72456 A38 1.65189 0.00100 0.00000 0.03454 0.03555 1.68745 A39 2.13049 -0.00113 0.00000 -0.01240 -0.01246 2.11803 A40 1.87406 -0.00007 0.00000 -0.00039 -0.00059 1.87346 A41 1.60594 -0.00035 0.00000 -0.02182 -0.02137 1.58457 A42 1.88784 -0.00032 0.00000 -0.00150 -0.00297 1.88487 A43 2.17536 0.00101 0.00000 0.00876 0.00903 2.18439 A44 1.83521 -0.00078 0.00000 -0.03346 -0.03353 1.80168 A45 1.84801 0.00283 0.00000 0.01473 0.01495 1.86297 A46 2.08236 -0.00230 0.00000 -0.00163 -0.00202 2.08034 A47 1.84479 0.00072 0.00000 0.01875 0.01804 1.86282 A48 1.57167 -0.00006 0.00000 -0.00875 -0.00833 1.56335 A49 2.20088 -0.00067 0.00000 -0.00132 -0.00126 2.19962 D1 0.01373 -0.00061 0.00000 -0.01297 -0.01290 0.00083 D2 2.95209 -0.00035 0.00000 0.00806 0.00792 2.96001 D3 -2.93926 -0.00066 0.00000 -0.02594 -0.02569 -2.96496 D4 -0.00090 -0.00040 0.00000 -0.00491 -0.00487 -0.00577 D5 2.76289 -0.00191 0.00000 -0.02916 -0.02891 2.73398 D6 0.05593 -0.00088 0.00000 -0.03976 -0.03977 0.01616 D7 -1.74925 -0.00101 0.00000 -0.02713 -0.02742 -1.77667 D8 -0.56931 -0.00164 0.00000 -0.01466 -0.01469 -0.58400 D9 3.00691 -0.00061 0.00000 -0.02526 -0.02555 2.98136 D10 1.20173 -0.00074 0.00000 -0.01263 -0.01320 1.18853 D11 0.59258 0.00035 0.00000 0.00707 0.00708 0.59966 D12 -2.92783 -0.00025 0.00000 -0.00726 -0.00700 -2.93483 D13 -1.20276 0.00021 0.00000 0.00667 0.00739 -1.19538 D14 -2.75320 0.00074 0.00000 0.02825 0.02804 -2.72516 D15 0.00957 0.00014 0.00000 0.01392 0.01396 0.02354 D16 1.73464 0.00060 0.00000 0.02785 0.02835 1.76299 D17 2.06193 -0.00075 0.00000 -0.00758 -0.00753 2.05440 D18 0.03829 -0.00038 0.00000 -0.00349 -0.00346 0.03483 D19 -2.05729 -0.00081 0.00000 -0.00821 -0.00827 -2.06556 D20 0.01702 0.00023 0.00000 0.00086 0.00085 0.01787 D21 -2.00662 0.00060 0.00000 0.00495 0.00492 -2.00170 D22 2.18098 0.00017 0.00000 0.00022 0.00011 2.18109 D23 -2.13173 -0.00050 0.00000 -0.01124 -0.01119 -2.14292 D24 2.12782 -0.00013 0.00000 -0.00715 -0.00713 2.12069 D25 0.03223 -0.00056 0.00000 -0.01187 -0.01193 0.02030 D26 1.53035 -0.00095 0.00000 -0.00843 -0.00840 1.52195 D27 -1.25598 0.00003 0.00000 0.00777 0.00778 -1.24821 D28 -3.08227 0.00003 0.00000 0.02253 0.02237 -3.05989 D29 -2.73907 -0.00062 0.00000 -0.00853 -0.00851 -2.74757 D30 0.75779 0.00036 0.00000 0.00767 0.00767 0.76546 D31 -1.06849 0.00036 0.00000 0.02243 0.02227 -1.04623 D32 -0.58427 -0.00078 0.00000 0.00016 0.00011 -0.58415 D33 2.91259 0.00021 0.00000 0.01636 0.01629 2.92888 D34 1.08631 0.00021 0.00000 0.03112 0.03089 1.11719 D35 0.52615 0.00185 0.00000 0.02272 0.02272 0.54887 D36 -3.03912 0.00078 0.00000 0.03694 0.03708 -3.00204 D37 -1.22200 0.00149 0.00000 0.03148 0.03189 -1.19011 D38 2.68588 0.00128 0.00000 0.02272 0.02257 2.70845 D39 -0.87939 0.00022 0.00000 0.03695 0.03693 -0.84246 D40 0.93773 0.00092 0.00000 0.03148 0.03174 0.96946 D41 -1.58732 0.00125 0.00000 0.01981 0.01967 -1.56766 D42 1.13059 0.00019 0.00000 0.03403 0.03403 1.16462 D43 2.94771 0.00090 0.00000 0.02856 0.02884 2.97655 D44 -3.03589 -0.00078 0.00000 -0.05592 -0.05597 -3.09186 D45 0.07398 -0.00099 0.00000 -0.04016 -0.03984 0.03414 D46 3.04070 0.00179 0.00000 0.05763 0.05694 3.09765 D47 -0.08040 0.00096 0.00000 0.04542 0.04517 -0.03522 D48 -1.97128 0.00075 0.00000 0.00918 0.00966 -1.96162 D49 2.64846 0.00069 0.00000 0.01485 0.01456 2.66302 D50 -0.03951 0.00076 0.00000 0.02011 0.01959 -0.01992 D51 1.12949 0.00084 0.00000 0.03020 0.03077 1.16027 D52 -0.53396 0.00077 0.00000 0.03587 0.03568 -0.49828 D53 3.06125 0.00084 0.00000 0.04113 0.04071 3.10196 D54 2.00385 0.00111 0.00000 -0.01977 -0.02100 1.98285 D55 0.05567 -0.00051 0.00000 -0.03281 -0.03291 0.02276 D56 -2.55489 -0.00026 0.00000 -0.05128 -0.05175 -2.60664 D57 -1.11199 0.00021 0.00000 -0.03488 -0.03569 -1.14768 D58 -3.06017 -0.00142 0.00000 -0.04792 -0.04760 -3.10777 D59 0.61246 -0.00117 0.00000 -0.06640 -0.06645 0.54601 D60 3.13222 -0.00001 0.00000 -0.06208 -0.06188 3.07035 D61 -1.01463 -0.00110 0.00000 -0.07394 -0.07404 -1.08868 D62 1.21238 -0.00025 0.00000 -0.07443 -0.07425 1.13813 D63 1.01880 0.00179 0.00000 -0.04779 -0.04739 0.97141 D64 -3.12806 0.00070 0.00000 -0.05965 -0.05956 3.09557 D65 -0.90105 0.00156 0.00000 -0.06014 -0.05977 -0.96081 D66 -1.03048 -0.00013 0.00000 -0.05697 -0.05683 -1.08731 D67 1.10585 -0.00122 0.00000 -0.06884 -0.06899 1.03686 D68 -2.95032 -0.00036 0.00000 -0.06933 -0.06920 -3.01953 D69 -2.82413 -0.00347 0.00000 -0.06542 -0.06508 -2.88920 D70 -0.87366 -0.00035 0.00000 -0.05518 -0.05535 -0.92901 D71 1.35609 -0.00092 0.00000 -0.05560 -0.05574 1.30035 D72 -0.70039 -0.00367 0.00000 -0.07625 -0.07601 -0.77640 D73 1.25008 -0.00055 0.00000 -0.06601 -0.06628 1.18380 D74 -2.80336 -0.00112 0.00000 -0.06642 -0.06668 -2.87003 D75 1.36052 -0.00331 0.00000 -0.07691 -0.07664 1.28388 D76 -2.97219 -0.00018 0.00000 -0.06667 -0.06692 -3.03911 D77 -0.74245 -0.00076 0.00000 -0.06709 -0.06731 -0.80976 D78 -0.01091 0.00042 0.00000 0.00970 0.00929 -0.00162 D79 -1.95236 -0.00017 0.00000 0.03328 0.03307 -1.91929 D80 2.55246 -0.00038 0.00000 0.03027 0.03006 2.58252 D81 1.75309 0.00139 0.00000 0.04766 0.04778 1.80087 D82 -0.18836 0.00080 0.00000 0.07123 0.07156 -0.11680 D83 -1.96673 0.00059 0.00000 0.06822 0.06856 -1.89817 D84 -2.68421 0.00121 0.00000 0.02215 0.02174 -2.66247 D85 1.65753 0.00062 0.00000 0.04573 0.04552 1.70305 D86 -0.12084 0.00040 0.00000 0.04272 0.04252 -0.07833 Item Value Threshold Converged? Maximum Force 0.023615 0.000450 NO RMS Force 0.003283 0.000300 NO Maximum Displacement 0.185896 0.001800 NO RMS Displacement 0.043932 0.001200 NO Predicted change in Energy=-3.694523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.058064 2.280011 -0.664485 2 1 0 -5.203913 3.273313 -1.113699 3 6 0 -4.342250 2.145805 0.527079 4 1 0 -3.920196 3.030899 1.025089 5 6 0 -4.429205 -0.339066 0.358926 6 1 0 -3.367290 -0.622654 0.113767 7 1 0 -4.852148 -1.178127 0.979179 8 6 0 -5.217390 -0.197617 -0.934241 9 1 0 -6.050029 -0.952201 -0.959788 10 1 0 -4.552007 -0.447218 -1.807782 11 8 0 -7.525880 -0.937814 1.465036 12 6 0 -6.663304 -0.172283 2.284200 13 6 0 -7.848699 -0.162406 0.332058 14 8 0 -6.242333 -0.722409 3.290054 15 8 0 -8.554356 -0.703802 -0.504024 16 6 0 -4.371050 0.909306 1.171559 17 1 0 -3.993507 0.791343 2.200691 18 6 0 -5.755796 1.173149 -1.149582 19 1 0 -6.446980 1.294434 -1.999933 20 6 0 -6.469793 1.161603 1.662905 21 1 0 -6.238151 2.041673 2.266897 22 6 0 -7.202274 1.173814 0.455265 23 1 0 -7.687783 2.044591 0.006339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099870 0.000000 3 C 1.396505 2.169307 0.000000 4 H 2.170999 2.506214 1.099788 0.000000 5 C 2.881388 3.977195 2.492072 3.472683 0.000000 6 H 3.448168 4.478662 2.964075 3.805872 1.126139 7 H 3.834417 4.931449 3.393068 4.311211 1.125885 8 C 2.497358 3.475593 2.897060 3.993120 1.521027 9 H 3.393876 4.312142 3.837307 4.933661 2.177615 10 H 3.000167 3.840453 3.495618 4.530082 2.172879 11 O 4.580325 5.456647 4.530339 5.380074 3.342361 12 C 4.157558 5.054471 3.721330 4.401180 2.953929 13 C 3.840071 4.570478 4.202507 5.109856 3.424160 14 O 5.104449 6.036320 4.412596 4.960818 3.467837 15 O 4.599234 5.235897 5.188958 6.145049 4.230199 16 C 2.392045 3.391842 1.394673 2.173909 1.490700 17 H 3.399801 4.313982 2.181092 2.530420 2.204485 18 C 1.395455 2.171762 2.399035 3.398508 2.514405 19 H 2.164225 2.499317 3.397133 4.307053 3.507699 20 C 2.942883 3.710970 2.604840 3.225139 2.848924 21 H 3.168976 3.743664 2.575316 2.809551 3.546908 22 C 2.659915 3.295905 3.021533 3.813856 3.160379 23 H 2.724124 2.988956 3.387331 4.025590 4.052711 6 7 8 9 10 6 H 0.000000 7 H 1.806182 0.000000 8 C 2.168374 2.180820 0.000000 9 H 2.908300 2.290317 1.123982 0.000000 10 H 2.264217 2.896803 1.126104 1.793926 0.000000 11 O 4.383963 2.728122 3.410799 2.838682 4.449264 12 C 3.972068 2.448487 3.528409 3.392320 4.612752 13 C 4.510267 3.229516 2.920366 2.351140 3.940586 14 O 4.285397 2.735039 4.378422 4.260393 5.377813 15 O 5.224357 4.016369 3.402448 2.557553 4.217158 16 C 2.115032 2.150777 2.525067 3.290413 3.278624 17 H 2.597458 2.471471 3.507667 4.154257 4.232471 18 C 3.244367 3.297984 1.488373 2.153997 2.123188 19 H 4.198504 4.187141 2.207670 2.507357 2.580929 20 C 3.899862 2.925507 3.187657 3.394538 4.279238 21 H 4.469503 3.734479 4.037779 4.405697 5.063662 22 C 4.248649 3.365888 2.784118 2.801782 3.843572 23 H 5.078622 4.401495 3.466271 3.549141 4.396959 11 12 13 14 15 11 O 0.000000 12 C 1.414604 0.000000 13 C 1.410358 2.283882 0.000000 14 O 2.241559 1.221311 3.412296 0.000000 15 O 2.233769 3.410687 1.220694 4.443066 0.000000 16 C 3.667552 2.768075 3.734619 3.263774 4.786413 17 H 4.001104 2.839607 4.389070 2.921537 5.509291 18 C 3.798103 3.797975 2.891229 4.851827 3.430981 19 H 4.260630 4.533415 3.086322 5.665113 3.266762 20 C 2.358395 1.484152 2.329279 2.499771 3.538464 21 H 3.343437 2.254474 3.345957 2.947375 4.536567 22 C 2.362908 2.333981 1.489473 3.543047 2.504757 23 H 3.323966 3.339571 2.236699 4.530828 2.926617 16 17 18 19 20 16 C 0.000000 17 H 1.102527 0.000000 18 C 2.715664 3.804703 0.000000 19 H 3.810009 4.890590 1.102516 0.000000 20 C 2.170207 2.560917 2.901725 3.665317 0.000000 21 H 2.442967 2.570241 3.557995 4.336797 1.092239 22 C 2.932383 3.672735 2.160516 2.571579 1.412470 23 H 3.694230 4.475879 2.414154 2.475370 2.237718 21 22 23 21 H 0.000000 22 C 2.228165 0.000000 23 H 2.685435 1.093392 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 -2.335414 0.593368 -0.704084 2 1 0 -2.962633 1.063151 -1.475845 3 6 0 -2.279744 -0.797720 -0.594531 4 1 0 -2.861058 -1.433213 -1.278459 5 6 0 -0.925980 -0.630245 1.491062 6 1 0 -1.641950 -0.959332 2.295597 7 1 0 0.100123 -0.957986 1.818655 8 6 0 -0.975893 0.885164 1.370369 9 1 0 0.029336 1.322477 1.618575 10 1 0 -1.687288 1.299007 2.138979 11 8 0 2.107204 -0.020209 0.226533 12 6 0 1.407414 -1.156791 -0.242062 13 6 0 1.440433 1.126832 -0.251822 14 8 0 1.826372 -2.242008 0.129931 15 8 0 1.896769 2.200444 0.107633 16 6 0 -1.310941 -1.349475 0.243383 17 1 0 -1.087561 -2.429010 0.226905 18 6 0 -1.427686 1.355469 0.032478 19 1 0 -1.350885 2.439797 -0.151573 20 6 0 0.275794 -0.707626 -1.090821 21 1 0 -0.120494 -1.338066 -1.889876 22 6 0 0.292275 0.704707 -1.101573 23 1 0 -0.021901 1.345257 -1.930123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207025 0.8850657 0.6762820 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7854420845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010594 0.002096 0.002004 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495523070139E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9989 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 0.000188198 0.000575406 0.000648634 2 1 0.000585879 -0.000236415 -0.000370062 3 6 -0.001192677 0.000911288 -0.000529808 4 1 0.000416973 -0.000232551 -0.000261745 5 6 0.000629033 -0.000857156 0.001650237 6 1 -0.000077669 -0.000531573 0.000199367 7 1 0.000396058 0.000481196 -0.000931654 8 6 0.000959158 -0.000822055 -0.000690624 9 1 0.000181014 -0.000403782 -0.000617337 10 1 0.000604822 0.000605616 0.000264916 11 8 0.003622705 0.001670543 0.001235752 12 6 -0.002409557 -0.003071458 -0.000563871 13 6 0.000790599 -0.000932870 0.001047027 14 8 -0.001997929 0.000502144 -0.001532596 15 8 -0.000883981 0.000469456 0.000723066 16 6 -0.002020918 -0.000362393 -0.001182283 17 1 0.000350060 0.000880038 -0.000326924 18 6 -0.000907789 0.000238643 0.000484780 19 1 -0.000851107 -0.000843763 0.000648368 20 6 0.000563472 0.000511722 -0.001247645 21 1 -0.000015025 -0.000603130 0.001214505 22 6 -0.000294494 0.001431253 0.000254600 23 1 0.001363173 0.000619843 -0.000116704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003622705 RMS 0.001040998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004289088 RMS 0.000607649 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09741 -0.00050 0.00210 0.00638 0.01041 Eigenvalues --- 0.01076 0.01172 0.01500 0.01836 0.02170 Eigenvalues --- 0.02866 0.02952 0.03148 0.03326 0.03662 Eigenvalues --- 0.03913 0.04123 0.04135 0.04630 0.04969 Eigenvalues --- 0.05720 0.05972 0.06363 0.06473 0.07068 Eigenvalues --- 0.07691 0.08235 0.08904 0.09333 0.10198 Eigenvalues --- 0.10843 0.11005 0.11311 0.14285 0.14834 Eigenvalues --- 0.16284 0.17706 0.20148 0.24873 0.29822 Eigenvalues --- 0.31429 0.32259 0.33494 0.35357 0.36761 Eigenvalues --- 0.37552 0.39327 0.40108 0.40507 0.40636 Eigenvalues --- 0.41986 0.42897 0.43090 0.45529 0.47578 Eigenvalues --- 0.48809 0.49264 0.61013 0.67607 0.74006 Eigenvalues --- 0.96289 1.01151 1.06020 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D84 1 -0.61737 -0.47347 -0.21224 0.15340 0.15338 D59 D49 D52 D8 D56 1 0.14258 -0.14060 -0.13585 -0.13515 0.12850 RFO step: Lambda0=9.431298057D-06 Lambda=-3.28369977D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10840011 RMS(Int)= 0.00545955 Iteration 2 RMS(Cart)= 0.00704100 RMS(Int)= 0.00186365 Iteration 3 RMS(Cart)= 0.00002984 RMS(Int)= 0.00186352 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00186352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07845 -0.00014 0.00000 -0.00115 -0.00115 2.07730 R2 2.63901 -0.00118 0.00000 -0.00920 -0.00990 2.62911 R3 2.63703 0.00022 0.00000 -0.00515 -0.00532 2.63171 R4 2.07830 -0.00015 0.00000 -0.00170 -0.00170 2.07660 R5 2.63555 0.00037 0.00000 0.00345 0.00296 2.63851 R6 2.12809 0.00002 0.00000 -0.00039 -0.00039 2.12770 R7 2.12761 -0.00102 0.00000 -0.00625 -0.00625 2.12137 R8 2.87432 0.00005 0.00000 0.01197 0.01322 2.88754 R9 2.81702 0.00034 0.00000 -0.00673 -0.00609 2.81092 R10 2.12402 0.00015 0.00000 0.00037 0.00037 2.12438 R11 2.12803 0.00002 0.00000 0.00022 0.00022 2.12825 R12 2.81262 0.00099 0.00000 0.00646 0.00681 2.81943 R13 2.67321 -0.00429 0.00000 -0.05653 -0.05695 2.61626 R14 2.66519 -0.00102 0.00000 -0.00321 -0.00348 2.66171 R15 2.30794 -0.00218 0.00000 -0.00640 -0.00640 2.30154 R16 2.80464 0.00126 0.00000 0.01781 0.01779 2.82243 R17 2.30678 -0.00019 0.00000 -0.00188 -0.00188 2.30490 R18 2.81470 0.00014 0.00000 0.00235 0.00261 2.81731 R19 2.08347 -0.00028 0.00000 -0.00136 -0.00136 2.08212 R20 4.10110 0.00004 0.00000 -0.03744 -0.03798 4.06312 R21 2.08345 -0.00006 0.00000 -0.00141 -0.00141 2.08204 R22 4.08278 -0.00030 0.00000 0.05524 0.05543 4.13822 R23 2.06403 0.00018 0.00000 0.00274 0.00274 2.06678 R24 2.66918 -0.00080 0.00000 -0.00666 -0.00675 2.66243 R25 2.06621 -0.00006 0.00000 -0.00481 -0.00481 2.06140 A1 2.09815 0.00000 0.00000 0.00281 0.00266 2.10081 A2 2.10372 0.00007 0.00000 0.00729 0.00751 2.11123 A3 2.06766 -0.00004 0.00000 -0.00970 -0.01001 2.05765 A4 2.10103 0.00007 0.00000 0.00291 0.00286 2.10389 A5 2.05885 -0.00006 0.00000 0.00394 0.00334 2.06218 A6 2.10853 0.00003 0.00000 -0.00365 -0.00342 2.10510 A7 1.86136 -0.00026 0.00000 -0.00251 -0.00269 1.85867 A8 1.90389 0.00027 0.00000 -0.00053 0.00094 1.90483 A9 1.86792 0.00011 0.00000 0.00968 0.00975 1.87767 A10 1.92092 -0.00026 0.00000 0.00348 0.00258 1.92350 A11 1.91605 0.00057 0.00000 0.00960 0.00993 1.92598 A12 1.98866 -0.00040 0.00000 -0.01873 -0.01947 1.96919 A13 1.91853 -0.00016 0.00000 -0.00122 -0.00183 1.91669 A14 1.90998 0.00024 0.00000 -0.00628 -0.00503 1.90494 A15 1.97807 -0.00026 0.00000 0.00521 0.00411 1.98218 A16 1.84552 0.00001 0.00000 0.01517 0.01503 1.86055 A17 1.92521 0.00027 0.00000 0.00294 0.00326 1.92847 A18 1.88141 -0.00008 0.00000 -0.01548 -0.01513 1.86628 A19 1.88308 0.00029 0.00000 0.00075 -0.00046 1.88261 A20 2.03011 -0.00143 0.00000 -0.02203 -0.02182 2.00829 A21 1.90018 0.00060 0.00000 0.01788 0.01691 1.91710 A22 2.35274 0.00084 0.00000 0.00477 0.00489 2.35764 A23 2.02494 -0.00027 0.00000 -0.00109 -0.00096 2.02398 A24 1.90439 0.00042 0.00000 0.00177 0.00139 1.90578 A25 2.35381 -0.00015 0.00000 -0.00052 -0.00041 2.35340 A26 2.08445 0.00026 0.00000 0.01383 0.01493 2.09938 A27 2.11662 -0.00021 0.00000 -0.04121 -0.04168 2.07494 A28 1.59232 -0.00056 0.00000 0.05723 0.05618 1.64850 A29 2.01818 -0.00024 0.00000 0.02104 0.02078 2.03895 A30 1.75488 0.00130 0.00000 -0.02445 -0.02799 1.72689 A31 1.70345 -0.00018 0.00000 -0.02014 -0.01598 1.68747 A32 2.09364 -0.00003 0.00000 -0.00359 -0.00276 2.09088 A33 2.08785 0.00019 0.00000 0.02240 0.01999 2.10784 A34 1.64716 -0.00085 0.00000 -0.03993 -0.04080 1.60636 A35 2.02605 -0.00025 0.00000 0.00079 0.00144 2.02749 A36 1.70621 0.00125 0.00000 0.04250 0.03978 1.74599 A37 1.72456 -0.00018 0.00000 -0.04960 -0.04633 1.67823 A38 1.68745 0.00109 0.00000 0.09105 0.09392 1.78137 A39 2.11803 -0.00021 0.00000 -0.03145 -0.03219 2.08584 A40 1.87346 -0.00046 0.00000 -0.01551 -0.01518 1.85828 A41 1.58457 -0.00011 0.00000 -0.03250 -0.02796 1.55662 A42 1.88487 -0.00048 0.00000 -0.00537 -0.01294 1.87193 A43 2.18439 0.00046 0.00000 0.02398 0.02394 2.20833 A44 1.80168 0.00044 0.00000 -0.10299 -0.09817 1.70352 A45 1.86297 -0.00082 0.00000 -0.00181 -0.00288 1.86009 A46 2.08034 0.00055 0.00000 0.05419 0.05023 2.13058 A47 1.86282 0.00045 0.00000 0.01783 0.00895 1.87177 A48 1.56335 -0.00050 0.00000 -0.02153 -0.01708 1.54627 A49 2.19962 0.00014 0.00000 0.00514 0.00481 2.20443 D1 0.00083 -0.00003 0.00000 0.00504 0.00495 0.00578 D2 2.96001 0.00025 0.00000 0.02418 0.02247 2.98249 D3 -2.96496 -0.00017 0.00000 0.00177 0.00326 -2.96169 D4 -0.00577 0.00011 0.00000 0.02090 0.02079 0.01502 D5 2.73398 -0.00076 0.00000 -0.03023 -0.02912 2.70486 D6 0.01616 -0.00049 0.00000 -0.08260 -0.08311 -0.06695 D7 -1.77667 0.00019 0.00000 -0.00529 -0.00766 -1.78433 D8 -0.58400 -0.00062 0.00000 -0.02741 -0.02794 -0.61195 D9 2.98136 -0.00035 0.00000 -0.07978 -0.08193 2.89943 D10 1.18853 0.00033 0.00000 -0.00247 -0.00648 1.18205 D11 0.59966 0.00058 0.00000 -0.00522 -0.00464 0.59502 D12 -2.93483 -0.00005 0.00000 -0.01900 -0.01699 -2.95182 D13 -1.19538 -0.00064 0.00000 -0.01239 -0.00842 -1.20380 D14 -2.72516 0.00086 0.00000 0.01472 0.01358 -2.71158 D15 0.02354 0.00023 0.00000 0.00095 0.00123 0.02477 D16 1.76299 -0.00036 0.00000 0.00756 0.00980 1.77279 D17 2.05440 -0.00025 0.00000 -0.02587 -0.02577 2.02864 D18 0.03483 -0.00030 0.00000 -0.03987 -0.03995 -0.00512 D19 -2.06556 -0.00020 0.00000 -0.01916 -0.01989 -2.08546 D20 0.01787 0.00006 0.00000 -0.02452 -0.02453 -0.00666 D21 -2.00170 0.00001 0.00000 -0.03851 -0.03872 -2.04042 D22 2.18109 0.00010 0.00000 -0.01781 -0.01866 2.16243 D23 -2.14292 -0.00018 0.00000 -0.02609 -0.02530 -2.16822 D24 2.12069 -0.00024 0.00000 -0.04008 -0.03949 2.08120 D25 0.02030 -0.00014 0.00000 -0.01938 -0.01943 0.00087 D26 1.52195 -0.00023 0.00000 0.00525 0.00601 1.52796 D27 -1.24821 0.00036 0.00000 0.03188 0.03175 -1.21646 D28 -3.05989 -0.00006 0.00000 0.06176 0.05940 -3.00049 D29 -2.74757 -0.00019 0.00000 0.01244 0.01339 -2.73418 D30 0.76546 0.00040 0.00000 0.03907 0.03913 0.80459 D31 -1.04623 -0.00002 0.00000 0.06895 0.06678 -0.97944 D32 -0.58415 -0.00039 0.00000 0.01077 0.01016 -0.57399 D33 2.92888 0.00020 0.00000 0.03740 0.03590 2.96478 D34 1.11719 -0.00022 0.00000 0.06727 0.06355 1.18075 D35 0.54887 0.00058 0.00000 0.02939 0.03003 0.57890 D36 -3.00204 0.00042 0.00000 0.08512 0.08605 -2.91599 D37 -1.19011 0.00083 0.00000 0.05145 0.05475 -1.13536 D38 2.70845 0.00039 0.00000 0.03387 0.03317 2.74161 D39 -0.84246 0.00023 0.00000 0.08959 0.08919 -0.75328 D40 0.96946 0.00064 0.00000 0.05593 0.05789 1.02735 D41 -1.56766 0.00050 0.00000 0.04482 0.04426 -1.52340 D42 1.16462 0.00034 0.00000 0.10054 0.10028 1.26490 D43 2.97655 0.00074 0.00000 0.06688 0.06898 3.04553 D44 -3.09186 -0.00056 0.00000 -0.11024 -0.10697 3.08436 D45 0.03414 -0.00054 0.00000 -0.07677 -0.07494 -0.04081 D46 3.09765 0.00079 0.00000 0.09245 0.08971 -3.09583 D47 -0.03522 0.00047 0.00000 0.07616 0.07419 0.03897 D48 -1.96162 0.00062 0.00000 0.02303 0.02863 -1.93299 D49 2.66302 0.00011 0.00000 0.01025 0.01188 2.67489 D50 -0.01992 0.00040 0.00000 0.04807 0.04696 0.02704 D51 1.16027 0.00061 0.00000 0.06500 0.06940 1.22967 D52 -0.49828 0.00010 0.00000 0.05222 0.05265 -0.44563 D53 3.10196 0.00039 0.00000 0.09003 0.08774 -3.09348 D54 1.98285 0.00013 0.00000 -0.07048 -0.07452 1.90833 D55 0.02276 -0.00024 0.00000 -0.04618 -0.04471 -0.02195 D56 -2.60664 -0.00003 0.00000 -0.14041 -0.14293 -2.74957 D57 -1.14768 -0.00028 0.00000 -0.09113 -0.09419 -1.24188 D58 -3.10777 -0.00065 0.00000 -0.06683 -0.06438 3.11103 D59 0.54601 -0.00044 0.00000 -0.16106 -0.16260 0.38341 D60 3.07035 -0.00022 0.00000 -0.16148 -0.16086 2.90948 D61 -1.08868 -0.00035 0.00000 -0.18996 -0.18980 -1.27848 D62 1.13813 -0.00002 0.00000 -0.17905 -0.17844 0.95969 D63 0.97141 -0.00053 0.00000 -0.18547 -0.18463 0.78678 D64 3.09557 -0.00065 0.00000 -0.21395 -0.21357 2.88200 D65 -0.96081 -0.00033 0.00000 -0.20303 -0.20220 -1.16302 D66 -1.08731 -0.00055 0.00000 -0.19573 -0.19550 -1.28281 D67 1.03686 -0.00067 0.00000 -0.22421 -0.22444 0.81241 D68 -3.01953 -0.00035 0.00000 -0.21329 -0.21308 3.05058 D69 -2.88920 -0.00010 0.00000 -0.14152 -0.14073 -3.02993 D70 -0.92901 -0.00066 0.00000 -0.18019 -0.18024 -1.10925 D71 1.30035 -0.00059 0.00000 -0.17879 -0.17955 1.12079 D72 -0.77640 -0.00009 0.00000 -0.14610 -0.14605 -0.92244 D73 1.18380 -0.00064 0.00000 -0.18477 -0.18556 0.99824 D74 -2.87003 -0.00058 0.00000 -0.18337 -0.18488 -3.05491 D75 1.28388 -0.00007 0.00000 -0.14648 -0.14677 1.13710 D76 -3.03911 -0.00063 0.00000 -0.18516 -0.18629 3.05779 D77 -0.80976 -0.00057 0.00000 -0.18375 -0.18560 -0.99536 D78 -0.00162 -0.00011 0.00000 -0.00154 -0.00105 -0.00267 D79 -1.91929 -0.00045 0.00000 0.10784 0.10659 -1.81270 D80 2.58252 -0.00021 0.00000 0.11949 0.11970 2.70222 D81 1.80087 0.00073 0.00000 0.09234 0.09306 1.89392 D82 -0.11680 0.00039 0.00000 0.20173 0.20069 0.08389 D83 -1.89817 0.00063 0.00000 0.21337 0.21380 -1.68437 D84 -2.66247 0.00043 0.00000 0.05721 0.05719 -2.60528 D85 1.70305 0.00009 0.00000 0.16659 0.16482 1.86787 D86 -0.07833 0.00032 0.00000 0.17824 0.17793 0.09961 Item Value Threshold Converged? Maximum Force 0.004289 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.457164 0.001800 NO RMS Displacement 0.109726 0.001200 NO Predicted change in Energy=-3.285130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.096854 2.251315 -0.736882 2 1 0 -5.259112 3.215180 -1.239882 3 6 0 -4.376518 2.190781 0.451847 4 1 0 -3.966798 3.104836 0.903723 5 6 0 -4.385347 -0.310332 0.417498 6 1 0 -3.319991 -0.586708 0.180109 7 1 0 -4.787003 -1.125886 1.076081 8 6 0 -5.185879 -0.238977 -0.882083 9 1 0 -5.988288 -1.026316 -0.879175 10 1 0 -4.505986 -0.475642 -1.748172 11 8 0 -7.538532 -0.955172 1.316426 12 6 0 -6.697018 -0.299281 2.198702 13 6 0 -7.887846 -0.048010 0.297133 14 8 0 -6.362123 -0.949639 3.172468 15 8 0 -8.671982 -0.461882 -0.540427 16 6 0 -4.361068 0.982901 1.152035 17 1 0 -3.952494 0.965973 2.175150 18 6 0 -5.774791 1.106023 -1.146949 19 1 0 -6.534529 1.155491 -1.943345 20 6 0 -6.434267 1.088154 1.712158 21 1 0 -6.183969 1.872971 2.431583 22 6 0 -7.179965 1.243787 0.526953 23 1 0 -7.542040 2.184778 0.110559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099260 0.000000 3 C 1.391267 2.165713 0.000000 4 H 2.167282 2.505453 1.098890 0.000000 5 C 2.898426 3.992445 2.501365 3.474906 0.000000 6 H 3.471669 4.497879 2.984047 3.816998 1.125931 7 H 3.845559 4.942816 3.399771 4.312940 1.122580 8 C 2.496110 3.473412 2.887587 3.982003 1.528023 9 H 3.399672 4.318808 3.836552 4.932704 2.182525 10 H 2.967849 3.801017 3.459285 4.488106 2.175318 11 O 4.523209 5.396509 4.543440 5.423216 3.341627 12 C 4.205200 5.122779 3.825784 4.551822 2.918326 13 C 3.761079 4.463302 4.167198 5.067840 3.514371 14 O 5.208649 6.166942 4.605067 5.227193 3.450538 15 O 4.492390 5.065344 5.145118 6.078306 4.394978 16 C 2.391289 3.392761 1.396237 2.172491 1.487476 17 H 3.382542 4.292857 2.156322 2.488265 2.214871 18 C 1.392641 2.173271 2.384956 3.386643 2.526680 19 H 2.173313 2.522671 3.386115 4.301044 3.513005 20 C 3.023146 3.823581 2.653017 3.287701 2.798210 21 H 3.371073 4.017031 2.699488 2.961029 3.472520 22 C 2.636616 3.270745 2.960025 3.732278 3.199556 23 H 2.588729 2.845555 3.183872 3.775974 4.035406 6 7 8 9 10 6 H 0.000000 7 H 1.801556 0.000000 8 C 2.175018 2.186347 0.000000 9 H 2.904333 2.296960 1.124176 0.000000 10 H 2.266536 2.911734 1.126222 1.804333 0.000000 11 O 4.384413 2.767277 3.298690 2.688677 4.337978 12 C 3.944825 2.364680 3.431969 3.241019 4.517692 13 C 4.600999 3.373990 2.954259 2.439079 3.975314 14 O 4.282581 2.628099 4.281118 4.069575 5.280399 15 O 5.401719 4.259937 3.509891 2.763250 4.337553 16 C 2.119470 2.152712 2.512157 3.287950 3.249546 17 H 2.605968 2.506039 3.509959 4.176431 4.216285 18 C 3.263811 3.301364 1.491978 2.159665 2.114947 19 H 4.228187 4.168388 2.211261 2.488196 2.610302 20 C 3.853706 2.831969 3.170148 3.374150 4.258827 21 H 4.395626 3.575199 4.054244 4.405142 5.079563 22 C 4.286072 3.412207 2.856633 2.924151 3.909322 23 H 5.050908 4.413951 3.522985 3.702005 4.444136 11 12 13 14 15 11 O 0.000000 12 C 1.384467 0.000000 13 C 1.408517 2.257692 0.000000 14 O 2.197466 1.217924 3.377619 0.000000 15 O 2.230683 3.380791 1.219700 4.399880 0.000000 16 C 3.725510 2.862893 3.772505 3.438179 4.851371 17 H 4.157869 3.022223 4.476841 3.235819 5.629094 18 C 3.664358 3.744163 2.807519 4.819550 3.349613 19 H 4.011113 4.393098 2.880907 5.534693 3.025356 20 C 2.356095 1.493565 2.325093 2.508049 3.533287 21 H 3.328184 2.244133 3.339048 2.923658 4.524886 22 C 2.363738 2.325734 1.490856 3.532524 2.504939 23 H 3.363541 3.353349 2.267098 4.537847 2.950484 16 17 18 19 20 16 C 0.000000 17 H 1.101809 0.000000 18 C 2.701685 3.791664 0.000000 19 H 3.786172 4.864649 1.101769 0.000000 20 C 2.150109 2.527545 2.934232 3.657497 0.000000 21 H 2.398424 2.422372 3.682598 4.447208 1.093691 22 C 2.899132 3.634597 2.189849 2.554752 1.408899 23 H 3.556370 4.316580 2.422438 2.508591 2.234920 21 22 23 21 H 0.000000 22 C 2.239530 0.000000 23 H 2.707163 1.090847 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 -2.311078 0.758161 -0.604229 2 1 0 -2.920823 1.368330 -1.285609 3 6 0 -2.329699 -0.629956 -0.695916 4 1 0 -2.948870 -1.131386 -1.452723 5 6 0 -0.969779 -0.861099 1.390711 6 1 0 -1.696791 -1.263149 2.150666 7 1 0 0.035705 -1.283298 1.657051 8 6 0 -0.942682 0.663999 1.481243 9 1 0 0.078424 1.008748 1.801027 10 1 0 -1.660754 0.999325 2.281433 11 8 0 2.060516 0.009724 0.283711 12 6 0 1.438123 -1.111027 -0.239066 13 6 0 1.411799 1.146510 -0.236677 14 8 0 1.938763 -2.174788 0.078913 15 8 0 1.877698 2.224647 0.092299 16 6 0 -1.399490 -1.352276 0.054044 17 1 0 -1.279423 -2.429861 -0.141855 18 6 0 -1.351644 1.344017 0.217786 19 1 0 -1.140420 2.423625 0.156746 20 6 0 0.291186 -0.697835 -1.101936 21 1 0 -0.032729 -1.351412 -1.916844 22 6 0 0.277871 0.711001 -1.101080 23 1 0 -0.137770 1.353441 -1.878550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321082 0.8768626 0.6758237 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9910081693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 -0.036995 0.000088 0.000602 Ang= -4.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489796303388E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9990 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 -0.002927070 0.001126742 -0.003828963 2 1 -0.000471926 0.000197837 -0.000376232 3 6 0.003662518 -0.002125975 0.004016426 4 1 0.000355232 0.000374834 0.000169631 5 6 -0.000986343 0.001793848 -0.004677858 6 1 -0.000246794 -0.000108688 -0.000098426 7 1 0.000433755 -0.000853390 -0.000251794 8 6 0.000916102 0.001087126 0.001867089 9 1 0.000118214 0.000670433 -0.000101400 10 1 -0.000134186 -0.000440642 0.000375658 11 8 -0.013573675 -0.008425879 -0.014423929 12 6 0.009803962 0.010546395 0.009487111 13 6 -0.002481097 0.005573961 -0.005467720 14 8 0.006489757 -0.002819696 0.010969830 15 8 -0.000660623 -0.000385980 -0.001580840 16 6 0.000774525 0.002689889 0.003072068 17 1 0.000962245 -0.002348967 0.000493825 18 6 -0.001086947 -0.003213750 0.000341493 19 1 0.001006262 -0.000241433 -0.001176354 20 6 -0.000539158 0.001581733 0.002040948 21 1 -0.000292195 0.000435756 -0.000958720 22 6 0.001227097 -0.004520385 -0.000380649 23 1 -0.002349655 -0.000593768 0.000488804 ------------------------------------------------------------------- Cartesian Forces: Max 0.014423929 RMS 0.004114964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022726758 RMS 0.002440144 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09631 0.00132 0.00274 0.00814 0.00936 Eigenvalues --- 0.01049 0.01241 0.01463 0.01776 0.02149 Eigenvalues --- 0.02843 0.02898 0.03086 0.03323 0.03661 Eigenvalues --- 0.03905 0.04071 0.04131 0.04615 0.04956 Eigenvalues --- 0.05682 0.05917 0.06222 0.06459 0.07092 Eigenvalues --- 0.07675 0.08220 0.08873 0.09325 0.10142 Eigenvalues --- 0.10847 0.11013 0.11300 0.14226 0.14785 Eigenvalues --- 0.16232 0.17661 0.20143 0.25432 0.30321 Eigenvalues --- 0.32126 0.32378 0.33567 0.35848 0.36723 Eigenvalues --- 0.37616 0.39380 0.40110 0.40505 0.40822 Eigenvalues --- 0.42115 0.43037 0.43085 0.45554 0.47588 Eigenvalues --- 0.48820 0.49311 0.60941 0.67547 0.73368 Eigenvalues --- 0.95875 1.01192 1.06780 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 D59 1 -0.62194 -0.47293 -0.21338 0.15000 0.14916 R3 D8 D56 D49 D52 1 0.14735 -0.13743 0.13369 -0.13180 -0.12857 RFO step: Lambda0=5.101832339D-05 Lambda=-2.91337929D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02489721 RMS(Int)= 0.00037631 Iteration 2 RMS(Cart)= 0.00042207 RMS(Int)= 0.00012542 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07730 0.00042 0.00000 0.00045 0.00045 2.07776 R2 2.62911 0.00464 0.00000 0.00836 0.00852 2.63763 R3 2.63171 0.00028 0.00000 0.00462 0.00466 2.63637 R4 2.07660 0.00051 0.00000 0.00075 0.00075 2.07735 R5 2.63851 -0.00137 0.00000 -0.00496 -0.00486 2.63365 R6 2.12770 -0.00019 0.00000 -0.00088 -0.00088 2.12682 R7 2.12137 0.00032 0.00000 0.00427 0.00427 2.12564 R8 2.88754 -0.00112 0.00000 -0.01056 -0.01069 2.87686 R9 2.81092 0.00174 0.00000 0.00618 0.00608 2.81701 R10 2.12438 -0.00055 0.00000 -0.00054 -0.00054 2.12385 R11 2.12825 -0.00028 0.00000 -0.00023 -0.00023 2.12802 R12 2.81943 -0.00130 0.00000 -0.00165 -0.00167 2.81776 R13 2.61626 0.02273 0.00000 0.06065 0.06058 2.67684 R14 2.66171 0.00320 0.00000 -0.00017 -0.00026 2.66145 R15 2.30154 0.01206 0.00000 0.00666 0.00666 2.30820 R16 2.82243 -0.00020 0.00000 -0.00914 -0.00910 2.81333 R17 2.30490 0.00164 0.00000 0.00367 0.00367 2.30857 R18 2.81731 -0.00116 0.00000 -0.00748 -0.00746 2.80985 R19 2.08212 0.00085 0.00000 0.00121 0.00121 2.08333 R20 4.06312 0.00167 0.00000 0.04854 0.04852 4.11164 R21 2.08204 0.00015 0.00000 0.00134 0.00134 2.08338 R22 4.13822 0.00090 0.00000 -0.04370 -0.04369 4.09453 R23 2.06678 -0.00038 0.00000 -0.00210 -0.00210 2.06467 R24 2.66243 0.00552 0.00000 0.00220 0.00226 2.66470 R25 2.06140 0.00008 0.00000 0.00380 0.00380 2.06521 A1 2.10081 0.00050 0.00000 0.00254 0.00258 2.10339 A2 2.11123 -0.00043 0.00000 -0.00457 -0.00454 2.10668 A3 2.05765 0.00000 0.00000 0.00080 0.00070 2.05835 A4 2.10389 0.00016 0.00000 0.00014 0.00009 2.10398 A5 2.06218 -0.00015 0.00000 -0.00155 -0.00163 2.06055 A6 2.10510 -0.00001 0.00000 0.00433 0.00429 2.10939 A7 1.85867 -0.00006 0.00000 -0.00516 -0.00516 1.85351 A8 1.90483 -0.00039 0.00000 0.00632 0.00637 1.91120 A9 1.87767 -0.00018 0.00000 0.00252 0.00249 1.88016 A10 1.92350 -0.00061 0.00000 -0.00923 -0.00924 1.91426 A11 1.92598 0.00002 0.00000 0.00012 0.00017 1.92615 A12 1.96919 0.00115 0.00000 0.00525 0.00512 1.97431 A13 1.91669 0.00027 0.00000 0.00584 0.00580 1.92249 A14 1.90494 -0.00067 0.00000 -0.00100 -0.00094 1.90400 A15 1.98218 0.00068 0.00000 0.00053 0.00051 1.98269 A16 1.86055 0.00005 0.00000 0.00298 0.00297 1.86352 A17 1.92847 -0.00050 0.00000 -0.00874 -0.00873 1.91973 A18 1.86628 0.00011 0.00000 0.00047 0.00048 1.86677 A19 1.88261 -0.00030 0.00000 0.00111 0.00079 1.88341 A20 2.00829 0.00812 0.00000 0.02090 0.02092 2.02921 A21 1.91710 -0.00485 0.00000 -0.01588 -0.01601 1.90108 A22 2.35764 -0.00327 0.00000 -0.00477 -0.00475 2.35289 A23 2.02398 0.00068 0.00000 0.00837 0.00842 2.03240 A24 1.90578 -0.00050 0.00000 -0.00319 -0.00334 1.90244 A25 2.35340 -0.00018 0.00000 -0.00511 -0.00506 2.34834 A26 2.09938 -0.00128 0.00000 -0.00030 -0.00038 2.09899 A27 2.07494 0.00058 0.00000 0.00855 0.00868 2.08362 A28 1.64850 0.00063 0.00000 -0.01391 -0.01400 1.63450 A29 2.03895 0.00053 0.00000 -0.00931 -0.00936 2.02959 A30 1.72689 -0.00057 0.00000 -0.00232 -0.00231 1.72458 A31 1.68747 0.00041 0.00000 0.01982 0.01992 1.70739 A32 2.09088 -0.00054 0.00000 -0.00266 -0.00276 2.08812 A33 2.10784 -0.00037 0.00000 -0.00094 -0.00105 2.10679 A34 1.60636 0.00047 0.00000 0.00107 0.00095 1.60731 A35 2.02749 0.00066 0.00000 -0.00804 -0.00842 2.01907 A36 1.74599 0.00012 0.00000 0.01207 0.01214 1.75813 A37 1.67823 0.00006 0.00000 0.01984 0.01995 1.69818 A38 1.78137 -0.00119 0.00000 -0.01608 -0.01599 1.76537 A39 2.08584 -0.00122 0.00000 0.00616 0.00605 2.09189 A40 1.85828 0.00161 0.00000 0.00709 0.00709 1.86537 A41 1.55662 0.00052 0.00000 -0.00204 -0.00196 1.55465 A42 1.87193 -0.00014 0.00000 -0.00855 -0.00869 1.86324 A43 2.20833 -0.00013 0.00000 0.00049 0.00025 2.20858 A44 1.70352 -0.00178 0.00000 0.00432 0.00441 1.70793 A45 1.86009 0.00404 0.00000 0.01249 0.01238 1.87246 A46 2.13058 -0.00317 0.00000 -0.02617 -0.02661 2.10397 A47 1.87177 -0.00048 0.00000 0.01132 0.01104 1.88282 A48 1.54627 0.00122 0.00000 0.02840 0.02876 1.57503 A49 2.20443 -0.00074 0.00000 -0.00826 -0.00902 2.19541 D1 0.00578 -0.00007 0.00000 -0.04856 -0.04852 -0.04274 D2 2.98249 -0.00007 0.00000 -0.02823 -0.02820 2.95428 D3 -2.96169 -0.00045 0.00000 -0.04023 -0.04016 -3.00185 D4 0.01502 -0.00046 0.00000 -0.01990 -0.01984 -0.00482 D5 2.70486 -0.00025 0.00000 0.01664 0.01666 2.72152 D6 -0.06695 0.00038 0.00000 0.05464 0.05469 -0.01226 D7 -1.78433 0.00008 0.00000 0.03089 0.03089 -1.75344 D8 -0.61195 0.00023 0.00000 0.00901 0.00903 -0.60292 D9 2.89943 0.00086 0.00000 0.04701 0.04706 2.94648 D10 1.18205 0.00056 0.00000 0.02326 0.02326 1.20530 D11 0.59502 -0.00015 0.00000 0.00373 0.00374 0.59876 D12 -2.95182 -0.00052 0.00000 -0.00132 -0.00134 -2.95317 D13 -1.20380 0.00042 0.00000 0.01512 0.01514 -1.18866 D14 -2.71158 -0.00014 0.00000 0.02366 0.02371 -2.68787 D15 0.02477 -0.00051 0.00000 0.01861 0.01863 0.04339 D16 1.77279 0.00043 0.00000 0.03505 0.03511 1.80790 D17 2.02864 -0.00022 0.00000 -0.03390 -0.03390 1.99474 D18 -0.00512 -0.00005 0.00000 -0.04023 -0.04024 -0.04536 D19 -2.08546 -0.00017 0.00000 -0.04048 -0.04053 -2.12599 D20 -0.00666 0.00042 0.00000 -0.02608 -0.02608 -0.03274 D21 -2.04042 0.00059 0.00000 -0.03241 -0.03242 -2.07284 D22 2.16243 0.00048 0.00000 -0.03265 -0.03271 2.12972 D23 -2.16822 0.00001 0.00000 -0.02308 -0.02304 -2.19126 D24 2.08120 0.00018 0.00000 -0.02941 -0.02938 2.05182 D25 0.00087 0.00007 0.00000 -0.02966 -0.02967 -0.02880 D26 1.52796 -0.00015 0.00000 0.03279 0.03280 1.56076 D27 -1.21646 0.00019 0.00000 0.03377 0.03375 -1.18271 D28 -3.00049 -0.00011 0.00000 0.01472 0.01465 -2.98584 D29 -2.73418 -0.00031 0.00000 0.02812 0.02815 -2.70603 D30 0.80459 0.00004 0.00000 0.02910 0.02910 0.83369 D31 -0.97944 -0.00026 0.00000 0.01006 0.01000 -0.96945 D32 -0.57399 -0.00025 0.00000 0.01997 0.01993 -0.55406 D33 2.96478 0.00010 0.00000 0.02095 0.02088 2.98566 D34 1.18075 -0.00020 0.00000 0.00191 0.00178 1.18253 D35 0.57890 -0.00005 0.00000 0.01702 0.01700 0.59590 D36 -2.91599 -0.00085 0.00000 -0.01788 -0.01773 -2.93372 D37 -1.13536 -0.00053 0.00000 0.00916 0.00928 -1.12607 D38 2.74161 0.00043 0.00000 0.01834 0.01825 2.75986 D39 -0.75328 -0.00037 0.00000 -0.01656 -0.01648 -0.76976 D40 1.02735 -0.00005 0.00000 0.01048 0.01053 1.03789 D41 -1.52340 0.00030 0.00000 0.01762 0.01754 -1.50586 D42 1.26490 -0.00051 0.00000 -0.01728 -0.01720 1.24770 D43 3.04553 -0.00019 0.00000 0.00976 0.00982 3.05535 D44 3.08436 0.00037 0.00000 0.04872 0.04900 3.13336 D45 -0.04081 0.00037 0.00000 0.03612 0.03614 -0.00467 D46 -3.09583 -0.00049 0.00000 -0.04174 -0.04177 -3.13761 D47 0.03897 -0.00034 0.00000 -0.03387 -0.03389 0.00507 D48 -1.93299 -0.00022 0.00000 -0.01121 -0.01099 -1.94398 D49 2.67489 0.00020 0.00000 -0.00099 -0.00077 2.67412 D50 0.02704 -0.00029 0.00000 -0.02467 -0.02459 0.00245 D51 1.22967 -0.00037 0.00000 -0.02768 -0.02756 1.20211 D52 -0.44563 0.00005 0.00000 -0.01746 -0.01734 -0.46297 D53 -3.09348 -0.00044 0.00000 -0.04114 -0.04116 -3.13465 D54 1.90833 -0.00004 0.00000 0.03513 0.03522 1.94355 D55 -0.02195 0.00010 0.00000 0.01821 0.01839 -0.00356 D56 -2.74957 -0.00025 0.00000 0.06734 0.06725 -2.68233 D57 -1.24188 0.00016 0.00000 0.04518 0.04520 -1.19668 D58 3.11103 0.00031 0.00000 0.02826 0.02837 3.13940 D59 0.38341 -0.00005 0.00000 0.07739 0.07723 0.46063 D60 2.90948 0.00160 0.00000 0.02795 0.02795 2.93744 D61 -1.27848 0.00034 0.00000 0.03207 0.03209 -1.24639 D62 0.95969 0.00037 0.00000 0.02988 0.02970 0.98938 D63 0.78678 0.00289 0.00000 0.03193 0.03194 0.81871 D64 2.88200 0.00162 0.00000 0.03606 0.03607 2.91807 D65 -1.16302 0.00165 0.00000 0.03387 0.03368 -1.12934 D66 -1.28281 0.00237 0.00000 0.03727 0.03727 -1.24554 D67 0.81241 0.00110 0.00000 0.04140 0.04140 0.85382 D68 3.05058 0.00113 0.00000 0.03920 0.03901 3.08959 D69 -3.02993 -0.00307 0.00000 0.00457 0.00469 -3.02524 D70 -1.10925 0.00049 0.00000 0.02256 0.02270 -1.08654 D71 1.12079 0.00006 0.00000 0.02673 0.02690 1.14769 D72 -0.92244 -0.00350 0.00000 0.00385 0.00391 -0.91854 D73 0.99824 0.00007 0.00000 0.02185 0.02192 1.02016 D74 -3.05491 -0.00037 0.00000 0.02602 0.02612 -3.02879 D75 1.13710 -0.00277 0.00000 0.00323 0.00333 1.14043 D76 3.05779 0.00079 0.00000 0.02123 0.02134 3.07913 D77 -0.99536 0.00036 0.00000 0.02540 0.02554 -0.96983 D78 -0.00267 -0.00004 0.00000 0.00307 0.00332 0.00065 D79 -1.81270 0.00054 0.00000 -0.01097 -0.01095 -1.82366 D80 2.70222 -0.00034 0.00000 -0.05395 -0.05381 2.64841 D81 1.89392 -0.00075 0.00000 -0.01558 -0.01531 1.87861 D82 0.08389 -0.00017 0.00000 -0.02962 -0.02958 0.05431 D83 -1.68437 -0.00105 0.00000 -0.07260 -0.07244 -1.75681 D84 -2.60528 -0.00023 0.00000 -0.02511 -0.02495 -2.63023 D85 1.86787 0.00035 0.00000 -0.03916 -0.03922 1.82866 D86 0.09961 -0.00053 0.00000 -0.08214 -0.08207 0.01754 Item Value Threshold Converged? Maximum Force 0.022727 0.000450 NO RMS Force 0.002440 0.000300 NO Maximum Displacement 0.084890 0.001800 NO RMS Displacement 0.024916 0.001200 NO Predicted change in Energy=-1.581198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.109333 2.254599 -0.717746 2 1 0 -5.297069 3.224100 -1.201199 3 6 0 -4.366957 2.182912 0.462053 4 1 0 -3.926792 3.089467 0.901195 5 6 0 -4.391838 -0.318112 0.409114 6 1 0 -3.330813 -0.619207 0.184980 7 1 0 -4.817976 -1.130979 1.059438 8 6 0 -5.181449 -0.233873 -0.889738 9 1 0 -5.980719 -1.023768 -0.908861 10 1 0 -4.492321 -0.447907 -1.754260 11 8 0 -7.564350 -0.946260 1.334061 12 6 0 -6.695133 -0.272139 2.226565 13 6 0 -7.881938 -0.060045 0.286541 14 8 0 -6.328226 -0.904717 3.204908 15 8 0 -8.633706 -0.485720 -0.577202 16 6 0 -4.349700 0.972863 1.153280 17 1 0 -3.924935 0.936712 2.169973 18 6 0 -5.784341 1.107503 -1.135909 19 1 0 -6.525761 1.155951 -1.950404 20 6 0 -6.448110 1.103353 1.713360 21 1 0 -6.194084 1.906186 2.409531 22 6 0 -7.181332 1.231285 0.515700 23 1 0 -7.585516 2.162141 0.110132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099501 0.000000 3 C 1.395775 2.171541 0.000000 4 H 2.171722 2.513134 1.099288 0.000000 5 C 2.898872 3.994974 2.501707 3.474191 0.000000 6 H 3.498116 4.534166 3.000372 3.823928 1.125464 7 H 3.834764 4.930185 3.397375 4.316413 1.124841 8 C 2.495451 3.473896 2.886449 3.978215 1.522367 9 H 3.397577 4.312449 3.842711 4.941014 2.181640 10 H 2.959494 3.799622 3.442232 4.459179 2.169592 11 O 4.525762 5.381450 4.558008 5.450348 3.363766 12 C 4.191436 5.091938 3.815911 4.552001 2.934349 13 C 3.748801 4.436274 4.173338 5.093172 3.501774 14 O 5.182104 6.125700 4.572011 5.198797 3.451111 15 O 4.466577 5.028448 5.138754 6.092837 4.358252 16 C 2.391784 3.392513 1.393668 2.173111 1.490696 17 H 3.388001 4.298802 2.159951 2.498831 2.212059 18 C 1.395107 2.172942 2.391436 3.395359 2.521614 19 H 2.175486 2.519570 3.396326 4.315639 3.506253 20 C 3.004658 3.783797 2.657520 3.310786 2.819551 21 H 3.328354 3.947013 2.684705 2.969149 3.492457 22 C 2.619492 3.235660 2.971393 3.767423 3.192689 23 H 2.612549 2.843297 3.237808 3.856420 4.054704 6 7 8 9 10 6 H 0.000000 7 H 1.799512 0.000000 8 C 2.174478 2.176281 0.000000 9 H 2.895195 2.288595 1.123891 0.000000 10 H 2.266957 2.913680 1.126101 1.806001 0.000000 11 O 4.398884 2.766244 3.336314 2.746743 4.384454 12 C 3.950591 2.371394 3.464685 3.302458 4.553046 13 C 4.586471 3.336485 2.950676 2.443846 3.975526 14 O 4.264501 2.633456 4.304795 4.130138 5.307784 15 O 5.359050 4.201755 3.475512 2.727240 4.305573 16 C 2.123776 2.157369 2.514347 3.301391 3.239246 17 H 2.591151 2.511206 3.508694 4.189147 4.199845 18 C 3.278120 3.280886 1.491096 2.152308 2.114467 19 H 4.233053 4.147978 2.205402 2.476500 2.597250 20 C 3.875655 2.842040 3.188844 3.408686 4.272692 21 H 4.418660 3.597331 4.060845 4.431916 5.076899 22 C 4.284879 3.385468 2.849820 2.925083 3.899125 23 H 5.083699 4.405122 3.538384 3.709951 4.456025 11 12 13 14 15 11 O 0.000000 12 C 1.416524 0.000000 13 C 1.408381 2.284115 0.000000 14 O 2.242721 1.221447 3.412383 0.000000 15 O 2.237978 3.415376 1.221641 4.449175 0.000000 16 C 3.748291 2.864092 3.780851 3.413070 4.845074 17 H 4.182066 3.022998 4.494298 3.199650 5.634076 18 C 3.672483 3.746890 2.790421 4.815344 3.312008 19 H 4.035550 4.417600 2.884750 5.555413 3.004031 20 C 2.364481 1.488750 2.333489 2.504283 3.542409 21 H 3.342262 2.242683 3.349926 2.924345 4.538012 22 C 2.357567 2.328891 1.486908 3.538664 2.500387 23 H 3.340750 3.346310 2.248799 4.534759 2.929556 16 17 18 19 20 16 C 0.000000 17 H 1.102451 0.000000 18 C 2.704941 3.796764 0.000000 19 H 3.794946 4.877486 1.102475 0.000000 20 C 2.175785 2.569567 2.925567 3.664964 0.000000 21 H 2.418886 2.479174 3.657312 4.436428 1.092577 22 C 2.914005 3.664357 2.166730 2.552864 1.410096 23 H 3.601811 4.375440 2.430867 2.526124 2.232726 21 22 23 21 H 0.000000 22 C 2.239810 0.000000 23 H 2.699785 1.092860 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 -2.290648 0.743786 -0.639370 2 1 0 -2.873762 1.338994 -1.356731 3 6 0 -2.324638 -0.650904 -0.682670 4 1 0 -2.965488 -1.171940 -1.408111 5 6 0 -0.967555 -0.819542 1.412188 6 1 0 -1.675640 -1.217124 2.191427 7 1 0 0.049731 -1.217733 1.680217 8 6 0 -0.953420 0.701767 1.467128 9 1 0 0.057333 1.067977 1.794848 10 1 0 -1.692123 1.049190 2.242834 11 8 0 2.083152 0.015621 0.267367 12 6 0 1.434718 -1.135745 -0.242957 13 6 0 1.414376 1.148268 -0.236007 14 8 0 1.901439 -2.213003 0.094119 15 8 0 1.852727 2.235888 0.106541 16 6 0 -1.401630 -1.353488 0.089820 17 1 0 -1.286460 -2.439650 -0.059803 18 6 0 -1.337534 1.349189 0.180011 19 1 0 -1.144841 2.432683 0.113952 20 6 0 0.298548 -0.707959 -1.104637 21 1 0 -0.045485 -1.357330 -1.913143 22 6 0 0.288032 0.702083 -1.098076 23 1 0 -0.083296 1.342168 -1.902283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177369 0.8820398 0.6754660 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5081940057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006671 0.001352 0.001242 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500916093286E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9989 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 -0.001723926 -0.000300839 -0.000458529 2 1 0.000579676 -0.000042476 -0.000343050 3 6 0.001444089 -0.000526600 -0.001164132 4 1 -0.000884616 0.000200679 0.000539152 5 6 -0.001652829 0.001184362 0.000376343 6 1 0.000013687 0.000478584 -0.000280808 7 1 0.001020401 0.000186589 0.000054004 8 6 0.000060931 0.001322696 -0.000377007 9 1 0.000334008 -0.000180684 0.000091783 10 1 -0.000277180 -0.000647025 -0.000064325 11 8 0.003133511 0.001377194 0.003057147 12 6 -0.001973283 -0.002101732 -0.001168239 13 6 -0.000859934 -0.000811833 -0.000023213 14 8 -0.001826052 0.001091035 -0.003151695 15 8 0.001127357 0.000097404 0.001885097 16 6 0.001335506 -0.000902763 0.001840537 17 1 -0.000331033 -0.001510253 0.000210342 18 6 0.000315168 0.000253140 0.000032401 19 1 0.000196958 0.000295036 -0.000072083 20 6 -0.000007633 -0.000790419 -0.000436224 21 1 -0.000093028 0.000514546 -0.000698352 22 6 0.000187077 0.000963312 0.000181841 23 1 -0.000118856 -0.000149952 -0.000030993 ------------------------------------------------------------------- Cartesian Forces: Max 0.003151695 RMS 0.001073564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005191589 RMS 0.000671490 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09534 0.00082 0.00476 0.00817 0.01033 Eigenvalues --- 0.01113 0.01233 0.01461 0.01761 0.02388 Eigenvalues --- 0.02855 0.02958 0.03175 0.03334 0.03667 Eigenvalues --- 0.03904 0.04079 0.04177 0.04631 0.04951 Eigenvalues --- 0.05749 0.05942 0.06249 0.06530 0.07091 Eigenvalues --- 0.07690 0.08215 0.08960 0.09321 0.10160 Eigenvalues --- 0.10827 0.11011 0.11355 0.14302 0.14864 Eigenvalues --- 0.16234 0.17752 0.20235 0.25274 0.30342 Eigenvalues --- 0.32345 0.32542 0.33740 0.36001 0.36675 Eigenvalues --- 0.37679 0.39391 0.40109 0.40511 0.40862 Eigenvalues --- 0.42134 0.43080 0.43095 0.45583 0.47590 Eigenvalues --- 0.48840 0.49381 0.61037 0.67482 0.72678 Eigenvalues --- 0.95188 1.01226 1.06603 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 -0.61562 -0.48222 -0.21563 0.15104 0.14778 D59 D8 D49 D56 D52 1 0.14473 -0.13458 -0.13359 0.12935 -0.12909 RFO step: Lambda0=6.822317685D-06 Lambda=-5.21955781D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04255961 RMS(Int)= 0.00066847 Iteration 2 RMS(Cart)= 0.00086332 RMS(Int)= 0.00022807 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00022807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00001 0.00000 0.00006 0.00006 2.07782 R2 2.63763 0.00099 0.00000 0.00120 0.00112 2.63875 R3 2.63637 -0.00079 0.00000 -0.00043 -0.00041 2.63596 R4 2.07735 0.00003 0.00000 0.00061 0.00061 2.07796 R5 2.63365 0.00066 0.00000 0.00433 0.00425 2.63790 R6 2.12682 -0.00006 0.00000 0.00049 0.00049 2.12731 R7 2.12564 -0.00049 0.00000 0.00046 0.00046 2.12611 R8 2.87686 0.00015 0.00000 -0.00108 -0.00088 2.87597 R9 2.81701 -0.00166 0.00000 -0.00402 -0.00386 2.81314 R10 2.12385 -0.00011 0.00000 0.00016 0.00016 2.12401 R11 2.12802 0.00000 0.00000 0.00022 0.00022 2.12825 R12 2.81776 -0.00034 0.00000 -0.00478 -0.00477 2.81299 R13 2.67684 -0.00519 0.00000 -0.01768 -0.01767 2.65917 R14 2.66145 -0.00071 0.00000 0.00108 0.00112 2.66257 R15 2.30820 -0.00364 0.00000 -0.00225 -0.00225 2.30595 R16 2.81333 -0.00039 0.00000 -0.00207 -0.00210 2.81123 R17 2.30857 -0.00206 0.00000 -0.00331 -0.00331 2.30525 R18 2.80985 0.00044 0.00000 0.00290 0.00291 2.81276 R19 2.08333 0.00012 0.00000 0.00012 0.00012 2.08345 R20 4.11164 0.00004 0.00000 -0.02588 -0.02593 4.08570 R21 2.08338 -0.00007 0.00000 -0.00042 -0.00042 2.08296 R22 4.09453 0.00038 0.00000 0.00690 0.00688 4.10141 R23 2.06467 -0.00009 0.00000 0.00013 0.00013 2.06480 R24 2.66470 -0.00082 0.00000 0.00261 0.00246 2.66715 R25 2.06521 -0.00007 0.00000 -0.00034 -0.00034 2.06486 A1 2.10339 0.00005 0.00000 -0.00126 -0.00131 2.10208 A2 2.10668 0.00022 0.00000 -0.00006 -0.00004 2.10664 A3 2.05835 -0.00023 0.00000 0.00140 0.00140 2.05975 A4 2.10398 -0.00012 0.00000 -0.00245 -0.00245 2.10153 A5 2.06055 0.00027 0.00000 0.00340 0.00326 2.06381 A6 2.10939 -0.00020 0.00000 -0.00288 -0.00286 2.10654 A7 1.85351 0.00002 0.00000 0.00234 0.00233 1.85583 A8 1.91120 -0.00012 0.00000 -0.00398 -0.00380 1.90740 A9 1.88016 -0.00026 0.00000 -0.00387 -0.00389 1.87627 A10 1.91426 0.00013 0.00000 0.00327 0.00315 1.91741 A11 1.92615 -0.00034 0.00000 -0.00595 -0.00591 1.92024 A12 1.97431 0.00053 0.00000 0.00770 0.00766 1.98197 A13 1.92249 -0.00041 0.00000 -0.00539 -0.00539 1.91710 A14 1.90400 0.00014 0.00000 0.00335 0.00347 1.90747 A15 1.98269 0.00011 0.00000 -0.00065 -0.00088 1.98181 A16 1.86352 -0.00021 0.00000 -0.00813 -0.00817 1.85535 A17 1.91973 0.00028 0.00000 0.00474 0.00478 1.92451 A18 1.86677 0.00009 0.00000 0.00590 0.00599 1.87276 A19 1.88341 -0.00010 0.00000 -0.00002 -0.00009 1.88331 A20 2.02921 -0.00196 0.00000 -0.00384 -0.00379 2.02542 A21 1.90108 0.00140 0.00000 0.00455 0.00445 1.90553 A22 2.35289 0.00056 0.00000 -0.00070 -0.00065 2.35223 A23 2.03240 -0.00099 0.00000 -0.00970 -0.00970 2.02270 A24 1.90244 0.00023 0.00000 0.00164 0.00158 1.90402 A25 2.34834 0.00076 0.00000 0.00805 0.00806 2.35641 A26 2.09899 -0.00063 0.00000 -0.00806 -0.00798 2.09101 A27 2.08362 0.00087 0.00000 0.01450 0.01446 2.09808 A28 1.63450 -0.00048 0.00000 -0.00966 -0.00976 1.62474 A29 2.02959 -0.00020 0.00000 -0.00732 -0.00732 2.02227 A30 1.72458 0.00021 0.00000 0.00665 0.00624 1.73083 A31 1.70739 0.00020 0.00000 0.00590 0.00632 1.71371 A32 2.08812 -0.00016 0.00000 -0.00211 -0.00201 2.08611 A33 2.10679 0.00003 0.00000 -0.00309 -0.00325 2.10354 A34 1.60731 -0.00010 0.00000 0.01253 0.01239 1.61969 A35 2.01907 0.00009 0.00000 0.00507 0.00517 2.02424 A36 1.75813 0.00003 0.00000 -0.01712 -0.01744 1.74068 A37 1.69818 0.00016 0.00000 0.00415 0.00453 1.70271 A38 1.76537 0.00013 0.00000 -0.02119 -0.02086 1.74451 A39 2.09189 0.00037 0.00000 0.01056 0.01050 2.10240 A40 1.86537 -0.00043 0.00000 0.00050 0.00061 1.86598 A41 1.55465 -0.00023 0.00000 0.01176 0.01236 1.56701 A42 1.86324 0.00044 0.00000 0.01063 0.00971 1.87295 A43 2.20858 -0.00008 0.00000 -0.01269 -0.01268 2.19591 A44 1.70793 0.00070 0.00000 0.03447 0.03508 1.74301 A45 1.87246 -0.00110 0.00000 -0.00658 -0.00673 1.86573 A46 2.10397 0.00050 0.00000 -0.00367 -0.00376 2.10021 A47 1.88282 0.00001 0.00000 -0.00332 -0.00432 1.87850 A48 1.57503 -0.00026 0.00000 -0.01104 -0.01073 1.56430 A49 2.19541 0.00046 0.00000 0.00205 0.00221 2.19762 D1 -0.04274 0.00056 0.00000 0.00019 0.00015 -0.04259 D2 2.95428 0.00014 0.00000 -0.01495 -0.01518 2.93910 D3 -3.00185 0.00033 0.00000 -0.00030 -0.00012 -3.00197 D4 -0.00482 -0.00009 0.00000 -0.01543 -0.01546 -0.02028 D5 2.72152 -0.00017 0.00000 0.00834 0.00845 2.72997 D6 -0.01226 -0.00008 0.00000 0.00755 0.00751 -0.00475 D7 -1.75344 -0.00022 0.00000 -0.00451 -0.00485 -1.75829 D8 -0.60292 0.00005 0.00000 0.00869 0.00859 -0.59433 D9 2.94648 0.00013 0.00000 0.00791 0.00765 2.95414 D10 1.20530 0.00000 0.00000 -0.00415 -0.00471 1.20059 D11 0.59876 0.00001 0.00000 0.00234 0.00241 0.60117 D12 -2.95317 0.00008 0.00000 -0.00172 -0.00157 -2.95473 D13 -1.18866 0.00018 0.00000 0.00201 0.00250 -1.18616 D14 -2.68787 -0.00041 0.00000 -0.01280 -0.01293 -2.70080 D15 0.04339 -0.00034 0.00000 -0.01687 -0.01691 0.02648 D16 1.80790 -0.00023 0.00000 -0.01314 -0.01284 1.79506 D17 1.99474 -0.00004 0.00000 -0.01492 -0.01492 1.97982 D18 -0.04536 0.00037 0.00000 -0.00396 -0.00399 -0.04935 D19 -2.12599 0.00009 0.00000 -0.01333 -0.01344 -2.13942 D20 -0.03274 -0.00006 0.00000 -0.01734 -0.01733 -0.05007 D21 -2.07284 0.00035 0.00000 -0.00637 -0.00640 -2.07925 D22 2.12972 0.00007 0.00000 -0.01575 -0.01585 2.11387 D23 -2.19126 -0.00010 0.00000 -0.01756 -0.01751 -2.20877 D24 2.05182 0.00031 0.00000 -0.00659 -0.00658 2.04524 D25 -0.02880 0.00003 0.00000 -0.01597 -0.01603 -0.04483 D26 1.56076 0.00010 0.00000 0.01082 0.01090 1.57166 D27 -1.18271 -0.00022 0.00000 0.00979 0.00974 -1.17296 D28 -2.98584 -0.00051 0.00000 0.00142 0.00115 -2.98469 D29 -2.70603 -0.00020 0.00000 0.00827 0.00838 -2.69765 D30 0.83369 -0.00052 0.00000 0.00724 0.00722 0.84090 D31 -0.96945 -0.00081 0.00000 -0.00113 -0.00137 -0.97082 D32 -0.55406 0.00010 0.00000 0.01363 0.01356 -0.54050 D33 2.98566 -0.00022 0.00000 0.01261 0.01240 2.99806 D34 1.18253 -0.00051 0.00000 0.00423 0.00381 1.18634 D35 0.59590 0.00021 0.00000 0.00797 0.00798 0.60388 D36 -2.93372 0.00013 0.00000 0.00696 0.00706 -2.92666 D37 -1.12607 0.00036 0.00000 0.00407 0.00439 -1.12168 D38 2.75986 -0.00003 0.00000 0.00406 0.00393 2.76379 D39 -0.76976 -0.00012 0.00000 0.00305 0.00301 -0.76675 D40 1.03789 0.00012 0.00000 0.00016 0.00034 1.03823 D41 -1.50586 -0.00009 0.00000 0.00013 0.00004 -1.50582 D42 1.24770 -0.00017 0.00000 -0.00087 -0.00088 1.24682 D43 3.05535 0.00006 0.00000 -0.00376 -0.00355 3.05180 D44 3.13336 -0.00031 0.00000 0.01311 0.01345 -3.13638 D45 -0.00467 -0.00023 0.00000 0.00977 0.01000 0.00533 D46 -3.13761 0.00018 0.00000 -0.02908 -0.02939 3.11619 D47 0.00507 0.00023 0.00000 -0.02004 -0.02033 -0.01526 D48 -1.94398 -0.00025 0.00000 0.00145 0.00216 -1.94182 D49 2.67412 -0.00015 0.00000 -0.00249 -0.00245 2.67167 D50 0.00245 0.00014 0.00000 0.00471 0.00462 0.00707 D51 1.20211 -0.00014 0.00000 -0.00277 -0.00219 1.19992 D52 -0.46297 -0.00004 0.00000 -0.00671 -0.00680 -0.46978 D53 -3.13465 0.00025 0.00000 0.00049 0.00027 -3.13438 D54 1.94355 -0.00015 0.00000 0.03117 0.03043 1.97398 D55 -0.00356 -0.00014 0.00000 0.02314 0.02328 0.01972 D56 -2.68233 0.00006 0.00000 0.03832 0.03819 -2.64414 D57 -1.19668 -0.00010 0.00000 0.04255 0.04197 -1.15470 D58 3.13940 -0.00008 0.00000 0.03452 0.03482 -3.10896 D59 0.46063 0.00011 0.00000 0.04970 0.04973 0.51036 D60 2.93744 -0.00043 0.00000 0.05181 0.05180 2.98924 D61 -1.24639 -0.00009 0.00000 0.06315 0.06308 -1.18331 D62 0.98938 -0.00016 0.00000 0.05626 0.05641 1.04580 D63 0.81871 0.00028 0.00000 0.06109 0.06111 0.87982 D64 2.91807 0.00063 0.00000 0.07242 0.07239 2.99046 D65 -1.12934 0.00056 0.00000 0.06553 0.06572 -1.06362 D66 -1.24554 0.00039 0.00000 0.06563 0.06559 -1.17995 D67 0.85382 0.00074 0.00000 0.07697 0.07687 0.93069 D68 3.08959 0.00067 0.00000 0.07008 0.07021 -3.12339 D69 -3.02524 0.00069 0.00000 0.05848 0.05839 -2.96685 D70 -1.08654 -0.00023 0.00000 0.06418 0.06398 -1.02257 D71 1.14769 0.00017 0.00000 0.06098 0.06094 1.20863 D72 -0.91854 0.00051 0.00000 0.05669 0.05651 -0.86203 D73 1.02016 -0.00041 0.00000 0.06239 0.06209 1.08225 D74 -3.02879 -0.00002 0.00000 0.05919 0.05906 -2.96974 D75 1.14043 0.00066 0.00000 0.05896 0.05890 1.19933 D76 3.07913 -0.00026 0.00000 0.06467 0.06448 -3.13958 D77 -0.96983 0.00014 0.00000 0.06147 0.06144 -0.90838 D78 0.00065 0.00000 0.00000 -0.01646 -0.01648 -0.01583 D79 -1.82366 -0.00033 0.00000 -0.05121 -0.05142 -1.87508 D80 2.64841 -0.00023 0.00000 -0.03480 -0.03470 2.61371 D81 1.87861 0.00015 0.00000 -0.03566 -0.03567 1.84294 D82 0.05431 -0.00019 0.00000 -0.07040 -0.07062 -0.01631 D83 -1.75681 -0.00008 0.00000 -0.05399 -0.05390 -1.81071 D84 -2.63023 0.00017 0.00000 -0.01719 -0.01735 -2.64758 D85 1.82866 -0.00017 0.00000 -0.05193 -0.05230 1.77635 D86 0.01754 -0.00006 0.00000 -0.03552 -0.03558 -0.01804 Item Value Threshold Converged? Maximum Force 0.005192 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.207960 0.001800 NO RMS Displacement 0.042557 0.001200 NO Predicted change in Energy=-2.843613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.092820 2.269490 -0.701713 2 1 0 -5.270595 3.251353 -1.163575 3 6 0 -4.355780 2.166476 0.479810 4 1 0 -3.911862 3.061722 0.938732 5 6 0 -4.423884 -0.327096 0.390562 6 1 0 -3.365272 -0.645153 0.177415 7 1 0 -4.876196 -1.138326 1.025495 8 6 0 -5.187455 -0.210661 -0.920765 9 1 0 -5.989044 -0.997218 -0.966614 10 1 0 -4.488421 -0.421282 -1.778296 11 8 0 -7.543366 -0.944658 1.400543 12 6 0 -6.686085 -0.232047 2.259259 13 6 0 -7.859392 -0.107970 0.311835 14 8 0 -6.312492 -0.826221 3.257466 15 8 0 -8.579674 -0.595768 -0.543369 16 6 0 -4.362633 0.946696 1.158536 17 1 0 -3.943292 0.875442 2.175699 18 6 0 -5.774709 1.137946 -1.149317 19 1 0 -6.505825 1.213342 -1.970750 20 6 0 -6.448895 1.124806 1.697328 21 1 0 -6.203197 1.961686 2.355463 22 6 0 -7.187084 1.206993 0.497177 23 1 0 -7.624425 2.114791 0.074590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099534 0.000000 3 C 1.396366 2.171303 0.000000 4 H 2.171026 2.510340 1.099608 0.000000 5 C 2.895306 3.992187 2.496097 3.470842 0.000000 6 H 3.500347 4.539963 2.996299 3.823518 1.125722 7 H 3.826667 4.921063 3.389737 4.310205 1.125087 8 C 2.491603 3.471514 2.881679 3.974086 1.521899 9 H 3.397760 4.313389 3.843001 4.941663 2.177320 10 H 2.960504 3.804987 3.437024 4.454883 2.171861 11 O 4.555809 5.417259 4.548363 5.426986 3.336557 12 C 4.190886 5.084631 3.788096 4.504333 2.935748 13 C 3.785962 4.490407 4.180504 5.101268 3.443390 14 O 5.171665 6.103913 4.527729 5.124027 3.469165 15 O 4.515852 5.112240 5.149579 6.112473 4.267904 16 C 2.396556 3.395296 1.395915 2.173671 1.488651 17 H 3.397687 4.307834 2.170934 2.512150 2.205397 18 C 1.394888 2.172745 2.392758 3.395742 2.518393 19 H 2.173128 2.516111 3.396528 4.313958 3.504742 20 C 2.984063 3.754378 2.636012 3.280800 2.813597 21 H 3.267109 3.862204 2.640637 2.909884 3.502187 22 C 2.636698 3.257366 2.989514 3.789732 3.162289 23 H 2.652470 2.892290 3.294073 3.927664 4.038083 6 7 8 9 10 6 H 0.000000 7 H 1.801485 0.000000 8 C 2.171436 2.178388 0.000000 9 H 2.883909 2.286229 1.123975 0.000000 10 H 2.266360 2.919892 1.126219 1.800667 0.000000 11 O 4.363738 2.700364 3.387852 2.832334 4.439778 12 C 3.941132 2.370488 3.515523 3.387863 4.600803 13 C 4.528106 3.235800 2.944333 2.433803 3.978725 14 O 4.266802 2.672461 4.370611 4.239895 5.371230 15 O 5.264214 4.058504 3.434805 2.655496 4.277130 16 C 2.119271 2.151456 2.518591 3.307610 3.242248 17 H 2.576714 2.499707 3.509366 4.191192 4.196753 18 C 3.277964 3.273920 1.488572 2.153659 2.116919 19 H 4.234582 4.142887 2.206434 2.482322 2.603642 20 C 3.866733 2.836637 3.198299 3.436719 4.279464 21 H 4.426434 3.624889 4.060111 4.453895 5.070203 22 C 4.258983 3.334643 2.831752 2.904571 3.887395 23 H 5.076243 4.363457 3.512447 3.666494 4.438398 11 12 13 14 15 11 O 0.000000 12 C 1.407174 0.000000 13 C 1.408974 2.276951 0.000000 14 O 2.230972 1.220259 3.403752 0.000000 15 O 2.230349 3.401867 1.219888 4.431655 0.000000 16 C 3.708483 2.828330 3.749206 3.369078 4.801990 17 H 4.107817 2.959125 4.447125 3.111107 5.572595 18 C 3.737268 3.784954 2.834285 4.854575 3.352724 19 H 4.135102 4.473770 2.964490 5.615286 3.100184 20 C 2.359794 1.487641 2.329985 2.501828 3.538547 21 H 3.339874 2.248310 3.347070 2.932231 4.537779 22 C 2.360638 2.329543 1.488448 3.538088 2.504394 23 H 3.335409 3.340794 2.247701 4.527849 2.939643 16 17 18 19 20 16 C 0.000000 17 H 1.102517 0.000000 18 C 2.712328 3.805092 0.000000 19 H 3.802210 4.886081 1.102255 0.000000 20 C 2.162061 2.563019 2.925421 3.669588 0.000000 21 H 2.418784 2.513844 3.625691 4.400878 1.092647 22 C 2.912503 3.667363 2.170372 2.560238 1.411397 23 H 3.630244 4.416037 2.423556 2.499459 2.234999 21 22 23 21 H 0.000000 22 C 2.234015 0.000000 23 H 2.691786 1.092677 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 -2.326952 0.634834 -0.678321 2 1 0 -2.933639 1.155189 -1.433395 3 6 0 -2.296360 -0.760502 -0.634295 4 1 0 -2.909784 -1.352846 -1.328540 5 6 0 -0.920790 -0.737175 1.448435 6 1 0 -1.599696 -1.128735 2.256530 7 1 0 0.119940 -1.064289 1.723570 8 6 0 -0.995078 0.782684 1.422236 9 1 0 -0.007260 1.218372 1.734828 10 1 0 -1.749230 1.131474 2.182478 11 8 0 2.093824 0.037957 0.246815 12 6 0 1.453611 -1.118646 -0.235404 13 6 0 1.398333 1.157580 -0.251124 14 8 0 1.936288 -2.183487 0.114121 15 8 0 1.818406 2.246587 0.103456 16 6 0 -1.333949 -1.375227 0.168486 17 1 0 -1.162284 -2.461835 0.095288 18 6 0 -1.408096 1.335301 0.103193 19 1 0 -1.274024 2.421395 -0.028683 20 6 0 0.300290 -0.720071 -1.086323 21 1 0 -0.053430 -1.378264 -1.883532 22 6 0 0.273966 0.690920 -1.107572 23 1 0 -0.088590 1.312899 -1.929545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239049 0.8813028 0.6754104 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7337583887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.016988 -0.000773 -0.011008 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502521226683E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 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 -0.000345629 0.000044285 0.001551299 2 1 0.000856475 -0.000125961 -0.000476479 3 6 0.000278489 0.000350462 -0.000604316 4 1 -0.000486417 0.000025000 0.000260692 5 6 0.000012872 -0.001062555 -0.000118065 6 1 0.000044999 -0.000009214 -0.000196764 7 1 0.000956192 -0.000244227 -0.000515640 8 6 0.000296438 -0.000996323 -0.000235860 9 1 -0.000213497 0.000013381 -0.000152203 10 1 0.000105500 -0.000058518 0.000102990 11 8 0.000007010 -0.001233215 -0.000786427 12 6 0.000503387 0.000707445 0.001548523 13 6 0.000545822 0.000718212 -0.000110434 14 8 0.000331500 -0.000392988 0.001321172 15 8 -0.001683882 -0.000011760 -0.001152549 16 6 -0.000522613 0.001170305 -0.000111981 17 1 -0.000369496 -0.000141726 0.000065822 18 6 -0.001466125 0.000373700 0.001025994 19 1 0.000047405 -0.000032144 0.000030959 20 6 0.000892582 0.001136207 -0.000412257 21 1 -0.000311849 -0.000021643 0.000287521 22 6 0.000316357 -0.000175189 -0.001229700 23 1 0.000204478 -0.000033535 -0.000092297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683882 RMS 0.000655133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910261 RMS 0.000412372 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 40 41 42 43 44 45 46 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09552 0.00187 0.00414 0.00800 0.01024 Eigenvalues --- 0.01162 0.01413 0.01489 0.01743 0.02325 Eigenvalues --- 0.02853 0.02933 0.03178 0.03295 0.03661 Eigenvalues --- 0.03902 0.04072 0.04169 0.04617 0.04946 Eigenvalues --- 0.05763 0.05965 0.06247 0.06533 0.07087 Eigenvalues --- 0.07687 0.08214 0.08974 0.09325 0.10161 Eigenvalues --- 0.10820 0.11035 0.11331 0.14348 0.14907 Eigenvalues --- 0.16236 0.17801 0.20325 0.25171 0.30371 Eigenvalues --- 0.32425 0.32653 0.33787 0.36056 0.36620 Eigenvalues --- 0.37698 0.39387 0.40109 0.40513 0.40883 Eigenvalues --- 0.42124 0.43082 0.43099 0.45602 0.47590 Eigenvalues --- 0.48843 0.49391 0.61101 0.67425 0.72204 Eigenvalues --- 0.94813 1.01257 1.06466 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D59 R3 1 -0.61467 -0.48127 -0.21570 0.16228 0.14844 D84 D56 D52 D49 D8 1 0.14240 0.14221 -0.14044 -0.13748 -0.12771 RFO step: Lambda0=1.376745445D-05 Lambda=-2.28413019D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02114388 RMS(Int)= 0.00021547 Iteration 2 RMS(Cart)= 0.00026765 RMS(Int)= 0.00004357 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07782 -0.00005 0.00000 0.00019 0.00019 2.07801 R2 2.63875 -0.00106 0.00000 -0.00160 -0.00157 2.63718 R3 2.63596 0.00029 0.00000 -0.00018 -0.00016 2.63579 R4 2.07796 -0.00007 0.00000 -0.00016 -0.00016 2.07780 R5 2.63790 -0.00027 0.00000 -0.00097 -0.00096 2.63694 R6 2.12731 0.00008 0.00000 0.00041 0.00041 2.12772 R7 2.12611 -0.00050 0.00000 -0.00005 -0.00005 2.12606 R8 2.87597 0.00017 0.00000 0.00092 0.00091 2.87688 R9 2.81314 0.00163 0.00000 0.00208 0.00208 2.81522 R10 2.12401 0.00015 0.00000 0.00009 0.00009 2.12409 R11 2.12825 0.00000 0.00000 0.00000 0.00000 2.12824 R12 2.81299 0.00101 0.00000 0.00112 0.00112 2.81411 R13 2.65917 0.00191 0.00000 0.00495 0.00496 2.66413 R14 2.66257 0.00126 0.00000 -0.00004 -0.00003 2.66254 R15 2.30595 0.00137 0.00000 0.00074 0.00074 2.30670 R16 2.81123 0.00076 0.00000 0.00077 0.00077 2.81201 R17 2.30525 0.00181 0.00000 0.00129 0.00129 2.30654 R18 2.81276 0.00004 0.00000 -0.00097 -0.00098 2.81178 R19 2.08345 -0.00007 0.00000 -0.00023 -0.00023 2.08323 R20 4.08570 -0.00013 0.00000 -0.00273 -0.00274 4.08297 R21 2.08296 -0.00006 0.00000 0.00004 0.00004 2.08300 R22 4.10141 -0.00097 0.00000 0.00301 0.00300 4.10441 R23 2.06480 0.00009 0.00000 0.00040 0.00040 2.06520 R24 2.66715 0.00090 0.00000 -0.00090 -0.00093 2.66622 R25 2.06486 -0.00007 0.00000 -0.00020 -0.00020 2.06466 A1 2.10208 -0.00027 0.00000 -0.00090 -0.00087 2.10121 A2 2.10664 -0.00001 0.00000 -0.00010 -0.00006 2.10658 A3 2.05975 0.00032 0.00000 0.00192 0.00184 2.06159 A4 2.10153 0.00002 0.00000 0.00062 0.00065 2.10218 A5 2.06381 -0.00001 0.00000 -0.00199 -0.00207 2.06174 A6 2.10654 -0.00002 0.00000 0.00070 0.00074 2.10727 A7 1.85583 -0.00029 0.00000 0.00196 0.00193 1.85776 A8 1.90740 0.00013 0.00000 -0.00231 -0.00223 1.90517 A9 1.87627 0.00016 0.00000 -0.00239 -0.00234 1.87393 A10 1.91741 -0.00003 0.00000 0.00236 0.00241 1.91982 A11 1.92024 0.00044 0.00000 0.00117 0.00125 1.92149 A12 1.98197 -0.00041 0.00000 -0.00074 -0.00098 1.98099 A13 1.91710 0.00022 0.00000 0.00255 0.00262 1.91972 A14 1.90747 -0.00007 0.00000 -0.00140 -0.00133 1.90614 A15 1.98181 -0.00019 0.00000 -0.00024 -0.00047 1.98134 A16 1.85535 -0.00002 0.00000 -0.00111 -0.00115 1.85420 A17 1.92451 0.00003 0.00000 -0.00081 -0.00074 1.92377 A18 1.87276 0.00004 0.00000 0.00087 0.00095 1.87371 A19 1.88331 0.00024 0.00000 0.00000 -0.00004 1.88327 A20 2.02542 0.00060 0.00000 0.00107 0.00109 2.02651 A21 1.90553 -0.00067 0.00000 -0.00142 -0.00144 1.90409 A22 2.35223 0.00007 0.00000 0.00034 0.00035 2.35258 A23 2.02270 0.00071 0.00000 0.00327 0.00328 2.02598 A24 1.90402 -0.00023 0.00000 -0.00017 -0.00022 1.90379 A25 2.35641 -0.00048 0.00000 -0.00301 -0.00300 2.35340 A26 2.09101 0.00016 0.00000 -0.00188 -0.00196 2.08905 A27 2.09808 -0.00009 0.00000 -0.00121 -0.00118 2.09690 A28 1.62474 -0.00045 0.00000 0.00367 0.00368 1.62842 A29 2.02227 -0.00011 0.00000 0.00446 0.00451 2.02679 A30 1.73083 0.00071 0.00000 0.00349 0.00346 1.73429 A31 1.71371 -0.00016 0.00000 -0.01091 -0.01089 1.70282 A32 2.08611 -0.00007 0.00000 0.00319 0.00313 2.08924 A33 2.10354 0.00005 0.00000 -0.00123 -0.00121 2.10233 A34 1.61969 -0.00043 0.00000 0.00157 0.00158 1.62127 A35 2.02424 -0.00008 0.00000 0.00008 0.00011 2.02435 A36 1.74068 0.00080 0.00000 -0.00540 -0.00545 1.73524 A37 1.70271 -0.00010 0.00000 -0.00147 -0.00144 1.70127 A38 1.74451 0.00015 0.00000 0.00023 0.00027 1.74479 A39 2.10240 -0.00035 0.00000 -0.00327 -0.00327 2.09913 A40 1.86598 0.00029 0.00000 0.00017 0.00016 1.86614 A41 1.56701 0.00018 0.00000 -0.00073 -0.00069 1.56632 A42 1.87295 -0.00023 0.00000 0.00337 0.00326 1.87621 A43 2.19591 0.00000 0.00000 0.00152 0.00153 2.19744 A44 1.74301 0.00003 0.00000 -0.00471 -0.00464 1.73837 A45 1.86573 0.00038 0.00000 0.00179 0.00175 1.86748 A46 2.10021 -0.00024 0.00000 0.00179 0.00176 2.10197 A47 1.87850 0.00001 0.00000 -0.00358 -0.00368 1.87482 A48 1.56430 0.00001 0.00000 -0.00261 -0.00257 1.56173 A49 2.19762 -0.00019 0.00000 0.00197 0.00198 2.19960 D1 -0.04259 0.00051 0.00000 0.02668 0.02668 -0.01591 D2 2.93910 0.00044 0.00000 0.02205 0.02204 2.96114 D3 -3.00197 0.00021 0.00000 0.02103 0.02103 -2.98095 D4 -0.02028 0.00014 0.00000 0.01639 0.01639 -0.00389 D5 2.72997 -0.00060 0.00000 -0.00920 -0.00916 2.72081 D6 -0.00475 -0.00030 0.00000 -0.01494 -0.01494 -0.01969 D7 -1.75829 0.00007 0.00000 -0.01397 -0.01401 -1.77230 D8 -0.59433 -0.00033 0.00000 -0.00361 -0.00358 -0.59791 D9 2.95414 -0.00003 0.00000 -0.00935 -0.00935 2.94478 D10 1.20059 0.00034 0.00000 -0.00839 -0.00843 1.19217 D11 0.60117 0.00022 0.00000 -0.00017 -0.00020 0.60097 D12 -2.95473 0.00010 0.00000 0.00465 0.00464 -2.95010 D13 -1.18616 -0.00037 0.00000 -0.00610 -0.00608 -1.19223 D14 -2.70080 0.00015 0.00000 -0.00483 -0.00486 -2.70566 D15 0.02648 0.00003 0.00000 -0.00001 -0.00002 0.02646 D16 1.79506 -0.00044 0.00000 -0.01076 -0.01073 1.78433 D17 1.97982 0.00001 0.00000 0.04438 0.04441 2.02423 D18 -0.04935 -0.00005 0.00000 0.04508 0.04508 -0.00428 D19 -2.13942 0.00008 0.00000 0.04511 0.04511 -2.09432 D20 -0.05007 0.00030 0.00000 0.04201 0.04201 -0.00806 D21 -2.07925 0.00024 0.00000 0.04271 0.04267 -2.03657 D22 2.11387 0.00037 0.00000 0.04274 0.04270 2.15657 D23 -2.20877 0.00004 0.00000 0.03922 0.03923 -2.16954 D24 2.04524 -0.00002 0.00000 0.03992 0.03990 2.08514 D25 -0.04483 0.00010 0.00000 0.03995 0.03993 -0.00490 D26 1.57166 -0.00024 0.00000 -0.03490 -0.03491 1.53676 D27 -1.17296 -0.00013 0.00000 -0.03830 -0.03832 -1.21129 D28 -2.98469 -0.00030 0.00000 -0.02893 -0.02898 -3.01366 D29 -2.69765 -0.00027 0.00000 -0.03329 -0.03327 -2.73092 D30 0.84090 -0.00016 0.00000 -0.03669 -0.03668 0.80422 D31 -0.97082 -0.00033 0.00000 -0.02732 -0.02734 -0.99815 D32 -0.54050 -0.00026 0.00000 -0.02985 -0.02986 -0.57035 D33 2.99806 -0.00015 0.00000 -0.03325 -0.03327 2.96479 D34 1.18634 -0.00032 0.00000 -0.02388 -0.02393 1.16241 D35 0.60388 -0.00002 0.00000 -0.02712 -0.02714 0.57674 D36 -2.92666 -0.00027 0.00000 -0.02197 -0.02196 -2.94862 D37 -1.12168 0.00003 0.00000 -0.02656 -0.02653 -1.14821 D38 2.76379 0.00015 0.00000 -0.02456 -0.02461 2.73918 D39 -0.76675 -0.00010 0.00000 -0.01942 -0.01943 -0.78618 D40 1.03823 0.00020 0.00000 -0.02401 -0.02400 1.01423 D41 -1.50582 0.00016 0.00000 -0.02582 -0.02583 -1.53165 D42 1.24682 -0.00009 0.00000 -0.02067 -0.02065 1.22617 D43 3.05180 0.00021 0.00000 -0.02526 -0.02522 3.02658 D44 -3.13638 -0.00022 0.00000 -0.00890 -0.00886 3.13795 D45 0.00533 -0.00025 0.00000 -0.00732 -0.00729 -0.00196 D46 3.11619 0.00043 0.00000 0.02313 0.02311 3.13930 D47 -0.01526 0.00028 0.00000 0.01561 0.01557 0.00031 D48 -1.94182 0.00024 0.00000 -0.00795 -0.00787 -1.94968 D49 2.67167 0.00002 0.00000 -0.00646 -0.00645 2.66522 D50 0.00707 0.00013 0.00000 -0.00414 -0.00415 0.00292 D51 1.19992 0.00019 0.00000 -0.00595 -0.00588 1.19405 D52 -0.46978 -0.00002 0.00000 -0.00445 -0.00446 -0.47424 D53 -3.13438 0.00009 0.00000 -0.00213 -0.00216 -3.13654 D54 1.97398 -0.00005 0.00000 -0.02343 -0.02351 1.95046 D55 0.01972 -0.00019 0.00000 -0.01821 -0.01820 0.00152 D56 -2.64414 -0.00007 0.00000 -0.02894 -0.02895 -2.67309 D57 -1.15470 -0.00026 0.00000 -0.03306 -0.03312 -1.18783 D58 -3.10896 -0.00040 0.00000 -0.02784 -0.02781 -3.13677 D59 0.51036 -0.00028 0.00000 -0.03857 -0.03856 0.47180 D60 2.98924 0.00049 0.00000 -0.01552 -0.01555 2.97368 D61 -1.18331 0.00018 0.00000 -0.01898 -0.01900 -1.20231 D62 1.04580 0.00019 0.00000 -0.01684 -0.01685 1.02895 D63 0.87982 0.00031 0.00000 -0.01496 -0.01493 0.86489 D64 2.99046 0.00000 0.00000 -0.01841 -0.01838 2.97208 D65 -1.06362 0.00001 0.00000 -0.01628 -0.01623 -1.07984 D66 -1.17995 0.00029 0.00000 -0.01765 -0.01766 -1.19761 D67 0.93069 -0.00002 0.00000 -0.02111 -0.02111 0.90958 D68 -3.12339 -0.00001 0.00000 -0.01897 -0.01896 3.14084 D69 -2.96685 -0.00031 0.00000 -0.01421 -0.01418 -2.98103 D70 -1.02257 0.00013 0.00000 -0.01529 -0.01529 -1.03786 D71 1.20863 -0.00007 0.00000 -0.01507 -0.01504 1.19358 D72 -0.86203 -0.00035 0.00000 -0.01144 -0.01147 -0.87350 D73 1.08225 0.00009 0.00000 -0.01252 -0.01258 1.06967 D74 -2.96974 -0.00011 0.00000 -0.01229 -0.01233 -2.98207 D75 1.19933 -0.00026 0.00000 -0.01305 -0.01304 1.18629 D76 -3.13958 0.00017 0.00000 -0.01413 -0.01415 3.12946 D77 -0.90838 -0.00003 0.00000 -0.01390 -0.01390 -0.92228 D78 -0.01583 0.00003 0.00000 0.01320 0.01320 -0.00262 D79 -1.87508 -0.00017 0.00000 0.01922 0.01921 -1.85587 D80 2.61371 -0.00010 0.00000 0.02464 0.02465 2.63836 D81 1.84294 0.00022 0.00000 0.01491 0.01492 1.85786 D82 -0.01631 0.00002 0.00000 0.02093 0.02092 0.00461 D83 -1.81071 0.00009 0.00000 0.02635 0.02636 -1.78434 D84 -2.64758 0.00026 0.00000 0.01740 0.01739 -2.63019 D85 1.77635 0.00006 0.00000 0.02342 0.02340 1.79975 D86 -0.01804 0.00013 0.00000 0.02884 0.02884 0.01080 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.095931 0.001800 NO RMS Displacement 0.021133 0.001200 NO Predicted change in Energy=-1.129945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.087343 2.263432 -0.706792 2 1 0 -5.252350 3.239793 -1.185012 3 6 0 -4.359420 2.172812 0.480403 4 1 0 -3.931024 3.074387 0.941485 5 6 0 -4.406601 -0.320483 0.394841 6 1 0 -3.343778 -0.608772 0.160236 7 1 0 -4.825431 -1.143674 1.037260 8 6 0 -5.195404 -0.220770 -0.903421 9 1 0 -6.006816 -0.998416 -0.920774 10 1 0 -4.515045 -0.456160 -1.769485 11 8 0 -7.544126 -0.949497 1.373015 12 6 0 -6.682450 -0.248248 2.240937 13 6 0 -7.872379 -0.093120 0.303425 14 8 0 -6.305332 -0.855926 3.230129 15 8 0 -8.617049 -0.556139 -0.545613 16 6 0 -4.362167 0.955480 1.162500 17 1 0 -3.954880 0.892916 2.184988 18 6 0 -5.772177 1.130536 -1.146135 19 1 0 -6.502976 1.203221 -1.968123 20 6 0 -6.449345 1.117113 1.697114 21 1 0 -6.208006 1.944133 2.369518 22 6 0 -7.187973 1.213527 0.498873 23 1 0 -7.610326 2.128200 0.076144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099637 0.000000 3 C 1.395535 2.170110 0.000000 4 H 2.170608 2.509033 1.099526 0.000000 5 C 2.890264 3.985824 2.495209 3.471331 0.000000 6 H 3.470060 4.501532 2.978464 3.810626 1.125941 7 H 3.836494 4.933106 3.395046 4.312908 1.125062 8 C 2.494314 3.472468 2.888439 3.982511 1.522379 9 H 3.395714 4.312940 3.838476 4.936056 2.179707 10 H 2.975403 3.813830 3.463772 4.489455 2.171285 11 O 4.547999 5.417184 4.548398 5.425160 3.346123 12 C 4.188319 5.093991 3.789127 4.505421 2.931344 13 C 3.785538 4.493139 4.184095 5.096518 3.474430 14 O 5.168485 6.113685 4.529991 5.130554 3.454089 15 O 4.520485 5.112645 5.160164 6.111548 4.320632 16 C 2.393924 3.394307 1.395408 2.173592 1.489750 17 H 3.394581 4.306757 2.169654 2.511112 2.209302 18 C 1.394802 2.172716 2.393292 3.395078 2.518901 19 H 2.172331 2.514946 3.395618 4.310687 3.507145 20 C 2.991298 3.774284 2.638688 3.277779 2.816984 21 H 3.289609 3.902140 2.652984 2.915716 3.503270 22 C 2.639806 3.269229 2.986851 3.777092 3.178056 23 H 2.645131 2.895894 3.276248 3.896325 4.044931 6 7 8 9 10 6 H 0.000000 7 H 1.802939 0.000000 8 C 2.170353 2.180568 0.000000 9 H 2.900375 2.291433 1.124021 0.000000 10 H 2.262517 2.906344 1.126216 1.799925 0.000000 11 O 4.385185 2.746222 3.351074 2.761735 4.392496 12 C 3.950447 2.387289 3.478370 3.318984 4.563372 13 C 4.560113 3.305460 2.939212 2.408018 3.962379 14 O 4.272719 2.661123 4.326846 4.164062 5.325512 15 O 5.320562 4.150548 3.456611 2.673887 4.281857 16 C 2.118616 2.153310 2.519103 3.295847 3.257704 17 H 2.593865 2.494562 3.509626 4.175325 4.215644 18 C 3.260202 3.291743 1.489163 2.153667 2.118148 19 H 4.218266 4.165862 2.207054 2.488036 2.597090 20 C 3.871075 2.860710 3.181994 3.394795 4.270131 21 H 4.427422 3.636067 4.052691 4.418721 5.075321 22 C 4.267703 3.380512 2.827361 2.881531 3.883020 23 H 5.069666 4.402788 3.508426 3.652508 4.434639 11 12 13 14 15 11 O 0.000000 12 C 1.409796 0.000000 13 C 1.408955 2.279024 0.000000 14 O 2.234332 1.220652 3.406333 0.000000 15 O 2.233166 3.406220 1.220568 4.437357 0.000000 16 C 3.714581 2.827667 3.762865 3.366328 4.827698 17 H 4.115395 2.957199 4.456383 3.110529 5.593905 18 C 3.716511 3.768541 2.830090 4.835491 3.361369 19 H 4.108697 4.455913 2.952235 5.594727 3.096480 20 C 2.361030 1.488050 2.330677 2.502750 3.539568 21 H 3.339361 2.246812 3.345038 2.930948 4.533524 22 C 2.360009 2.329620 1.487930 3.538566 2.502984 23 H 3.340430 3.345861 2.248241 4.533833 2.933556 16 17 18 19 20 16 C 0.000000 17 H 1.102397 0.000000 18 C 2.710824 3.802027 0.000000 19 H 3.800690 4.882358 1.102278 0.000000 20 C 2.160613 2.551596 2.922807 3.666641 0.000000 21 H 2.416909 2.493128 3.634791 4.410339 1.092856 22 C 2.914132 3.660419 2.171962 2.560350 1.410904 23 H 3.620217 4.397207 2.422414 2.502166 2.235557 21 22 23 21 H 0.000000 22 C 2.234600 0.000000 23 H 2.694429 1.092569 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 -2.316129 0.693333 -0.653768 2 1 0 -2.925323 1.248706 -1.381534 3 6 0 -2.312302 -0.702196 -0.655199 4 1 0 -2.929540 -1.260312 -1.373864 5 6 0 -0.949259 -0.765105 1.433875 6 1 0 -1.663823 -1.141389 2.218446 7 1 0 0.069763 -1.144110 1.723209 8 6 0 -0.959055 0.757237 1.438090 9 1 0 0.051743 1.147208 1.737477 10 1 0 -1.681666 1.121056 2.221564 11 8 0 2.086530 0.008003 0.257938 12 6 0 1.428924 -1.135567 -0.239380 13 6 0 1.420146 1.143435 -0.243940 14 8 0 1.890700 -2.212340 0.103132 15 8 0 1.869739 2.224966 0.099489 16 6 0 -1.365359 -1.358291 0.132204 17 1 0 -1.210117 -2.444105 0.021809 18 6 0 -1.376197 1.352504 0.138377 19 1 0 -1.218644 2.438236 0.031696 20 6 0 0.289379 -0.708106 -1.095538 21 1 0 -0.063983 -1.352451 -1.904420 22 6 0 0.285679 0.702786 -1.099949 23 1 0 -0.079118 1.341934 -1.907488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226239 0.8818478 0.6752904 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7123280379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.007675 -0.000305 0.009127 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503745366345E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9989 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 -0.000653346 0.000430527 0.000283670 2 1 0.000376448 -0.000097730 -0.000266012 3 6 0.000326673 0.000187016 -0.000148837 4 1 -0.000130216 0.000000887 0.000074234 5 6 0.000100670 -0.000264435 0.000132531 6 1 -0.000039022 -0.000151618 0.000037366 7 1 0.000747191 0.000073459 -0.000642563 8 6 0.000442145 -0.000378941 -0.000201570 9 1 0.000043395 -0.000105820 -0.000077474 10 1 0.000088424 0.000016755 0.000097766 11 8 0.000755634 -0.000308091 0.000326938 12 6 -0.000470846 -0.000330324 0.000805459 13 6 -0.000232318 0.000397050 -0.000304604 14 8 -0.000251483 0.000051381 -0.000094770 15 8 -0.000416179 0.000054840 -0.000024033 16 6 -0.000814557 0.000179451 0.000407760 17 1 0.000104977 -0.000563804 -0.000110015 18 6 -0.001160477 -0.000069764 0.000922262 19 1 0.000161869 -0.000118175 -0.000091559 20 6 0.000709771 0.000695449 -0.000065562 21 1 -0.000163103 0.000074092 -0.000010575 22 6 0.000608406 0.000239507 -0.001287586 23 1 -0.000134053 -0.000011712 0.000237173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287586 RMS 0.000409371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806823 RMS 0.000229512 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09496 0.00177 0.00440 0.00872 0.01031 Eigenvalues --- 0.01144 0.01391 0.01478 0.01746 0.02356 Eigenvalues --- 0.02845 0.02959 0.03183 0.03287 0.03657 Eigenvalues --- 0.03903 0.04062 0.04176 0.04601 0.04929 Eigenvalues --- 0.05768 0.05957 0.06228 0.06537 0.07086 Eigenvalues --- 0.07684 0.08215 0.08973 0.09336 0.10151 Eigenvalues --- 0.10833 0.11042 0.11317 0.14352 0.14845 Eigenvalues --- 0.16222 0.17742 0.20211 0.25158 0.30341 Eigenvalues --- 0.32375 0.32675 0.33746 0.36089 0.36582 Eigenvalues --- 0.37711 0.39393 0.40109 0.40512 0.40898 Eigenvalues --- 0.42123 0.43087 0.43090 0.45595 0.47587 Eigenvalues --- 0.48838 0.49347 0.61010 0.67359 0.71862 Eigenvalues --- 0.94555 1.01269 1.06487 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D59 R3 1 -0.60474 -0.49376 -0.21648 0.15634 0.14781 D84 D52 D49 D56 D8 1 0.14554 -0.14122 -0.13912 0.13650 -0.12731 RFO step: Lambda0=3.469134059D-06 Lambda=-2.69661469D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00673257 RMS(Int)= 0.00002312 Iteration 2 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 -0.00003 0.00000 -0.00007 -0.00007 2.07794 R2 2.63718 -0.00009 0.00000 0.00104 0.00105 2.63822 R3 2.63579 0.00009 0.00000 -0.00028 -0.00028 2.63551 R4 2.07780 -0.00002 0.00000 -0.00016 -0.00016 2.07764 R5 2.63694 0.00017 0.00000 0.00014 0.00014 2.63708 R6 2.12772 -0.00001 0.00000 0.00007 0.00007 2.12779 R7 2.12606 -0.00070 0.00000 -0.00041 -0.00041 2.12565 R8 2.87688 0.00004 0.00000 -0.00007 -0.00007 2.87681 R9 2.81522 0.00052 0.00000 0.00001 0.00001 2.81523 R10 2.12409 0.00004 0.00000 0.00011 0.00011 2.12421 R11 2.12824 -0.00003 0.00000 -0.00007 -0.00007 2.12817 R12 2.81411 0.00064 0.00000 0.00011 0.00011 2.81422 R13 2.66413 -0.00026 0.00000 -0.00127 -0.00127 2.66286 R14 2.66254 0.00055 0.00000 0.00143 0.00143 2.66397 R15 2.30670 -0.00018 0.00000 -0.00021 -0.00021 2.30648 R16 2.81201 0.00052 0.00000 -0.00021 -0.00021 2.81180 R17 2.30654 0.00025 0.00000 -0.00002 -0.00002 2.30652 R18 2.81178 0.00005 0.00000 -0.00046 -0.00046 2.81132 R19 2.08323 -0.00003 0.00000 -0.00012 -0.00012 2.08311 R20 4.08297 0.00002 0.00000 0.00024 0.00023 4.08320 R21 2.08300 -0.00005 0.00000 -0.00005 -0.00005 2.08295 R22 4.10441 -0.00055 0.00000 0.00196 0.00196 4.10637 R23 2.06520 0.00001 0.00000 -0.00010 -0.00010 2.06509 R24 2.66622 0.00064 0.00000 -0.00030 -0.00031 2.66592 R25 2.06466 -0.00005 0.00000 -0.00010 -0.00010 2.06455 A1 2.10121 0.00003 0.00000 0.00033 0.00033 2.10154 A2 2.10658 0.00002 0.00000 0.00009 0.00009 2.10666 A3 2.06159 -0.00002 0.00000 0.00001 0.00000 2.06159 A4 2.10218 -0.00001 0.00000 0.00022 0.00023 2.10241 A5 2.06174 0.00004 0.00000 -0.00035 -0.00036 2.06139 A6 2.10727 -0.00003 0.00000 0.00008 0.00008 2.10735 A7 1.85776 -0.00024 0.00000 -0.00008 -0.00009 1.85767 A8 1.90517 0.00017 0.00000 -0.00007 -0.00006 1.90511 A9 1.87393 0.00004 0.00000 -0.00066 -0.00065 1.87328 A10 1.91982 -0.00016 0.00000 0.00112 0.00112 1.92095 A11 1.92149 0.00036 0.00000 -0.00009 -0.00008 1.92141 A12 1.98099 -0.00017 0.00000 -0.00026 -0.00028 1.98071 A13 1.91972 -0.00009 0.00000 0.00025 0.00026 1.91998 A14 1.90614 0.00001 0.00000 -0.00056 -0.00055 1.90559 A15 1.98134 0.00001 0.00000 0.00036 0.00033 1.98168 A16 1.85420 -0.00001 0.00000 -0.00025 -0.00026 1.85394 A17 1.92377 0.00012 0.00000 -0.00053 -0.00052 1.92324 A18 1.87371 -0.00004 0.00000 0.00069 0.00070 1.87441 A19 1.88327 0.00016 0.00000 0.00029 0.00028 1.88356 A20 2.02651 -0.00012 0.00000 -0.00078 -0.00078 2.02573 A21 1.90409 -0.00003 0.00000 0.00015 0.00015 1.90423 A22 2.35258 0.00015 0.00000 0.00063 0.00063 2.35322 A23 2.02598 0.00005 0.00000 0.00049 0.00049 2.02647 A24 1.90379 -0.00001 0.00000 -0.00084 -0.00084 1.90295 A25 2.35340 -0.00004 0.00000 0.00036 0.00036 2.35376 A26 2.08905 -0.00002 0.00000 -0.00106 -0.00107 2.08798 A27 2.09690 0.00017 0.00000 0.00182 0.00182 2.09872 A28 1.62842 -0.00058 0.00000 -0.00041 -0.00041 1.62801 A29 2.02679 -0.00025 0.00000 -0.00159 -0.00159 2.02520 A30 1.73429 0.00081 0.00000 0.00274 0.00273 1.73702 A31 1.70282 0.00005 0.00000 -0.00010 -0.00009 1.70273 A32 2.08924 -0.00008 0.00000 0.00207 0.00206 2.09130 A33 2.10233 0.00000 0.00000 -0.00040 -0.00040 2.10193 A34 1.62127 -0.00047 0.00000 -0.00231 -0.00230 1.61897 A35 2.02435 -0.00003 0.00000 -0.00109 -0.00108 2.02327 A36 1.73524 0.00079 0.00000 -0.00109 -0.00109 1.73415 A37 1.70127 -0.00002 0.00000 0.00198 0.00199 1.70326 A38 1.74479 0.00023 0.00000 -0.00012 -0.00012 1.74467 A39 2.09913 -0.00014 0.00000 0.00164 0.00164 2.10077 A40 1.86614 -0.00004 0.00000 -0.00009 -0.00009 1.86605 A41 1.56632 0.00006 0.00000 -0.00215 -0.00215 1.56418 A42 1.87621 -0.00011 0.00000 0.00086 0.00085 1.87706 A43 2.19744 0.00009 0.00000 -0.00066 -0.00066 2.19678 A44 1.73837 0.00022 0.00000 -0.00071 -0.00070 1.73767 A45 1.86748 -0.00008 0.00000 0.00050 0.00049 1.86797 A46 2.10197 -0.00009 0.00000 -0.00136 -0.00136 2.10061 A47 1.87482 0.00001 0.00000 -0.00093 -0.00094 1.87388 A48 1.56173 0.00000 0.00000 0.00154 0.00154 1.56327 A49 2.19960 0.00006 0.00000 0.00074 0.00075 2.20035 D1 -0.01591 0.00023 0.00000 0.00450 0.00450 -0.01141 D2 2.96114 0.00024 0.00000 0.00416 0.00416 2.96531 D3 -2.98095 -0.00001 0.00000 0.00183 0.00183 -2.97912 D4 -0.00389 0.00000 0.00000 0.00149 0.00149 -0.00240 D5 2.72081 -0.00044 0.00000 0.00040 0.00040 2.72121 D6 -0.01969 -0.00012 0.00000 -0.00101 -0.00101 -0.02070 D7 -1.77230 0.00019 0.00000 -0.00187 -0.00187 -1.77418 D8 -0.59791 -0.00020 0.00000 0.00311 0.00311 -0.59480 D9 2.94478 0.00012 0.00000 0.00170 0.00170 2.94648 D10 1.19217 0.00043 0.00000 0.00084 0.00084 1.19300 D11 0.60097 0.00028 0.00000 0.00183 0.00183 0.60280 D12 -2.95010 -0.00004 0.00000 -0.00086 -0.00087 -2.95096 D13 -1.19223 -0.00031 0.00000 -0.00091 -0.00091 -1.19314 D14 -2.70566 0.00029 0.00000 0.00150 0.00150 -2.70416 D15 0.02646 -0.00003 0.00000 -0.00119 -0.00119 0.02527 D16 1.78433 -0.00030 0.00000 -0.00124 -0.00124 1.78309 D17 2.02423 -0.00012 0.00000 0.01513 0.01514 2.03937 D18 -0.00428 -0.00007 0.00000 0.01562 0.01562 0.01134 D19 -2.09432 -0.00003 0.00000 0.01490 0.01490 -2.07942 D20 -0.00806 0.00016 0.00000 0.01464 0.01464 0.00657 D21 -2.03657 0.00022 0.00000 0.01512 0.01512 -2.02145 D22 2.15657 0.00025 0.00000 0.01440 0.01440 2.17097 D23 -2.16954 -0.00006 0.00000 0.01409 0.01409 -2.15545 D24 2.08514 0.00000 0.00000 0.01457 0.01457 2.09971 D25 -0.00490 0.00003 0.00000 0.01385 0.01385 0.00895 D26 1.53676 -0.00009 0.00000 -0.01078 -0.01078 1.52597 D27 -1.21129 0.00013 0.00000 -0.00897 -0.00897 -1.22026 D28 -3.01366 -0.00029 0.00000 -0.00989 -0.00989 -3.02355 D29 -2.73092 -0.00017 0.00000 -0.01129 -0.01129 -2.74221 D30 0.80422 0.00005 0.00000 -0.00948 -0.00948 0.79474 D31 -0.99815 -0.00037 0.00000 -0.01040 -0.01040 -1.00855 D32 -0.57035 -0.00022 0.00000 -0.01009 -0.01008 -0.58044 D33 2.96479 -0.00001 0.00000 -0.00827 -0.00827 2.95651 D34 1.16241 -0.00043 0.00000 -0.00919 -0.00919 1.15322 D35 0.57674 0.00017 0.00000 -0.01116 -0.01116 0.56558 D36 -2.94862 -0.00012 0.00000 -0.00970 -0.00970 -2.95832 D37 -1.14821 0.00027 0.00000 -0.00832 -0.00831 -1.15652 D38 2.73918 0.00015 0.00000 -0.01097 -0.01097 2.72821 D39 -0.78618 -0.00015 0.00000 -0.00951 -0.00951 -0.79569 D40 1.01423 0.00024 0.00000 -0.00813 -0.00813 1.00610 D41 -1.53165 0.00018 0.00000 -0.01116 -0.01116 -1.54281 D42 1.22617 -0.00011 0.00000 -0.00970 -0.00970 1.21647 D43 3.02658 0.00028 0.00000 -0.00832 -0.00831 3.01827 D44 3.13795 -0.00016 0.00000 -0.00273 -0.00272 3.13522 D45 -0.00196 -0.00020 0.00000 -0.00264 -0.00264 -0.00460 D46 3.13930 0.00027 0.00000 0.00807 0.00807 -3.13582 D47 0.00031 0.00019 0.00000 0.00583 0.00582 0.00614 D48 -1.94968 0.00018 0.00000 -0.00256 -0.00255 -1.95223 D49 2.66522 0.00000 0.00000 -0.00033 -0.00033 2.66489 D50 0.00292 0.00014 0.00000 -0.00170 -0.00170 0.00122 D51 1.19405 0.00012 0.00000 -0.00245 -0.00244 1.19160 D52 -0.47424 -0.00006 0.00000 -0.00022 -0.00022 -0.47445 D53 -3.13654 0.00008 0.00000 -0.00158 -0.00159 -3.13813 D54 1.95046 -0.00003 0.00000 -0.00805 -0.00806 1.94241 D55 0.00152 -0.00010 0.00000 -0.00691 -0.00691 -0.00538 D56 -2.67309 0.00009 0.00000 -0.00696 -0.00696 -2.68005 D57 -1.18783 -0.00013 0.00000 -0.01089 -0.01090 -1.19873 D58 -3.13677 -0.00020 0.00000 -0.00975 -0.00975 3.13667 D59 0.47180 -0.00001 0.00000 -0.00980 -0.00980 0.46200 D60 2.97368 0.00023 0.00000 -0.00453 -0.00454 2.96915 D61 -1.20231 0.00012 0.00000 -0.00330 -0.00330 -1.20562 D62 1.02895 0.00021 0.00000 -0.00466 -0.00466 1.02429 D63 0.86489 0.00025 0.00000 -0.00380 -0.00379 0.86110 D64 2.97208 0.00014 0.00000 -0.00257 -0.00256 2.96952 D65 -1.07984 0.00023 0.00000 -0.00392 -0.00392 -1.08376 D66 -1.19761 0.00030 0.00000 -0.00277 -0.00277 -1.20038 D67 0.90958 0.00019 0.00000 -0.00154 -0.00154 0.90805 D68 3.14084 0.00028 0.00000 -0.00289 -0.00289 3.13795 D69 -2.98103 -0.00021 0.00000 -0.00608 -0.00608 -2.98711 D70 -1.03786 -0.00021 0.00000 -0.00611 -0.00611 -1.04397 D71 1.19358 -0.00014 0.00000 -0.00492 -0.00492 1.18866 D72 -0.87350 -0.00027 0.00000 -0.00464 -0.00464 -0.87814 D73 1.06967 -0.00027 0.00000 -0.00467 -0.00468 1.06499 D74 -2.98207 -0.00020 0.00000 -0.00349 -0.00349 -2.98556 D75 1.18629 -0.00012 0.00000 -0.00552 -0.00552 1.18077 D76 3.12946 -0.00012 0.00000 -0.00555 -0.00555 3.12391 D77 -0.92228 -0.00005 0.00000 -0.00436 -0.00436 -0.92665 D78 -0.00262 -0.00002 0.00000 0.00509 0.00509 0.00246 D79 -1.85587 -0.00024 0.00000 0.00606 0.00606 -1.84981 D80 2.63836 -0.00028 0.00000 0.00441 0.00441 2.64277 D81 1.85786 0.00018 0.00000 0.00527 0.00527 1.86313 D82 0.00461 -0.00004 0.00000 0.00624 0.00624 0.01085 D83 -1.78434 -0.00008 0.00000 0.00459 0.00459 -1.77975 D84 -2.63019 0.00022 0.00000 0.00279 0.00279 -2.62739 D85 1.79975 0.00000 0.00000 0.00376 0.00376 1.80351 D86 0.01080 -0.00004 0.00000 0.00211 0.00211 0.01291 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.035571 0.001800 NO RMS Displacement 0.006733 0.001200 NO Predicted change in Energy=-1.183102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088075 2.262064 -0.707236 2 1 0 -5.251917 3.236972 -1.188726 3 6 0 -4.361334 2.174268 0.481545 4 1 0 -3.936288 3.077183 0.942905 5 6 0 -4.399664 -0.318459 0.395618 6 1 0 -3.335473 -0.596384 0.154630 7 1 0 -4.806608 -1.145855 1.039893 8 6 0 -5.196467 -0.223992 -0.898101 9 1 0 -6.010815 -0.998808 -0.905668 10 1 0 -4.522216 -0.467706 -1.766588 11 8 0 -7.545169 -0.949346 1.365580 12 6 0 -6.682837 -0.252123 2.235006 13 6 0 -7.877763 -0.087141 0.301026 14 8 0 -6.305254 -0.864610 3.220910 15 8 0 -8.630772 -0.543224 -0.544389 16 6 0 -4.362025 0.957165 1.164213 17 1 0 -3.955870 0.893961 2.187045 18 6 0 -5.770571 1.127621 -1.145749 19 1 0 -6.499095 1.198128 -1.969909 20 6 0 -6.450108 1.115405 1.696802 21 1 0 -6.208105 1.940646 2.371061 22 6 0 -7.188186 1.216161 0.498769 23 1 0 -7.607787 2.132419 0.076873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099601 0.000000 3 C 1.396088 2.170779 0.000000 4 H 2.171174 2.510032 1.099441 0.000000 5 C 2.889515 3.984667 2.494503 3.470537 0.000000 6 H 3.461959 4.491323 2.972504 3.804925 1.125976 7 H 3.839999 4.937025 3.396062 4.312877 1.124846 8 C 2.495727 3.473587 2.890073 3.984358 1.522342 9 H 3.394718 4.312526 3.835826 4.933010 2.179914 10 H 2.982293 3.819821 3.472754 4.500101 2.170813 11 O 4.543901 5.413755 4.547009 5.423616 3.351574 12 C 4.185832 5.093452 3.788321 4.505256 2.932683 13 C 3.783875 4.490451 4.184714 5.095113 3.487065 14 O 5.166037 6.113704 4.529649 5.132157 3.451351 15 O 4.521820 5.110940 5.163855 6.112083 4.340092 16 C 2.394208 3.394959 1.395484 2.173639 1.489755 17 H 3.395652 4.308743 2.170787 2.512911 2.208196 18 C 1.394652 2.172604 2.393639 3.395270 2.519195 19 H 2.171930 2.514475 3.395953 4.310836 3.507614 20 C 2.991547 3.776635 2.638374 3.276618 2.820172 21 H 3.291457 3.907280 2.652435 2.914189 3.503768 22 C 2.637959 3.268097 2.984855 3.772996 3.184581 23 H 2.642079 2.893424 3.271845 3.888765 4.049747 6 7 8 9 10 6 H 0.000000 7 H 1.802734 0.000000 8 C 2.170304 2.181202 0.000000 9 H 2.905793 2.292803 1.124082 0.000000 10 H 2.261857 2.901224 1.126180 1.799771 0.000000 11 O 4.394602 2.764852 3.341675 2.741397 4.379577 12 C 3.956176 2.397350 3.467916 3.297421 4.552748 13 C 4.573091 3.331485 2.940405 2.402653 3.959741 14 O 4.277103 2.661178 4.313472 4.139245 5.311486 15 O 5.341502 4.182982 3.467199 2.683702 4.287155 16 C 2.118155 2.153091 2.518841 3.290706 3.262746 17 H 2.595522 2.490093 3.508137 4.167763 4.219728 18 C 3.254671 3.297719 1.489222 2.153383 2.118703 19 H 4.212178 4.173448 2.206362 2.489488 2.593143 20 C 3.874206 2.871571 3.177911 3.381675 4.268264 21 H 4.427313 3.641797 4.049258 4.406389 5.075679 22 C 4.271669 3.397624 2.827054 2.874845 3.882609 23 H 5.070018 4.418267 3.509659 3.649697 4.436185 11 12 13 14 15 11 O 0.000000 12 C 1.409127 0.000000 13 C 1.409714 2.279330 0.000000 14 O 2.233119 1.220539 3.406312 0.000000 15 O 2.234155 3.406497 1.220557 4.437206 0.000000 16 C 3.715877 2.827569 3.767769 3.365264 4.836599 17 H 4.117725 2.958405 4.461039 3.111439 5.601869 18 C 3.710763 3.763698 2.830028 4.829345 3.366616 19 H 4.102609 4.451774 2.951234 5.589012 3.099751 20 C 2.360522 1.487939 2.330773 2.502868 3.539672 21 H 3.339280 2.247692 3.344357 2.932770 4.531972 22 C 2.359707 2.329324 1.487687 3.538252 2.502932 23 H 3.340952 3.346507 2.247126 4.534726 2.931131 16 17 18 19 20 16 C 0.000000 17 H 1.102335 0.000000 18 C 2.710900 3.802006 0.000000 19 H 3.801032 4.882701 1.102251 0.000000 20 C 2.160737 2.551588 2.922672 3.667970 0.000000 21 H 2.414898 2.490376 3.635986 4.413618 1.092801 22 C 2.914976 3.660868 2.172996 2.563112 1.410741 23 H 3.619185 4.395805 2.424826 2.508269 2.235778 21 22 23 21 H 0.000000 22 C 2.234035 0.000000 23 H 2.694287 1.092515 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 -2.309687 0.713866 -0.648848 2 1 0 -2.915706 1.280944 -1.370155 3 6 0 -2.316016 -0.682128 -0.663755 4 1 0 -2.934941 -1.228940 -1.389496 5 6 0 -0.961893 -0.774261 1.429186 6 1 0 -1.688955 -1.145516 2.204667 7 1 0 0.048464 -1.170823 1.724477 8 6 0 -0.950075 0.747966 1.443746 9 1 0 0.067873 1.121847 1.739640 10 1 0 -1.662526 1.115990 2.234475 11 8 0 2.083823 -0.003747 0.261722 12 6 0 1.420609 -1.140817 -0.241128 13 6 0 1.428083 1.138501 -0.240838 14 8 0 1.875278 -2.221161 0.099235 15 8 0 1.889068 2.216023 0.100042 16 6 0 -1.375818 -1.352283 0.120016 17 1 0 -1.227059 -2.438119 0.001814 18 6 0 -1.366092 1.358427 0.150668 19 1 0 -1.201950 2.444222 0.055471 20 6 0 0.286156 -0.703349 -1.098800 21 1 0 -0.070070 -1.341317 -1.911396 22 6 0 0.290007 0.707386 -1.096487 23 1 0 -0.072128 1.352946 -1.900042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222116 0.8816743 0.6752911 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6910587496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002735 0.000251 0.003207 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503885422773E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9989 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 -0.000183715 0.000149140 0.000481058 2 1 0.000305118 -0.000077728 -0.000173788 3 6 0.000036087 -0.000006195 -0.000284238 4 1 -0.000128195 0.000036041 0.000052670 5 6 -0.000027244 -0.000167196 0.000127971 6 1 -0.000023287 -0.000166168 0.000040013 7 1 0.000523943 0.000046462 -0.000613125 8 6 0.000481721 -0.000341880 -0.000174574 9 1 0.000102451 -0.000132641 -0.000088092 10 1 0.000075560 0.000060822 0.000057872 11 8 0.000097604 -0.000318047 -0.000412205 12 6 -0.000364283 -0.000170316 0.000754375 13 6 -0.000126465 0.000037832 0.000042124 14 8 -0.000005110 -0.000037055 0.000293614 15 8 -0.000165854 0.000008287 0.000107409 16 6 -0.000532371 0.000305621 0.000128397 17 1 0.000105273 -0.000365581 -0.000066717 18 6 -0.001036675 0.000004440 0.000860470 19 1 0.000059726 -0.000079715 -0.000058366 20 6 0.000725437 0.000789325 -0.000233030 21 1 -0.000167098 0.000033395 0.000095900 22 6 0.000298540 0.000310779 -0.001169463 23 1 -0.000051163 0.000080374 0.000231722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169463 RMS 0.000341799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755247 RMS 0.000199653 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09417 0.00224 0.00425 0.00875 0.01021 Eigenvalues --- 0.01144 0.01400 0.01485 0.01744 0.02374 Eigenvalues --- 0.02832 0.02973 0.03176 0.03288 0.03659 Eigenvalues --- 0.03903 0.04064 0.04185 0.04610 0.04915 Eigenvalues --- 0.05772 0.05949 0.06213 0.06542 0.07085 Eigenvalues --- 0.07678 0.08217 0.08977 0.09337 0.10142 Eigenvalues --- 0.10840 0.11044 0.11313 0.14349 0.14832 Eigenvalues --- 0.16207 0.17725 0.20158 0.25155 0.30322 Eigenvalues --- 0.32366 0.32744 0.33755 0.36115 0.36566 Eigenvalues --- 0.37725 0.39402 0.40108 0.40513 0.40913 Eigenvalues --- 0.42134 0.43086 0.43103 0.45595 0.47587 Eigenvalues --- 0.48834 0.49307 0.60996 0.67266 0.71520 Eigenvalues --- 0.94275 1.01289 1.06499 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D84 R3 1 -0.59915 -0.49975 -0.21615 0.14918 0.14749 D59 D52 D49 D56 D8 1 0.14507 -0.14326 -0.14086 0.12819 -0.12387 RFO step: Lambda0=3.569910969D-06 Lambda=-1.52099731D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292180 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07794 -0.00004 0.00000 0.00001 0.00001 2.07795 R2 2.63822 -0.00042 0.00000 -0.00015 -0.00015 2.63808 R3 2.63551 0.00004 0.00000 -0.00111 -0.00111 2.63440 R4 2.07764 0.00000 0.00000 -0.00006 -0.00006 2.07758 R5 2.63708 -0.00008 0.00000 -0.00117 -0.00117 2.63592 R6 2.12779 0.00001 0.00000 0.00004 0.00004 2.12783 R7 2.12565 -0.00057 0.00000 -0.00050 -0.00050 2.12515 R8 2.87681 -0.00009 0.00000 0.00012 0.00012 2.87693 R9 2.81523 0.00048 0.00000 0.00061 0.00061 2.81584 R10 2.12421 0.00002 0.00000 0.00000 0.00000 2.12421 R11 2.12817 -0.00001 0.00000 -0.00006 -0.00006 2.12811 R12 2.81422 0.00051 0.00000 0.00075 0.00075 2.81497 R13 2.66286 0.00029 0.00000 0.00098 0.00098 2.66385 R14 2.66397 0.00010 0.00000 -0.00031 -0.00031 2.66366 R15 2.30648 0.00025 0.00000 0.00014 0.00014 2.30662 R16 2.81180 0.00062 0.00000 0.00031 0.00031 2.81210 R17 2.30652 0.00002 0.00000 0.00001 0.00001 2.30653 R18 2.81132 0.00020 0.00000 0.00049 0.00049 2.81181 R19 2.08311 0.00000 0.00000 0.00002 0.00002 2.08313 R20 4.08320 0.00009 0.00000 0.00462 0.00462 4.08782 R21 2.08295 0.00000 0.00000 0.00002 0.00002 2.08297 R22 4.10637 -0.00045 0.00000 0.00342 0.00342 4.10979 R23 2.06509 0.00005 0.00000 0.00005 0.00005 2.06514 R24 2.66592 0.00051 0.00000 -0.00011 -0.00011 2.66581 R25 2.06455 0.00000 0.00000 -0.00024 -0.00024 2.06431 A1 2.10154 -0.00005 0.00000 -0.00088 -0.00088 2.10066 A2 2.10666 0.00000 0.00000 0.00021 0.00021 2.10688 A3 2.06159 0.00007 0.00000 0.00094 0.00094 2.06253 A4 2.10241 -0.00005 0.00000 -0.00024 -0.00024 2.10216 A5 2.06139 0.00006 0.00000 -0.00070 -0.00071 2.06068 A6 2.10735 0.00000 0.00000 0.00067 0.00067 2.10803 A7 1.85767 -0.00019 0.00000 -0.00028 -0.00028 1.85739 A8 1.90511 0.00014 0.00000 0.00063 0.00063 1.90574 A9 1.87328 0.00001 0.00000 -0.00033 -0.00033 1.87295 A10 1.92095 -0.00021 0.00000 -0.00089 -0.00089 1.92006 A11 1.92141 0.00038 0.00000 0.00105 0.00105 1.92246 A12 1.98071 -0.00012 0.00000 -0.00017 -0.00018 1.98053 A13 1.91998 -0.00009 0.00000 -0.00008 -0.00008 1.91991 A14 1.90559 0.00005 0.00000 0.00013 0.00013 1.90572 A15 1.98168 -0.00005 0.00000 -0.00038 -0.00039 1.98129 A16 1.85394 -0.00002 0.00000 0.00010 0.00010 1.85404 A17 1.92324 0.00015 0.00000 0.00032 0.00032 1.92357 A18 1.87441 -0.00003 0.00000 -0.00007 -0.00006 1.87435 A19 1.88356 0.00006 0.00000 -0.00011 -0.00011 1.88345 A20 2.02573 0.00012 0.00000 0.00061 0.00061 2.02635 A21 1.90423 -0.00011 0.00000 -0.00063 -0.00063 1.90360 A22 2.35322 -0.00001 0.00000 0.00002 0.00002 2.35323 A23 2.02647 -0.00015 0.00000 -0.00048 -0.00048 2.02599 A24 1.90295 0.00017 0.00000 0.00063 0.00063 1.90357 A25 2.35376 -0.00002 0.00000 -0.00015 -0.00015 2.35362 A26 2.08798 -0.00005 0.00000 0.00014 0.00014 2.08812 A27 2.09872 0.00012 0.00000 0.00076 0.00075 2.09947 A28 1.62801 -0.00048 0.00000 -0.00271 -0.00271 1.62530 A29 2.02520 -0.00016 0.00000 -0.00057 -0.00056 2.02463 A30 1.73702 0.00070 0.00000 0.00310 0.00310 1.74012 A31 1.70273 0.00001 0.00000 -0.00110 -0.00110 1.70163 A32 2.09130 -0.00014 0.00000 0.00071 0.00071 2.09201 A33 2.10193 0.00006 0.00000 -0.00037 -0.00037 2.10155 A34 1.61897 -0.00041 0.00000 -0.00122 -0.00122 1.61775 A35 2.02327 -0.00002 0.00000 -0.00029 -0.00029 2.02298 A36 1.73415 0.00076 0.00000 0.00075 0.00075 1.73490 A37 1.70326 -0.00007 0.00000 0.00040 0.00040 1.70365 A38 1.74467 0.00024 0.00000 -0.00347 -0.00347 1.74120 A39 2.10077 -0.00016 0.00000 -0.00061 -0.00062 2.10016 A40 1.86605 -0.00003 0.00000 0.00085 0.00085 1.86689 A41 1.56418 0.00007 0.00000 0.00047 0.00046 1.56464 A42 1.87706 -0.00012 0.00000 0.00069 0.00069 1.87775 A43 2.19678 0.00009 0.00000 0.00074 0.00074 2.19753 A44 1.73767 0.00019 0.00000 -0.00093 -0.00093 1.73674 A45 1.86797 -0.00009 0.00000 -0.00075 -0.00076 1.86721 A46 2.10061 0.00001 0.00000 0.00164 0.00164 2.10224 A47 1.87388 -0.00002 0.00000 -0.00145 -0.00145 1.87243 A48 1.56327 0.00001 0.00000 0.00010 0.00010 1.56338 A49 2.20035 0.00001 0.00000 0.00031 0.00031 2.20065 D1 -0.01141 0.00018 0.00000 0.00608 0.00608 -0.00533 D2 2.96531 0.00018 0.00000 0.00426 0.00426 2.96957 D3 -2.97912 0.00001 0.00000 0.00430 0.00430 -2.97482 D4 -0.00240 0.00002 0.00000 0.00248 0.00248 0.00008 D5 2.72121 -0.00040 0.00000 -0.00129 -0.00129 2.71992 D6 -0.02070 -0.00010 0.00000 -0.00135 -0.00135 -0.02205 D7 -1.77418 0.00022 0.00000 -0.00102 -0.00102 -1.77520 D8 -0.59480 -0.00024 0.00000 0.00038 0.00038 -0.59442 D9 2.94648 0.00005 0.00000 0.00032 0.00032 2.94680 D10 1.19300 0.00038 0.00000 0.00065 0.00065 1.19365 D11 0.60280 0.00024 0.00000 -0.00050 -0.00050 0.60230 D12 -2.95096 -0.00002 0.00000 0.00028 0.00028 -2.95068 D13 -1.19314 -0.00028 0.00000 -0.00252 -0.00252 -1.19566 D14 -2.70416 0.00024 0.00000 -0.00241 -0.00241 -2.70657 D15 0.02527 -0.00002 0.00000 -0.00164 -0.00164 0.02363 D16 1.78309 -0.00028 0.00000 -0.00444 -0.00444 1.77865 D17 2.03937 -0.00014 0.00000 0.00669 0.00669 2.04606 D18 0.01134 -0.00009 0.00000 0.00654 0.00654 0.01788 D19 -2.07942 -0.00005 0.00000 0.00678 0.00678 -2.07264 D20 0.00657 0.00013 0.00000 0.00717 0.00717 0.01374 D21 -2.02145 0.00018 0.00000 0.00701 0.00701 -2.01444 D22 2.17097 0.00022 0.00000 0.00725 0.00725 2.17822 D23 -2.15545 -0.00011 0.00000 0.00660 0.00660 -2.14885 D24 2.09971 -0.00006 0.00000 0.00644 0.00644 2.10615 D25 0.00895 -0.00003 0.00000 0.00668 0.00668 0.01563 D26 1.52597 -0.00007 0.00000 -0.00401 -0.00401 1.52196 D27 -1.22026 0.00011 0.00000 -0.00505 -0.00505 -1.22531 D28 -3.02355 -0.00023 0.00000 -0.00530 -0.00530 -3.02886 D29 -2.74221 -0.00010 0.00000 -0.00397 -0.00397 -2.74618 D30 0.79474 0.00009 0.00000 -0.00501 -0.00501 0.78973 D31 -1.00855 -0.00026 0.00000 -0.00527 -0.00527 -1.01382 D32 -0.58044 -0.00017 0.00000 -0.00446 -0.00446 -0.58490 D33 2.95651 0.00001 0.00000 -0.00550 -0.00550 2.95102 D34 1.15322 -0.00033 0.00000 -0.00575 -0.00575 1.14747 D35 0.56558 0.00018 0.00000 -0.00551 -0.00551 0.56008 D36 -2.95832 -0.00008 0.00000 -0.00548 -0.00548 -2.96380 D37 -1.15652 0.00024 0.00000 -0.00470 -0.00471 -1.16123 D38 2.72821 0.00014 0.00000 -0.00564 -0.00564 2.72257 D39 -0.79569 -0.00012 0.00000 -0.00561 -0.00561 -0.80131 D40 1.00610 0.00019 0.00000 -0.00484 -0.00484 1.00126 D41 -1.54281 0.00017 0.00000 -0.00539 -0.00539 -1.54820 D42 1.21647 -0.00009 0.00000 -0.00536 -0.00536 1.21111 D43 3.01827 0.00023 0.00000 -0.00458 -0.00458 3.01368 D44 3.13522 -0.00012 0.00000 -0.00249 -0.00249 3.13274 D45 -0.00460 -0.00017 0.00000 -0.00230 -0.00230 -0.00689 D46 -3.13582 0.00019 0.00000 0.00416 0.00416 -3.13166 D47 0.00614 0.00013 0.00000 0.00317 0.00317 0.00931 D48 -1.95223 0.00019 0.00000 0.00087 0.00087 -1.95136 D49 2.66489 0.00000 0.00000 0.00256 0.00256 2.66746 D50 0.00122 0.00014 0.00000 0.00051 0.00051 0.00173 D51 1.19160 0.00012 0.00000 0.00111 0.00112 1.19272 D52 -0.47445 -0.00006 0.00000 0.00281 0.00281 -0.47165 D53 -3.13813 0.00008 0.00000 0.00075 0.00075 -3.13738 D54 1.94241 -0.00001 0.00000 -0.00503 -0.00503 1.93738 D55 -0.00538 -0.00004 0.00000 -0.00286 -0.00286 -0.00824 D56 -2.68005 0.00011 0.00000 -0.00511 -0.00511 -2.68516 D57 -1.19873 -0.00009 0.00000 -0.00628 -0.00628 -1.20501 D58 3.13667 -0.00011 0.00000 -0.00411 -0.00411 3.13256 D59 0.46200 0.00004 0.00000 -0.00636 -0.00636 0.45564 D60 2.96915 0.00019 0.00000 0.00097 0.00097 2.97012 D61 -1.20562 0.00007 0.00000 0.00010 0.00010 -1.20551 D62 1.02429 0.00016 0.00000 0.00125 0.00125 1.02554 D63 0.86110 0.00023 0.00000 0.00093 0.00094 0.86204 D64 2.96952 0.00011 0.00000 0.00007 0.00007 2.96959 D65 -1.08376 0.00020 0.00000 0.00121 0.00121 -1.08254 D66 -1.20038 0.00023 0.00000 0.00107 0.00107 -1.19931 D67 0.90805 0.00010 0.00000 0.00020 0.00020 0.90824 D68 3.13795 0.00020 0.00000 0.00134 0.00134 3.13929 D69 -2.98711 -0.00006 0.00000 0.00140 0.00140 -2.98571 D70 -1.04397 -0.00009 0.00000 -0.00024 -0.00024 -1.04420 D71 1.18866 -0.00009 0.00000 -0.00021 -0.00021 1.18846 D72 -0.87814 -0.00017 0.00000 0.00197 0.00197 -0.87618 D73 1.06499 -0.00020 0.00000 0.00033 0.00033 1.06533 D74 -2.98556 -0.00020 0.00000 0.00037 0.00036 -2.98520 D75 1.18077 -0.00004 0.00000 0.00195 0.00195 1.18272 D76 3.12391 -0.00007 0.00000 0.00031 0.00031 3.12422 D77 -0.92665 -0.00006 0.00000 0.00035 0.00035 -0.92630 D78 0.00246 -0.00006 0.00000 0.00139 0.00139 0.00385 D79 -1.84981 -0.00023 0.00000 0.00334 0.00334 -1.84648 D80 2.64277 -0.00023 0.00000 0.00424 0.00424 2.64700 D81 1.86313 0.00014 0.00000 -0.00188 -0.00188 1.86125 D82 0.01085 -0.00002 0.00000 0.00007 0.00007 0.01092 D83 -1.77975 -0.00002 0.00000 0.00097 0.00097 -1.77879 D84 -2.62739 0.00018 0.00000 -0.00034 -0.00034 -2.62773 D85 1.80351 0.00002 0.00000 0.00161 0.00161 1.80512 D86 0.01291 0.00002 0.00000 0.00251 0.00251 0.01542 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.015547 0.001800 NO RMS Displacement 0.002922 0.001200 NO Predicted change in Energy=-5.837705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.087739 2.260524 -0.706012 2 1 0 -5.249329 3.235349 -1.188441 3 6 0 -4.362467 2.173613 0.483639 4 1 0 -3.941774 3.077546 0.946915 5 6 0 -4.396283 -0.318909 0.394182 6 1 0 -3.331445 -0.592140 0.150588 7 1 0 -4.798381 -1.149217 1.037292 8 6 0 -5.197013 -0.225814 -0.897286 9 1 0 -6.012600 -0.999357 -0.900633 10 1 0 -4.525967 -0.472213 -1.767453 11 8 0 -7.543113 -0.949303 1.363124 12 6 0 -6.682231 -0.250993 2.233957 13 6 0 -7.879096 -0.085725 0.300969 14 8 0 -6.303746 -0.863042 3.219879 15 8 0 -8.634720 -0.541202 -0.542447 16 6 0 -4.361782 0.956173 1.164443 17 1 0 -3.957530 0.891717 2.187961 18 6 0 -5.769540 1.126789 -1.145558 19 1 0 -6.496531 1.197952 -1.971025 20 6 0 -6.452341 1.117423 1.696337 21 1 0 -6.210043 1.942024 2.371315 22 6 0 -7.190404 1.218392 0.498380 23 1 0 -7.608322 2.134760 0.075385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099606 0.000000 3 C 1.396009 2.170175 0.000000 4 H 2.170928 2.508854 1.099409 0.000000 5 C 2.888254 3.983106 2.494356 3.471023 0.000000 6 H 3.457748 4.485638 2.970407 3.804370 1.125999 7 H 3.840464 4.937779 3.396726 4.313637 1.124581 8 C 2.496078 3.473782 2.891483 3.986087 1.522407 9 H 3.394123 4.312558 3.834956 4.931824 2.179916 10 H 2.984979 3.821587 3.477722 4.506647 2.170941 11 O 4.540174 5.411400 4.543414 5.418338 3.352430 12 C 4.182527 5.091227 3.784657 4.499527 2.935121 13 C 3.782931 4.490384 4.183856 5.091761 3.491854 14 O 5.162165 6.110801 4.525134 5.125768 3.452399 15 O 4.522997 5.112780 5.164806 6.110424 4.346382 16 C 2.393104 3.393884 1.394867 2.173464 1.490077 17 H 3.395009 4.308300 2.170701 2.513621 2.208114 18 C 1.394062 2.172207 2.393738 3.394794 2.519261 19 H 2.171178 2.513750 3.395810 4.309760 3.508007 20 C 2.990000 3.775552 2.636996 3.272104 2.825957 21 H 3.291041 3.907368 2.651507 2.909187 3.508646 22 C 2.637764 3.268219 2.984944 3.769779 3.190809 23 H 2.641920 2.893683 3.271660 3.884840 4.054543 6 7 8 9 10 6 H 0.000000 7 H 1.802354 0.000000 8 C 2.170847 2.180406 0.000000 9 H 2.908519 2.291798 1.124083 0.000000 10 H 2.262774 2.898126 1.126146 1.799815 0.000000 11 O 4.397267 2.771225 3.337226 2.733053 4.373934 12 C 3.960375 2.405764 3.465716 3.291521 4.550790 13 C 4.578231 3.341256 2.940919 2.400496 3.958688 14 O 4.281181 2.666778 4.310680 4.133034 5.309117 15 O 5.348610 4.193180 3.470333 2.685837 4.288036 16 C 2.118200 2.153939 2.519014 3.288440 3.265465 17 H 2.597057 2.489274 3.507698 4.164000 4.222408 18 C 3.252540 3.299724 1.489618 2.153964 2.118970 19 H 4.209922 4.176468 2.206529 2.491605 2.591142 20 C 3.879683 2.882288 3.179154 3.379111 4.270328 21 H 4.431697 3.650778 4.050865 4.404129 5.078785 22 C 4.276745 3.408485 2.829704 2.874521 3.884761 23 H 5.072802 4.427814 3.511810 3.649881 4.437711 11 12 13 14 15 11 O 0.000000 12 C 1.409647 0.000000 13 C 1.409548 2.279527 0.000000 14 O 2.234056 1.220613 3.406755 0.000000 15 O 2.233687 3.406590 1.220565 4.437580 0.000000 16 C 3.713648 2.825878 3.768638 3.362377 4.838761 17 H 4.114136 2.954978 4.460360 3.106245 5.602187 18 C 3.707992 3.761968 2.830698 4.827198 3.369747 19 H 4.101535 4.451494 2.953179 5.588412 3.104407 20 C 2.360545 1.488101 2.330289 2.503098 3.539205 21 H 3.339655 2.247476 3.344224 2.932104 4.531609 22 C 2.360315 2.330141 1.487947 3.539079 2.503106 23 H 3.342749 3.347968 2.248279 4.536140 2.931890 16 17 18 19 20 16 C 0.000000 17 H 1.102345 0.000000 18 C 2.710535 3.801446 0.000000 19 H 3.800891 4.882364 1.102260 0.000000 20 C 2.163181 2.552787 2.922785 3.668513 0.000000 21 H 2.417542 2.492103 3.636901 4.414934 1.092827 22 C 2.917790 3.662359 2.174805 2.565120 1.410685 23 H 3.621483 4.397319 2.426485 2.510276 2.235789 21 22 23 21 H 0.000000 22 C 2.234421 0.000000 23 H 2.695112 1.092388 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 -2.306085 0.719111 -0.648766 2 1 0 -2.911988 1.288190 -1.368604 3 6 0 -2.315071 -0.676751 -0.666921 4 1 0 -2.931354 -1.220427 -1.397203 5 6 0 -0.967883 -0.774076 1.430083 6 1 0 -1.700667 -1.142075 2.201755 7 1 0 0.038734 -1.175342 1.730737 8 6 0 -0.947591 0.748123 1.445047 9 1 0 0.072975 1.116184 1.739219 10 1 0 -1.656632 1.119996 2.236992 11 8 0 2.081142 -0.008557 0.265517 12 6 0 1.416464 -1.143697 -0.241206 13 6 0 1.431516 1.135780 -0.239760 14 8 0 1.867137 -2.226049 0.098358 15 8 0 1.897391 2.211428 0.100418 16 6 0 -1.378879 -1.349378 0.118429 17 1 0 -1.230473 -2.435152 -0.000874 18 6 0 -1.362838 1.360897 0.152361 19 1 0 -1.197810 2.446734 0.059089 20 6 0 0.285746 -0.701277 -1.101546 21 1 0 -0.070999 -1.338221 -1.914754 22 6 0 0.293153 0.709383 -1.097840 23 1 0 -0.068340 1.356849 -1.899976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212633 0.8817621 0.6756106 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6666364289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000462 0.000336 0.001312 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503958002762E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9989 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 -0.000308897 0.000418919 -0.000185599 2 1 0.000157794 -0.000035985 -0.000151667 3 6 0.000189561 -0.000115508 0.000160404 4 1 -0.000041712 0.000034401 0.000048879 5 6 -0.000235347 0.000099267 0.000155158 6 1 -0.000044157 -0.000115788 0.000014349 7 1 0.000391885 0.000063438 -0.000384914 8 6 0.000391148 0.000010133 -0.000087993 9 1 0.000110821 -0.000103192 -0.000119770 10 1 0.000068904 0.000075348 0.000063314 11 8 0.000370705 -0.000091620 0.000056084 12 6 -0.000465441 -0.000242500 0.000435552 13 6 -0.000136003 0.000196962 -0.000089699 14 8 -0.000140924 0.000059372 -0.000036473 15 8 -0.000143736 0.000032918 0.000013135 16 6 0.000011228 -0.000031490 0.000182916 17 1 0.000084258 -0.000337437 -0.000065088 18 6 -0.000672335 -0.000309436 0.000390571 19 1 0.000005599 -0.000118546 -0.000009917 20 6 0.000090183 0.000621518 -0.000328544 21 1 -0.000046354 0.000022237 -0.000037162 22 6 0.000425584 -0.000165448 -0.000174763 23 1 -0.000062764 0.000032439 0.000151225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672335 RMS 0.000223013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449854 RMS 0.000132315 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09347 0.00201 0.00435 0.00878 0.01003 Eigenvalues --- 0.01149 0.01376 0.01453 0.01732 0.02392 Eigenvalues --- 0.02825 0.03021 0.03214 0.03298 0.03657 Eigenvalues --- 0.03907 0.04063 0.04189 0.04624 0.04901 Eigenvalues --- 0.05775 0.05939 0.06208 0.06549 0.07080 Eigenvalues --- 0.07655 0.08221 0.08971 0.09346 0.10134 Eigenvalues --- 0.10843 0.11053 0.11299 0.14343 0.14831 Eigenvalues --- 0.16185 0.17720 0.20080 0.25162 0.30296 Eigenvalues --- 0.32370 0.32788 0.33760 0.36128 0.36518 Eigenvalues --- 0.37750 0.39412 0.40108 0.40513 0.40925 Eigenvalues --- 0.42134 0.43082 0.43119 0.45597 0.47585 Eigenvalues --- 0.48824 0.49260 0.60984 0.67112 0.70836 Eigenvalues --- 0.93809 1.01302 1.06383 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D84 1 -0.60012 -0.50436 -0.21759 0.14697 0.14447 D59 D52 D49 D8 D56 1 0.14353 -0.13680 -0.13503 -0.12689 0.12682 RFO step: Lambda0=6.299983972D-09 Lambda=-1.05296913D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00390062 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07795 0.00001 0.00000 -0.00002 -0.00002 2.07793 R2 2.63808 0.00020 0.00000 0.00102 0.00102 2.63909 R3 2.63440 0.00014 0.00000 0.00060 0.00060 2.63500 R4 2.07758 0.00003 0.00000 0.00008 0.00008 2.07766 R5 2.63592 0.00000 0.00000 -0.00001 -0.00001 2.63590 R6 2.12783 -0.00002 0.00000 0.00020 0.00020 2.12803 R7 2.12515 -0.00041 0.00000 0.00014 0.00014 2.12529 R8 2.87693 -0.00005 0.00000 -0.00053 -0.00053 2.87641 R9 2.81584 0.00009 0.00000 -0.00068 -0.00068 2.81515 R10 2.12421 -0.00001 0.00000 0.00004 0.00004 2.12425 R11 2.12811 -0.00002 0.00000 0.00000 0.00000 2.12811 R12 2.81497 0.00016 0.00000 -0.00021 -0.00020 2.81477 R13 2.66385 -0.00021 0.00000 -0.00087 -0.00086 2.66298 R14 2.66366 0.00009 0.00000 0.00023 0.00023 2.66389 R15 2.30662 -0.00010 0.00000 -0.00023 -0.00023 2.30640 R16 2.81210 0.00037 0.00000 0.00001 0.00001 2.81211 R17 2.30653 0.00007 0.00000 0.00005 0.00005 2.30658 R18 2.81181 -0.00001 0.00000 -0.00055 -0.00055 2.81127 R19 2.08313 -0.00001 0.00000 -0.00006 -0.00006 2.08307 R20 4.08782 0.00029 0.00000 0.00269 0.00269 4.09051 R21 2.08297 0.00000 0.00000 0.00006 0.00006 2.08303 R22 4.10979 -0.00012 0.00000 -0.00158 -0.00158 4.10821 R23 2.06514 -0.00002 0.00000 -0.00010 -0.00010 2.06504 R24 2.66581 0.00005 0.00000 -0.00043 -0.00043 2.66538 R25 2.06431 -0.00001 0.00000 0.00028 0.00028 2.06459 A1 2.10066 0.00009 0.00000 0.00048 0.00048 2.10114 A2 2.10688 0.00003 0.00000 -0.00018 -0.00018 2.10670 A3 2.06253 -0.00011 0.00000 -0.00005 -0.00005 2.06247 A4 2.10216 -0.00002 0.00000 -0.00045 -0.00045 2.10171 A5 2.06068 0.00006 0.00000 0.00019 0.00019 2.06087 A6 2.10803 -0.00003 0.00000 0.00031 0.00031 2.10834 A7 1.85739 -0.00012 0.00000 0.00072 0.00072 1.85811 A8 1.90574 0.00006 0.00000 -0.00105 -0.00105 1.90468 A9 1.87295 -0.00003 0.00000 -0.00190 -0.00190 1.87105 A10 1.92006 -0.00014 0.00000 0.00047 0.00047 1.92053 A11 1.92246 0.00021 0.00000 0.00124 0.00124 1.92370 A12 1.98053 0.00000 0.00000 0.00046 0.00045 1.98098 A13 1.91991 -0.00011 0.00000 0.00021 0.00021 1.92012 A14 1.90572 0.00005 0.00000 -0.00019 -0.00019 1.90553 A15 1.98129 0.00003 0.00000 0.00046 0.00045 1.98174 A16 1.85404 -0.00001 0.00000 -0.00051 -0.00051 1.85353 A17 1.92357 0.00008 0.00000 -0.00032 -0.00032 1.92325 A18 1.87435 -0.00004 0.00000 0.00029 0.00029 1.87464 A19 1.88345 0.00000 0.00000 0.00025 0.00025 1.88370 A20 2.02635 -0.00006 0.00000 -0.00069 -0.00069 2.02566 A21 1.90360 0.00003 0.00000 0.00038 0.00038 1.90398 A22 2.35323 0.00003 0.00000 0.00031 0.00031 2.35354 A23 2.02599 -0.00001 0.00000 0.00068 0.00068 2.02667 A24 1.90357 0.00005 0.00000 -0.00085 -0.00086 1.90272 A25 2.35362 -0.00005 0.00000 0.00017 0.00017 2.35379 A26 2.08812 -0.00006 0.00000 -0.00107 -0.00107 2.08705 A27 2.09947 0.00011 0.00000 0.00206 0.00206 2.10154 A28 1.62530 -0.00034 0.00000 -0.00211 -0.00210 1.62320 A29 2.02463 -0.00009 0.00000 -0.00133 -0.00133 2.02330 A30 1.74012 0.00041 0.00000 0.00186 0.00185 1.74197 A31 1.70163 0.00007 0.00000 0.00128 0.00128 1.70291 A32 2.09201 -0.00008 0.00000 0.00035 0.00035 2.09236 A33 2.10155 0.00000 0.00000 -0.00009 -0.00009 2.10146 A34 1.61775 -0.00025 0.00000 -0.00105 -0.00105 1.61670 A35 2.02298 0.00001 0.00000 -0.00036 -0.00036 2.02262 A36 1.73490 0.00045 0.00000 0.00004 0.00004 1.73493 A37 1.70365 -0.00002 0.00000 0.00131 0.00131 1.70496 A38 1.74120 0.00020 0.00000 0.00019 0.00020 1.74140 A39 2.10016 -0.00008 0.00000 0.00140 0.00140 2.10155 A40 1.86689 -0.00010 0.00000 -0.00086 -0.00086 1.86603 A41 1.56464 0.00000 0.00000 -0.00091 -0.00091 1.56373 A42 1.87775 -0.00004 0.00000 0.00074 0.00074 1.87849 A43 2.19753 0.00010 0.00000 -0.00042 -0.00042 2.19711 A44 1.73674 0.00011 0.00000 0.00118 0.00118 1.73793 A45 1.86721 0.00001 0.00000 0.00103 0.00102 1.86824 A46 2.10224 -0.00009 0.00000 -0.00118 -0.00118 2.10106 A47 1.87243 0.00005 0.00000 -0.00030 -0.00031 1.87212 A48 1.56338 -0.00005 0.00000 0.00048 0.00048 1.56386 A49 2.20065 0.00003 0.00000 -0.00057 -0.00057 2.20008 D1 -0.00533 0.00010 0.00000 0.00242 0.00242 -0.00291 D2 2.96957 0.00010 0.00000 0.00284 0.00284 2.97240 D3 -2.97482 0.00000 0.00000 0.00079 0.00079 -2.97403 D4 0.00008 0.00000 0.00000 0.00120 0.00120 0.00128 D5 2.71992 -0.00025 0.00000 -0.00023 -0.00023 2.71969 D6 -0.02205 -0.00006 0.00000 0.00013 0.00013 -0.02191 D7 -1.77520 0.00011 0.00000 -0.00075 -0.00075 -1.77595 D8 -0.59442 -0.00014 0.00000 0.00148 0.00148 -0.59294 D9 2.94680 0.00004 0.00000 0.00184 0.00184 2.94864 D10 1.19365 0.00022 0.00000 0.00096 0.00096 1.19461 D11 0.60230 0.00013 0.00000 0.00035 0.00035 0.60265 D12 -2.95068 -0.00003 0.00000 -0.00091 -0.00092 -2.95160 D13 -1.19566 -0.00013 0.00000 -0.00036 -0.00036 -1.19602 D14 -2.70657 0.00013 0.00000 0.00069 0.00069 -2.70588 D15 0.02363 -0.00002 0.00000 -0.00057 -0.00057 0.02305 D16 1.77865 -0.00013 0.00000 -0.00001 -0.00001 1.77864 D17 2.04606 -0.00012 0.00000 0.00977 0.00977 2.05583 D18 0.01788 -0.00007 0.00000 0.01037 0.01037 0.02825 D19 -2.07264 -0.00007 0.00000 0.00984 0.00985 -2.06280 D20 0.01374 0.00007 0.00000 0.00924 0.00924 0.02298 D21 -2.01444 0.00012 0.00000 0.00985 0.00985 -2.00459 D22 2.17822 0.00012 0.00000 0.00932 0.00932 2.18754 D23 -2.14885 -0.00010 0.00000 0.00691 0.00692 -2.14194 D24 2.10615 -0.00005 0.00000 0.00752 0.00752 2.11367 D25 0.01563 -0.00005 0.00000 0.00699 0.00700 0.02262 D26 1.52196 -0.00003 0.00000 -0.00721 -0.00721 1.51475 D27 -1.22531 0.00008 0.00000 -0.00678 -0.00678 -1.23209 D28 -3.02886 -0.00020 0.00000 -0.00886 -0.00886 -3.03772 D29 -2.74618 -0.00007 0.00000 -0.00677 -0.00677 -2.75295 D30 0.78973 0.00003 0.00000 -0.00634 -0.00634 0.78339 D31 -1.01382 -0.00024 0.00000 -0.00842 -0.00842 -1.02224 D32 -0.58490 -0.00010 0.00000 -0.00486 -0.00486 -0.58976 D33 2.95102 0.00001 0.00000 -0.00443 -0.00443 2.94659 D34 1.14747 -0.00026 0.00000 -0.00651 -0.00651 1.14095 D35 0.56008 0.00019 0.00000 -0.00570 -0.00570 0.55438 D36 -2.96380 0.00001 0.00000 -0.00600 -0.00599 -2.96980 D37 -1.16123 0.00024 0.00000 -0.00457 -0.00457 -1.16580 D38 2.72257 0.00014 0.00000 -0.00533 -0.00533 2.71723 D39 -0.80131 -0.00004 0.00000 -0.00563 -0.00563 -0.80694 D40 1.00126 0.00018 0.00000 -0.00421 -0.00421 0.99706 D41 -1.54820 0.00014 0.00000 -0.00595 -0.00594 -1.55414 D42 1.21111 -0.00004 0.00000 -0.00624 -0.00624 1.20487 D43 3.01368 0.00018 0.00000 -0.00482 -0.00482 3.00887 D44 3.13274 -0.00010 0.00000 -0.00349 -0.00349 3.12924 D45 -0.00689 -0.00014 0.00000 -0.00331 -0.00331 -0.01020 D46 -3.13166 0.00016 0.00000 0.00627 0.00626 -3.12540 D47 0.00931 0.00010 0.00000 0.00497 0.00497 0.01428 D48 -1.95136 0.00012 0.00000 -0.00033 -0.00033 -1.95169 D49 2.66746 0.00002 0.00000 0.00031 0.00031 2.66777 D50 0.00173 0.00013 0.00000 0.00029 0.00029 0.00202 D51 1.19272 0.00007 0.00000 -0.00009 -0.00009 1.19263 D52 -0.47165 -0.00003 0.00000 0.00054 0.00054 -0.47111 D53 -3.13738 0.00007 0.00000 0.00053 0.00053 -3.13685 D54 1.93738 0.00008 0.00000 -0.00436 -0.00436 1.93302 D55 -0.00824 -0.00002 0.00000 -0.00480 -0.00480 -0.01304 D56 -2.68516 0.00007 0.00000 -0.00334 -0.00334 -2.68850 D57 -1.20501 0.00001 0.00000 -0.00600 -0.00600 -1.21101 D58 3.13256 -0.00009 0.00000 -0.00644 -0.00644 3.12612 D59 0.45564 0.00000 0.00000 -0.00498 -0.00498 0.45066 D60 2.97012 0.00012 0.00000 -0.00112 -0.00112 2.96899 D61 -1.20551 0.00006 0.00000 0.00014 0.00014 -1.20537 D62 1.02554 0.00016 0.00000 -0.00049 -0.00049 1.02505 D63 0.86204 0.00020 0.00000 0.00016 0.00017 0.86220 D64 2.96959 0.00013 0.00000 0.00143 0.00143 2.97102 D65 -1.08254 0.00024 0.00000 0.00079 0.00080 -1.08175 D66 -1.19931 0.00018 0.00000 0.00077 0.00077 -1.19854 D67 0.90824 0.00012 0.00000 0.00203 0.00203 0.91028 D68 3.13929 0.00022 0.00000 0.00140 0.00140 3.14070 D69 -2.98571 -0.00019 0.00000 -0.00296 -0.00296 -2.98867 D70 -1.04420 -0.00012 0.00000 -0.00146 -0.00146 -1.04567 D71 1.18846 -0.00010 0.00000 -0.00196 -0.00196 1.18650 D72 -0.87618 -0.00026 0.00000 -0.00282 -0.00283 -0.87900 D73 1.06533 -0.00019 0.00000 -0.00133 -0.00133 1.06400 D74 -2.98520 -0.00017 0.00000 -0.00182 -0.00182 -2.98702 D75 1.18272 -0.00014 0.00000 -0.00285 -0.00285 1.17987 D76 3.12422 -0.00008 0.00000 -0.00135 -0.00135 3.12287 D77 -0.92630 -0.00005 0.00000 -0.00185 -0.00185 -0.92815 D78 0.00385 -0.00006 0.00000 0.00267 0.00267 0.00653 D79 -1.84648 -0.00021 0.00000 0.00105 0.00105 -1.84543 D80 2.64700 -0.00020 0.00000 0.00093 0.00093 2.64794 D81 1.86125 0.00010 0.00000 0.00283 0.00283 1.86408 D82 0.01092 -0.00004 0.00000 0.00121 0.00121 0.01213 D83 -1.77879 -0.00004 0.00000 0.00109 0.00109 -1.77769 D84 -2.62773 0.00012 0.00000 0.00203 0.00203 -2.62570 D85 1.80512 -0.00003 0.00000 0.00040 0.00040 1.80553 D86 0.01542 -0.00002 0.00000 0.00029 0.00029 0.01571 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.023912 0.001800 NO RMS Displacement 0.003900 0.001200 NO Predicted change in Energy=-5.274529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088398 2.259693 -0.705147 2 1 0 -5.249585 3.233877 -1.188976 3 6 0 -4.363267 2.173538 0.485276 4 1 0 -3.944338 3.078297 0.948639 5 6 0 -4.391676 -0.317877 0.393795 6 1 0 -3.325819 -0.582753 0.145002 7 1 0 -4.785728 -1.152368 1.036601 8 6 0 -5.196938 -0.227239 -0.894699 9 1 0 -6.013388 -0.999910 -0.893300 10 1 0 -4.529358 -0.477149 -1.766528 11 8 0 -7.544273 -0.948754 1.360066 12 6 0 -6.684154 -0.251479 2.231741 13 6 0 -7.882797 -0.083164 0.300197 14 8 0 -6.307347 -0.864776 3.217383 15 8 0 -8.643698 -0.534976 -0.540481 16 6 0 -4.360468 0.955885 1.165680 17 1 0 -3.956239 0.889495 2.189051 18 6 0 -5.769178 1.125018 -1.144858 19 1 0 -6.494626 1.195166 -1.971813 20 6 0 -6.453003 1.117290 1.695551 21 1 0 -6.210560 1.942014 2.370238 22 6 0 -7.190438 1.218693 0.497514 23 1 0 -7.607125 2.135825 0.074580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099594 0.000000 3 C 1.396547 2.170945 0.000000 4 H 2.171173 2.509437 1.099452 0.000000 5 C 2.887380 3.981976 2.493256 3.470153 0.000000 6 H 3.450932 4.477392 2.964662 3.798905 1.126103 7 H 3.842844 4.940395 3.397658 4.314417 1.124656 8 C 2.496506 3.474003 2.891897 3.986661 1.522129 9 H 3.393526 4.312282 3.833294 4.930059 2.179847 10 H 2.988204 3.824136 3.482004 4.511715 2.170558 11 O 4.537682 5.409031 4.542330 5.417190 3.357164 12 C 4.180638 5.089892 3.783830 4.498928 2.939032 13 C 3.782640 4.489343 4.184979 5.091834 3.500254 14 O 5.160851 6.110140 4.524954 5.126289 3.455653 15 O 4.525202 5.113199 5.168203 6.112054 4.358864 16 C 2.393698 3.394729 1.394860 2.173684 1.489715 17 H 3.396411 4.310445 2.171932 2.515873 2.206874 18 C 1.394380 2.172374 2.394435 3.395301 2.519308 19 H 2.171437 2.513822 3.396644 4.310358 3.508247 20 C 2.988408 3.774739 2.635797 3.270601 2.829017 21 H 3.289097 3.906455 2.649373 2.906518 3.510238 22 C 2.636029 3.266822 2.984088 3.768131 3.194507 23 H 2.639565 2.891416 3.269971 3.881783 4.057297 6 7 8 9 10 6 H 0.000000 7 H 1.802982 0.000000 8 C 2.169897 2.180567 0.000000 9 H 2.911206 2.292359 1.124105 0.000000 10 H 2.261328 2.894681 1.126146 1.799487 0.000000 11 O 4.405189 2.784898 3.333846 2.724680 4.368949 12 C 3.967699 2.417433 3.462228 3.282675 4.547552 13 C 4.586908 3.358173 2.943191 2.399906 3.958804 14 O 4.290521 2.674667 4.306817 4.123395 5.305739 15 O 5.362090 4.213347 3.478552 2.694286 4.293522 16 C 2.116527 2.154585 2.518854 3.285830 3.268020 17 H 2.596743 2.487045 3.506557 4.159639 4.224072 18 C 3.248111 3.303396 1.489510 2.153657 2.119097 19 H 4.205144 4.181124 2.206220 2.492617 2.588641 20 C 3.882477 2.892294 3.177240 3.373121 4.269501 21 H 4.432590 3.658406 4.048815 4.398236 5.078546 22 C 4.278405 3.419821 2.828961 2.870890 3.883699 23 H 5.072002 4.438240 3.511776 3.648235 4.437337 11 12 13 14 15 11 O 0.000000 12 C 1.409190 0.000000 13 C 1.409669 2.279460 0.000000 14 O 2.233084 1.220494 3.406308 0.000000 15 O 2.234284 3.406670 1.220592 4.437212 0.000000 16 C 3.715111 2.827319 3.772994 3.363722 4.845587 17 H 4.115867 2.957223 4.464493 3.108479 5.608185 18 C 3.704880 3.759435 2.831126 4.824733 3.373976 19 H 4.098727 4.449558 2.953502 5.586249 3.108153 20 C 2.360500 1.488106 2.330754 2.503152 3.539629 21 H 3.340027 2.248308 3.344069 2.933444 4.530776 22 C 2.359453 2.329222 1.487658 3.538132 2.502949 23 H 3.342312 3.347303 2.247401 4.535442 2.930182 16 17 18 19 20 16 C 0.000000 17 H 1.102314 0.000000 18 C 2.711394 3.802259 0.000000 19 H 3.802071 4.883608 1.102292 0.000000 20 C 2.164605 2.555242 2.921575 3.668427 0.000000 21 H 2.417902 2.494512 3.635685 4.414961 1.092773 22 C 2.919631 3.664658 2.173969 2.565596 1.410456 23 H 3.622642 4.399238 2.426274 2.512014 2.235388 21 22 23 21 H 0.000000 22 C 2.233932 0.000000 23 H 2.694068 1.092535 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 -2.301224 0.730298 -0.648882 2 1 0 -2.904079 1.305216 -1.366616 3 6 0 -2.316492 -0.665971 -0.672235 4 1 0 -2.933346 -1.203734 -1.406467 5 6 0 -0.978005 -0.776721 1.428363 6 1 0 -1.720853 -1.139156 2.193168 7 1 0 0.022585 -1.187697 1.736209 8 6 0 -0.944987 0.744936 1.447054 9 1 0 0.078885 1.103966 1.740986 10 1 0 -1.649606 1.120540 2.241181 11 8 0 2.079485 -0.016255 0.269053 12 6 0 1.411836 -1.147245 -0.241751 13 6 0 1.437418 1.132067 -0.237181 14 8 0 1.858959 -2.231640 0.095552 15 8 0 1.910685 2.205267 0.100614 16 6 0 -1.386021 -1.345969 0.113552 17 1 0 -1.241351 -2.432059 -0.007185 18 6 0 -1.356483 1.364920 0.156732 19 1 0 -1.187605 2.450659 0.068994 20 6 0 0.283740 -0.698958 -1.102505 21 1 0 -0.075067 -1.331636 -1.918060 22 6 0 0.296784 0.711415 -1.094579 23 1 0 -0.061993 1.362304 -1.895363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210601 0.8811889 0.6753457 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6192729675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001204 0.000466 0.002021 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503988322389E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9989 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 -0.000077237 -0.000031423 0.000009936 2 1 0.000134592 -0.000042202 -0.000059678 3 6 -0.000043516 -0.000048075 -0.000150536 4 1 -0.000064434 -0.000009574 0.000044735 5 6 -0.000135208 -0.000156537 0.000095655 6 1 -0.000021313 -0.000273363 0.000076531 7 1 0.000293239 0.000243519 -0.000366790 8 6 0.000238417 -0.000102996 -0.000233730 9 1 0.000096707 -0.000118213 -0.000095486 10 1 0.000083240 0.000099075 0.000040656 11 8 -0.000115826 -0.000311175 -0.000262271 12 6 -0.000164617 -0.000068575 0.000471932 13 6 -0.000061582 -0.000026998 -0.000084127 14 8 0.000076946 -0.000058742 0.000283356 15 8 0.000048988 0.000013906 0.000131866 16 6 -0.000091391 0.000209465 0.000079440 17 1 0.000019368 -0.000122081 -0.000040175 18 6 -0.000386675 0.000112493 0.000490752 19 1 -0.000019416 -0.000086431 0.000048308 20 6 0.000055124 0.000372070 -0.000256493 21 1 0.000001038 -0.000043015 0.000024613 22 6 0.000156775 0.000419819 -0.000406182 23 1 -0.000023220 0.000029053 0.000157689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490752 RMS 0.000182357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493075 RMS 0.000110912 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 39 40 41 42 43 44 45 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09241 0.00273 0.00437 0.00875 0.00965 Eigenvalues --- 0.01166 0.01414 0.01449 0.01724 0.02400 Eigenvalues --- 0.02824 0.03034 0.03219 0.03299 0.03657 Eigenvalues --- 0.03908 0.04066 0.04193 0.04643 0.04889 Eigenvalues --- 0.05781 0.05920 0.06198 0.06554 0.07075 Eigenvalues --- 0.07625 0.08213 0.08964 0.09345 0.10124 Eigenvalues --- 0.10847 0.11055 0.11294 0.14364 0.14820 Eigenvalues --- 0.16175 0.17712 0.19988 0.24937 0.30287 Eigenvalues --- 0.32360 0.32833 0.33741 0.36128 0.36439 Eigenvalues --- 0.37770 0.39409 0.40108 0.40513 0.40936 Eigenvalues --- 0.42116 0.43081 0.43127 0.45603 0.47581 Eigenvalues --- 0.48819 0.49237 0.60970 0.66875 0.70015 Eigenvalues --- 0.93363 1.01315 1.06269 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D84 1 -0.60158 -0.50375 -0.21815 0.14662 0.14187 D59 D52 D49 D56 D8 1 0.14146 -0.13185 -0.13161 0.12539 -0.12538 RFO step: Lambda0=5.286305922D-08 Lambda=-6.25647261D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228081 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 -0.00003 0.00000 -0.00001 -0.00001 2.07792 R2 2.63909 -0.00018 0.00000 -0.00071 -0.00071 2.63838 R3 2.63500 -0.00013 0.00000 -0.00027 -0.00027 2.63473 R4 2.07766 -0.00001 0.00000 -0.00003 -0.00003 2.07764 R5 2.63590 -0.00008 0.00000 -0.00016 -0.00016 2.63575 R6 2.12803 0.00003 0.00000 -0.00001 -0.00001 2.12802 R7 2.12529 -0.00049 0.00000 -0.00050 -0.00050 2.12479 R8 2.87641 -0.00002 0.00000 0.00019 0.00019 2.87660 R9 2.81515 0.00027 0.00000 0.00053 0.00053 2.81569 R10 2.12425 0.00001 0.00000 0.00002 0.00002 2.12427 R11 2.12811 0.00000 0.00000 -0.00006 -0.00006 2.12805 R12 2.81477 0.00019 0.00000 0.00025 0.00025 2.81501 R13 2.66298 0.00030 0.00000 0.00068 0.00068 2.66366 R14 2.66389 0.00012 0.00000 -0.00011 -0.00011 2.66378 R15 2.30640 0.00028 0.00000 0.00017 0.00017 2.30657 R16 2.81211 0.00044 0.00000 -0.00007 -0.00007 2.81205 R17 2.30658 -0.00013 0.00000 -0.00008 -0.00008 2.30651 R18 2.81127 0.00018 0.00000 0.00054 0.00054 2.81181 R19 2.08307 -0.00002 0.00000 -0.00001 -0.00001 2.08306 R20 4.09051 0.00014 0.00000 0.00027 0.00027 4.09078 R21 2.08303 -0.00003 0.00000 -0.00004 -0.00004 2.08300 R22 4.10821 -0.00009 0.00000 -0.00069 -0.00069 4.10751 R23 2.06504 -0.00002 0.00000 -0.00002 -0.00002 2.06502 R24 2.66538 0.00010 0.00000 0.00015 0.00015 2.66553 R25 2.06459 -0.00003 0.00000 -0.00017 -0.00017 2.06442 A1 2.10114 -0.00003 0.00000 -0.00020 -0.00020 2.10094 A2 2.10670 0.00002 0.00000 0.00004 0.00004 2.10674 A3 2.06247 0.00001 0.00000 0.00013 0.00013 2.06260 A4 2.10171 -0.00001 0.00000 0.00026 0.00026 2.10197 A5 2.06087 0.00005 0.00000 -0.00011 -0.00011 2.06077 A6 2.10834 -0.00005 0.00000 -0.00016 -0.00016 2.10818 A7 1.85811 -0.00013 0.00000 -0.00083 -0.00083 1.85728 A8 1.90468 0.00006 0.00000 0.00070 0.00070 1.90538 A9 1.87105 0.00006 0.00000 0.00086 0.00086 1.87192 A10 1.92053 -0.00006 0.00000 -0.00035 -0.00035 1.92019 A11 1.92370 0.00014 0.00000 -0.00027 -0.00027 1.92343 A12 1.98098 -0.00008 0.00000 -0.00012 -0.00012 1.98086 A13 1.92012 -0.00006 0.00000 -0.00022 -0.00022 1.91990 A14 1.90553 0.00004 0.00000 0.00014 0.00014 1.90566 A15 1.98174 -0.00003 0.00000 -0.00039 -0.00039 1.98135 A16 1.85353 -0.00001 0.00000 0.00024 0.00024 1.85377 A17 1.92325 0.00008 0.00000 0.00009 0.00009 1.92334 A18 1.87464 0.00000 0.00000 0.00020 0.00020 1.87484 A19 1.88370 -0.00005 0.00000 -0.00022 -0.00022 1.88348 A20 2.02566 0.00014 0.00000 0.00065 0.00065 2.02631 A21 1.90398 -0.00010 0.00000 -0.00040 -0.00040 1.90358 A22 2.35354 -0.00004 0.00000 -0.00025 -0.00025 2.35329 A23 2.02667 -0.00014 0.00000 -0.00057 -0.00057 2.02610 A24 1.90272 0.00016 0.00000 0.00068 0.00067 1.90339 A25 2.35379 -0.00002 0.00000 -0.00010 -0.00010 2.35369 A26 2.08705 -0.00005 0.00000 0.00024 0.00024 2.08729 A27 2.10154 0.00006 0.00000 -0.00023 -0.00023 2.10130 A28 1.62320 -0.00020 0.00000 -0.00092 -0.00092 1.62228 A29 2.02330 -0.00004 0.00000 0.00053 0.00053 2.02383 A30 1.74197 0.00033 0.00000 0.00086 0.00086 1.74283 A31 1.70291 -0.00003 0.00000 -0.00129 -0.00129 1.70163 A32 2.09236 -0.00003 0.00000 -0.00030 -0.00030 2.09206 A33 2.10146 0.00003 0.00000 0.00026 0.00026 2.10172 A34 1.61670 -0.00017 0.00000 0.00074 0.00074 1.61744 A35 2.02262 -0.00005 0.00000 -0.00032 -0.00032 2.02231 A36 1.73493 0.00036 0.00000 0.00062 0.00062 1.73555 A37 1.70496 -0.00005 0.00000 -0.00043 -0.00043 1.70453 A38 1.74140 0.00011 0.00000 -0.00215 -0.00215 1.73925 A39 2.10155 -0.00013 0.00000 -0.00043 -0.00043 2.10112 A40 1.86603 0.00007 0.00000 0.00089 0.00088 1.86692 A41 1.56373 0.00003 0.00000 0.00057 0.00057 1.56430 A42 1.87849 -0.00009 0.00000 -0.00023 -0.00024 1.87826 A43 2.19711 0.00003 0.00000 0.00032 0.00032 2.19743 A44 1.73793 0.00006 0.00000 -0.00064 -0.00064 1.73729 A45 1.86824 -0.00008 0.00000 -0.00094 -0.00094 1.86730 A46 2.10106 0.00004 0.00000 0.00098 0.00098 2.10204 A47 1.87212 0.00003 0.00000 0.00003 0.00003 1.87215 A48 1.56386 -0.00001 0.00000 0.00046 0.00046 1.56431 A49 2.20008 0.00001 0.00000 0.00006 0.00006 2.20014 D1 -0.00291 0.00007 0.00000 0.00086 0.00086 -0.00205 D2 2.97240 0.00005 0.00000 0.00081 0.00081 2.97322 D3 -2.97403 0.00003 0.00000 0.00109 0.00109 -2.97294 D4 0.00128 0.00001 0.00000 0.00105 0.00105 0.00233 D5 2.71969 -0.00021 0.00000 -0.00158 -0.00158 2.71811 D6 -0.02191 -0.00005 0.00000 -0.00048 -0.00048 -0.02239 D7 -1.77595 0.00011 0.00000 -0.00047 -0.00047 -1.77642 D8 -0.59294 -0.00017 0.00000 -0.00184 -0.00184 -0.59478 D9 2.94864 -0.00001 0.00000 -0.00074 -0.00074 2.94790 D10 1.19461 0.00015 0.00000 -0.00073 -0.00073 1.19388 D11 0.60265 0.00012 0.00000 -0.00061 -0.00061 0.60204 D12 -2.95160 0.00002 0.00000 0.00099 0.00099 -2.95061 D13 -1.19602 -0.00013 0.00000 -0.00110 -0.00110 -1.19712 D14 -2.70588 0.00010 0.00000 -0.00061 -0.00061 -2.70649 D15 0.02305 0.00001 0.00000 0.00099 0.00099 0.02404 D16 1.77864 -0.00015 0.00000 -0.00111 -0.00111 1.77753 D17 2.05583 -0.00014 0.00000 -0.00268 -0.00268 2.05315 D18 0.02825 -0.00011 0.00000 -0.00292 -0.00292 0.02533 D19 -2.06280 -0.00011 0.00000 -0.00302 -0.00302 -2.06582 D20 0.02298 0.00002 0.00000 -0.00189 -0.00189 0.02109 D21 -2.00459 0.00005 0.00000 -0.00213 -0.00213 -2.00673 D22 2.18754 0.00004 0.00000 -0.00223 -0.00223 2.18531 D23 -2.14194 -0.00007 0.00000 -0.00118 -0.00118 -2.14311 D24 2.11367 -0.00004 0.00000 -0.00142 -0.00142 2.11225 D25 0.02262 -0.00004 0.00000 -0.00151 -0.00151 0.02111 D26 1.51475 0.00001 0.00000 0.00232 0.00232 1.51707 D27 -1.23209 0.00008 0.00000 0.00096 0.00096 -1.23113 D28 -3.03772 -0.00004 0.00000 0.00182 0.00182 -3.03590 D29 -2.75295 -0.00004 0.00000 0.00167 0.00167 -2.75128 D30 0.78339 0.00004 0.00000 0.00031 0.00031 0.78371 D31 -1.02224 -0.00009 0.00000 0.00117 0.00117 -1.02107 D32 -0.58976 -0.00006 0.00000 0.00092 0.00092 -0.58884 D33 2.94659 0.00001 0.00000 -0.00044 -0.00044 2.94615 D34 1.14095 -0.00012 0.00000 0.00042 0.00042 1.14137 D35 0.55438 0.00015 0.00000 0.00193 0.00193 0.55630 D36 -2.96980 0.00002 0.00000 0.00101 0.00101 -2.96879 D37 -1.16580 0.00015 0.00000 0.00076 0.00076 -1.16504 D38 2.71723 0.00010 0.00000 0.00142 0.00142 2.71866 D39 -0.80694 -0.00003 0.00000 0.00050 0.00050 -0.80644 D40 0.99706 0.00010 0.00000 0.00025 0.00025 0.99731 D41 -1.55414 0.00013 0.00000 0.00186 0.00186 -1.55228 D42 1.20487 -0.00001 0.00000 0.00094 0.00094 1.20581 D43 3.00887 0.00012 0.00000 0.00069 0.00069 3.00956 D44 3.12924 -0.00003 0.00000 -0.00171 -0.00171 3.12753 D45 -0.01020 -0.00007 0.00000 -0.00131 -0.00131 -0.01151 D46 -3.12540 0.00007 0.00000 0.00010 0.00010 -3.12530 D47 0.01428 0.00003 0.00000 0.00032 0.00032 0.01459 D48 -1.95169 0.00012 0.00000 0.00269 0.00269 -1.94900 D49 2.66777 0.00005 0.00000 0.00342 0.00342 2.67118 D50 0.00202 0.00009 0.00000 0.00185 0.00185 0.00387 D51 1.19263 0.00006 0.00000 0.00319 0.00319 1.19582 D52 -0.47111 -0.00001 0.00000 0.00392 0.00392 -0.46719 D53 -3.13685 0.00003 0.00000 0.00236 0.00236 -3.13450 D54 1.93302 0.00005 0.00000 0.00035 0.00035 1.93337 D55 -0.01304 0.00002 0.00000 0.00085 0.00085 -0.01219 D56 -2.68850 0.00008 0.00000 0.00072 0.00072 -2.68777 D57 -1.21101 0.00000 0.00000 0.00062 0.00062 -1.21039 D58 3.12612 -0.00003 0.00000 0.00112 0.00112 3.12724 D59 0.45066 0.00003 0.00000 0.00099 0.00099 0.45166 D60 2.96899 0.00012 0.00000 0.00255 0.00255 2.97154 D61 -1.20537 0.00000 0.00000 0.00202 0.00202 -1.20336 D62 1.02505 0.00002 0.00000 0.00253 0.00253 1.02758 D63 0.86220 0.00017 0.00000 0.00238 0.00238 0.86458 D64 2.97102 0.00005 0.00000 0.00184 0.00184 2.97286 D65 -1.08175 0.00007 0.00000 0.00236 0.00236 -1.07939 D66 -1.19854 0.00014 0.00000 0.00196 0.00196 -1.19658 D67 0.91028 0.00002 0.00000 0.00143 0.00143 0.91171 D68 3.14070 0.00004 0.00000 0.00194 0.00194 -3.14055 D69 -2.98867 -0.00001 0.00000 0.00368 0.00368 -2.98498 D70 -1.04567 -0.00007 0.00000 0.00241 0.00241 -1.04325 D71 1.18650 -0.00006 0.00000 0.00266 0.00266 1.18916 D72 -0.87900 -0.00003 0.00000 0.00363 0.00364 -0.87537 D73 1.06400 -0.00009 0.00000 0.00236 0.00236 1.06636 D74 -2.98702 -0.00008 0.00000 0.00261 0.00261 -2.98441 D75 1.17987 0.00000 0.00000 0.00334 0.00334 1.18321 D76 3.12287 -0.00006 0.00000 0.00207 0.00207 3.12494 D77 -0.92815 -0.00005 0.00000 0.00232 0.00232 -0.92583 D78 0.00653 -0.00006 0.00000 -0.00160 -0.00160 0.00492 D79 -1.84543 -0.00011 0.00000 -0.00051 -0.00051 -1.84594 D80 2.64794 -0.00012 0.00000 -0.00117 -0.00117 2.64676 D81 1.86408 0.00005 0.00000 -0.00375 -0.00375 1.86033 D82 0.01213 0.00001 0.00000 -0.00266 -0.00266 0.00947 D83 -1.77769 -0.00001 0.00000 -0.00332 -0.00332 -1.78101 D84 -2.62570 0.00003 0.00000 -0.00303 -0.00303 -2.62873 D85 1.80553 -0.00001 0.00000 -0.00194 -0.00194 1.80359 D86 0.01571 -0.00002 0.00000 -0.00260 -0.00260 0.01311 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.009476 0.001800 NO RMS Displacement 0.002281 0.001200 NO Predicted change in Energy=-3.102682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.087732 2.259882 -0.704390 2 1 0 -5.247709 3.234457 -1.187817 3 6 0 -4.363393 2.172719 0.486001 4 1 0 -3.944431 3.076884 0.950460 5 6 0 -4.393209 -0.318957 0.392590 6 1 0 -3.327645 -0.586374 0.145289 7 1 0 -4.789298 -1.152845 1.034463 8 6 0 -5.197475 -0.226577 -0.896520 9 1 0 -6.013934 -0.999253 -0.896552 10 1 0 -4.529288 -0.475153 -1.768225 11 8 0 -7.540566 -0.949481 1.361199 12 6 0 -6.682970 -0.249269 2.233586 13 6 0 -7.880001 -0.085238 0.300597 14 8 0 -6.306679 -0.859761 3.221274 15 8 0 -8.638908 -0.539858 -0.540310 16 6 0 -4.361272 0.954579 1.165363 17 1 0 -3.958392 0.887683 2.189229 18 6 0 -5.769573 1.126250 -1.144701 19 1 0 -6.495113 1.197341 -1.971468 20 6 0 -6.453678 1.118989 1.695396 21 1 0 -6.210829 1.944407 2.369070 22 6 0 -7.191023 1.218865 0.497081 23 1 0 -7.609280 2.135056 0.073896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099586 0.000000 3 C 1.396172 2.170477 0.000000 4 H 2.170981 2.509102 1.099439 0.000000 5 C 2.887237 3.981784 2.493605 3.470498 0.000000 6 H 3.452685 4.479126 2.966724 3.801076 1.126098 7 H 3.841793 4.939340 3.397290 4.314100 1.124391 8 C 2.496284 3.473633 2.892002 3.986766 1.522230 9 H 3.393631 4.312335 3.833685 4.930435 2.179780 10 H 2.987310 3.822853 3.481420 4.511128 2.170723 11 O 4.536856 5.409252 4.539662 5.414103 3.352852 12 C 4.179991 5.089432 3.781603 4.495476 2.938899 13 C 3.782374 4.490513 4.183214 5.090192 3.495827 14 O 5.160314 6.109347 4.522612 5.121913 3.457642 15 O 4.525076 5.115168 5.166374 6.110755 4.352592 16 C 2.393228 3.394270 1.394777 2.173504 1.489998 17 H 3.395787 4.309771 2.171711 2.515421 2.207477 18 C 1.394239 2.172265 2.394082 3.394970 2.519180 19 H 2.171452 2.513954 3.396285 4.310027 3.507982 20 C 2.987711 3.773922 2.634820 3.268732 2.830287 21 H 3.287405 3.904264 2.647848 2.903708 3.511842 22 C 2.636490 3.267715 2.984200 3.768043 3.194304 23 H 2.641877 2.894412 3.272161 3.884138 4.057938 6 7 8 9 10 6 H 0.000000 7 H 1.802207 0.000000 8 C 2.170503 2.180201 0.000000 9 H 2.910679 2.291755 1.124115 0.000000 10 H 2.262268 2.895156 1.126114 1.799630 0.000000 11 O 4.399885 2.778054 3.333161 2.725898 4.368761 12 C 3.966463 2.416679 3.464791 3.287529 4.550150 13 C 4.582489 3.351236 2.940921 2.398081 3.957188 14 O 4.290812 2.677776 4.311321 4.130575 5.310569 15 O 5.355532 4.204183 3.473974 2.688575 4.289631 16 C 2.117421 2.154432 2.519073 3.286373 3.267768 17 H 2.597763 2.487497 3.506957 4.160267 4.224297 18 C 3.249641 3.302115 1.489641 2.153846 2.119335 19 H 4.206562 4.179569 2.206110 2.492389 2.589018 20 C 3.883707 2.892788 3.179092 3.376169 4.270976 21 H 4.434277 3.659904 4.050203 4.400931 5.079278 22 C 4.278824 3.417904 2.829428 2.871898 3.884088 23 H 5.073823 4.436810 3.512239 3.648396 4.437675 11 12 13 14 15 11 O 0.000000 12 C 1.409548 0.000000 13 C 1.409613 2.279525 0.000000 14 O 2.233921 1.220583 3.406696 0.000000 15 O 2.233804 3.406557 1.220551 4.437470 0.000000 16 C 3.711025 2.825002 3.769681 3.362025 4.841573 17 H 4.110082 2.952618 4.460103 3.103729 5.603167 18 C 3.704674 3.760209 2.830282 4.826434 3.372579 19 H 4.099816 4.450894 2.953846 5.588537 3.108365 20 C 2.360419 1.488070 2.330241 2.503071 3.539122 21 H 3.340448 2.247997 3.344275 2.932371 4.531185 22 C 2.360213 2.330018 1.487945 3.538923 2.503130 23 H 3.343088 3.347733 2.248197 4.535602 2.931305 16 17 18 19 20 16 C 0.000000 17 H 1.102310 0.000000 18 C 2.710937 3.801628 0.000000 19 H 3.801569 4.882852 1.102274 0.000000 20 C 2.164747 2.554178 2.921336 3.667936 0.000000 21 H 2.418580 2.494490 3.634650 4.413525 1.092762 22 C 2.919578 3.663734 2.173602 2.564857 1.410536 23 H 3.624139 4.399949 2.426354 2.510816 2.235413 21 22 23 21 H 0.000000 22 C 2.234174 0.000000 23 H 2.694408 1.092443 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 -2.303108 0.722603 -0.650560 2 1 0 -2.908504 1.293061 -1.369701 3 6 0 -2.313910 -0.673400 -0.669373 4 1 0 -2.928956 -1.215753 -1.401723 5 6 0 -0.974116 -0.772529 1.431387 6 1 0 -1.713665 -1.135857 2.198953 7 1 0 0.028353 -1.178313 1.739039 8 6 0 -0.946677 0.749394 1.444866 9 1 0 0.075857 1.112949 1.737932 10 1 0 -1.653078 1.125276 2.237232 11 8 0 2.078064 -0.012751 0.270116 12 6 0 1.413528 -1.145875 -0.241006 13 6 0 1.434199 1.133554 -0.238245 14 8 0 1.863030 -2.229473 0.096020 15 8 0 1.904953 2.207798 0.099595 16 6 0 -1.381222 -1.347695 0.118549 17 1 0 -1.232511 -2.433537 0.000569 18 6 0 -1.359675 1.362953 0.151805 19 1 0 -1.193801 2.448800 0.059994 20 6 0 0.284947 -0.700154 -1.102395 21 1 0 -0.073668 -1.335334 -1.916072 22 6 0 0.295258 0.710334 -1.097127 23 1 0 -0.063753 1.359005 -1.899479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207996 0.8817105 0.6757270 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6524942068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001077 -0.000091 -0.001008 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504028155464E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9989 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 -0.000221098 0.000253868 -0.000241684 2 1 0.000101003 -0.000017925 -0.000080483 3 6 0.000222617 -0.000046701 0.000067229 4 1 -0.000042974 0.000013988 0.000039259 5 6 -0.000144117 0.000054509 0.000152467 6 1 -0.000041143 -0.000153836 0.000031616 7 1 0.000212479 0.000111357 -0.000241823 8 6 0.000270846 -0.000015317 -0.000101794 9 1 0.000124258 -0.000120715 -0.000131699 10 1 0.000075883 0.000111620 0.000043237 11 8 0.000142579 -0.000090379 0.000045917 12 6 -0.000321671 -0.000166841 0.000367303 13 6 -0.000102624 0.000134115 -0.000060254 14 8 -0.000042969 0.000005823 -0.000009814 15 8 -0.000066649 0.000008137 -0.000012521 16 6 -0.000090447 -0.000014677 0.000110902 17 1 0.000078004 -0.000186468 -0.000065516 18 6 -0.000452035 -0.000172057 0.000341425 19 1 -0.000020439 -0.000064151 0.000024255 20 6 0.000134321 0.000395931 -0.000217346 21 1 -0.000040838 -0.000008177 0.000011823 22 6 0.000280332 -0.000052314 -0.000195177 23 1 -0.000055317 0.000020208 0.000122681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452035 RMS 0.000157347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317841 RMS 0.000089079 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 39 40 41 42 43 44 45 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09139 -0.00092 0.00618 0.00877 0.00908 Eigenvalues --- 0.01184 0.01368 0.01441 0.01775 0.02423 Eigenvalues --- 0.02823 0.03121 0.03271 0.03355 0.03659 Eigenvalues --- 0.03914 0.04071 0.04202 0.04726 0.04877 Eigenvalues --- 0.05786 0.05889 0.06195 0.06565 0.07060 Eigenvalues --- 0.07580 0.08231 0.08917 0.09348 0.10131 Eigenvalues --- 0.10847 0.11067 0.11292 0.14408 0.14861 Eigenvalues --- 0.16166 0.17715 0.19862 0.24694 0.30290 Eigenvalues --- 0.32396 0.32894 0.33687 0.36120 0.36311 Eigenvalues --- 0.37789 0.39410 0.40108 0.40513 0.40944 Eigenvalues --- 0.42029 0.43082 0.43134 0.45604 0.47580 Eigenvalues --- 0.48819 0.49255 0.60964 0.66236 0.68896 Eigenvalues --- 0.92741 1.01337 1.05915 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D59 1 -0.60567 -0.50168 -0.21879 0.14690 0.14162 D84 D49 D56 D52 D8 1 0.13973 -0.12847 0.12542 -0.12535 -0.12183 RFO step: Lambda0=6.046841021D-09 Lambda=-9.39450521D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08836489 RMS(Int)= 0.00276910 Iteration 2 RMS(Cart)= 0.00368115 RMS(Int)= 0.00089693 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00089693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07792 0.00000 0.00000 -0.00015 -0.00015 2.07777 R2 2.63838 0.00015 0.00000 0.00436 0.00491 2.64330 R3 2.63473 0.00006 0.00000 0.01037 0.01077 2.64550 R4 2.07764 0.00001 0.00000 0.00035 0.00035 2.07799 R5 2.63575 0.00003 0.00000 0.00684 0.00696 2.64271 R6 2.12802 -0.00001 0.00000 -0.00099 -0.00099 2.12702 R7 2.12479 -0.00030 0.00000 0.00843 0.00843 2.13322 R8 2.87660 -0.00002 0.00000 0.00127 0.00110 2.87770 R9 2.81569 0.00004 0.00000 -0.00829 -0.00812 2.80757 R10 2.12427 -0.00001 0.00000 -0.00126 -0.00126 2.12301 R11 2.12805 -0.00001 0.00000 0.00061 0.00061 2.12865 R12 2.81501 0.00013 0.00000 -0.00378 -0.00405 2.81096 R13 2.66366 -0.00006 0.00000 -0.00767 -0.00771 2.65595 R14 2.66378 0.00010 0.00000 -0.00058 -0.00047 2.66331 R15 2.30657 -0.00002 0.00000 -0.00244 -0.00244 2.30412 R16 2.81205 0.00032 0.00000 -0.00470 -0.00484 2.80721 R17 2.30651 0.00005 0.00000 0.00198 0.00198 2.30848 R18 2.81181 0.00002 0.00000 -0.00140 -0.00129 2.81052 R19 2.08306 -0.00002 0.00000 0.00035 0.00035 2.08341 R20 4.09078 0.00019 0.00000 -0.01415 -0.01434 4.07643 R21 2.08300 -0.00001 0.00000 -0.00009 -0.00009 2.08291 R22 4.10751 -0.00005 0.00000 -0.04255 -0.04256 4.06496 R23 2.06502 -0.00001 0.00000 -0.00228 -0.00228 2.06274 R24 2.66553 0.00009 0.00000 0.00187 0.00137 2.66690 R25 2.06442 -0.00001 0.00000 0.00326 0.00326 2.06768 A1 2.10094 0.00004 0.00000 0.00504 0.00518 2.10612 A2 2.10674 0.00004 0.00000 -0.00058 -0.00027 2.10647 A3 2.06260 -0.00007 0.00000 -0.00420 -0.00477 2.05783 A4 2.10197 0.00000 0.00000 0.00168 0.00201 2.10398 A5 2.06077 0.00002 0.00000 0.00281 0.00186 2.06263 A6 2.10818 -0.00002 0.00000 -0.00211 -0.00170 2.10649 A7 1.85728 -0.00008 0.00000 0.00866 0.00845 1.86573 A8 1.90538 0.00003 0.00000 -0.00596 -0.00496 1.90042 A9 1.87192 -0.00001 0.00000 -0.00367 -0.00341 1.86851 A10 1.92019 -0.00008 0.00000 -0.00007 -0.00024 1.91995 A11 1.92343 0.00013 0.00000 -0.00698 -0.00641 1.91702 A12 1.98086 0.00001 0.00000 0.00803 0.00669 1.98755 A13 1.91990 -0.00008 0.00000 0.00004 0.00034 1.92024 A14 1.90566 0.00005 0.00000 0.00229 0.00319 1.90886 A15 1.98135 0.00000 0.00000 -0.00202 -0.00406 1.97729 A16 1.85377 -0.00002 0.00000 0.00046 0.00015 1.85392 A17 1.92334 0.00007 0.00000 0.00319 0.00373 1.92707 A18 1.87484 -0.00003 0.00000 -0.00388 -0.00316 1.87167 A19 1.88348 0.00000 0.00000 0.00136 0.00125 1.88473 A20 2.02631 -0.00002 0.00000 -0.00827 -0.00809 2.01823 A21 1.90358 0.00000 0.00000 0.00494 0.00457 1.90814 A22 2.35329 0.00003 0.00000 0.00331 0.00347 2.35676 A23 2.02610 -0.00002 0.00000 0.00662 0.00660 2.03270 A24 1.90339 0.00006 0.00000 -0.00468 -0.00464 1.89875 A25 2.35369 -0.00004 0.00000 -0.00195 -0.00197 2.35172 A26 2.08729 -0.00004 0.00000 0.00518 0.00505 2.09233 A27 2.10130 0.00006 0.00000 0.00437 0.00468 2.10599 A28 1.62228 -0.00018 0.00000 -0.01787 -0.01866 1.60362 A29 2.02383 -0.00006 0.00000 -0.00489 -0.00499 2.01884 A30 1.74283 0.00027 0.00000 -0.00123 -0.00225 1.74058 A31 1.70163 0.00003 0.00000 0.00809 0.00957 1.71120 A32 2.09206 -0.00005 0.00000 -0.01017 -0.01016 2.08189 A33 2.10172 -0.00002 0.00000 -0.01056 -0.01063 2.09109 A34 1.61744 -0.00014 0.00000 0.03289 0.03206 1.64951 A35 2.02231 0.00001 0.00000 0.01400 0.01410 2.03641 A36 1.73555 0.00030 0.00000 -0.01639 -0.01725 1.71830 A37 1.70453 -0.00003 0.00000 -0.00084 0.00067 1.70520 A38 1.73925 0.00015 0.00000 -0.03818 -0.03694 1.70231 A39 2.10112 -0.00007 0.00000 0.02052 0.02033 2.12145 A40 1.86692 -0.00005 0.00000 -0.00594 -0.00567 1.86125 A41 1.56430 0.00000 0.00000 0.02021 0.02219 1.58649 A42 1.87826 -0.00005 0.00000 -0.00734 -0.01146 1.86680 A43 2.19743 0.00007 0.00000 -0.00298 -0.00305 2.19438 A44 1.73729 0.00009 0.00000 0.05243 0.05422 1.79151 A45 1.86730 -0.00001 0.00000 0.00432 0.00387 1.87117 A46 2.10204 -0.00006 0.00000 -0.02582 -0.02644 2.07560 A47 1.87215 0.00003 0.00000 0.01459 0.01012 1.88227 A48 1.56431 -0.00003 0.00000 -0.01406 -0.01216 1.55215 A49 2.20014 0.00002 0.00000 -0.00356 -0.00351 2.19664 D1 -0.00205 0.00006 0.00000 -0.04362 -0.04372 -0.04577 D2 2.97322 0.00004 0.00000 -0.02782 -0.02854 2.94468 D3 -2.97294 0.00000 0.00000 -0.04520 -0.04459 -3.01753 D4 0.00233 -0.00002 0.00000 -0.02940 -0.02941 -0.02708 D5 2.71811 -0.00017 0.00000 -0.00857 -0.00799 2.71012 D6 -0.02239 -0.00004 0.00000 0.00750 0.00729 -0.01510 D7 -1.77642 0.00008 0.00000 -0.00979 -0.01094 -1.78736 D8 -0.59478 -0.00011 0.00000 -0.00642 -0.00656 -0.60134 D9 2.94790 0.00002 0.00000 0.00965 0.00872 2.95662 D10 1.19388 0.00014 0.00000 -0.00763 -0.00952 1.18436 D11 0.60204 0.00012 0.00000 -0.00369 -0.00362 0.59842 D12 -2.95061 -0.00001 0.00000 0.00808 0.00865 -2.94195 D13 -1.19712 -0.00008 0.00000 0.00742 0.00923 -1.18789 D14 -2.70649 0.00009 0.00000 0.01255 0.01195 -2.69454 D15 0.02404 -0.00003 0.00000 0.02432 0.02423 0.04827 D16 1.77753 -0.00010 0.00000 0.02366 0.02481 1.80234 D17 2.05315 -0.00012 0.00000 -0.10035 -0.10013 1.95301 D18 0.02533 -0.00008 0.00000 -0.10225 -0.10236 -0.07703 D19 -2.06582 -0.00008 0.00000 -0.09761 -0.09794 -2.16376 D20 0.02109 0.00001 0.00000 -0.10731 -0.10732 -0.08623 D21 -2.00673 0.00004 0.00000 -0.10921 -0.10954 -2.11627 D22 2.18531 0.00004 0.00000 -0.10457 -0.10512 2.08019 D23 -2.14311 -0.00010 0.00000 -0.10397 -0.10361 -2.24673 D24 2.11225 -0.00006 0.00000 -0.10587 -0.10584 2.00642 D25 0.02111 -0.00006 0.00000 -0.10123 -0.10142 -0.08031 D26 1.51707 -0.00002 0.00000 0.06733 0.06767 1.58474 D27 -1.23113 0.00007 0.00000 0.05407 0.05391 -1.17721 D28 -3.03590 -0.00009 0.00000 0.04688 0.04560 -2.99031 D29 -2.75128 -0.00006 0.00000 0.07193 0.07248 -2.67880 D30 0.78371 0.00004 0.00000 0.05867 0.05872 0.84243 D31 -1.02107 -0.00012 0.00000 0.05148 0.05041 -0.97066 D32 -0.58884 -0.00007 0.00000 0.07237 0.07212 -0.51672 D33 2.94615 0.00003 0.00000 0.05911 0.05836 3.00451 D34 1.14137 -0.00013 0.00000 0.05191 0.05005 1.19142 D35 0.55630 0.00017 0.00000 0.07681 0.07680 0.63311 D36 -2.96879 0.00003 0.00000 0.05628 0.05670 -2.91209 D37 -1.16504 0.00017 0.00000 0.05050 0.05199 -1.11305 D38 2.71866 0.00013 0.00000 0.07784 0.07714 2.79579 D39 -0.80644 -0.00001 0.00000 0.05730 0.05704 -0.74940 D40 0.99731 0.00012 0.00000 0.05152 0.05233 1.04964 D41 -1.55228 0.00013 0.00000 0.07789 0.07750 -1.47478 D42 1.20581 -0.00001 0.00000 0.05736 0.05740 1.26321 D43 3.00956 0.00013 0.00000 0.05158 0.05269 3.06225 D44 3.12753 -0.00004 0.00000 -0.02878 -0.02759 3.09995 D45 -0.01151 -0.00007 0.00000 -0.02167 -0.02090 -0.03241 D46 -3.12530 0.00009 0.00000 0.00552 0.00428 -3.12102 D47 0.01459 0.00004 0.00000 0.00173 0.00085 0.01544 D48 -1.94900 0.00008 0.00000 0.05902 0.06161 -1.88738 D49 2.67118 0.00000 0.00000 0.05362 0.05386 2.72505 D50 0.00387 0.00007 0.00000 0.03405 0.03353 0.03740 D51 1.19582 0.00003 0.00000 0.06804 0.07017 1.26599 D52 -0.46719 -0.00004 0.00000 0.06264 0.06242 -0.40476 D53 -3.13450 0.00003 0.00000 0.04307 0.04209 -3.09241 D54 1.93337 0.00007 0.00000 0.05751 0.05516 1.98853 D55 -0.01219 0.00000 0.00000 0.01966 0.02026 0.00807 D56 -2.68777 0.00007 0.00000 0.06689 0.06624 -2.62153 D57 -1.21039 0.00002 0.00000 0.05272 0.05085 -1.15954 D58 3.12724 -0.00005 0.00000 0.01488 0.01595 -3.14000 D59 0.45166 0.00002 0.00000 0.06211 0.06193 0.51359 D60 2.97154 0.00008 0.00000 0.09958 0.09935 3.07089 D61 -1.20336 0.00002 0.00000 0.12082 0.12039 -1.08297 D62 1.02758 0.00009 0.00000 0.12389 0.12309 1.15067 D63 0.86458 0.00012 0.00000 0.09861 0.09872 0.96330 D64 2.97286 0.00006 0.00000 0.11986 0.11976 3.09263 D65 -1.07939 0.00013 0.00000 0.12292 0.12247 -0.95692 D66 -1.19658 0.00011 0.00000 0.10185 0.10192 -1.09466 D67 0.91171 0.00005 0.00000 0.12310 0.12296 1.03467 D68 -3.14055 0.00012 0.00000 0.12616 0.12567 -3.01488 D69 -2.98498 -0.00013 0.00000 0.09895 0.09884 -2.88614 D70 -1.04325 -0.00009 0.00000 0.12896 0.12940 -0.91385 D71 1.18916 -0.00008 0.00000 0.12307 0.12321 1.31236 D72 -0.87537 -0.00016 0.00000 0.09329 0.09260 -0.78277 D73 1.06636 -0.00013 0.00000 0.12330 0.12316 1.18953 D74 -2.98441 -0.00011 0.00000 0.11742 0.11697 -2.86744 D75 1.18321 -0.00009 0.00000 0.10371 0.10333 1.28655 D76 3.12494 -0.00005 0.00000 0.13372 0.13389 -3.02435 D77 -0.92583 -0.00003 0.00000 0.12784 0.12770 -0.79813 D78 0.00492 -0.00005 0.00000 -0.03174 -0.03176 -0.02684 D79 -1.84594 -0.00016 0.00000 -0.09836 -0.09914 -1.94508 D80 2.64676 -0.00015 0.00000 -0.08988 -0.08953 2.55724 D81 1.86033 0.00009 0.00000 -0.08027 -0.07993 1.78041 D82 0.00947 -0.00002 0.00000 -0.14689 -0.14730 -0.13784 D83 -1.78101 -0.00001 0.00000 -0.13841 -0.13770 -1.91871 D84 -2.62873 0.00009 0.00000 -0.06087 -0.06132 -2.69006 D85 1.80359 -0.00002 0.00000 -0.12749 -0.12870 1.67489 D86 0.01311 -0.00001 0.00000 -0.11900 -0.11909 -0.10598 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.349465 0.001800 NO RMS Displacement 0.088206 0.001200 NO Predicted change in Energy=-3.606738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.071926 2.291509 -0.672881 2 1 0 -5.223465 3.285220 -1.118400 3 6 0 -4.340157 2.143941 0.510039 4 1 0 -3.869478 3.015016 0.988436 5 6 0 -4.470104 -0.345094 0.364803 6 1 0 -3.416540 -0.685041 0.161448 7 1 0 -4.963143 -1.153946 0.978787 8 6 0 -5.199584 -0.180310 -0.961719 9 1 0 -6.001365 -0.961176 -1.059365 10 1 0 -4.479580 -0.360916 -1.808969 11 8 0 -7.462024 -0.960670 1.463829 12 6 0 -6.666003 -0.166712 2.307225 13 6 0 -7.810439 -0.186637 0.338758 14 8 0 -6.321277 -0.689728 3.353307 15 8 0 -8.526800 -0.724787 -0.491616 16 6 0 -4.378360 0.906397 1.160206 17 1 0 -3.977668 0.795068 2.181256 18 6 0 -5.773056 1.178844 -1.152693 19 1 0 -6.495631 1.299852 -1.976188 20 6 0 -6.456777 1.162500 1.677812 21 1 0 -6.217408 2.045244 2.273595 22 6 0 -7.185694 1.156709 0.469379 23 1 0 -7.685920 2.019062 0.018460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099506 0.000000 3 C 1.398772 2.175905 0.000000 4 H 2.174700 2.518938 1.099624 0.000000 5 C 2.896662 3.993322 2.496652 3.469871 0.000000 6 H 3.506602 4.545983 2.996285 3.818309 1.125572 7 H 3.822434 4.916519 3.388790 4.310039 1.128852 8 C 2.491909 3.469153 2.882157 3.972706 1.522812 9 H 3.404877 4.317464 3.855438 4.954648 2.180040 10 H 2.945662 3.784780 3.416364 4.426580 2.173850 11 O 4.566702 5.450380 4.504929 5.379448 3.246287 12 C 4.179111 5.072639 3.738791 4.436570 2.937141 13 C 3.829369 4.568319 4.183753 5.118968 3.344193 14 O 5.163220 6.082891 4.476460 5.032798 3.532247 15 O 4.589885 5.233071 5.173093 6.153643 4.163460 16 C 2.399954 3.400742 1.398461 2.175945 1.485703 17 H 3.403356 4.317476 2.178032 2.522437 2.200446 18 C 1.399938 2.177165 2.397768 3.402877 2.514530 19 H 2.170006 2.509162 3.397040 4.315954 3.505545 20 C 2.952665 3.720995 2.609024 3.255944 2.818458 21 H 3.170882 3.745810 2.577584 2.846904 3.522822 22 C 2.657169 3.301810 3.012203 3.836667 3.104961 23 H 2.717562 2.993208 3.383988 4.061774 4.006327 6 7 8 9 10 6 H 0.000000 7 H 1.811048 0.000000 8 C 2.166911 2.183903 0.000000 9 H 2.871926 2.295458 1.123450 0.000000 10 H 2.262223 2.938419 1.126435 1.799458 0.000000 11 O 4.258886 2.552847 3.407474 2.915482 4.468320 12 C 3.928363 2.374681 3.582815 3.522335 4.664891 13 C 4.425629 3.074478 2.916821 2.414002 3.967080 14 O 4.315724 2.774594 4.487443 4.432572 5.490815 15 O 5.151973 3.878905 3.404088 2.599238 4.271745 16 C 2.110756 2.149395 2.521489 3.323924 3.229911 17 H 2.566166 2.493141 3.510375 4.204922 4.184508 18 C 3.279360 3.262066 1.487495 2.154187 2.115334 19 H 4.241473 4.135399 2.213542 2.489400 2.617360 20 C 3.867274 2.843502 3.217266 3.494215 4.288094 21 H 4.445276 3.672128 4.056638 4.493758 5.047472 22 C 4.206351 3.246283 2.789319 2.867949 3.849300 23 H 5.055711 4.289955 3.461193 3.589046 4.391401 11 12 13 14 15 11 O 0.000000 12 C 1.405466 0.000000 13 C 1.409364 2.277058 0.000000 14 O 2.223699 1.219290 3.399736 0.000000 15 O 2.239007 3.406981 1.221597 4.432718 0.000000 16 C 3.617611 2.774982 3.694410 3.336500 4.753822 17 H 3.967122 2.857978 4.364479 3.011781 5.490793 18 C 3.778402 3.818234 2.870521 4.908782 3.412321 19 H 4.228191 4.530725 3.049155 5.691427 3.229360 20 C 2.358847 1.485510 2.333589 2.501278 3.543058 21 H 3.352657 2.257237 3.355985 2.942217 4.544530 22 C 2.355543 2.323618 1.487261 3.531796 2.502419 23 H 3.319341 3.325099 2.232309 4.507881 2.914783 16 17 18 19 20 16 C 0.000000 17 H 1.102493 0.000000 18 C 2.714573 3.806037 0.000000 19 H 3.804552 4.886644 1.102226 0.000000 20 C 2.157156 2.556256 2.911959 3.656788 0.000000 21 H 2.432838 2.566691 3.561958 4.323618 1.091555 22 C 2.901900 3.654140 2.151083 2.545089 1.411263 23 H 3.671724 4.463964 2.395123 2.431599 2.235607 21 22 23 21 H 0.000000 22 C 2.232099 0.000000 23 H 2.691253 1.094169 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 -2.366274 0.476302 -0.727003 2 1 0 -3.012154 0.891027 -1.514248 3 6 0 -2.250313 -0.906909 -0.554255 4 1 0 -2.836877 -1.598902 -1.175754 5 6 0 -0.858276 -0.606688 1.496445 6 1 0 -1.499261 -0.974108 2.345594 7 1 0 0.212764 -0.833012 1.772048 8 6 0 -1.051433 0.896479 1.347667 9 1 0 -0.108362 1.435680 1.634060 10 1 0 -1.844111 1.244426 2.068396 11 8 0 2.071344 0.062857 0.268676 12 6 0 1.468548 -1.106988 -0.224713 13 6 0 1.370465 1.167754 -0.255039 14 8 0 1.997620 -2.153824 0.108282 15 8 0 1.783111 2.273441 0.060363 16 6 0 -1.243903 -1.384814 0.290989 17 1 0 -0.991690 -2.457817 0.314292 18 6 0 -1.486945 1.301397 -0.015788 19 1 0 -1.429178 2.375788 -0.255056 20 6 0 0.302117 -0.740770 -1.068552 21 1 0 -0.075603 -1.411104 -1.842808 22 6 0 0.256729 0.669282 -1.105370 23 1 0 -0.076426 1.277958 -1.951377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2274110 0.8838539 0.6755052 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0835778154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998924 0.036129 -0.002155 -0.028989 Ang= 5.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496989358422E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9989 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 0.001975386 -0.002653564 0.005155866 2 1 0.000818665 -0.000458862 0.000000668 3 6 -0.001398895 0.000766660 -0.005658492 4 1 -0.000859771 -0.000032519 0.000214334 5 6 0.000165972 -0.003862024 -0.001172888 6 1 0.000028750 -0.001238512 0.000151468 7 1 0.002245019 0.000990938 -0.002341539 8 6 0.001249751 -0.001106043 -0.000613097 9 1 -0.000116003 -0.000203095 -0.000076222 10 1 0.000309876 -0.000294958 0.000333557 11 8 -0.003541199 -0.002979142 -0.003494996 12 6 -0.000140393 0.001624185 0.002695764 13 6 -0.001259332 -0.001242989 -0.001097751 14 8 0.002460391 -0.001091692 0.003905760 15 8 0.001467675 0.000417892 0.002339461 16 6 -0.004251364 0.004362087 0.000897243 17 1 0.000367482 0.000672061 -0.000015301 18 6 -0.002339014 0.002904099 0.004223024 19 1 0.000359497 -0.001051427 -0.000290249 20 6 0.004251498 -0.001705016 -0.000277708 21 1 -0.001270384 -0.000199893 0.001616713 22 6 -0.001351379 0.005531221 -0.007064166 23 1 0.000827771 0.000850592 0.000568552 ------------------------------------------------------------------- Cartesian Forces: Max 0.007064166 RMS 0.002302426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006133866 RMS 0.001168537 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 28 32 33 42 46 48 51 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09330 0.00204 0.00453 0.00655 0.00906 Eigenvalues --- 0.01236 0.01433 0.01589 0.01787 0.02362 Eigenvalues --- 0.02795 0.03115 0.03238 0.03337 0.03629 Eigenvalues --- 0.03908 0.03982 0.04208 0.04751 0.04858 Eigenvalues --- 0.05757 0.05967 0.06238 0.06554 0.07036 Eigenvalues --- 0.07587 0.08219 0.08880 0.09304 0.10152 Eigenvalues --- 0.10837 0.11068 0.11323 0.14463 0.14917 Eigenvalues --- 0.16178 0.17811 0.20184 0.24353 0.30256 Eigenvalues --- 0.32506 0.33146 0.33969 0.36137 0.36375 Eigenvalues --- 0.37827 0.39383 0.40108 0.40513 0.40947 Eigenvalues --- 0.42128 0.43052 0.43102 0.45631 0.47582 Eigenvalues --- 0.48813 0.49185 0.61067 0.65228 0.68397 Eigenvalues --- 0.92298 1.01433 1.05815 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D59 1 0.61000 0.50044 0.21764 -0.15044 -0.14630 D56 D80 D8 D84 R24 1 -0.12920 0.12885 0.12109 -0.12026 -0.10510 RFO step: Lambda0=1.664661131D-04 Lambda=-1.25722066D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05139195 RMS(Int)= 0.00094488 Iteration 2 RMS(Cart)= 0.00125383 RMS(Int)= 0.00033464 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00033464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07777 -0.00053 0.00000 0.00005 0.00005 2.07782 R2 2.64330 -0.00613 0.00000 -0.00581 -0.00566 2.63763 R3 2.64550 -0.00143 0.00000 -0.01022 -0.01009 2.63540 R4 2.07799 -0.00030 0.00000 -0.00032 -0.00032 2.07767 R5 2.64271 -0.00053 0.00000 -0.00658 -0.00657 2.63614 R6 2.12702 0.00037 0.00000 0.00050 0.00050 2.12753 R7 2.13322 -0.00296 0.00000 -0.00735 -0.00735 2.12587 R8 2.87770 -0.00119 0.00000 -0.00102 -0.00107 2.87663 R9 2.80757 0.00437 0.00000 0.00874 0.00884 2.81641 R10 2.12301 0.00023 0.00000 0.00086 0.00086 2.12387 R11 2.12865 -0.00001 0.00000 -0.00053 -0.00053 2.12812 R12 2.81096 0.00181 0.00000 0.00433 0.00419 2.81515 R13 2.65595 0.00499 0.00000 0.00860 0.00855 2.66450 R14 2.66331 0.00087 0.00000 0.00052 0.00056 2.66387 R15 2.30412 0.00451 0.00000 0.00272 0.00272 2.30684 R16 2.80721 0.00230 0.00000 0.00269 0.00263 2.80984 R17 2.30848 -0.00263 0.00000 -0.00211 -0.00211 2.30637 R18 2.81052 0.00189 0.00000 0.00320 0.00326 2.81378 R19 2.08341 0.00005 0.00000 -0.00020 -0.00020 2.08321 R20 4.07643 -0.00070 0.00000 0.02354 0.02345 4.09988 R21 2.08291 -0.00013 0.00000 0.00000 0.00000 2.08290 R22 4.06496 -0.00181 0.00000 0.03031 0.03034 4.09530 R23 2.06274 0.00044 0.00000 0.00158 0.00158 2.06432 R24 2.66690 0.00315 0.00000 -0.00067 -0.00078 2.66612 R25 2.06768 0.00006 0.00000 -0.00281 -0.00281 2.06486 A1 2.10612 -0.00099 0.00000 -0.00518 -0.00514 2.10098 A2 2.10647 -0.00041 0.00000 0.00093 0.00104 2.10751 A3 2.05783 0.00145 0.00000 0.00409 0.00390 2.06173 A4 2.10398 -0.00017 0.00000 -0.00171 -0.00162 2.10236 A5 2.06263 0.00018 0.00000 -0.00073 -0.00107 2.06156 A6 2.10649 -0.00002 0.00000 0.00079 0.00092 2.10741 A7 1.86573 -0.00092 0.00000 -0.01020 -0.01025 1.85548 A8 1.90042 0.00039 0.00000 0.00618 0.00652 1.90695 A9 1.86851 0.00092 0.00000 0.00704 0.00707 1.87558 A10 1.91995 0.00004 0.00000 -0.00026 -0.00039 1.91956 A11 1.91702 0.00108 0.00000 0.00271 0.00288 1.91991 A12 1.98755 -0.00148 0.00000 -0.00563 -0.00598 1.98157 A13 1.92024 0.00011 0.00000 -0.00065 -0.00057 1.91967 A14 1.90886 -0.00029 0.00000 -0.00349 -0.00320 1.90565 A15 1.97729 -0.00027 0.00000 0.00358 0.00296 1.98025 A16 1.85392 -0.00005 0.00000 0.00201 0.00191 1.85583 A17 1.92707 0.00025 0.00000 -0.00291 -0.00277 1.92430 A18 1.87167 0.00026 0.00000 0.00140 0.00165 1.87332 A19 1.88473 0.00004 0.00000 -0.00141 -0.00144 1.88328 A20 2.01823 0.00224 0.00000 0.00838 0.00844 2.02667 A21 1.90814 -0.00151 0.00000 -0.00515 -0.00528 1.90287 A22 2.35676 -0.00073 0.00000 -0.00319 -0.00313 2.35363 A23 2.03270 -0.00172 0.00000 -0.00667 -0.00670 2.02600 A24 1.89875 0.00130 0.00000 0.00540 0.00546 1.90421 A25 2.35172 0.00041 0.00000 0.00129 0.00125 2.35297 A26 2.09233 -0.00027 0.00000 -0.00080 -0.00077 2.09156 A27 2.10599 0.00006 0.00000 -0.00571 -0.00563 2.10036 A28 1.60362 -0.00071 0.00000 0.00993 0.00958 1.61320 A29 2.01884 -0.00009 0.00000 0.00379 0.00372 2.02256 A30 1.74058 0.00218 0.00000 0.00179 0.00141 1.74199 A31 1.71120 -0.00065 0.00000 -0.00523 -0.00463 1.70657 A32 2.08189 -0.00034 0.00000 0.00507 0.00517 2.08707 A33 2.09109 0.00073 0.00000 0.00902 0.00896 2.10004 A34 1.64951 -0.00103 0.00000 -0.02070 -0.02101 1.62850 A35 2.03641 -0.00075 0.00000 -0.01194 -0.01191 2.02450 A36 1.71830 0.00245 0.00000 0.01771 0.01737 1.73567 A37 1.70520 -0.00047 0.00000 -0.00146 -0.00084 1.70437 A38 1.70231 0.00098 0.00000 0.01954 0.01986 1.72218 A39 2.12145 -0.00113 0.00000 -0.01523 -0.01530 2.10615 A40 1.86125 0.00129 0.00000 0.00796 0.00813 1.86939 A41 1.58649 0.00032 0.00000 -0.01769 -0.01690 1.56959 A42 1.86680 -0.00101 0.00000 0.00724 0.00568 1.87248 A43 2.19438 -0.00033 0.00000 0.00364 0.00362 2.19801 A44 1.79151 0.00078 0.00000 -0.03890 -0.03819 1.75332 A45 1.87117 -0.00113 0.00000 -0.00617 -0.00639 1.86477 A46 2.07560 0.00086 0.00000 0.02192 0.02169 2.09729 A47 1.88227 -0.00035 0.00000 -0.00330 -0.00511 1.87716 A48 1.55215 0.00017 0.00000 0.00723 0.00799 1.56015 A49 2.19664 0.00005 0.00000 0.00287 0.00286 2.19950 D1 -0.04577 0.00056 0.00000 0.02912 0.02909 -0.01668 D2 2.94468 0.00042 0.00000 0.01692 0.01662 2.96130 D3 -3.01753 0.00025 0.00000 0.03003 0.03028 -2.98725 D4 -0.02708 0.00010 0.00000 0.01782 0.01781 -0.00927 D5 2.71012 -0.00124 0.00000 0.00298 0.00317 2.71330 D6 -0.01510 -0.00010 0.00000 0.00003 -0.00005 -0.01515 D7 -1.78736 0.00093 0.00000 0.01239 0.01196 -1.77540 D8 -0.60134 -0.00099 0.00000 0.00146 0.00135 -0.59999 D9 2.95662 0.00016 0.00000 -0.00149 -0.00188 2.95475 D10 1.18436 0.00119 0.00000 0.01087 0.01013 1.19450 D11 0.59842 0.00092 0.00000 0.00018 0.00026 0.59868 D12 -2.94195 0.00003 0.00000 -0.00680 -0.00653 -2.94849 D13 -1.18789 -0.00115 0.00000 -0.00769 -0.00697 -1.19486 D14 -2.69454 0.00076 0.00000 -0.01226 -0.01248 -2.70701 D15 0.04827 -0.00013 0.00000 -0.01925 -0.01927 0.02900 D16 1.80234 -0.00131 0.00000 -0.02014 -0.01971 1.78263 D17 1.95301 -0.00041 0.00000 0.04381 0.04386 1.99687 D18 -0.07703 -0.00025 0.00000 0.04378 0.04373 -0.03330 D19 -2.16376 -0.00020 0.00000 0.04211 0.04196 -2.12180 D20 -0.08623 0.00044 0.00000 0.05267 0.05267 -0.03356 D21 -2.11627 0.00060 0.00000 0.05264 0.05254 -2.06373 D22 2.08019 0.00065 0.00000 0.05097 0.05076 2.13095 D23 -2.24673 0.00008 0.00000 0.05345 0.05355 -2.19317 D24 2.00642 0.00024 0.00000 0.05342 0.05342 2.05984 D25 -0.08031 0.00029 0.00000 0.05175 0.05165 -0.02866 D26 1.58474 -0.00040 0.00000 -0.02670 -0.02657 1.55818 D27 -1.17721 0.00042 0.00000 -0.01801 -0.01805 -1.19526 D28 -2.99031 0.00001 0.00000 -0.01409 -0.01459 -3.00490 D29 -2.67880 -0.00042 0.00000 -0.03350 -0.03331 -2.71211 D30 0.84243 0.00039 0.00000 -0.02481 -0.02479 0.81764 D31 -0.97066 -0.00001 0.00000 -0.02089 -0.02133 -0.99200 D32 -0.51672 -0.00062 0.00000 -0.03587 -0.03596 -0.55268 D33 3.00451 0.00020 0.00000 -0.02717 -0.02744 2.97707 D34 1.19142 -0.00021 0.00000 -0.02326 -0.02398 1.16743 D35 0.63311 0.00020 0.00000 -0.03895 -0.03895 0.59416 D36 -2.91209 -0.00057 0.00000 -0.03133 -0.03117 -2.94326 D37 -1.11305 0.00003 0.00000 -0.02648 -0.02596 -1.13901 D38 2.79579 0.00033 0.00000 -0.03940 -0.03964 2.75615 D39 -0.74940 -0.00043 0.00000 -0.03178 -0.03187 -0.78127 D40 1.04964 0.00017 0.00000 -0.02694 -0.02666 1.02298 D41 -1.47478 0.00056 0.00000 -0.03775 -0.03790 -1.51268 D42 1.26321 -0.00021 0.00000 -0.03013 -0.03012 1.23309 D43 3.06225 0.00039 0.00000 -0.02528 -0.02492 3.03733 D44 3.09995 0.00030 0.00000 0.01457 0.01497 3.11491 D45 -0.03241 0.00010 0.00000 0.01076 0.01101 -0.02140 D46 -3.12102 -0.00002 0.00000 -0.00235 -0.00276 -3.12377 D47 0.01544 -0.00011 0.00000 -0.00042 -0.00072 0.01472 D48 -1.88738 0.00039 0.00000 -0.03400 -0.03307 -1.92045 D49 2.72505 -0.00038 0.00000 -0.02232 -0.02228 2.70277 D50 0.03740 -0.00002 0.00000 -0.01705 -0.01725 0.02015 D51 1.26599 0.00011 0.00000 -0.03895 -0.03816 1.22783 D52 -0.40476 -0.00066 0.00000 -0.02726 -0.02738 -0.43214 D53 -3.09241 -0.00030 0.00000 -0.02199 -0.02235 -3.11475 D54 1.98853 -0.00038 0.00000 -0.03332 -0.03401 1.95452 D55 0.00807 0.00009 0.00000 -0.01038 -0.01017 -0.00210 D56 -2.62153 0.00051 0.00000 -0.04113 -0.04144 -2.66298 D57 -1.15954 -0.00050 0.00000 -0.03092 -0.03146 -1.19099 D58 -3.14000 -0.00003 0.00000 -0.00798 -0.00761 3.13558 D59 0.51359 0.00039 0.00000 -0.03873 -0.03889 0.47470 D60 3.07089 0.00054 0.00000 -0.05820 -0.05823 3.01266 D61 -1.08297 -0.00046 0.00000 -0.07460 -0.07475 -1.15772 D62 1.15067 -0.00096 0.00000 -0.07587 -0.07613 1.07454 D63 0.96330 0.00067 0.00000 -0.05981 -0.05978 0.90352 D64 3.09263 -0.00033 0.00000 -0.07621 -0.07630 3.01633 D65 -0.95692 -0.00083 0.00000 -0.07748 -0.07768 -1.03460 D66 -1.09466 0.00038 0.00000 -0.06282 -0.06277 -1.15743 D67 1.03467 -0.00061 0.00000 -0.07922 -0.07929 0.95538 D68 -3.01488 -0.00111 0.00000 -0.08049 -0.08067 -3.09555 D69 -2.88614 0.00080 0.00000 -0.05621 -0.05625 -2.94239 D70 -0.91385 -0.00024 0.00000 -0.08167 -0.08150 -0.99535 D71 1.31236 -0.00020 0.00000 -0.07649 -0.07645 1.23591 D72 -0.78277 0.00066 0.00000 -0.05236 -0.05263 -0.83540 D73 1.18953 -0.00038 0.00000 -0.07782 -0.07788 1.11165 D74 -2.86744 -0.00034 0.00000 -0.07264 -0.07284 -2.94028 D75 1.28655 0.00035 0.00000 -0.06095 -0.06110 1.22545 D76 -3.02435 -0.00070 0.00000 -0.08641 -0.08634 -3.11069 D77 -0.79813 -0.00066 0.00000 -0.08123 -0.08130 -0.87943 D78 -0.02684 -0.00007 0.00000 0.01615 0.01616 -0.01068 D79 -1.94508 -0.00029 0.00000 0.06482 0.06448 -1.88060 D80 2.55724 -0.00026 0.00000 0.05652 0.05664 2.61387 D81 1.78041 0.00112 0.00000 0.04372 0.04379 1.82420 D82 -0.13784 0.00090 0.00000 0.09240 0.09212 -0.04572 D83 -1.91871 0.00094 0.00000 0.08409 0.08427 -1.83443 D84 -2.69006 0.00055 0.00000 0.02795 0.02777 -2.66228 D85 1.67489 0.00033 0.00000 0.07663 0.07610 1.75099 D86 -0.10598 0.00036 0.00000 0.06832 0.06826 -0.03773 Item Value Threshold Converged? Maximum Force 0.006134 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.205342 0.001800 NO RMS Displacement 0.051423 0.001200 NO Predicted change in Energy=-6.630176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.083610 2.271216 -0.691484 2 1 0 -5.241706 3.254615 -1.157216 3 6 0 -4.354813 2.160516 0.493754 4 1 0 -3.918427 3.052842 0.965055 5 6 0 -4.423685 -0.333145 0.379766 6 1 0 -3.364001 -0.641634 0.157464 7 1 0 -4.865829 -1.153221 1.010257 8 6 0 -5.194858 -0.208209 -0.926723 9 1 0 -6.003562 -0.987410 -0.971535 10 1 0 -4.501214 -0.421840 -1.787794 11 8 0 -7.507955 -0.955460 1.401877 12 6 0 -6.677070 -0.215108 2.267665 13 6 0 -7.851589 -0.125080 0.315820 14 8 0 -6.311830 -0.787707 3.282015 15 8 0 -8.590540 -0.616125 -0.522269 16 6 0 -4.365882 0.935154 1.160352 17 1 0 -3.960135 0.853346 2.182081 18 6 0 -5.771972 1.147321 -1.147461 19 1 0 -6.495822 1.235470 -1.974001 20 6 0 -6.459671 1.138165 1.691241 21 1 0 -6.212845 1.985194 2.335395 22 6 0 -7.193278 1.199374 0.487676 23 1 0 -7.642104 2.096069 0.053578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099534 0.000000 3 C 1.395775 2.170100 0.000000 4 H 2.170878 2.509146 1.099456 0.000000 5 C 2.892365 3.987919 2.497215 3.473148 0.000000 6 H 3.487473 4.520500 2.991128 3.822139 1.125839 7 H 3.830159 4.926281 3.392457 4.311680 1.124960 8 C 2.493043 3.470803 2.886917 3.980271 1.522245 9 H 3.397555 4.313894 3.843811 4.941842 2.179470 10 H 2.965406 3.802930 3.448979 4.471156 2.170759 11 O 4.546542 5.423060 4.525074 5.398334 3.308279 12 C 4.180608 5.082230 3.766062 4.470615 2.942080 13 C 3.797184 4.517042 4.181274 5.098084 3.434808 14 O 5.162773 6.098550 4.505145 5.083945 3.492100 15 O 4.545760 5.157565 5.165600 6.123895 4.272755 16 C 2.393635 3.393831 1.394987 2.173237 1.490382 17 H 3.395574 4.308065 2.171385 2.514096 2.207029 18 C 1.394596 2.173008 2.393427 3.395491 2.518349 19 H 2.170706 2.513343 3.395504 4.310900 3.506355 20 C 2.975689 3.751867 2.628613 3.263626 2.833718 21 H 3.243297 3.840947 2.621958 2.877857 3.521402 22 C 2.643854 3.276938 2.996785 3.793137 3.167161 23 H 2.670521 2.927484 3.317256 3.951199 4.045454 6 7 8 9 10 6 H 0.000000 7 H 1.801240 0.000000 8 C 2.171487 2.180183 0.000000 9 H 2.891623 2.291163 1.123906 0.000000 10 H 2.263978 2.914953 1.126155 1.800888 0.000000 11 O 4.338134 2.678302 3.366182 2.810214 4.415795 12 C 3.951113 2.396189 3.521521 3.397422 4.606933 13 C 4.519995 3.233277 2.934117 2.411659 3.967149 14 O 4.298122 2.717610 4.392825 4.269379 5.395846 15 O 5.270617 4.063322 3.443928 2.651820 4.285078 16 C 2.120333 2.152623 2.519992 3.305025 3.248279 17 H 2.586390 2.493945 3.509430 4.184408 4.204613 18 C 3.271317 3.281667 1.489714 2.154452 2.118282 19 H 4.227880 4.155540 2.207602 2.487660 2.599963 20 C 3.886300 2.873068 3.204092 3.437510 4.286356 21 H 4.445169 3.663344 4.060631 4.451512 5.071901 22 C 4.261657 3.350345 2.824092 2.885610 3.879859 23 H 5.080156 4.379592 3.501385 3.639165 4.426704 11 12 13 14 15 11 O 0.000000 12 C 1.409993 0.000000 13 C 1.409658 2.279759 0.000000 14 O 2.234675 1.220727 3.407087 0.000000 15 O 2.233714 3.406746 1.220478 4.437853 0.000000 16 C 3.674966 2.809062 3.739985 3.355059 4.804729 17 H 4.058020 2.920728 4.425344 3.071381 5.559992 18 C 3.732888 3.786621 2.843415 4.863747 3.383037 19 H 4.149836 4.486508 2.988726 5.634962 3.150202 20 C 2.359215 1.486901 2.329164 2.502279 3.538045 21 H 3.346074 2.249760 3.349242 2.931701 4.537239 22 C 2.361799 2.331435 1.488988 3.540307 2.503670 23 H 3.338823 3.342905 2.246366 4.528642 2.930381 16 17 18 19 20 16 C 0.000000 17 H 1.102385 0.000000 18 C 2.710739 3.801977 0.000000 19 H 3.801448 4.883518 1.102224 0.000000 20 C 2.169564 2.563148 2.920829 3.666712 0.000000 21 H 2.427876 2.525726 3.609250 4.383270 1.092390 22 C 2.918300 3.666601 2.167140 2.558828 1.410849 23 H 3.647780 4.430777 2.416612 2.483077 2.235546 21 22 23 21 H 0.000000 22 C 2.234464 0.000000 23 H 2.694766 1.092679 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 -2.329724 0.616475 -0.688351 2 1 0 -2.952427 1.120697 -1.441330 3 6 0 -2.286681 -0.777267 -0.626560 4 1 0 -2.886591 -1.384620 -1.319405 5 6 0 -0.923705 -0.707571 1.464737 6 1 0 -1.613315 -1.082662 2.271743 7 1 0 0.112474 -1.032659 1.758308 8 6 0 -0.995913 0.811931 1.408791 9 1 0 -0.007182 1.254820 1.707833 10 1 0 -1.747197 1.174839 2.165160 11 8 0 2.074402 0.026394 0.274208 12 6 0 1.442318 -1.127540 -0.232731 13 6 0 1.403363 1.151850 -0.245590 14 8 0 1.926295 -2.196780 0.102929 15 8 0 1.844925 2.240294 0.085892 16 6 0 -1.324032 -1.369706 0.190942 17 1 0 -1.134160 -2.454007 0.131828 18 6 0 -1.415337 1.337195 0.079344 19 1 0 -1.296093 2.422619 -0.070764 20 6 0 0.299835 -0.716886 -1.091201 21 1 0 -0.064862 -1.372916 -1.884887 22 6 0 0.279446 0.693714 -1.108148 23 1 0 -0.073028 1.321458 -1.930126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210020 0.8819712 0.6757772 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6814771787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.020932 0.001890 0.015542 Ang= -3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503452112565E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 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 -0.000373319 0.000480358 -0.000011319 2 1 0.000217591 -0.000052474 -0.000196691 3 6 0.000577807 -0.000257988 0.000053758 4 1 -0.000220211 0.000074490 0.000162323 5 6 -0.000363981 0.000167943 0.000624161 6 1 -0.000020723 0.000120817 -0.000083051 7 1 0.000478302 -0.000004804 -0.000498917 8 6 0.000310950 -0.000073883 0.000061248 9 1 0.000065004 -0.000086238 -0.000125034 10 1 -0.000002302 -0.000023889 0.000019855 11 8 0.000090476 0.000184400 0.000091444 12 6 -0.000648124 -0.000416844 0.000570766 13 6 -0.000083954 0.000271359 0.000167023 14 8 0.000031874 0.000048276 -0.000446264 15 8 -0.000157368 -0.000090463 -0.000093825 16 6 -0.000088211 0.000180956 -0.000219569 17 1 -0.000108800 -0.000165596 -0.000006710 18 6 -0.000604062 -0.000380481 0.000253368 19 1 -0.000047850 -0.000256378 0.000028105 20 6 0.000947398 0.000331160 -0.000624411 21 1 -0.000415245 -0.000071359 0.000346403 22 6 0.000143778 -0.000152766 -0.000093571 23 1 0.000270973 0.000173406 0.000020906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947398 RMS 0.000296643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464107 RMS 0.000144203 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 40 41 42 43 44 45 46 48 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09272 0.00166 0.00435 0.00741 0.00887 Eigenvalues --- 0.01245 0.01429 0.01665 0.01865 0.02369 Eigenvalues --- 0.02792 0.03112 0.03222 0.03363 0.03636 Eigenvalues --- 0.03911 0.03992 0.04203 0.04766 0.04842 Eigenvalues --- 0.05753 0.05934 0.06219 0.06552 0.07019 Eigenvalues --- 0.07575 0.08226 0.08879 0.09306 0.10144 Eigenvalues --- 0.10828 0.11079 0.11284 0.14461 0.14895 Eigenvalues --- 0.16173 0.17771 0.19969 0.24328 0.30212 Eigenvalues --- 0.32457 0.33079 0.33939 0.36142 0.36369 Eigenvalues --- 0.37819 0.39386 0.40108 0.40514 0.40954 Eigenvalues --- 0.42113 0.43032 0.43086 0.45623 0.47581 Eigenvalues --- 0.48798 0.49161 0.60969 0.64945 0.68384 Eigenvalues --- 0.92192 1.01458 1.05816 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D59 1 -0.61408 -0.49774 -0.21830 0.14857 0.14227 D80 D56 D8 D84 R24 1 -0.12963 0.12784 -0.12246 0.11733 0.10415 RFO step: Lambda0=5.473779610D-07 Lambda=-1.62293578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03287562 RMS(Int)= 0.00039110 Iteration 2 RMS(Cart)= 0.00051814 RMS(Int)= 0.00010986 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07782 0.00001 0.00000 0.00001 0.00001 2.07783 R2 2.63763 0.00018 0.00000 0.00236 0.00244 2.64007 R3 2.63540 0.00028 0.00000 -0.00011 -0.00008 2.63533 R4 2.07767 0.00004 0.00000 0.00002 0.00002 2.07769 R5 2.63614 -0.00017 0.00000 -0.00099 -0.00095 2.63519 R6 2.12753 -0.00004 0.00000 0.00061 0.00061 2.12813 R7 2.12587 -0.00046 0.00000 -0.00110 -0.00110 2.12476 R8 2.87663 -0.00006 0.00000 -0.00019 -0.00019 2.87643 R9 2.81641 -0.00012 0.00000 -0.00289 -0.00289 2.81352 R10 2.12387 0.00002 0.00000 0.00022 0.00022 2.12410 R11 2.12812 -0.00001 0.00000 0.00012 0.00012 2.12824 R12 2.81515 0.00012 0.00000 -0.00053 -0.00053 2.81462 R13 2.66450 -0.00029 0.00000 -0.00189 -0.00187 2.66263 R14 2.66387 -0.00013 0.00000 -0.00060 -0.00059 2.66328 R15 2.30684 -0.00038 0.00000 -0.00092 -0.00092 2.30592 R16 2.80984 0.00041 0.00000 0.00259 0.00259 2.81242 R17 2.30637 0.00020 0.00000 0.00048 0.00048 2.30685 R18 2.81378 -0.00006 0.00000 -0.00272 -0.00273 2.81105 R19 2.08321 -0.00003 0.00000 -0.00017 -0.00017 2.08304 R20 4.09988 0.00008 0.00000 -0.00543 -0.00545 4.09444 R21 2.08290 -0.00001 0.00000 0.00011 0.00011 2.08301 R22 4.09530 -0.00022 0.00000 0.01066 0.01062 4.10592 R23 2.06432 0.00006 0.00000 0.00057 0.00057 2.06489 R24 2.66612 0.00011 0.00000 -0.00079 -0.00088 2.66524 R25 2.06486 0.00002 0.00000 0.00003 0.00003 2.06490 A1 2.10098 0.00007 0.00000 0.00013 0.00016 2.10114 A2 2.10751 0.00001 0.00000 0.00003 0.00007 2.10757 A3 2.06173 -0.00006 0.00000 0.00038 0.00030 2.06203 A4 2.10236 0.00003 0.00000 -0.00078 -0.00075 2.10161 A5 2.06156 -0.00004 0.00000 -0.00102 -0.00111 2.06045 A6 2.10741 0.00000 0.00000 0.00110 0.00114 2.10855 A7 1.85548 -0.00006 0.00000 0.00237 0.00234 1.85782 A8 1.90695 0.00003 0.00000 -0.00268 -0.00256 1.90439 A9 1.87558 -0.00013 0.00000 -0.00516 -0.00509 1.87049 A10 1.91956 -0.00025 0.00000 -0.00129 -0.00129 1.91828 A11 1.91991 0.00026 0.00000 0.00605 0.00613 1.92603 A12 1.98157 0.00013 0.00000 0.00067 0.00042 1.98199 A13 1.91967 -0.00003 0.00000 0.00114 0.00115 1.92083 A14 1.90565 0.00010 0.00000 0.00037 0.00051 1.90616 A15 1.98025 -0.00011 0.00000 0.00061 0.00036 1.98062 A16 1.85583 -0.00006 0.00000 -0.00217 -0.00221 1.85362 A17 1.92430 0.00014 0.00000 0.00014 0.00022 1.92453 A18 1.87332 -0.00003 0.00000 -0.00032 -0.00025 1.87307 A19 1.88328 0.00005 0.00000 0.00045 0.00043 1.88372 A20 2.02667 -0.00010 0.00000 -0.00143 -0.00141 2.02526 A21 1.90287 0.00003 0.00000 0.00125 0.00121 1.90408 A22 2.35363 0.00006 0.00000 0.00019 0.00021 2.35384 A23 2.02600 -0.00008 0.00000 0.00045 0.00047 2.02647 A24 1.90421 0.00009 0.00000 -0.00143 -0.00147 1.90274 A25 2.35297 -0.00001 0.00000 0.00099 0.00101 2.35398 A26 2.09156 0.00000 0.00000 -0.00304 -0.00308 2.08848 A27 2.10036 0.00006 0.00000 0.00134 0.00137 2.10173 A28 1.61320 -0.00020 0.00000 0.00803 0.00795 1.62115 A29 2.02256 -0.00009 0.00000 -0.00025 -0.00023 2.02232 A30 1.74199 0.00032 0.00000 0.00047 0.00035 1.74234 A31 1.70657 -0.00003 0.00000 -0.00369 -0.00354 1.70303 A32 2.08707 -0.00008 0.00000 0.00421 0.00417 2.09123 A33 2.10004 0.00003 0.00000 0.00175 0.00174 2.10179 A34 1.62850 -0.00026 0.00000 -0.01002 -0.01009 1.61841 A35 2.02450 0.00000 0.00000 -0.00203 -0.00202 2.02248 A36 1.73567 0.00043 0.00000 0.00132 0.00119 1.73687 A37 1.70437 -0.00004 0.00000 -0.00079 -0.00062 1.70375 A38 1.72218 0.00032 0.00000 0.01598 0.01620 1.73838 A39 2.10615 -0.00009 0.00000 -0.00384 -0.00389 2.10226 A40 1.86939 -0.00018 0.00000 -0.00375 -0.00378 1.86561 A41 1.56959 -0.00002 0.00000 -0.00522 -0.00502 1.56457 A42 1.87248 -0.00005 0.00000 0.00451 0.00405 1.87653 A43 2.19801 0.00016 0.00000 0.00081 0.00081 2.19882 A44 1.75332 0.00010 0.00000 -0.01401 -0.01379 1.73953 A45 1.86477 0.00000 0.00000 0.00367 0.00366 1.86844 A46 2.09729 -0.00006 0.00000 0.00341 0.00333 2.10062 A47 1.87716 0.00004 0.00000 -0.00296 -0.00343 1.87373 A48 1.56015 -0.00008 0.00000 0.00158 0.00178 1.56192 A49 2.19950 0.00003 0.00000 0.00031 0.00031 2.19981 D1 -0.01668 0.00019 0.00000 0.01786 0.01785 0.00117 D2 2.96130 0.00010 0.00000 0.01313 0.01306 2.97436 D3 -2.98725 0.00009 0.00000 0.01435 0.01440 -2.97285 D4 -0.00927 0.00001 0.00000 0.00962 0.00961 0.00034 D5 2.71330 -0.00024 0.00000 0.00047 0.00056 2.71385 D6 -0.01515 -0.00010 0.00000 -0.00986 -0.00986 -0.02502 D7 -1.77540 0.00010 0.00000 -0.00316 -0.00331 -1.77871 D8 -0.59999 -0.00014 0.00000 0.00401 0.00403 -0.59596 D9 2.95475 0.00000 0.00000 -0.00633 -0.00639 2.94836 D10 1.19450 0.00020 0.00000 0.00037 0.00017 1.19466 D11 0.59868 0.00013 0.00000 0.00258 0.00256 0.60125 D12 -2.94849 0.00002 0.00000 -0.00297 -0.00293 -2.95142 D13 -1.19486 -0.00013 0.00000 -0.00224 -0.00204 -1.19690 D14 -2.70701 0.00005 0.00000 -0.00235 -0.00243 -2.70944 D15 0.02900 -0.00006 0.00000 -0.00790 -0.00792 0.02108 D16 1.78263 -0.00021 0.00000 -0.00717 -0.00703 1.77559 D17 1.99687 -0.00004 0.00000 0.04672 0.04676 2.04363 D18 -0.03330 0.00000 0.00000 0.04847 0.04847 0.01518 D19 -2.12180 0.00003 0.00000 0.04823 0.04820 -2.07360 D20 -0.03356 0.00015 0.00000 0.04615 0.04615 0.01259 D21 -2.06373 0.00019 0.00000 0.04790 0.04786 -2.01587 D22 2.13095 0.00023 0.00000 0.04766 0.04759 2.17855 D23 -2.19317 -0.00009 0.00000 0.03871 0.03878 -2.15439 D24 2.05984 -0.00006 0.00000 0.04047 0.04050 2.10034 D25 -0.02866 -0.00002 0.00000 0.04022 0.04023 0.01157 D26 1.55818 -0.00013 0.00000 -0.03602 -0.03597 1.52220 D27 -1.19526 -0.00006 0.00000 -0.03110 -0.03112 -1.22639 D28 -3.00490 -0.00017 0.00000 -0.02704 -0.02718 -3.03207 D29 -2.71211 -0.00013 0.00000 -0.03291 -0.03284 -2.74495 D30 0.81764 -0.00006 0.00000 -0.02800 -0.02799 0.78964 D31 -0.99200 -0.00017 0.00000 -0.02393 -0.02405 -1.01604 D32 -0.55268 -0.00017 0.00000 -0.02948 -0.02950 -0.58218 D33 2.97707 -0.00009 0.00000 -0.02456 -0.02465 2.95241 D34 1.16743 -0.00021 0.00000 -0.02049 -0.02071 1.14673 D35 0.59416 0.00012 0.00000 -0.03046 -0.03043 0.56373 D36 -2.94326 0.00000 0.00000 -0.01977 -0.01968 -2.96294 D37 -1.13901 0.00019 0.00000 -0.02055 -0.02033 -1.15934 D38 2.75615 0.00010 0.00000 -0.02840 -0.02848 2.72767 D39 -0.78127 -0.00002 0.00000 -0.01771 -0.01773 -0.79899 D40 1.02298 0.00017 0.00000 -0.01849 -0.01837 1.00461 D41 -1.51268 0.00008 0.00000 -0.03109 -0.03112 -1.54380 D42 1.23309 -0.00004 0.00000 -0.02039 -0.02037 1.21271 D43 3.03733 0.00016 0.00000 -0.02117 -0.02102 3.01631 D44 3.11491 0.00003 0.00000 0.00663 0.00681 3.12172 D45 -0.02140 -0.00004 0.00000 0.00457 0.00470 -0.01670 D46 -3.12377 0.00006 0.00000 0.00321 0.00303 -3.12075 D47 0.01472 0.00003 0.00000 0.00459 0.00446 0.01919 D48 -1.92045 0.00002 0.00000 -0.02248 -0.02213 -1.94258 D49 2.70277 -0.00014 0.00000 -0.02526 -0.02521 2.67756 D50 0.02015 0.00003 0.00000 -0.01243 -0.01249 0.00766 D51 1.22783 -0.00007 0.00000 -0.02507 -0.02479 1.20304 D52 -0.43214 -0.00022 0.00000 -0.02785 -0.02787 -0.46001 D53 -3.11475 -0.00005 0.00000 -0.01502 -0.01515 -3.12990 D54 1.95452 0.00008 0.00000 -0.02005 -0.02042 1.93410 D55 -0.00210 0.00000 0.00000 -0.01237 -0.01231 -0.01441 D56 -2.66298 0.00004 0.00000 -0.02580 -0.02585 -2.68883 D57 -1.19099 0.00003 0.00000 -0.01831 -0.01860 -1.20959 D58 3.13558 -0.00005 0.00000 -0.01062 -0.01050 3.12508 D59 0.47470 -0.00001 0.00000 -0.02405 -0.02403 0.45067 D60 3.01266 0.00003 0.00000 -0.03690 -0.03691 2.97575 D61 -1.15772 -0.00004 0.00000 -0.04028 -0.04030 -1.19802 D62 1.07454 0.00011 0.00000 -0.04037 -0.04044 1.03410 D63 0.90352 0.00002 0.00000 -0.03567 -0.03562 0.86789 D64 3.01633 -0.00005 0.00000 -0.03905 -0.03902 2.97731 D65 -1.03460 0.00010 0.00000 -0.03914 -0.03915 -1.07376 D66 -1.15743 0.00005 0.00000 -0.03453 -0.03452 -1.19195 D67 0.95538 -0.00002 0.00000 -0.03791 -0.03791 0.91746 D68 -3.09555 0.00013 0.00000 -0.03800 -0.03805 -3.13360 D69 -2.94239 -0.00024 0.00000 -0.03983 -0.03979 -2.98218 D70 -0.99535 -0.00019 0.00000 -0.04255 -0.04249 -1.03783 D71 1.23591 -0.00017 0.00000 -0.04229 -0.04226 1.19366 D72 -0.83540 -0.00031 0.00000 -0.03757 -0.03760 -0.87300 D73 1.11165 -0.00025 0.00000 -0.04029 -0.04029 1.07135 D74 -2.94028 -0.00024 0.00000 -0.04003 -0.04006 -2.98034 D75 1.22545 -0.00022 0.00000 -0.03957 -0.03958 1.18587 D76 -3.11069 -0.00016 0.00000 -0.04229 -0.04227 3.13022 D77 -0.87943 -0.00015 0.00000 -0.04203 -0.04204 -0.92147 D78 -0.01068 -0.00002 0.00000 0.01468 0.01468 0.00400 D79 -1.88060 -0.00015 0.00000 0.03016 0.03009 -1.85051 D80 2.61387 -0.00010 0.00000 0.03033 0.03037 2.64424 D81 1.82420 0.00025 0.00000 0.03291 0.03297 1.85717 D82 -0.04572 0.00012 0.00000 0.04839 0.04838 0.00266 D83 -1.83443 0.00017 0.00000 0.04856 0.04866 -1.78577 D84 -2.66228 0.00026 0.00000 0.03005 0.03001 -2.63227 D85 1.75099 0.00012 0.00000 0.04553 0.04542 1.79641 D86 -0.03773 0.00018 0.00000 0.04570 0.04570 0.00798 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.131405 0.001800 NO RMS Displacement 0.032875 0.001200 NO Predicted change in Energy=-8.746313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088261 2.260965 -0.703364 2 1 0 -5.246639 3.236094 -1.186095 3 6 0 -4.361780 2.171196 0.486576 4 1 0 -3.942494 3.074633 0.952220 5 6 0 -4.397016 -0.319968 0.391607 6 1 0 -3.331614 -0.591114 0.147409 7 1 0 -4.799356 -1.153633 1.029846 8 6 0 -5.195784 -0.224680 -0.900603 9 1 0 -6.008921 -1.000670 -0.909235 10 1 0 -4.522714 -0.465030 -1.770989 11 8 0 -7.536006 -0.950240 1.365474 12 6 0 -6.683893 -0.245175 2.238443 13 6 0 -7.877980 -0.089102 0.303518 14 8 0 -6.312180 -0.851578 3.229956 15 8 0 -8.637046 -0.546588 -0.535951 16 6 0 -4.360793 0.952326 1.164030 17 1 0 -3.955972 0.882633 2.186928 18 6 0 -5.770465 1.127563 -1.144705 19 1 0 -6.497030 1.199652 -1.970500 20 6 0 -6.454264 1.121650 1.696219 21 1 0 -6.209914 1.949414 2.366350 22 6 0 -7.190820 1.215928 0.497147 23 1 0 -7.611454 2.130066 0.071230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099541 0.000000 3 C 1.397065 2.171362 0.000000 4 H 2.171589 2.509832 1.099465 0.000000 5 C 2.887559 3.982033 2.493223 3.470474 0.000000 6 H 3.456007 4.482531 2.967598 3.802446 1.126160 7 H 3.840177 4.937627 3.397219 4.314912 1.124376 8 C 2.495775 3.472902 2.891375 3.986120 1.522142 9 H 3.395329 4.313687 3.836938 4.933885 2.180317 10 H 2.981730 3.816345 3.474505 4.503525 2.171097 11 O 4.536891 5.410832 4.537789 5.411442 3.346478 12 C 4.181030 5.090422 3.781547 4.493413 2.940443 13 C 3.784067 4.494423 4.184031 5.090980 3.489723 14 O 5.163033 6.111133 4.524086 5.120412 3.465066 15 O 4.528162 5.121155 5.168153 6.112831 4.346213 16 C 2.393513 3.394614 1.394485 2.173482 1.488853 17 H 3.396420 4.310671 2.171698 2.515859 2.205436 18 C 1.394555 2.173018 2.394711 3.395534 2.518326 19 H 2.171784 2.515127 3.397118 4.310858 3.506972 20 C 2.986972 3.773191 2.635008 3.267516 2.830643 21 H 3.283034 3.899142 2.645436 2.899495 3.512307 22 C 2.637059 3.270201 2.985986 3.770079 3.189899 23 H 2.642657 2.897675 3.276367 3.889681 4.054370 6 7 8 9 10 6 H 0.000000 7 H 1.802606 0.000000 8 C 2.169731 2.178702 0.000000 9 H 2.907268 2.290520 1.124023 0.000000 10 H 2.261607 2.897478 1.126216 1.799539 0.000000 11 O 4.391989 2.764646 3.337391 2.740225 4.376386 12 C 3.966091 2.416089 3.473975 3.306696 4.560107 13 C 4.576662 3.337470 2.943207 2.407303 3.962665 14 O 4.295779 2.687073 4.324449 4.152962 5.325510 15 O 5.349446 4.189044 3.475468 2.693060 4.296475 16 C 2.115405 2.155320 2.518980 3.290736 3.263350 17 H 2.592565 2.489280 3.506583 4.165052 4.219301 18 C 3.251370 3.297815 1.489432 2.154457 2.117892 19 H 4.208591 4.173981 2.206046 2.491174 2.590153 20 C 3.883724 2.891311 3.184314 3.389832 4.274338 21 H 4.434252 3.661259 4.053162 4.412805 5.078755 22 C 4.275651 3.408473 2.830057 2.878906 3.884436 23 H 5.072244 4.428263 3.510662 3.651154 4.434930 11 12 13 14 15 11 O 0.000000 12 C 1.409003 0.000000 13 C 1.409346 2.279065 0.000000 14 O 2.232437 1.220243 3.405457 0.000000 15 O 2.233974 3.406306 1.220731 4.436223 0.000000 16 C 3.707063 2.825804 3.767712 3.366011 4.839733 17 H 4.104980 2.952315 4.457988 3.105981 5.600822 18 C 3.706130 3.763570 2.831827 4.831989 3.375004 19 H 4.102466 4.453947 2.956192 5.593429 3.112387 20 C 2.360569 1.488270 2.330773 2.503231 3.539794 21 H 3.341895 2.248830 3.345634 2.932887 4.532587 22 C 2.359117 2.328929 1.487543 3.537632 2.503063 23 H 3.342011 3.346483 2.247153 4.533857 2.930014 16 17 18 19 20 16 C 0.000000 17 H 1.102297 0.000000 18 C 2.710746 3.801600 0.000000 19 H 3.801309 4.882795 1.102284 0.000000 20 C 2.166683 2.557223 2.922065 3.667798 0.000000 21 H 2.420538 2.500094 3.632638 4.410538 1.092692 22 C 2.919464 3.664791 2.172762 2.563374 1.410382 23 H 3.626028 4.403955 2.423376 2.505249 2.235303 21 22 23 21 H 0.000000 22 C 2.234748 0.000000 23 H 2.695278 1.092696 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 -2.305777 0.710998 -0.656934 2 1 0 -2.914026 1.274223 -1.379292 3 6 0 -2.311281 -0.686028 -0.665899 4 1 0 -2.922853 -1.235539 -1.395859 5 6 0 -0.969878 -0.765651 1.434210 6 1 0 -1.705239 -1.131153 2.204852 7 1 0 0.036956 -1.159574 1.742966 8 6 0 -0.955459 0.756405 1.441511 9 1 0 0.061226 1.130816 1.740837 10 1 0 -1.671602 1.130103 2.226273 11 8 0 2.076072 -0.007875 0.273660 12 6 0 1.418190 -1.143367 -0.239309 13 6 0 1.431055 1.135661 -0.238721 14 8 0 1.874446 -2.224122 0.096537 15 8 0 1.899434 2.212031 0.096291 16 6 0 -1.376122 -1.350667 0.126768 17 1 0 -1.223236 -2.436833 0.017555 18 6 0 -1.365915 1.360010 0.143207 19 1 0 -1.203730 2.445847 0.044805 20 6 0 0.287488 -0.703117 -1.101073 21 1 0 -0.071655 -1.341169 -1.912173 22 6 0 0.294270 0.707244 -1.097186 23 1 0 -0.064878 1.354079 -1.901302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210616 0.8810300 0.6754114 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6191701106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.013429 0.000524 0.011755 Ang= -2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504088625630E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9989 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 0.000138096 -0.000242019 0.000157506 2 1 -0.000005028 -0.000049634 0.000015935 3 6 -0.000410927 0.000078925 -0.000533567 4 1 -0.000001188 -0.000037716 -0.000015784 5 6 -0.000029037 -0.000764484 -0.000506960 6 1 0.000005852 -0.000314280 0.000049697 7 1 0.000303054 0.000212385 -0.000023029 8 6 0.000240186 0.000097870 -0.000258839 9 1 0.000019722 -0.000028527 0.000004124 10 1 0.000109065 0.000005024 0.000090971 11 8 -0.000404914 -0.000469469 -0.000158656 12 6 -0.000062736 0.000333196 0.000214172 13 6 -0.000170653 -0.000238437 -0.000519976 14 8 0.000377504 -0.000294513 0.000718487 15 8 0.000207774 0.000148454 0.000258402 16 6 0.000016802 0.000489663 0.000564400 17 1 -0.000003052 -0.000050924 0.000050751 18 6 -0.000218423 0.000388656 0.000284921 19 1 0.000005299 -0.000039487 0.000017680 20 6 -0.000148390 -0.000021583 -0.000370786 21 1 -0.000060099 -0.000056756 -0.000016566 22 6 0.000075356 0.000858727 -0.000209079 23 1 0.000015736 -0.000005072 0.000186197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858727 RMS 0.000280837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845164 RMS 0.000155690 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 48 49 50 51 52 53 54 55 56 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09087 0.00205 0.00531 0.00844 0.00956 Eigenvalues --- 0.01258 0.01419 0.01649 0.01923 0.02374 Eigenvalues --- 0.02808 0.03134 0.03178 0.03343 0.03648 Eigenvalues --- 0.03911 0.04005 0.04196 0.04785 0.04855 Eigenvalues --- 0.05752 0.05866 0.06207 0.06556 0.06941 Eigenvalues --- 0.07514 0.08213 0.08883 0.09304 0.10162 Eigenvalues --- 0.10845 0.11084 0.11259 0.14443 0.14900 Eigenvalues --- 0.16142 0.17722 0.19645 0.23830 0.30176 Eigenvalues --- 0.32428 0.33081 0.33833 0.36096 0.36317 Eigenvalues --- 0.37830 0.39398 0.40107 0.40512 0.40959 Eigenvalues --- 0.42077 0.43044 0.43078 0.45621 0.47578 Eigenvalues --- 0.48685 0.49057 0.60707 0.63608 0.68201 Eigenvalues --- 0.91689 1.01469 1.05745 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D80 1 -0.62242 -0.48838 -0.21660 0.14826 -0.12885 D59 D8 D56 D84 R24 1 0.12507 -0.12237 0.11461 0.10968 0.10403 RFO step: Lambda0=8.690936117D-09 Lambda=-1.65098473D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324322 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07783 -0.00005 0.00000 -0.00005 -0.00005 2.07778 R2 2.64007 -0.00045 0.00000 -0.00119 -0.00119 2.63888 R3 2.63533 -0.00036 0.00000 -0.00034 -0.00034 2.63499 R4 2.07769 -0.00004 0.00000 0.00001 0.00001 2.07769 R5 2.63519 0.00012 0.00000 -0.00006 -0.00006 2.63514 R6 2.12813 0.00007 0.00000 -0.00002 -0.00002 2.12812 R7 2.12476 -0.00028 0.00000 -0.00032 -0.00032 2.12444 R8 2.87643 0.00001 0.00000 -0.00009 -0.00010 2.87634 R9 2.81352 0.00077 0.00000 0.00246 0.00246 2.81598 R10 2.12410 0.00001 0.00000 0.00008 0.00008 2.12417 R11 2.12824 -0.00001 0.00000 -0.00017 -0.00017 2.12807 R12 2.81462 0.00028 0.00000 0.00074 0.00074 2.81535 R13 2.66263 0.00060 0.00000 0.00121 0.00121 2.66383 R14 2.66328 0.00038 0.00000 0.00058 0.00058 2.66386 R15 2.30592 0.00085 0.00000 0.00069 0.00069 2.30661 R16 2.81242 0.00033 0.00000 -0.00059 -0.00059 2.81183 R17 2.30685 -0.00036 0.00000 -0.00042 -0.00042 2.30643 R18 2.81105 0.00031 0.00000 0.00142 0.00142 2.81247 R19 2.08304 0.00005 0.00000 -0.00004 -0.00004 2.08299 R20 4.09444 0.00018 0.00000 0.00528 0.00528 4.09972 R21 2.08301 -0.00002 0.00000 -0.00001 -0.00001 2.08300 R22 4.10592 0.00005 0.00000 -0.00451 -0.00451 4.10142 R23 2.06489 -0.00007 0.00000 -0.00012 -0.00012 2.06477 R24 2.66524 0.00000 0.00000 -0.00020 -0.00020 2.66504 R25 2.06490 -0.00008 0.00000 -0.00026 -0.00026 2.06464 A1 2.10114 -0.00003 0.00000 0.00023 0.00023 2.10137 A2 2.10757 -0.00005 0.00000 -0.00032 -0.00032 2.10725 A3 2.06203 0.00008 0.00000 -0.00008 -0.00008 2.06195 A4 2.10161 -0.00006 0.00000 -0.00010 -0.00010 2.10151 A5 2.06045 0.00014 0.00000 0.00070 0.00070 2.06114 A6 2.10855 -0.00007 0.00000 -0.00054 -0.00054 2.10801 A7 1.85782 -0.00018 0.00000 -0.00205 -0.00205 1.85577 A8 1.90439 0.00006 0.00000 0.00080 0.00080 1.90519 A9 1.87049 0.00023 0.00000 0.00206 0.00207 1.87256 A10 1.91828 0.00024 0.00000 0.00269 0.00269 1.92096 A11 1.92603 -0.00002 0.00000 -0.00244 -0.00243 1.92360 A12 1.98199 -0.00032 0.00000 -0.00114 -0.00114 1.98085 A13 1.92083 -0.00008 0.00000 -0.00087 -0.00087 1.91995 A14 1.90616 -0.00009 0.00000 -0.00091 -0.00091 1.90525 A15 1.98062 0.00012 0.00000 0.00073 0.00073 1.98134 A16 1.85362 0.00004 0.00000 0.00108 0.00108 1.85470 A17 1.92453 -0.00004 0.00000 -0.00072 -0.00072 1.92381 A18 1.87307 0.00005 0.00000 0.00076 0.00076 1.87383 A19 1.88372 -0.00010 0.00000 -0.00029 -0.00030 1.88342 A20 2.02526 0.00028 0.00000 0.00128 0.00128 2.02654 A21 1.90408 -0.00017 0.00000 -0.00085 -0.00086 1.90323 A22 2.35384 -0.00011 0.00000 -0.00043 -0.00043 2.35341 A23 2.02647 -0.00005 0.00000 0.00001 0.00001 2.02647 A24 1.90274 0.00011 0.00000 0.00076 0.00076 1.90350 A25 2.35398 -0.00006 0.00000 -0.00077 -0.00077 2.35320 A26 2.08848 -0.00010 0.00000 0.00021 0.00021 2.08870 A27 2.10173 0.00009 0.00000 0.00024 0.00024 2.10197 A28 1.62115 -0.00019 0.00000 -0.00241 -0.00241 1.61874 A29 2.02232 -0.00001 0.00000 0.00017 0.00017 2.02250 A30 1.74234 0.00026 0.00000 0.00053 0.00053 1.74287 A31 1.70303 -0.00003 0.00000 0.00036 0.00036 1.70339 A32 2.09123 0.00000 0.00000 -0.00118 -0.00119 2.09004 A33 2.10179 0.00001 0.00000 0.00004 0.00004 2.10183 A34 1.61841 -0.00013 0.00000 0.00069 0.00069 1.61910 A35 2.02248 -0.00004 0.00000 -0.00033 -0.00033 2.02215 A36 1.73687 0.00024 0.00000 0.00259 0.00259 1.73946 A37 1.70375 -0.00003 0.00000 0.00051 0.00051 1.70426 A38 1.73838 0.00001 0.00000 -0.00225 -0.00224 1.73613 A39 2.10226 -0.00016 0.00000 -0.00020 -0.00020 2.10206 A40 1.86561 0.00025 0.00000 0.00206 0.00206 1.86766 A41 1.56457 0.00006 0.00000 -0.00098 -0.00098 1.56359 A42 1.87653 -0.00007 0.00000 -0.00083 -0.00083 1.87570 A43 2.19882 -0.00011 0.00000 0.00009 0.00009 2.19890 A44 1.73953 0.00001 0.00000 -0.00059 -0.00059 1.73894 A45 1.86844 -0.00009 0.00000 -0.00171 -0.00171 1.86673 A46 2.10062 0.00008 0.00000 0.00099 0.00098 2.10161 A47 1.87373 0.00003 0.00000 0.00084 0.00084 1.87457 A48 1.56192 0.00000 0.00000 0.00223 0.00223 1.56416 A49 2.19981 -0.00001 0.00000 -0.00056 -0.00056 2.19925 D1 0.00117 -0.00001 0.00000 -0.00101 -0.00101 0.00016 D2 2.97436 0.00000 0.00000 -0.00070 -0.00070 2.97366 D3 -2.97285 0.00001 0.00000 0.00015 0.00015 -2.97269 D4 0.00034 0.00002 0.00000 0.00047 0.00047 0.00081 D5 2.71385 -0.00010 0.00000 -0.00116 -0.00116 2.71269 D6 -0.02502 -0.00001 0.00000 0.00309 0.00309 -0.02193 D7 -1.77871 0.00010 0.00000 0.00207 0.00206 -1.77665 D8 -0.59596 -0.00012 0.00000 -0.00228 -0.00228 -0.59823 D9 2.94836 -0.00003 0.00000 0.00197 0.00197 2.95033 D10 1.19466 0.00008 0.00000 0.00095 0.00095 1.19561 D11 0.60125 0.00008 0.00000 -0.00068 -0.00068 0.60057 D12 -2.95142 0.00004 0.00000 0.00110 0.00110 -2.95032 D13 -1.19690 -0.00009 0.00000 0.00010 0.00010 -1.19680 D14 -2.70944 0.00008 0.00000 -0.00032 -0.00032 -2.70976 D15 0.02108 0.00004 0.00000 0.00146 0.00146 0.02254 D16 1.77559 -0.00009 0.00000 0.00046 0.00046 1.77605 D17 2.04363 -0.00009 0.00000 -0.00612 -0.00611 2.03752 D18 0.01518 -0.00004 0.00000 -0.00640 -0.00640 0.00878 D19 -2.07360 -0.00012 0.00000 -0.00720 -0.00720 -2.08079 D20 0.01259 -0.00005 0.00000 -0.00563 -0.00563 0.00696 D21 -2.01587 0.00000 0.00000 -0.00591 -0.00591 -2.02178 D22 2.17855 -0.00007 0.00000 -0.00671 -0.00672 2.17183 D23 -2.15439 0.00003 0.00000 -0.00367 -0.00367 -2.15806 D24 2.10034 0.00008 0.00000 -0.00395 -0.00395 2.09638 D25 0.01157 0.00001 0.00000 -0.00476 -0.00476 0.00681 D26 1.52220 0.00005 0.00000 0.00507 0.00507 1.52728 D27 -1.22639 0.00007 0.00000 0.00335 0.00335 -1.22303 D28 -3.03207 -0.00004 0.00000 0.00260 0.00260 -3.02947 D29 -2.74495 -0.00004 0.00000 0.00253 0.00253 -2.74242 D30 0.78964 -0.00002 0.00000 0.00081 0.00081 0.79046 D31 -1.01604 -0.00013 0.00000 0.00006 0.00006 -1.01598 D32 -0.58218 0.00002 0.00000 0.00335 0.00335 -0.57883 D33 2.95241 0.00004 0.00000 0.00163 0.00163 2.95404 D34 1.14673 -0.00007 0.00000 0.00088 0.00088 1.14761 D35 0.56373 0.00008 0.00000 0.00451 0.00451 0.56824 D36 -2.96294 0.00000 0.00000 0.00054 0.00054 -2.96240 D37 -1.15934 0.00009 0.00000 0.00243 0.00243 -1.15691 D38 2.72767 0.00004 0.00000 0.00334 0.00334 2.73102 D39 -0.79899 -0.00004 0.00000 -0.00062 -0.00062 -0.79962 D40 1.00461 0.00004 0.00000 0.00126 0.00127 1.00587 D41 -1.54380 0.00009 0.00000 0.00467 0.00467 -1.53913 D42 1.21271 0.00000 0.00000 0.00071 0.00071 1.21342 D43 3.01631 0.00009 0.00000 0.00259 0.00260 3.01891 D44 3.12172 0.00003 0.00000 -0.00364 -0.00364 3.11808 D45 -0.01670 0.00000 0.00000 -0.00277 -0.00277 -0.01946 D46 -3.12075 0.00003 0.00000 0.00339 0.00339 -3.11736 D47 0.01919 -0.00004 0.00000 0.00148 0.00148 0.02067 D48 -1.94258 0.00004 0.00000 0.00422 0.00422 -1.93835 D49 2.67756 0.00001 0.00000 0.00678 0.00678 2.68434 D50 0.00766 0.00004 0.00000 0.00306 0.00306 0.01072 D51 1.20304 0.00000 0.00000 0.00532 0.00532 1.20836 D52 -0.46001 -0.00004 0.00000 0.00788 0.00788 -0.45213 D53 -3.12990 0.00000 0.00000 0.00416 0.00416 -3.12575 D54 1.93410 0.00008 0.00000 0.00060 0.00060 1.93470 D55 -0.01441 0.00007 0.00000 0.00045 0.00044 -0.01397 D56 -2.68883 0.00011 0.00000 0.00310 0.00310 -2.68573 D57 -1.20959 -0.00001 0.00000 -0.00180 -0.00181 -1.21140 D58 3.12508 -0.00002 0.00000 -0.00196 -0.00196 3.12311 D59 0.45067 0.00002 0.00000 0.00069 0.00069 0.45136 D60 2.97575 0.00010 0.00000 0.00354 0.00354 2.97929 D61 -1.19802 -0.00005 0.00000 0.00295 0.00295 -1.19508 D62 1.03410 -0.00016 0.00000 0.00246 0.00246 1.03656 D63 0.86789 0.00020 0.00000 0.00380 0.00380 0.87169 D64 2.97731 0.00005 0.00000 0.00320 0.00320 2.98051 D65 -1.07376 -0.00006 0.00000 0.00271 0.00271 -1.07105 D66 -1.19195 0.00015 0.00000 0.00339 0.00339 -1.18856 D67 0.91746 0.00000 0.00000 0.00279 0.00279 0.92026 D68 -3.13360 -0.00011 0.00000 0.00231 0.00231 -3.13130 D69 -2.98218 0.00002 0.00000 0.00428 0.00428 -2.97790 D70 -1.03783 -0.00007 0.00000 0.00244 0.00244 -1.03539 D71 1.19366 -0.00006 0.00000 0.00290 0.00290 1.19656 D72 -0.87300 0.00003 0.00000 0.00363 0.00363 -0.86937 D73 1.07135 -0.00006 0.00000 0.00178 0.00178 1.07314 D74 -2.98034 -0.00005 0.00000 0.00225 0.00225 -2.97810 D75 1.18587 0.00004 0.00000 0.00404 0.00404 1.18991 D76 3.13022 -0.00005 0.00000 0.00220 0.00220 3.13242 D77 -0.92147 -0.00004 0.00000 0.00266 0.00266 -0.91881 D78 0.00400 -0.00007 0.00000 -0.00208 -0.00208 0.00192 D79 -1.85051 -0.00006 0.00000 -0.00105 -0.00105 -1.85155 D80 2.64424 -0.00008 0.00000 -0.00442 -0.00442 2.63983 D81 1.85717 0.00002 0.00000 -0.00408 -0.00408 1.85309 D82 0.00266 0.00003 0.00000 -0.00305 -0.00305 -0.00039 D83 -1.78577 0.00000 0.00000 -0.00643 -0.00643 -1.79219 D84 -2.63227 -0.00001 0.00000 -0.00601 -0.00601 -2.63829 D85 1.79641 -0.00001 0.00000 -0.00498 -0.00498 1.79142 D86 0.00798 -0.00003 0.00000 -0.00836 -0.00836 -0.00038 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.015249 0.001800 NO RMS Displacement 0.003243 0.001200 NO Predicted change in Energy=-8.257875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088860 2.261323 -0.701688 2 1 0 -5.248014 3.237136 -1.182715 3 6 0 -4.361909 2.169681 0.487085 4 1 0 -3.941867 3.072365 0.953516 5 6 0 -4.397862 -0.322637 0.389524 6 1 0 -3.333298 -0.598585 0.147100 7 1 0 -4.802135 -1.154212 1.028966 8 6 0 -5.194987 -0.223355 -0.903341 9 1 0 -6.007380 -1.000145 -0.914837 10 1 0 -4.519841 -0.460116 -1.772987 11 8 0 -7.531942 -0.951231 1.366887 12 6 0 -6.684014 -0.241810 2.241432 13 6 0 -7.874842 -0.091843 0.303408 14 8 0 -6.314308 -0.843508 3.237002 15 8 0 -8.633128 -0.551333 -0.535350 16 6 0 -4.360186 0.950234 1.163434 17 1 0 -3.955461 0.879628 2.186282 18 6 0 -5.771992 1.128987 -1.143764 19 1 0 -6.497762 1.202074 -1.970161 20 6 0 -6.456209 1.123569 1.695667 21 1 0 -6.209948 1.952626 2.363392 22 6 0 -7.191440 1.216202 0.495776 23 1 0 -7.615015 2.129294 0.070886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099513 0.000000 3 C 1.396437 2.170916 0.000000 4 H 2.170963 2.509313 1.099469 0.000000 5 C 2.888784 3.983300 2.494487 3.471608 0.000000 6 H 3.461432 4.488575 2.972697 3.807432 1.126150 7 H 3.839694 4.937031 3.396425 4.313897 1.124206 8 C 2.495105 3.472155 2.890316 3.984971 1.522092 9 H 3.395038 4.313113 3.836764 4.933804 2.179660 10 H 2.979546 3.814227 3.471124 4.499588 2.170307 11 O 4.535213 5.409179 4.534673 5.408220 3.342577 12 C 4.179969 5.088216 3.779576 4.490196 2.943227 13 C 3.782764 4.493427 4.181976 5.089513 3.485695 14 O 5.162845 6.109217 4.522523 5.116332 3.471628 15 O 4.527751 5.121579 5.166488 6.111942 4.341102 16 C 2.393449 3.394492 1.394454 2.173131 1.490154 17 H 3.396181 4.310300 2.171799 2.515550 2.206695 18 C 1.394376 2.172639 2.393961 3.394799 2.519210 19 H 2.171644 2.514640 3.396497 4.310275 3.507483 20 C 2.985202 3.769878 2.634599 3.266574 2.834486 21 H 3.278238 3.892320 2.642515 2.895817 3.515200 22 C 2.635723 3.267784 2.985874 3.770225 3.191142 23 H 2.644950 2.898538 3.279871 3.893641 4.057533 6 7 8 9 10 6 H 0.000000 7 H 1.801081 0.000000 8 C 2.170279 2.180513 0.000000 9 H 2.905112 2.292318 1.124063 0.000000 10 H 2.261370 2.900414 1.126127 1.800229 0.000000 11 O 4.386439 2.758122 3.338427 2.744621 4.378671 12 C 3.967470 2.417441 3.479531 3.315861 4.565836 13 C 4.572400 3.331154 2.941965 2.407602 3.962710 14 O 4.300454 2.694184 4.333579 4.166113 5.335456 15 O 5.343797 4.181753 3.473298 2.690724 4.296416 16 C 2.118083 2.154552 2.519080 3.291874 3.261464 17 H 2.594314 2.488523 3.506960 4.166636 4.217731 18 C 3.255467 3.297632 1.489821 2.154302 2.118738 19 H 4.211770 4.173967 2.206168 2.490774 2.591124 20 C 3.887988 2.892877 3.187432 3.395046 4.276580 21 H 4.437989 3.662659 4.054205 4.416636 5.078131 22 C 4.277883 3.407628 2.831196 2.881669 3.885198 23 H 5.077425 4.428502 3.512921 3.653701 4.436780 11 12 13 14 15 11 O 0.000000 12 C 1.409641 0.000000 13 C 1.409651 2.279582 0.000000 14 O 2.234180 1.220608 3.406793 0.000000 15 O 2.234063 3.406665 1.220510 4.437672 0.000000 16 C 3.703647 2.825461 3.765419 3.366866 4.837211 17 H 4.100570 2.950538 4.455393 3.104412 5.597813 18 C 3.705146 3.764362 2.829613 4.834869 3.373387 19 H 4.103919 4.456120 2.956296 5.597554 3.113343 20 C 2.360105 1.487957 2.329835 2.503047 3.538603 21 H 3.342615 2.248369 3.345932 2.931289 4.532584 22 C 2.360623 2.330363 1.488296 3.539221 2.503171 23 H 3.343077 3.346665 2.248339 4.533617 2.930842 16 17 18 19 20 16 C 0.000000 17 H 1.102273 0.000000 18 C 2.710778 3.801470 0.000000 19 H 3.801589 4.882959 1.102277 0.000000 20 C 2.169477 2.560069 2.920711 3.666904 0.000000 21 H 2.422046 2.503079 3.629095 4.407476 1.092628 22 C 2.921045 3.666423 2.170376 2.561686 1.410278 23 H 3.630119 4.407824 2.423371 2.504769 2.234777 21 22 23 21 H 0.000000 22 C 2.234645 0.000000 23 H 2.694626 1.092560 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 -2.306351 0.702117 -0.661344 2 1 0 -2.914888 1.260311 -1.387313 3 6 0 -2.307815 -0.694318 -0.663598 4 1 0 -2.917332 -1.248998 -1.391369 5 6 0 -0.967162 -0.760907 1.438943 6 1 0 -1.697961 -1.127314 2.213470 7 1 0 0.041368 -1.150930 1.746494 8 6 0 -0.960571 0.761170 1.438879 9 1 0 0.053654 1.141344 1.739434 10 1 0 -1.681310 1.133986 2.219716 11 8 0 2.074184 -0.003966 0.277014 12 6 0 1.421033 -1.141796 -0.238566 13 6 0 1.427300 1.137778 -0.237844 14 8 0 1.880653 -2.222283 0.094870 15 8 0 1.893355 2.215370 0.095669 16 6 0 -1.371912 -1.353279 0.132868 17 1 0 -1.215440 -2.439340 0.028012 18 6 0 -1.368877 1.357495 0.136094 19 1 0 -1.210997 2.443614 0.033943 20 6 0 0.290249 -0.703600 -1.100732 21 1 0 -0.069812 -1.344136 -1.909376 22 6 0 0.292743 0.706675 -1.099212 23 1 0 -0.064628 1.350483 -1.906358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201715 0.8812169 0.6755965 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5964745231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001125 0.000204 -0.001182 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504158679612E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9989 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 -0.000116216 0.000097783 -0.000224183 2 1 0.000027646 0.000009649 -0.000012939 3 6 0.000078418 -0.000033602 0.000090150 4 1 0.000004890 0.000002773 0.000017792 5 6 -0.000048678 0.000274599 0.000223017 6 1 -0.000023712 -0.000044461 0.000024916 7 1 0.000040056 0.000075816 -0.000151946 8 6 0.000041596 -0.000022623 0.000002162 9 1 0.000062398 -0.000051406 -0.000077406 10 1 0.000017660 0.000050635 0.000003417 11 8 -0.000088880 0.000021662 0.000070014 12 6 -0.000176409 -0.000074268 0.000226718 13 6 -0.000035799 0.000137374 0.000003428 14 8 0.000021429 0.000002937 -0.000182821 15 8 0.000024201 -0.000077569 -0.000057976 16 6 0.000116626 -0.000167229 -0.000042451 17 1 -0.000042530 -0.000079566 -0.000000182 18 6 -0.000057981 -0.000112088 0.000035133 19 1 -0.000043560 -0.000056292 0.000044673 20 6 0.000274422 0.000162352 -0.000160003 21 1 -0.000107072 -0.000018940 0.000018226 22 6 0.000050758 -0.000100024 0.000096836 23 1 -0.000019263 0.000002489 0.000053425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274599 RMS 0.000098874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224081 RMS 0.000047348 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 48 49 50 51 52 53 54 55 56 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09198 0.00023 0.00411 0.00835 0.00961 Eigenvalues --- 0.01240 0.01443 0.01676 0.01860 0.02382 Eigenvalues --- 0.02814 0.03127 0.03154 0.03319 0.03656 Eigenvalues --- 0.03912 0.04013 0.04189 0.04783 0.04841 Eigenvalues --- 0.05737 0.05890 0.06203 0.06582 0.06890 Eigenvalues --- 0.07493 0.08231 0.08849 0.09306 0.10198 Eigenvalues --- 0.10853 0.11097 0.11265 0.14453 0.14966 Eigenvalues --- 0.16145 0.17730 0.19525 0.23642 0.30181 Eigenvalues --- 0.32496 0.33159 0.33818 0.36113 0.36340 Eigenvalues --- 0.37858 0.39411 0.40107 0.40512 0.40964 Eigenvalues --- 0.42081 0.43042 0.43076 0.45630 0.47582 Eigenvalues --- 0.48637 0.49037 0.60514 0.62851 0.68154 Eigenvalues --- 0.91453 1.01487 1.05712 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D59 1 -0.62004 -0.49490 -0.21653 0.14831 0.13356 D80 D8 D56 D84 R24 1 -0.12708 -0.12193 0.11794 0.11498 0.10404 RFO step: Lambda0=4.919732505D-08 Lambda=-5.11462026D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00836250 RMS(Int)= 0.00002983 Iteration 2 RMS(Cart)= 0.00003707 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07778 0.00001 0.00000 -0.00004 -0.00004 2.07774 R2 2.63888 0.00016 0.00000 0.00032 0.00033 2.63921 R3 2.63499 0.00003 0.00000 0.00068 0.00069 2.63568 R4 2.07769 0.00001 0.00000 0.00001 0.00001 2.07770 R5 2.63514 0.00001 0.00000 0.00033 0.00033 2.63547 R6 2.12812 -0.00002 0.00000 -0.00008 -0.00008 2.12804 R7 2.12444 -0.00016 0.00000 0.00008 0.00008 2.12452 R8 2.87634 0.00001 0.00000 0.00008 0.00008 2.87642 R9 2.81598 -0.00022 0.00000 -0.00238 -0.00238 2.81361 R10 2.12417 -0.00001 0.00000 -0.00023 -0.00023 2.12394 R11 2.12807 0.00000 0.00000 0.00012 0.00012 2.12819 R12 2.81535 -0.00002 0.00000 -0.00024 -0.00024 2.81511 R13 2.66383 -0.00004 0.00000 0.00020 0.00020 2.66404 R14 2.66386 -0.00003 0.00000 -0.00055 -0.00056 2.66330 R15 2.30661 -0.00014 0.00000 -0.00040 -0.00040 2.30622 R16 2.81183 0.00013 0.00000 -0.00058 -0.00058 2.81125 R17 2.30643 0.00005 0.00000 0.00019 0.00019 2.30662 R18 2.81247 -0.00002 0.00000 -0.00012 -0.00012 2.81236 R19 2.08299 -0.00001 0.00000 -0.00001 -0.00001 2.08299 R20 4.09972 0.00006 0.00000 0.00308 0.00308 4.10279 R21 2.08300 -0.00001 0.00000 0.00003 0.00003 2.08303 R22 4.10142 0.00005 0.00000 -0.00633 -0.00633 4.09508 R23 2.06477 -0.00003 0.00000 -0.00043 -0.00043 2.06434 R24 2.66504 0.00001 0.00000 0.00045 0.00044 2.66548 R25 2.06464 -0.00001 0.00000 0.00029 0.00029 2.06493 A1 2.10137 0.00001 0.00000 -0.00040 -0.00040 2.10097 A2 2.10725 0.00004 0.00000 0.00090 0.00090 2.10815 A3 2.06195 -0.00005 0.00000 -0.00048 -0.00049 2.06146 A4 2.10151 0.00001 0.00000 0.00030 0.00030 2.10181 A5 2.06114 0.00000 0.00000 0.00008 0.00007 2.06121 A6 2.10801 -0.00001 0.00000 -0.00018 -0.00018 2.10783 A7 1.85577 0.00000 0.00000 -0.00023 -0.00023 1.85554 A8 1.90519 0.00001 0.00000 0.00025 0.00026 1.90545 A9 1.87256 -0.00004 0.00000 0.00047 0.00047 1.87303 A10 1.92096 -0.00011 0.00000 -0.00269 -0.00269 1.91827 A11 1.92360 0.00005 0.00000 0.00079 0.00080 1.92440 A12 1.98085 0.00010 0.00000 0.00140 0.00138 1.98223 A13 1.91995 -0.00002 0.00000 0.00078 0.00079 1.92074 A14 1.90525 0.00005 0.00000 0.00049 0.00050 1.90575 A15 1.98134 -0.00004 0.00000 -0.00104 -0.00106 1.98028 A16 1.85470 -0.00002 0.00000 0.00018 0.00017 1.85488 A17 1.92381 0.00005 0.00000 0.00084 0.00085 1.92466 A18 1.87383 -0.00001 0.00000 -0.00123 -0.00122 1.87261 A19 1.88342 -0.00001 0.00000 0.00011 0.00010 1.88352 A20 2.02654 -0.00006 0.00000 -0.00113 -0.00113 2.02541 A21 1.90323 0.00003 0.00000 0.00021 0.00021 1.90344 A22 2.35341 0.00003 0.00000 0.00092 0.00092 2.35433 A23 2.02647 -0.00006 0.00000 -0.00053 -0.00053 2.02594 A24 1.90350 0.00003 0.00000 -0.00022 -0.00022 1.90328 A25 2.35320 0.00003 0.00000 0.00075 0.00075 2.35396 A26 2.08870 -0.00003 0.00000 0.00075 0.00074 2.08944 A27 2.10197 0.00004 0.00000 0.00065 0.00065 2.10262 A28 1.61874 -0.00004 0.00000 -0.00186 -0.00187 1.61687 A29 2.02250 -0.00001 0.00000 -0.00012 -0.00012 2.02238 A30 1.74287 0.00007 0.00000 -0.00094 -0.00094 1.74193 A31 1.70339 -0.00001 0.00000 -0.00038 -0.00037 1.70302 A32 2.09004 -0.00002 0.00000 -0.00185 -0.00186 2.08819 A33 2.10183 0.00000 0.00000 0.00042 0.00042 2.10225 A34 1.61910 -0.00003 0.00000 0.00323 0.00322 1.62232 A35 2.02215 0.00001 0.00000 -0.00036 -0.00036 2.02179 A36 1.73946 0.00008 0.00000 0.00148 0.00148 1.74094 A37 1.70426 -0.00002 0.00000 -0.00020 -0.00020 1.70406 A38 1.73613 0.00007 0.00000 -0.00351 -0.00350 1.73263 A39 2.10206 -0.00001 0.00000 0.00238 0.00237 2.10443 A40 1.86766 -0.00007 0.00000 -0.00043 -0.00043 1.86723 A41 1.56359 -0.00001 0.00000 -0.00035 -0.00033 1.56326 A42 1.87570 0.00001 0.00000 -0.00154 -0.00157 1.87414 A43 2.19890 0.00004 0.00000 0.00076 0.00075 2.19966 A44 1.73894 0.00002 0.00000 0.00249 0.00251 1.74145 A45 1.86673 0.00003 0.00000 0.00030 0.00030 1.86703 A46 2.10161 -0.00005 0.00000 -0.00229 -0.00230 2.09930 A47 1.87457 -0.00001 0.00000 0.00163 0.00161 1.87618 A48 1.56416 -0.00001 0.00000 0.00110 0.00111 1.56527 A49 2.19925 0.00002 0.00000 -0.00070 -0.00071 2.19854 D1 0.00016 0.00001 0.00000 -0.00330 -0.00330 -0.00314 D2 2.97366 0.00000 0.00000 -0.00202 -0.00202 2.97164 D3 -2.97269 0.00000 0.00000 -0.00352 -0.00351 -2.97621 D4 0.00081 -0.00001 0.00000 -0.00223 -0.00223 -0.00142 D5 2.71269 -0.00005 0.00000 -0.00308 -0.00308 2.70962 D6 -0.02193 -0.00001 0.00000 0.00203 0.00203 -0.01990 D7 -1.77665 0.00003 0.00000 0.00024 0.00023 -1.77641 D8 -0.59823 -0.00004 0.00000 -0.00300 -0.00299 -0.60123 D9 2.95033 -0.00001 0.00000 0.00212 0.00211 2.95244 D10 1.19561 0.00003 0.00000 0.00033 0.00032 1.19593 D11 0.60057 0.00003 0.00000 -0.00092 -0.00092 0.59965 D12 -2.95032 0.00002 0.00000 0.00262 0.00263 -2.94769 D13 -1.19680 -0.00002 0.00000 0.00115 0.00116 -1.19564 D14 -2.70976 0.00002 0.00000 0.00042 0.00041 -2.70935 D15 0.02254 0.00001 0.00000 0.00396 0.00396 0.02650 D16 1.77605 -0.00003 0.00000 0.00249 0.00249 1.77855 D17 2.03752 -0.00005 0.00000 -0.01628 -0.01627 2.02125 D18 0.00878 -0.00004 0.00000 -0.01722 -0.01722 -0.00844 D19 -2.08079 -0.00003 0.00000 -0.01533 -0.01533 -2.09612 D20 0.00696 0.00001 0.00000 -0.01461 -0.01462 -0.00766 D21 -2.02178 0.00002 0.00000 -0.01556 -0.01556 -2.03734 D22 2.17183 0.00003 0.00000 -0.01367 -0.01367 2.15816 D23 -2.15806 -0.00004 0.00000 -0.01460 -0.01460 -2.17266 D24 2.09638 -0.00003 0.00000 -0.01554 -0.01555 2.08084 D25 0.00681 -0.00002 0.00000 -0.01366 -0.01366 -0.00685 D26 1.52728 0.00001 0.00000 0.01080 0.01080 1.53808 D27 -1.22303 0.00001 0.00000 0.00725 0.00725 -1.21579 D28 -3.02947 -0.00001 0.00000 0.00823 0.00822 -3.02125 D29 -2.74242 0.00001 0.00000 0.01119 0.01120 -2.73122 D30 0.79046 0.00001 0.00000 0.00764 0.00765 0.79810 D31 -1.01598 -0.00001 0.00000 0.00862 0.00862 -1.00736 D32 -0.57883 -0.00003 0.00000 0.00929 0.00929 -0.56954 D33 2.95404 -0.00003 0.00000 0.00574 0.00574 2.95978 D34 1.14761 -0.00005 0.00000 0.00672 0.00671 1.15432 D35 0.56824 0.00007 0.00000 0.01148 0.01148 0.57972 D36 -2.96240 0.00004 0.00000 0.00680 0.00680 -2.95560 D37 -1.15691 0.00006 0.00000 0.00726 0.00726 -1.14964 D38 2.73102 0.00005 0.00000 0.01240 0.01239 2.74341 D39 -0.79962 0.00002 0.00000 0.00771 0.00771 -0.79191 D40 1.00587 0.00005 0.00000 0.00817 0.00817 1.01405 D41 -1.53913 0.00005 0.00000 0.01237 0.01236 -1.52677 D42 1.21342 0.00001 0.00000 0.00768 0.00768 1.22110 D43 3.01891 0.00004 0.00000 0.00814 0.00815 3.02705 D44 3.11808 0.00004 0.00000 -0.00189 -0.00189 3.11620 D45 -0.01946 0.00001 0.00000 -0.00249 -0.00249 -0.02195 D46 -3.11736 -0.00002 0.00000 -0.00072 -0.00073 -3.11809 D47 0.02067 -0.00003 0.00000 0.00035 0.00034 0.02101 D48 -1.93835 -0.00001 0.00000 0.00696 0.00697 -1.93138 D49 2.68434 -0.00004 0.00000 0.00897 0.00897 2.69331 D50 0.01072 0.00002 0.00000 0.00376 0.00376 0.01448 D51 1.20836 -0.00004 0.00000 0.00620 0.00622 1.21458 D52 -0.45213 -0.00008 0.00000 0.00821 0.00821 -0.44391 D53 -3.12575 -0.00002 0.00000 0.00301 0.00300 -3.12274 D54 1.93470 0.00005 0.00000 0.00487 0.00486 1.93956 D55 -0.01397 0.00004 0.00000 0.00202 0.00202 -0.01195 D56 -2.68573 0.00004 0.00000 0.00717 0.00716 -2.67856 D57 -1.21140 0.00004 0.00000 0.00622 0.00621 -1.20519 D58 3.12311 0.00003 0.00000 0.00336 0.00337 3.12649 D59 0.45136 0.00003 0.00000 0.00851 0.00851 0.45987 D60 2.97929 -0.00001 0.00000 0.00771 0.00770 2.98700 D61 -1.19508 -0.00001 0.00000 0.00974 0.00974 -1.18534 D62 1.03656 0.00004 0.00000 0.01006 0.01005 1.04661 D63 0.87169 0.00003 0.00000 0.00751 0.00752 0.87921 D64 2.98051 0.00002 0.00000 0.00955 0.00955 2.99006 D65 -1.07105 0.00007 0.00000 0.00986 0.00986 -1.06118 D66 -1.18856 0.00003 0.00000 0.00797 0.00797 -1.18059 D67 0.92026 0.00002 0.00000 0.01000 0.01000 0.93026 D68 -3.13130 0.00007 0.00000 0.01032 0.01032 -3.12098 D69 -2.97790 -0.00008 0.00000 0.00835 0.00835 -2.96955 D70 -1.03539 -0.00005 0.00000 0.01018 0.01018 -1.02521 D71 1.19656 -0.00003 0.00000 0.01024 0.01024 1.20680 D72 -0.86937 -0.00010 0.00000 0.00742 0.00742 -0.86196 D73 1.07314 -0.00006 0.00000 0.00925 0.00925 1.08238 D74 -2.97810 -0.00005 0.00000 0.00931 0.00931 -2.96879 D75 1.18991 -0.00007 0.00000 0.00735 0.00735 1.19726 D76 3.13242 -0.00003 0.00000 0.00918 0.00918 -3.14158 D77 -0.91881 -0.00002 0.00000 0.00924 0.00924 -0.90957 D78 0.00192 -0.00003 0.00000 -0.00342 -0.00342 -0.00150 D79 -1.85155 -0.00006 0.00000 -0.00702 -0.00702 -1.85858 D80 2.63983 -0.00006 0.00000 -0.00947 -0.00947 2.63036 D81 1.85309 0.00003 0.00000 -0.00818 -0.00818 1.84491 D82 -0.00039 0.00000 0.00000 -0.01178 -0.01178 -0.01217 D83 -1.79219 0.00000 0.00000 -0.01423 -0.01422 -1.80642 D84 -2.63829 0.00005 0.00000 -0.00953 -0.00953 -2.64782 D85 1.79142 0.00002 0.00000 -0.01312 -0.01313 1.77829 D86 -0.00038 0.00003 0.00000 -0.01558 -0.01558 -0.01596 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.036755 0.001800 NO RMS Displacement 0.008363 0.001200 NO Predicted change in Energy=-2.553263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088466 2.263436 -0.699194 2 1 0 -5.246616 3.241097 -1.176741 3 6 0 -4.359380 2.167066 0.488102 4 1 0 -3.934177 3.067097 0.954992 5 6 0 -4.405105 -0.324573 0.387805 6 1 0 -3.341870 -0.610780 0.151721 7 1 0 -4.821585 -1.153288 1.023183 8 6 0 -5.194343 -0.219386 -0.909474 9 1 0 -6.003326 -0.999290 -0.932674 10 1 0 -4.512701 -0.445755 -1.776901 11 8 0 -7.524700 -0.952108 1.374824 12 6 0 -6.682983 -0.234182 2.248598 13 6 0 -7.868415 -0.099946 0.306195 14 8 0 -6.315949 -0.829465 3.248745 15 8 0 -8.621221 -0.568254 -0.532767 16 6 0 -4.360430 0.946234 1.162315 17 1 0 -3.956307 0.872213 2.185157 18 6 0 -5.774090 1.132845 -1.143025 19 1 0 -6.500028 1.208219 -1.969088 20 6 0 -6.457180 1.128217 1.695439 21 1 0 -6.208337 1.961925 2.356006 22 6 0 -7.191618 1.212100 0.494144 23 1 0 -7.623574 2.120925 0.068149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099493 0.000000 3 C 1.396612 2.170814 0.000000 4 H 2.171311 2.509395 1.099473 0.000000 5 C 2.889004 3.983711 2.494076 3.470865 0.000000 6 H 3.469261 4.497759 2.977400 3.810887 1.126108 7 H 3.835598 4.932640 3.394804 4.313212 1.124246 8 C 2.493959 3.471183 2.888864 3.983118 1.522135 9 H 3.396596 4.314286 3.840179 4.937628 2.180188 10 H 2.971982 3.806797 3.461297 4.487545 2.170763 11 O 4.536133 5.411388 4.531531 5.405749 3.331648 12 C 4.179719 5.086615 3.776832 4.486401 2.942694 13 C 3.784771 4.498388 4.181598 5.092086 3.471547 14 O 5.163233 6.107199 4.519791 5.110513 3.477243 15 O 4.530620 5.129699 5.165988 6.115357 4.322322 16 C 2.393799 3.394541 1.394631 2.173186 1.488897 17 H 3.396582 4.310322 2.172351 2.516210 2.205491 18 C 1.394740 2.173498 2.394074 3.395334 2.518260 19 H 2.172239 2.516237 3.396990 4.311528 3.506152 20 C 2.982677 3.765520 2.633939 3.266966 2.833993 21 H 3.267915 3.878336 2.636246 2.890684 3.514760 22 C 2.636780 3.269820 2.988908 3.776814 3.183918 23 H 2.652526 2.907656 3.291421 3.910676 4.054773 6 7 8 9 10 6 H 0.000000 7 H 1.800921 0.000000 8 C 2.170480 2.178597 0.000000 9 H 2.900035 2.290328 1.123940 0.000000 10 H 2.262225 2.904561 1.126192 1.800300 0.000000 11 O 4.371333 2.733305 3.344467 2.764300 4.388838 12 C 3.962544 2.410644 3.491373 3.341828 4.578157 13 C 4.557897 3.302541 2.939860 2.412918 3.964806 14 O 4.299364 2.700207 4.349826 4.196527 5.353135 15 O 5.323709 4.147346 3.465127 2.683112 4.294509 16 C 2.117323 2.154069 2.519205 3.297446 3.255735 17 H 2.590688 2.490290 3.507288 4.172971 4.212424 18 C 3.260720 3.290309 1.489692 2.154716 2.117753 19 H 4.216699 4.165042 2.205822 2.488767 2.592689 20 C 3.887458 2.886584 3.193174 3.411634 4.279664 21 H 4.437828 3.661155 4.055818 4.430151 5.074744 22 C 4.273255 3.389986 2.829913 2.887576 3.883649 23 H 5.079585 4.414035 3.511975 3.655488 4.435041 11 12 13 14 15 11 O 0.000000 12 C 1.409747 0.000000 13 C 1.409358 2.279517 0.000000 14 O 2.233315 1.220398 3.406017 0.000000 15 O 2.233519 3.406518 1.220609 4.436479 0.000000 16 C 3.696142 2.822701 3.759441 3.366059 4.829215 17 H 4.088791 2.943280 4.447492 3.097554 5.587798 18 C 3.708265 3.768018 2.829525 4.840653 3.372285 19 H 4.110804 4.461262 2.959846 5.604625 3.117424 20 C 2.360115 1.487649 2.330229 2.503043 3.539208 21 H 3.344714 2.249379 3.347969 2.932647 4.535287 22 C 2.360156 2.329924 1.488235 3.538730 2.503592 23 H 3.340764 3.344487 2.246972 4.531101 2.930543 16 17 18 19 20 16 C 0.000000 17 H 1.102270 0.000000 18 C 2.710693 3.801193 0.000000 19 H 3.801606 4.882742 1.102292 0.000000 20 C 2.171105 2.561197 2.919506 3.665650 0.000000 21 H 2.423074 2.507649 3.622039 4.399954 1.092401 22 C 2.921090 3.666373 2.167024 2.558481 1.410512 23 H 3.636648 4.414731 2.421536 2.499144 2.234730 21 22 23 21 H 0.000000 22 C 2.235086 0.000000 23 H 2.694896 1.092712 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 -2.311637 0.680668 -0.668999 2 1 0 -2.924549 1.224861 -1.401855 3 6 0 -2.303274 -0.715832 -0.653415 4 1 0 -2.911491 -1.284317 -1.371565 5 6 0 -0.955641 -0.747145 1.444994 6 1 0 -1.674450 -1.116828 2.229065 7 1 0 0.061327 -1.117608 1.749070 8 6 0 -0.970118 0.774859 1.431308 9 1 0 0.036030 1.172542 1.735867 10 1 0 -1.702506 1.145067 2.202580 11 8 0 2.072833 0.004177 0.277200 12 6 0 1.426747 -1.138214 -0.237487 13 6 0 1.420440 1.141293 -0.240140 14 8 0 1.894143 -2.214698 0.097315 15 8 0 1.880064 2.221756 0.093375 16 6 0 -1.360697 -1.358144 0.149069 17 1 0 -1.194649 -2.443891 0.056425 18 6 0 -1.378112 1.352338 0.120109 19 1 0 -1.228593 2.438474 0.006096 20 6 0 0.292698 -0.708197 -1.098950 21 1 0 -0.070748 -1.353329 -1.902101 22 6 0 0.289277 0.702309 -1.101886 23 1 0 -0.064789 1.341533 -1.914320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206290 0.8816059 0.6758354 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6497579055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003314 -0.000148 -0.002746 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504106167889E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9989 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 0.000062248 0.000111770 0.000216684 2 1 0.000008962 -0.000044326 -0.000058726 3 6 0.000001636 -0.000003078 -0.000221641 4 1 -0.000066365 0.000009041 0.000026039 5 6 -0.000094153 -0.000772640 -0.000283880 6 1 0.000018393 -0.000053504 -0.000036803 7 1 0.000198959 0.000006370 0.000027840 8 6 0.000215173 0.000094256 -0.000081141 9 1 0.000013172 -0.000029998 0.000011918 10 1 0.000040540 -0.000039791 0.000047543 11 8 -0.000175307 -0.000044733 0.000157207 12 6 -0.000263026 -0.000003769 0.000024872 13 6 -0.000115356 -0.000161113 -0.000111548 14 8 0.000268951 -0.000138137 0.000305856 15 8 0.000069407 0.000099521 -0.000001858 16 6 -0.000246875 0.000590027 0.000302853 17 1 0.000022569 0.000005168 0.000010451 18 6 -0.000246084 0.000046024 0.000021426 19 1 -0.000046231 0.000017264 0.000050919 20 6 0.000503234 -0.000118302 -0.000427619 21 1 -0.000305406 -0.000008993 0.000173069 22 6 0.000000259 0.000362522 -0.000178103 23 1 0.000135300 0.000076420 0.000024643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772640 RMS 0.000195327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674331 RMS 0.000094431 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09225 0.00169 0.00411 0.00881 0.00939 Eigenvalues --- 0.01231 0.01442 0.01702 0.01949 0.02396 Eigenvalues --- 0.02837 0.03128 0.03133 0.03338 0.03670 Eigenvalues --- 0.03914 0.04017 0.04190 0.04780 0.04854 Eigenvalues --- 0.05720 0.05885 0.06204 0.06607 0.06871 Eigenvalues --- 0.07487 0.08230 0.08830 0.09299 0.10197 Eigenvalues --- 0.10857 0.11097 0.11272 0.14465 0.14987 Eigenvalues --- 0.16149 0.17740 0.19491 0.23500 0.30186 Eigenvalues --- 0.32520 0.33227 0.33803 0.36108 0.36351 Eigenvalues --- 0.37869 0.39421 0.40107 0.40512 0.40972 Eigenvalues --- 0.42063 0.43045 0.43081 0.45635 0.47584 Eigenvalues --- 0.48614 0.49027 0.60395 0.62576 0.68144 Eigenvalues --- 0.91350 1.01505 1.05728 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D59 1 -0.62643 -0.48700 -0.21545 0.14892 0.13939 D80 D56 D8 D84 R24 1 -0.13276 0.12377 -0.12155 0.10957 0.10398 RFO step: Lambda0=4.126516902D-07 Lambda=-1.58389782D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00822263 RMS(Int)= 0.00002498 Iteration 2 RMS(Cart)= 0.00003268 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 -0.00002 0.00000 0.00003 0.00003 2.07777 R2 2.63921 -0.00020 0.00000 -0.00008 -0.00008 2.63914 R3 2.63568 0.00001 0.00000 -0.00055 -0.00054 2.63513 R4 2.07770 -0.00001 0.00000 -0.00001 -0.00001 2.07770 R5 2.63547 0.00004 0.00000 -0.00016 -0.00016 2.63531 R6 2.12804 0.00004 0.00000 0.00004 0.00004 2.12807 R7 2.12452 -0.00006 0.00000 -0.00008 -0.00008 2.12444 R8 2.87642 -0.00001 0.00000 -0.00003 -0.00003 2.87638 R9 2.81361 0.00067 0.00000 0.00141 0.00141 2.81502 R10 2.12394 0.00001 0.00000 0.00016 0.00016 2.12410 R11 2.12819 0.00000 0.00000 -0.00006 -0.00006 2.12814 R12 2.81511 0.00024 0.00000 0.00011 0.00011 2.81522 R13 2.66404 0.00011 0.00000 -0.00012 -0.00012 2.66392 R14 2.66330 0.00021 0.00000 0.00044 0.00044 2.66374 R15 2.30622 0.00040 0.00000 0.00023 0.00023 2.30645 R16 2.81125 0.00021 0.00000 0.00058 0.00058 2.81183 R17 2.30662 -0.00008 0.00000 -0.00009 -0.00009 2.30653 R18 2.81236 0.00015 0.00000 -0.00015 -0.00014 2.81221 R19 2.08299 0.00002 0.00000 0.00001 0.00001 2.08300 R20 4.10279 -0.00001 0.00000 -0.00278 -0.00279 4.10001 R21 2.08303 -0.00001 0.00000 -0.00001 -0.00001 2.08301 R22 4.09508 -0.00010 0.00000 0.00513 0.00513 4.10021 R23 2.06434 0.00003 0.00000 0.00034 0.00034 2.06467 R24 2.66548 0.00004 0.00000 -0.00031 -0.00032 2.66516 R25 2.06493 0.00000 0.00000 -0.00023 -0.00023 2.06470 A1 2.10097 0.00004 0.00000 0.00019 0.00019 2.10116 A2 2.10815 -0.00006 0.00000 -0.00041 -0.00041 2.10775 A3 2.06146 0.00002 0.00000 0.00014 0.00013 2.06160 A4 2.10181 -0.00003 0.00000 -0.00025 -0.00025 2.10156 A5 2.06121 0.00005 0.00000 0.00015 0.00015 2.06136 A6 2.10783 -0.00002 0.00000 0.00003 0.00003 2.10786 A7 1.85554 -0.00009 0.00000 -0.00011 -0.00011 1.85543 A8 1.90545 0.00003 0.00000 -0.00007 -0.00006 1.90539 A9 1.87303 0.00010 0.00000 0.00000 0.00000 1.87303 A10 1.91827 0.00015 0.00000 0.00168 0.00168 1.91996 A11 1.92440 0.00004 0.00000 -0.00041 -0.00040 1.92400 A12 1.98223 -0.00023 0.00000 -0.00108 -0.00109 1.98113 A13 1.92074 -0.00007 0.00000 -0.00049 -0.00049 1.92026 A14 1.90575 -0.00004 0.00000 -0.00042 -0.00041 1.90534 A15 1.98028 0.00009 0.00000 0.00099 0.00098 1.98126 A16 1.85488 0.00001 0.00000 0.00007 0.00007 1.85495 A17 1.92466 0.00000 0.00000 -0.00071 -0.00071 1.92394 A18 1.87261 0.00002 0.00000 0.00053 0.00053 1.87314 A19 1.88352 -0.00001 0.00000 -0.00003 -0.00004 1.88349 A20 2.02541 0.00017 0.00000 0.00062 0.00062 2.02603 A21 1.90344 -0.00006 0.00000 -0.00003 -0.00003 1.90341 A22 2.35433 -0.00010 0.00000 -0.00059 -0.00059 2.35374 A23 2.02594 0.00008 0.00000 0.00039 0.00039 2.02633 A24 1.90328 0.00004 0.00000 0.00000 0.00000 1.90328 A25 2.35396 -0.00012 0.00000 -0.00038 -0.00038 2.35357 A26 2.08944 0.00002 0.00000 -0.00039 -0.00039 2.08905 A27 2.10262 0.00000 0.00000 -0.00091 -0.00091 2.10171 A28 1.61687 -0.00010 0.00000 0.00284 0.00283 1.61970 A29 2.02238 -0.00003 0.00000 0.00025 0.00025 2.02263 A30 1.74193 0.00015 0.00000 -0.00082 -0.00083 1.74110 A31 1.70302 0.00000 0.00000 0.00056 0.00057 1.70359 A32 2.08819 0.00001 0.00000 0.00118 0.00117 2.08936 A33 2.10225 -0.00002 0.00000 0.00033 0.00033 2.10258 A34 1.62232 -0.00012 0.00000 -0.00357 -0.00358 1.61874 A35 2.02179 0.00000 0.00000 0.00004 0.00004 2.02183 A36 1.74094 0.00016 0.00000 0.00009 0.00008 1.74102 A37 1.70406 -0.00002 0.00000 -0.00033 -0.00031 1.70375 A38 1.73263 0.00010 0.00000 0.00556 0.00557 1.73820 A39 2.10443 -0.00011 0.00000 -0.00231 -0.00232 2.10210 A40 1.86723 0.00011 0.00000 -0.00002 -0.00003 1.86720 A41 1.56326 0.00005 0.00000 -0.00053 -0.00051 1.56274 A42 1.87414 -0.00005 0.00000 0.00098 0.00094 1.87507 A43 2.19966 -0.00005 0.00000 -0.00051 -0.00051 2.19915 A44 1.74145 0.00007 0.00000 -0.00401 -0.00399 1.73745 A45 1.86703 -0.00007 0.00000 0.00017 0.00017 1.86720 A46 2.09930 0.00005 0.00000 0.00203 0.00202 2.10133 A47 1.87618 0.00004 0.00000 -0.00088 -0.00092 1.87526 A48 1.56527 -0.00006 0.00000 -0.00009 -0.00007 1.56520 A49 2.19854 0.00000 0.00000 0.00026 0.00026 2.19880 D1 -0.00314 0.00002 0.00000 0.00096 0.00096 -0.00218 D2 2.97164 0.00000 0.00000 0.00046 0.00046 2.97210 D3 -2.97621 0.00003 0.00000 0.00155 0.00156 -2.97465 D4 -0.00142 0.00000 0.00000 0.00105 0.00105 -0.00037 D5 2.70962 -0.00007 0.00000 0.00280 0.00281 2.71243 D6 -0.01990 -0.00005 0.00000 -0.00150 -0.00150 -0.02140 D7 -1.77641 0.00005 0.00000 0.00100 0.00098 -1.77543 D8 -0.60123 -0.00006 0.00000 0.00227 0.00227 -0.59896 D9 2.95244 -0.00004 0.00000 -0.00203 -0.00204 2.95040 D10 1.19593 0.00006 0.00000 0.00046 0.00045 1.19637 D11 0.59965 0.00006 0.00000 0.00065 0.00065 0.60030 D12 -2.94769 0.00001 0.00000 -0.00225 -0.00224 -2.94993 D13 -1.19564 -0.00006 0.00000 -0.00002 0.00000 -1.19564 D14 -2.70935 0.00003 0.00000 0.00012 0.00012 -2.70923 D15 0.02650 -0.00002 0.00000 -0.00277 -0.00277 0.02372 D16 1.77855 -0.00009 0.00000 -0.00054 -0.00053 1.77801 D17 2.02125 -0.00002 0.00000 0.00957 0.00958 2.03082 D18 -0.00844 0.00004 0.00000 0.01001 0.01001 0.00157 D19 -2.09612 -0.00001 0.00000 0.00899 0.00898 -2.08714 D20 -0.00766 -0.00002 0.00000 0.00879 0.00879 0.00113 D21 -2.03734 0.00004 0.00000 0.00922 0.00922 -2.02812 D22 2.15816 -0.00001 0.00000 0.00820 0.00820 2.16635 D23 -2.17266 -0.00001 0.00000 0.00882 0.00882 -2.16384 D24 2.08084 0.00004 0.00000 0.00925 0.00925 2.09009 D25 -0.00685 -0.00001 0.00000 0.00823 0.00823 0.00138 D26 1.53808 -0.00004 0.00000 -0.00623 -0.00622 1.53185 D27 -1.21579 0.00000 0.00000 -0.00320 -0.00320 -1.21899 D28 -3.02125 -0.00006 0.00000 -0.00347 -0.00348 -3.02474 D29 -2.73122 -0.00007 0.00000 -0.00657 -0.00656 -2.73778 D30 0.79810 -0.00002 0.00000 -0.00354 -0.00354 0.79456 D31 -1.00736 -0.00009 0.00000 -0.00381 -0.00382 -1.01119 D32 -0.56954 -0.00001 0.00000 -0.00546 -0.00546 -0.57501 D33 2.95978 0.00003 0.00000 -0.00244 -0.00245 2.95734 D34 1.15432 -0.00004 0.00000 -0.00271 -0.00272 1.15159 D35 0.57972 0.00003 0.00000 -0.00712 -0.00712 0.57259 D36 -2.95560 0.00002 0.00000 -0.00296 -0.00295 -2.95855 D37 -1.14964 0.00008 0.00000 -0.00327 -0.00326 -1.15290 D38 2.74341 0.00000 0.00000 -0.00759 -0.00759 2.73581 D39 -0.79191 -0.00002 0.00000 -0.00342 -0.00342 -0.79533 D40 1.01405 0.00004 0.00000 -0.00373 -0.00373 1.01032 D41 -1.52677 0.00002 0.00000 -0.00758 -0.00758 -1.53435 D42 1.22110 0.00001 0.00000 -0.00341 -0.00341 1.21769 D43 3.02705 0.00006 0.00000 -0.00373 -0.00372 3.02334 D44 3.11620 0.00003 0.00000 0.00418 0.00419 3.12039 D45 -0.02195 0.00004 0.00000 0.00398 0.00399 -0.01796 D46 -3.11809 0.00000 0.00000 -0.00292 -0.00293 -3.12102 D47 0.02101 -0.00005 0.00000 -0.00250 -0.00251 0.01850 D48 -1.93138 -0.00002 0.00000 -0.00723 -0.00721 -1.93859 D49 2.69331 -0.00012 0.00000 -0.00947 -0.00947 2.68384 D50 0.01448 -0.00001 0.00000 -0.00399 -0.00400 0.01048 D51 1.21458 -0.00002 0.00000 -0.00748 -0.00746 1.20712 D52 -0.44391 -0.00012 0.00000 -0.00973 -0.00973 -0.45364 D53 -3.12274 -0.00001 0.00000 -0.00425 -0.00425 -3.12700 D54 1.93956 0.00009 0.00000 -0.00250 -0.00253 1.93703 D55 -0.01195 0.00004 0.00000 0.00000 0.00000 -0.01194 D56 -2.67856 0.00008 0.00000 -0.00456 -0.00456 -2.68313 D57 -1.20519 0.00003 0.00000 -0.00197 -0.00199 -1.20719 D58 3.12649 -0.00002 0.00000 0.00053 0.00054 3.12702 D59 0.45987 0.00002 0.00000 -0.00403 -0.00403 0.45584 D60 2.98700 0.00009 0.00000 -0.00964 -0.00964 2.97736 D61 -1.18534 -0.00001 0.00000 -0.01160 -0.01160 -1.19694 D62 1.04661 -0.00005 0.00000 -0.01212 -0.01213 1.03448 D63 0.87921 0.00007 0.00000 -0.00976 -0.00976 0.86945 D64 2.99006 -0.00002 0.00000 -0.01172 -0.01172 2.97834 D65 -1.06118 -0.00007 0.00000 -0.01224 -0.01225 -1.07343 D66 -1.18059 0.00007 0.00000 -0.00997 -0.00997 -1.19055 D67 0.93026 -0.00003 0.00000 -0.01193 -0.01192 0.91834 D68 -3.12098 -0.00007 0.00000 -0.01245 -0.01245 -3.13344 D69 -2.96955 -0.00002 0.00000 -0.01045 -0.01045 -2.98000 D70 -1.02521 -0.00006 0.00000 -0.01216 -0.01215 -1.03736 D71 1.20680 -0.00007 0.00000 -0.01212 -0.01212 1.19469 D72 -0.86196 -0.00001 0.00000 -0.01005 -0.01005 -0.87200 D73 1.08238 -0.00005 0.00000 -0.01176 -0.01176 1.07063 D74 -2.96879 -0.00006 0.00000 -0.01172 -0.01172 -2.98051 D75 1.19726 0.00003 0.00000 -0.01007 -0.01007 1.18719 D76 -3.14158 -0.00001 0.00000 -0.01178 -0.01178 3.12983 D77 -0.90957 -0.00002 0.00000 -0.01174 -0.01174 -0.92131 D78 -0.00150 -0.00002 0.00000 0.00236 0.00236 0.00086 D79 -1.85858 -0.00008 0.00000 0.00717 0.00716 -1.85142 D80 2.63036 -0.00004 0.00000 0.00787 0.00787 2.63823 D81 1.84491 0.00011 0.00000 0.00900 0.00900 1.85391 D82 -0.01217 0.00005 0.00000 0.01380 0.01380 0.00163 D83 -1.80642 0.00009 0.00000 0.01450 0.01451 -1.79190 D84 -2.64782 0.00012 0.00000 0.00884 0.00884 -2.63898 D85 1.77829 0.00006 0.00000 0.01364 0.01363 1.79193 D86 -0.01596 0.00010 0.00000 0.01435 0.01435 -0.00161 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.033688 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-7.756457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090310 2.261208 -0.702691 2 1 0 -5.250796 3.237018 -1.183268 3 6 0 -4.361668 2.170088 0.485244 4 1 0 -3.939897 3.072794 0.950073 5 6 0 -4.399006 -0.322223 0.390788 6 1 0 -3.334897 -0.601980 0.150852 7 1 0 -4.807081 -1.152016 1.030127 8 6 0 -5.193786 -0.223153 -0.903566 9 1 0 -6.004223 -1.001880 -0.918109 10 1 0 -4.516198 -0.456403 -1.772304 11 8 0 -7.534103 -0.950470 1.367005 12 6 0 -6.684882 -0.242660 2.241668 13 6 0 -7.874654 -0.090781 0.303097 14 8 0 -6.315285 -0.846168 3.236076 15 8 0 -8.630552 -0.550427 -0.537804 16 6 0 -4.359404 0.951177 1.162751 17 1 0 -3.953478 0.881714 2.185205 18 6 0 -5.773310 1.128147 -1.143355 19 1 0 -6.500411 1.199563 -1.968735 20 6 0 -6.455270 1.122769 1.696795 21 1 0 -6.208081 1.951092 2.365007 22 6 0 -7.190712 1.216591 0.497048 23 1 0 -7.614394 2.130346 0.073607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099507 0.000000 3 C 1.396571 2.170903 0.000000 4 H 2.171117 2.509296 1.099470 0.000000 5 C 2.889240 3.983891 2.494379 3.471270 0.000000 6 H 3.465235 4.493156 2.974968 3.809034 1.126126 7 H 3.838355 4.935546 3.395830 4.313633 1.124204 8 C 2.494615 3.471925 2.889431 3.983902 1.522117 9 H 3.395495 4.313492 3.837807 4.935029 2.179878 10 H 2.976422 3.811556 3.466822 4.494296 2.170416 11 O 4.535487 5.408553 4.536489 5.410989 3.343132 12 C 4.181060 5.088708 3.782024 4.493929 2.942332 13 C 3.781009 4.490897 4.181600 5.090098 3.484449 14 O 5.164323 6.110331 4.525649 5.121185 3.470203 15 O 4.523913 5.117042 5.164417 6.110953 4.338242 16 C 2.393800 3.394621 1.394548 2.173126 1.489645 17 H 3.396370 4.310116 2.171726 2.515267 2.206330 18 C 1.394453 2.173004 2.393889 3.394921 2.519103 19 H 2.172175 2.515893 3.396786 4.310993 3.507005 20 C 2.986082 3.770353 2.635887 3.269142 2.832292 21 H 3.279688 3.893617 2.643995 2.899122 3.512585 22 C 2.634821 3.266322 2.985428 3.770744 3.189492 23 H 2.644005 2.896731 3.278910 3.893369 4.056404 6 7 8 9 10 6 H 0.000000 7 H 1.800830 0.000000 8 C 2.170432 2.179792 0.000000 9 H 2.903085 2.291574 1.124027 0.000000 10 H 2.261680 2.902087 1.126161 1.800393 0.000000 11 O 4.385636 2.755133 3.340893 2.750440 4.382593 12 C 3.965226 2.412653 3.480839 3.320226 4.567368 13 C 4.570984 3.326378 2.942892 2.412459 3.964870 14 O 4.296620 2.689690 4.333883 4.168724 5.335963 15 O 5.340493 4.176032 3.471636 2.691848 4.296596 16 C 2.117982 2.154396 2.518910 3.293909 3.258898 17 H 2.592794 2.489759 3.507078 4.169417 4.215340 18 C 3.257939 3.294960 1.489751 2.154315 2.118185 19 H 4.214106 4.170187 2.205896 2.489251 2.591893 20 C 3.886055 2.887147 3.188216 3.399309 4.276498 21 H 4.435746 3.657046 4.054591 4.420459 5.076992 22 C 4.277190 3.402376 2.832365 2.886527 3.886115 23 H 5.077959 4.423780 3.514708 3.658824 4.438184 11 12 13 14 15 11 O 0.000000 12 C 1.409684 0.000000 13 C 1.409588 2.279623 0.000000 14 O 2.233791 1.220520 3.406553 0.000000 15 O 2.233950 3.406732 1.220562 4.437352 0.000000 16 C 3.706305 2.827924 3.765855 3.369658 4.836260 17 H 4.104537 2.954314 4.456870 3.109347 5.598288 18 C 3.704450 3.764101 2.827306 4.834364 3.368700 19 H 4.101015 4.454383 2.952076 5.595475 3.106047 20 C 2.360290 1.487954 2.330182 2.503137 3.539050 21 H 3.342665 2.248356 3.346369 2.931709 4.533462 22 C 2.360275 2.330017 1.488159 3.538873 2.503281 23 H 3.342268 3.345989 2.248068 4.533048 2.931373 16 17 18 19 20 16 C 0.000000 17 H 1.102276 0.000000 18 C 2.710825 3.801555 0.000000 19 H 3.801554 4.882941 1.102284 0.000000 20 C 2.169631 2.560393 2.920882 3.666612 0.000000 21 H 2.421334 2.501826 3.629720 4.408126 1.092579 22 C 2.920600 3.666292 2.169740 2.560642 1.410344 23 H 3.629274 4.406839 2.423838 2.505689 2.234618 21 22 23 21 H 0.000000 22 C 2.234799 0.000000 23 H 2.694506 1.092592 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 -2.306403 0.701392 -0.661075 2 1 0 -2.914440 1.259458 -1.387552 3 6 0 -2.308386 -0.695176 -0.663037 4 1 0 -2.919425 -1.249833 -1.389551 5 6 0 -0.965034 -0.762821 1.437620 6 1 0 -1.691929 -1.132227 2.214358 7 1 0 0.045707 -1.149743 1.741808 8 6 0 -0.962124 0.759292 1.439559 9 1 0 0.050162 1.141826 1.743504 10 1 0 -1.686420 1.129443 2.218418 11 8 0 2.075474 -0.001176 0.274976 12 6 0 1.423307 -1.140415 -0.238855 13 6 0 1.425337 1.139207 -0.238626 14 8 0 1.884618 -2.219602 0.096134 15 8 0 1.887868 2.217749 0.096911 16 6 0 -1.371928 -1.354627 0.132536 17 1 0 -1.216088 -2.440729 0.027128 18 6 0 -1.368555 1.356192 0.136531 19 1 0 -1.209441 2.442201 0.035057 20 6 0 0.290963 -0.704832 -1.100290 21 1 0 -0.068701 -1.346498 -1.908149 22 6 0 0.291663 0.705511 -1.099618 23 1 0 -0.066159 1.348006 -1.907653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203636 0.8812670 0.6755975 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6055215625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003371 0.000090 0.002163 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504184692421E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9989 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 -0.000017907 0.000093210 0.000026181 2 1 0.000035333 -0.000019108 -0.000046791 3 6 0.000033118 -0.000030252 -0.000041681 4 1 -0.000037117 0.000007268 0.000025491 5 6 -0.000070252 -0.000119860 -0.000006044 6 1 -0.000003941 -0.000026412 -0.000010365 7 1 0.000113664 0.000035378 -0.000079709 8 6 0.000095338 -0.000008700 -0.000042813 9 1 0.000034301 -0.000035238 -0.000024153 10 1 0.000015942 0.000001281 0.000016552 11 8 -0.000069562 0.000007568 0.000041851 12 6 -0.000175604 -0.000062230 0.000113909 13 6 -0.000022522 -0.000037898 -0.000034215 14 8 0.000076466 -0.000036867 0.000042132 15 8 0.000022885 0.000016475 0.000019822 16 6 0.000004003 0.000119386 0.000080596 17 1 -0.000036262 -0.000078914 0.000007250 18 6 -0.000150568 -0.000031798 0.000067027 19 1 -0.000025631 0.000007224 0.000036495 20 6 0.000268998 0.000129497 -0.000209120 21 1 -0.000139708 0.000006352 0.000037022 22 6 0.000040903 0.000052740 -0.000049184 23 1 0.000008124 0.000010899 0.000029748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268998 RMS 0.000072478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150819 RMS 0.000037224 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 48 49 50 51 52 53 54 55 56 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09222 0.00165 0.00422 0.00893 0.00987 Eigenvalues --- 0.01240 0.01442 0.01714 0.02109 0.02463 Eigenvalues --- 0.02877 0.03106 0.03142 0.03377 0.03694 Eigenvalues --- 0.03916 0.04015 0.04191 0.04780 0.04848 Eigenvalues --- 0.05662 0.05850 0.06212 0.06595 0.06848 Eigenvalues --- 0.07472 0.08236 0.08805 0.09295 0.10205 Eigenvalues --- 0.10861 0.11104 0.11271 0.14463 0.15007 Eigenvalues --- 0.16129 0.17728 0.19281 0.23322 0.30170 Eigenvalues --- 0.32528 0.33263 0.33778 0.36067 0.36368 Eigenvalues --- 0.37885 0.39431 0.40106 0.40512 0.40980 Eigenvalues --- 0.42018 0.43055 0.43083 0.45634 0.47584 Eigenvalues --- 0.48536 0.49009 0.60009 0.62095 0.68106 Eigenvalues --- 0.91171 1.01515 1.05729 Eigenvectors required to have negative eigenvalues: R22 R20 R2 R3 D59 1 -0.62801 -0.48362 -0.21424 0.14862 0.14143 D80 D56 D8 D84 R24 1 -0.13464 0.12461 -0.12100 0.10555 0.10394 RFO step: Lambda0=3.897204005D-08 Lambda=-6.44291940D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049047 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07777 0.00000 0.00000 -0.00001 -0.00001 2.07775 R2 2.63914 -0.00002 0.00000 0.00013 0.00013 2.63927 R3 2.63513 0.00003 0.00000 0.00002 0.00002 2.63516 R4 2.07770 0.00000 0.00000 0.00001 0.00001 2.07771 R5 2.63531 0.00000 0.00000 -0.00017 -0.00017 2.63515 R6 2.12807 0.00001 0.00000 0.00000 0.00000 2.12807 R7 2.12444 -0.00011 0.00000 0.00000 0.00000 2.12444 R8 2.87638 -0.00001 0.00000 -0.00003 -0.00003 2.87636 R9 2.81502 0.00013 0.00000 0.00029 0.00029 2.81531 R10 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R11 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R12 2.81522 0.00009 0.00000 0.00009 0.00009 2.81531 R13 2.66392 0.00000 0.00000 -0.00001 -0.00001 2.66391 R14 2.66374 0.00002 0.00000 0.00002 0.00002 2.66376 R15 2.30645 0.00008 0.00000 0.00006 0.00006 2.30651 R16 2.81183 0.00015 0.00000 0.00003 0.00003 2.81186 R17 2.30653 -0.00003 0.00000 -0.00003 -0.00003 2.30649 R18 2.81221 0.00005 0.00000 0.00020 0.00020 2.81241 R19 2.08300 0.00000 0.00000 -0.00002 -0.00002 2.08298 R20 4.10001 0.00003 0.00000 0.00141 0.00141 4.10141 R21 2.08301 -0.00001 0.00000 -0.00001 -0.00001 2.08300 R22 4.10021 -0.00003 0.00000 -0.00055 -0.00055 4.09966 R23 2.06467 0.00000 0.00000 -0.00002 -0.00002 2.06466 R24 2.66516 0.00001 0.00000 -0.00014 -0.00014 2.66503 R25 2.06470 -0.00001 0.00000 0.00002 0.00002 2.06472 A1 2.10116 0.00003 0.00000 0.00014 0.00014 2.10129 A2 2.10775 -0.00001 0.00000 -0.00007 -0.00007 2.10767 A3 2.06160 -0.00002 0.00000 -0.00007 -0.00007 2.06152 A4 2.10156 -0.00001 0.00000 -0.00012 -0.00012 2.10144 A5 2.06136 0.00002 0.00000 0.00012 0.00012 2.06148 A6 2.10786 -0.00002 0.00000 -0.00006 -0.00006 2.10780 A7 1.85543 -0.00003 0.00000 -0.00009 -0.00009 1.85534 A8 1.90539 0.00002 0.00000 -0.00004 -0.00004 1.90535 A9 1.87303 0.00001 0.00000 0.00009 0.00009 1.87312 A10 1.91996 -0.00001 0.00000 0.00034 0.00034 1.92030 A11 1.92400 0.00004 0.00000 -0.00019 -0.00019 1.92380 A12 1.98113 -0.00003 0.00000 -0.00012 -0.00012 1.98101 A13 1.92026 -0.00003 0.00000 -0.00010 -0.00010 1.92016 A14 1.90534 0.00001 0.00000 -0.00013 -0.00013 1.90521 A15 1.98126 0.00000 0.00000 0.00014 0.00014 1.98140 A16 1.85495 -0.00001 0.00000 0.00016 0.00016 1.85511 A17 1.92394 0.00003 0.00000 0.00006 0.00006 1.92401 A18 1.87314 0.00000 0.00000 -0.00014 -0.00014 1.87301 A19 1.88349 -0.00001 0.00000 0.00000 0.00000 1.88348 A20 2.02603 0.00003 0.00000 0.00019 0.00019 2.02622 A21 1.90341 -0.00001 0.00000 -0.00005 -0.00005 1.90336 A22 2.35374 -0.00002 0.00000 -0.00015 -0.00015 2.35359 A23 2.02633 -0.00001 0.00000 0.00016 0.00016 2.02648 A24 1.90328 0.00004 0.00000 0.00003 0.00003 1.90331 A25 2.35357 -0.00002 0.00000 -0.00019 -0.00019 2.35339 A26 2.08905 -0.00001 0.00000 0.00021 0.00021 2.08926 A27 2.10171 0.00003 0.00000 0.00029 0.00029 2.10200 A28 1.61970 -0.00008 0.00000 -0.00046 -0.00046 1.61925 A29 2.02263 -0.00002 0.00000 -0.00025 -0.00025 2.02238 A30 1.74110 0.00011 0.00000 -0.00023 -0.00023 1.74087 A31 1.70359 -0.00001 0.00000 0.00006 0.00006 1.70365 A32 2.08936 -0.00001 0.00000 -0.00016 -0.00016 2.08920 A33 2.10258 -0.00001 0.00000 -0.00009 -0.00009 2.10249 A34 1.61874 -0.00007 0.00000 -0.00016 -0.00016 1.61858 A35 2.02183 0.00001 0.00000 0.00013 0.00013 2.02196 A36 1.74102 0.00012 0.00000 0.00064 0.00064 1.74167 A37 1.70375 -0.00002 0.00000 -0.00018 -0.00018 1.70357 A38 1.73820 0.00006 0.00000 0.00011 0.00011 1.73831 A39 2.10210 -0.00004 0.00000 -0.00002 -0.00002 2.10208 A40 1.86720 0.00000 0.00000 0.00014 0.00014 1.86735 A41 1.56274 0.00002 0.00000 -0.00005 -0.00005 1.56270 A42 1.87507 -0.00001 0.00000 -0.00009 -0.00009 1.87498 A43 2.19915 0.00000 0.00000 -0.00010 -0.00010 2.19905 A44 1.73745 0.00004 0.00000 -0.00008 -0.00008 1.73738 A45 1.86720 -0.00002 0.00000 -0.00011 -0.00011 1.86709 A46 2.10133 0.00000 0.00000 0.00010 0.00010 2.10143 A47 1.87526 0.00001 0.00000 0.00011 0.00011 1.87537 A48 1.56520 -0.00002 0.00000 0.00031 0.00031 1.56551 A49 2.19880 0.00001 0.00000 -0.00017 -0.00017 2.19863 D1 -0.00218 0.00003 0.00000 0.00022 0.00022 -0.00196 D2 2.97210 0.00001 0.00000 -0.00018 -0.00018 2.97192 D3 -2.97465 0.00002 0.00000 0.00031 0.00031 -2.97434 D4 -0.00037 0.00000 0.00000 -0.00009 -0.00009 -0.00046 D5 2.71243 -0.00006 0.00000 -0.00006 -0.00006 2.71237 D6 -0.02140 -0.00003 0.00000 0.00025 0.00025 -0.02116 D7 -1.77543 0.00003 0.00000 0.00056 0.00056 -1.77486 D8 -0.59896 -0.00005 0.00000 -0.00013 -0.00013 -0.59909 D9 2.95040 -0.00002 0.00000 0.00018 0.00018 2.95058 D10 1.19637 0.00005 0.00000 0.00049 0.00049 1.19687 D11 0.60030 0.00004 0.00000 -0.00034 -0.00034 0.59996 D12 -2.94993 0.00002 0.00000 0.00031 0.00031 -2.94962 D13 -1.19564 -0.00004 0.00000 0.00016 0.00016 -1.19548 D14 -2.70923 0.00002 0.00000 -0.00075 -0.00075 -2.70998 D15 0.02372 0.00000 0.00000 -0.00009 -0.00009 0.02363 D16 1.77801 -0.00005 0.00000 -0.00025 -0.00025 1.77776 D17 2.03082 -0.00003 0.00000 -0.00141 -0.00141 2.02941 D18 0.00157 -0.00001 0.00000 -0.00147 -0.00147 0.00010 D19 -2.08714 -0.00002 0.00000 -0.00130 -0.00130 -2.08844 D20 0.00113 0.00000 0.00000 -0.00148 -0.00148 -0.00035 D21 -2.02812 0.00003 0.00000 -0.00154 -0.00154 -2.02966 D22 2.16635 0.00002 0.00000 -0.00137 -0.00137 2.16499 D23 -2.16384 -0.00002 0.00000 -0.00140 -0.00140 -2.16524 D24 2.09009 0.00000 0.00000 -0.00146 -0.00146 2.08863 D25 0.00138 -0.00001 0.00000 -0.00129 -0.00129 0.00009 D26 1.53185 -0.00001 0.00000 0.00104 0.00104 1.53290 D27 -1.21899 0.00000 0.00000 0.00030 0.00030 -1.21869 D28 -3.02474 -0.00004 0.00000 0.00042 0.00042 -3.02432 D29 -2.73778 -0.00002 0.00000 0.00089 0.00089 -2.73690 D30 0.79456 -0.00001 0.00000 0.00014 0.00014 0.79470 D31 -1.01119 -0.00006 0.00000 0.00026 0.00026 -1.01092 D32 -0.57501 -0.00003 0.00000 0.00110 0.00110 -0.57391 D33 2.95734 -0.00002 0.00000 0.00035 0.00035 2.95769 D34 1.15159 -0.00006 0.00000 0.00048 0.00048 1.15207 D35 0.57259 0.00005 0.00000 0.00089 0.00089 0.57348 D36 -2.95855 0.00002 0.00000 0.00055 0.00055 -2.95800 D37 -1.15290 0.00006 0.00000 0.00073 0.00073 -1.15217 D38 2.73581 0.00003 0.00000 0.00091 0.00091 2.73672 D39 -0.79533 -0.00001 0.00000 0.00057 0.00057 -0.79476 D40 1.01032 0.00004 0.00000 0.00075 0.00075 1.01107 D41 -1.53435 0.00003 0.00000 0.00105 0.00105 -1.53330 D42 1.21769 0.00000 0.00000 0.00071 0.00071 1.21840 D43 3.02334 0.00004 0.00000 0.00090 0.00090 3.02423 D44 3.12039 0.00001 0.00000 0.00047 0.00047 3.12086 D45 -0.01796 0.00000 0.00000 0.00046 0.00046 -0.01750 D46 -3.12102 0.00001 0.00000 -0.00037 -0.00037 -3.12139 D47 0.01850 -0.00002 0.00000 -0.00060 -0.00060 0.01790 D48 -1.93859 0.00000 0.00000 -0.00011 -0.00011 -1.93870 D49 2.68384 -0.00005 0.00000 -0.00012 -0.00012 2.68373 D50 0.01048 0.00001 0.00000 -0.00013 -0.00013 0.01035 D51 1.20712 -0.00001 0.00000 -0.00014 -0.00014 1.20698 D52 -0.45364 -0.00007 0.00000 -0.00014 -0.00014 -0.45378 D53 -3.12700 0.00000 0.00000 -0.00015 -0.00015 -3.12715 D54 1.93703 0.00005 0.00000 0.00057 0.00057 1.93760 D55 -0.01194 0.00003 0.00000 0.00052 0.00052 -0.01142 D56 -2.68313 0.00005 0.00000 0.00092 0.00092 -2.68221 D57 -1.20719 0.00001 0.00000 0.00028 0.00028 -1.20691 D58 3.12702 -0.00001 0.00000 0.00023 0.00023 3.12725 D59 0.45584 0.00001 0.00000 0.00063 0.00063 0.45647 D60 2.97736 0.00004 0.00000 0.00023 0.00023 2.97759 D61 -1.19694 0.00001 0.00000 0.00020 0.00020 -1.19673 D62 1.03448 0.00002 0.00000 0.00006 0.00006 1.03454 D63 0.86945 0.00005 0.00000 0.00015 0.00015 0.86960 D64 2.97834 0.00003 0.00000 0.00013 0.00013 2.97847 D65 -1.07343 0.00004 0.00000 -0.00002 -0.00002 -1.07345 D66 -1.19055 0.00005 0.00000 0.00045 0.00045 -1.19010 D67 0.91834 0.00002 0.00000 0.00043 0.00043 0.91876 D68 -3.13344 0.00004 0.00000 0.00028 0.00028 -3.13315 D69 -2.98000 -0.00003 0.00000 -0.00001 -0.00001 -2.98000 D70 -1.03736 -0.00003 0.00000 -0.00013 -0.00013 -1.03749 D71 1.19469 -0.00002 0.00000 -0.00016 -0.00016 1.19452 D72 -0.87200 -0.00004 0.00000 -0.00011 -0.00011 -0.87211 D73 1.07063 -0.00003 0.00000 -0.00023 -0.00023 1.07040 D74 -2.98051 -0.00003 0.00000 -0.00026 -0.00026 -2.98077 D75 1.18719 0.00000 0.00000 0.00014 0.00014 1.18733 D76 3.12983 0.00000 0.00000 0.00002 0.00002 3.12984 D77 -0.92131 0.00000 0.00000 -0.00002 -0.00002 -0.92133 D78 0.00086 -0.00002 0.00000 -0.00023 -0.00023 0.00063 D79 -1.85142 -0.00007 0.00000 -0.00014 -0.00014 -1.85156 D80 2.63823 -0.00005 0.00000 -0.00056 -0.00056 2.63767 D81 1.85391 0.00004 0.00000 -0.00009 -0.00009 1.85382 D82 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D83 -1.79190 0.00002 0.00000 -0.00042 -0.00042 -1.79233 D84 -2.63898 0.00006 0.00000 -0.00028 -0.00028 -2.63926 D85 1.79193 0.00002 0.00000 -0.00019 -0.00019 1.79174 D86 -0.00161 0.00004 0.00000 -0.00061 -0.00061 -0.00222 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002028 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-3.026642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090668 2.261174 -0.702572 2 1 0 -5.251657 3.237005 -1.182923 3 6 0 -4.361593 2.169913 0.485166 4 1 0 -3.940156 3.072709 0.950136 5 6 0 -4.398927 -0.322605 0.390643 6 1 0 -3.334940 -0.603024 0.150939 7 1 0 -4.807439 -1.151996 1.030226 8 6 0 -5.193323 -0.223120 -0.903896 9 1 0 -6.003257 -1.002348 -0.919148 10 1 0 -4.515180 -0.455331 -1.772483 11 8 0 -7.534690 -0.950156 1.367550 12 6 0 -6.685243 -0.242349 2.241992 13 6 0 -7.874646 -0.090804 0.303165 14 8 0 -6.315551 -0.845559 3.236586 15 8 0 -8.630315 -0.550440 -0.537923 16 6 0 -4.358850 0.951014 1.162511 17 1 0 -3.952885 0.881277 2.184920 18 6 0 -5.773546 1.128017 -1.143213 19 1 0 -6.500803 1.199470 -1.968446 20 6 0 -6.455410 1.122916 1.696751 21 1 0 -6.208102 1.951354 2.364759 22 6 0 -7.190706 1.216708 0.496998 23 1 0 -7.614514 2.130518 0.073774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099500 0.000000 3 C 1.396639 2.171041 0.000000 4 H 2.171108 2.509376 1.099476 0.000000 5 C 2.889557 3.984230 2.494590 3.471551 0.000000 6 H 3.466222 4.494309 2.975719 3.809989 1.126127 7 H 3.838299 4.935452 3.395725 4.313552 1.124205 8 C 2.494551 3.471847 2.889269 3.983761 1.522102 9 H 3.395630 4.313536 3.838020 4.935251 2.179789 10 H 2.975785 3.810948 3.465901 4.493370 2.170310 11 O 4.535558 5.408278 4.536737 5.410947 3.343827 12 C 4.180999 5.088331 3.782168 4.493774 2.942987 13 C 3.780720 4.490306 4.181568 5.089853 3.484539 14 O 5.164213 6.109931 4.525631 5.120857 3.470781 15 O 4.523426 5.116258 5.164206 6.110574 4.338062 16 C 2.393870 3.394691 1.394461 2.173016 1.489796 17 H 3.396509 4.310293 2.171817 2.515398 2.206290 18 C 1.394465 2.172965 2.393904 3.394887 2.519246 19 H 2.172126 2.515743 3.396791 4.310923 3.507121 20 C 2.985783 3.769737 2.635946 3.268888 2.832768 21 H 3.279203 3.892780 2.643906 2.898651 3.512996 22 C 2.634395 3.265524 2.985402 3.770431 3.189801 23 H 2.643782 2.895979 3.279068 3.893153 4.056873 6 7 8 9 10 6 H 0.000000 7 H 1.800769 0.000000 8 C 2.170390 2.180033 0.000000 9 H 2.902493 2.291819 1.124021 0.000000 10 H 2.261490 2.902746 1.126163 1.800495 0.000000 11 O 4.386176 2.755435 3.342162 2.752635 4.384301 12 C 3.965743 2.412878 3.481782 3.321974 4.568429 13 C 4.571048 3.326034 2.943468 2.413931 3.965754 14 O 4.296985 2.690043 4.334792 4.170400 5.337076 15 O 5.340252 4.175564 3.471886 2.692765 4.297385 16 C 2.118184 2.154386 2.518923 3.294390 3.258287 17 H 2.592698 2.489534 3.507016 4.169809 4.214704 18 C 3.258548 3.294793 1.489800 2.154397 2.118126 19 H 4.214673 4.170000 2.206022 2.489293 2.592193 20 C 3.886610 2.887090 3.188737 3.400605 4.276791 21 H 4.436317 3.656996 4.054901 4.421580 5.076898 22 C 4.277630 3.402213 2.832869 2.887857 3.886476 23 H 5.078677 4.423727 3.515340 3.660176 4.438597 11 12 13 14 15 11 O 0.000000 12 C 1.409680 0.000000 13 C 1.409600 2.279626 0.000000 14 O 2.233950 1.220554 3.406668 0.000000 15 O 2.234053 3.406780 1.220544 4.437583 0.000000 16 C 3.707081 2.828692 3.766256 3.370184 4.836451 17 H 4.105066 2.954923 4.457146 3.109687 5.598395 18 C 3.704641 3.764134 2.827040 4.834399 3.368192 19 H 4.101059 4.454284 2.951689 5.595428 3.105383 20 C 2.360264 1.487972 2.330113 2.503107 3.538940 21 H 3.342606 2.248348 3.346333 2.931612 4.533392 22 C 2.360399 2.330096 1.488265 3.538953 2.503267 23 H 3.342271 3.345924 2.248235 4.532959 2.931477 16 17 18 19 20 16 C 0.000000 17 H 1.102265 0.000000 18 C 2.710916 3.801599 0.000000 19 H 3.801656 4.882989 1.102278 0.000000 20 C 2.170375 2.561119 2.920678 3.666277 0.000000 21 H 2.421945 2.502681 3.629407 4.407683 1.092568 22 C 2.921115 3.666754 2.169447 2.560210 1.410271 23 H 3.629866 4.407387 2.423886 2.505566 2.234465 21 22 23 21 H 0.000000 22 C 2.234670 0.000000 23 H 2.694198 1.092602 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 -2.306031 0.701104 -0.661818 2 1 0 -2.913514 1.259072 -1.388823 3 6 0 -2.308143 -0.695533 -0.663244 4 1 0 -2.918670 -1.250299 -1.390114 5 6 0 -0.965221 -0.762705 1.437952 6 1 0 -1.691715 -1.132298 2.214977 7 1 0 0.045699 -1.149404 1.741829 8 6 0 -0.963104 0.759395 1.439595 9 1 0 0.048667 1.142411 1.744620 10 1 0 -1.688556 1.129188 2.217550 11 8 0 2.075862 -0.000972 0.274873 12 6 0 1.423726 -1.140290 -0.238811 13 6 0 1.425249 1.139336 -0.238325 14 8 0 1.884946 -2.219562 0.096150 15 8 0 1.887298 2.218020 0.097354 16 6 0 -1.372215 -1.354873 0.132891 17 1 0 -1.216098 -2.440965 0.027910 18 6 0 -1.368498 1.356038 0.136070 19 1 0 -1.209355 2.442015 0.034360 20 6 0 0.291314 -0.704777 -1.100224 21 1 0 -0.068293 -1.346468 -1.908073 22 6 0 0.291726 0.705494 -1.099627 23 1 0 -0.065832 1.347729 -1.907998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202094 0.8811818 0.6755607 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5915475306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000083 -0.000062 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504188879278E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9989 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 -0.000023028 0.000033312 0.000025045 2 1 0.000044636 -0.000012892 -0.000034907 3 6 0.000013979 -0.000022398 -0.000030109 4 1 -0.000026294 0.000007375 0.000019579 5 6 -0.000067215 0.000020977 0.000061151 6 1 -0.000005787 -0.000013903 -0.000004169 7 1 0.000095062 0.000037310 -0.000101456 8 6 0.000056599 -0.000009361 -0.000027806 9 1 0.000021102 -0.000021837 -0.000024648 10 1 0.000003780 -0.000005419 0.000008084 11 8 -0.000050477 0.000006842 0.000016061 12 6 -0.000123909 -0.000040565 0.000137975 13 6 -0.000009100 0.000030133 -0.000011140 14 8 0.000031370 -0.000017311 -0.000034972 15 8 0.000018752 -0.000013042 0.000017643 16 6 0.000017954 0.000004194 0.000003482 17 1 -0.000041037 -0.000054600 0.000007603 18 6 -0.000063240 -0.000005452 0.000048270 19 1 -0.000026572 -0.000009703 0.000032752 20 6 0.000228027 0.000124918 -0.000159780 21 1 -0.000107781 0.000000096 0.000035526 22 6 0.000000704 -0.000034284 0.000010903 23 1 0.000012473 -0.000004390 0.000004913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228027 RMS 0.000054891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119790 RMS 0.000026919 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 48 49 50 51 52 53 54 55 56 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09122 0.00172 0.00424 0.00868 0.00992 Eigenvalues --- 0.01234 0.01457 0.01721 0.02191 0.02622 Eigenvalues --- 0.02924 0.03087 0.03186 0.03417 0.03728 Eigenvalues --- 0.03921 0.04019 0.04201 0.04770 0.04857 Eigenvalues --- 0.05487 0.05834 0.06231 0.06609 0.06833 Eigenvalues --- 0.07454 0.08255 0.08773 0.09291 0.10224 Eigenvalues --- 0.10864 0.11112 0.11273 0.14464 0.15048 Eigenvalues --- 0.16159 0.17731 0.19008 0.23029 0.30135 Eigenvalues --- 0.32549 0.33315 0.33757 0.35946 0.36409 Eigenvalues --- 0.37905 0.39440 0.40106 0.40512 0.40989 Eigenvalues --- 0.41945 0.43062 0.43089 0.45633 0.47582 Eigenvalues --- 0.48370 0.48985 0.59042 0.61669 0.68072 Eigenvalues --- 0.90968 1.01522 1.05744 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D59 R3 1 -0.63496 -0.47322 -0.21248 0.15016 0.14884 D80 D56 D8 R24 R5 1 -0.14048 0.13327 -0.11926 0.10421 0.09954 RFO step: Lambda0=8.682994844D-09 Lambda=-8.83628041D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140223 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07774 R2 2.63927 -0.00003 0.00000 0.00000 0.00000 2.63926 R3 2.63516 0.00000 0.00000 -0.00005 -0.00005 2.63510 R4 2.07771 0.00000 0.00000 0.00003 0.00003 2.07774 R5 2.63515 -0.00002 0.00000 -0.00016 -0.00016 2.63499 R6 2.12807 0.00000 0.00000 0.00001 0.00001 2.12808 R7 2.12444 -0.00012 0.00000 -0.00017 -0.00017 2.12427 R8 2.87636 -0.00002 0.00000 -0.00008 -0.00008 2.87627 R9 2.81531 0.00000 0.00000 -0.00030 -0.00030 2.81501 R10 2.12409 0.00000 0.00000 -0.00004 -0.00004 2.12405 R11 2.12814 0.00000 0.00000 0.00004 0.00004 2.12818 R12 2.81531 0.00003 0.00000 -0.00005 -0.00005 2.81526 R13 2.66391 -0.00001 0.00000 0.00011 0.00011 2.66402 R14 2.66376 -0.00001 0.00000 -0.00012 -0.00012 2.66364 R15 2.30651 -0.00001 0.00000 -0.00007 -0.00007 2.30644 R16 2.81186 0.00010 0.00000 0.00000 0.00000 2.81185 R17 2.30649 -0.00002 0.00000 -0.00002 -0.00002 2.30648 R18 2.81241 0.00000 0.00000 -0.00009 -0.00009 2.81232 R19 2.08298 0.00000 0.00000 -0.00001 -0.00001 2.08297 R20 4.10141 0.00002 0.00000 0.00163 0.00163 4.10304 R21 2.08300 -0.00001 0.00000 -0.00001 -0.00001 2.08299 R22 4.09966 -0.00001 0.00000 -0.00057 -0.00057 4.09910 R23 2.06466 0.00000 0.00000 -0.00004 -0.00004 2.06461 R24 2.66503 0.00000 0.00000 -0.00009 -0.00009 2.66494 R25 2.06472 -0.00001 0.00000 0.00001 0.00001 2.06473 A1 2.10129 0.00001 0.00000 -0.00009 -0.00009 2.10121 A2 2.10767 0.00000 0.00000 0.00020 0.00020 2.10787 A3 2.06152 -0.00001 0.00000 -0.00007 -0.00007 2.06145 A4 2.10144 0.00000 0.00000 -0.00012 -0.00012 2.10132 A5 2.06148 0.00001 0.00000 0.00010 0.00010 2.06158 A6 2.10780 -0.00001 0.00000 -0.00001 -0.00001 2.10779 A7 1.85534 -0.00002 0.00000 -0.00042 -0.00042 1.85491 A8 1.90535 0.00001 0.00000 0.00010 0.00010 1.90545 A9 1.87312 0.00000 0.00000 0.00030 0.00030 1.87342 A10 1.92030 -0.00003 0.00000 -0.00034 -0.00034 1.91997 A11 1.92380 0.00004 0.00000 0.00014 0.00015 1.92395 A12 1.98101 0.00001 0.00000 0.00020 0.00020 1.98121 A13 1.92016 -0.00001 0.00000 0.00026 0.00026 1.92042 A14 1.90521 0.00002 0.00000 -0.00011 -0.00011 1.90510 A15 1.98140 -0.00002 0.00000 -0.00013 -0.00013 1.98127 A16 1.85511 -0.00001 0.00000 0.00012 0.00012 1.85523 A17 1.92401 0.00003 0.00000 0.00016 0.00016 1.92417 A18 1.87301 0.00000 0.00000 -0.00030 -0.00030 1.87271 A19 1.88348 0.00000 0.00000 0.00005 0.00005 1.88353 A20 2.02622 -0.00001 0.00000 -0.00024 -0.00024 2.02598 A21 1.90336 0.00000 0.00000 -0.00007 -0.00007 1.90329 A22 2.35359 0.00001 0.00000 0.00031 0.00031 2.35390 A23 2.02648 -0.00004 0.00000 -0.00024 -0.00024 2.02625 A24 1.90331 0.00003 0.00000 -0.00003 -0.00003 1.90328 A25 2.35339 0.00001 0.00000 0.00027 0.00027 2.35366 A26 2.08926 -0.00002 0.00000 0.00027 0.00027 2.08953 A27 2.10200 0.00002 0.00000 0.00041 0.00041 2.10241 A28 1.61925 -0.00005 0.00000 -0.00067 -0.00067 1.61857 A29 2.02238 -0.00001 0.00000 -0.00013 -0.00013 2.02225 A30 1.74087 0.00008 0.00000 -0.00021 -0.00021 1.74066 A31 1.70365 -0.00002 0.00000 -0.00049 -0.00049 1.70317 A32 2.08920 -0.00001 0.00000 -0.00049 -0.00049 2.08871 A33 2.10249 0.00000 0.00000 0.00051 0.00051 2.10300 A34 1.61858 -0.00004 0.00000 0.00021 0.00021 1.61879 A35 2.02196 0.00000 0.00000 -0.00024 -0.00023 2.02172 A36 1.74167 0.00008 0.00000 0.00096 0.00096 1.74262 A37 1.70357 -0.00002 0.00000 -0.00060 -0.00060 1.70297 A38 1.73831 0.00005 0.00000 -0.00010 -0.00010 1.73821 A39 2.10208 -0.00003 0.00000 -0.00001 -0.00001 2.10207 A40 1.86735 -0.00002 0.00000 -0.00002 -0.00002 1.86732 A41 1.56270 0.00002 0.00000 0.00043 0.00043 1.56313 A42 1.87498 -0.00001 0.00000 -0.00031 -0.00031 1.87467 A43 2.19905 0.00002 0.00000 0.00000 0.00000 2.19905 A44 1.73738 0.00003 0.00000 0.00009 0.00009 1.73747 A45 1.86709 0.00000 0.00000 0.00009 0.00009 1.86718 A46 2.10143 -0.00001 0.00000 0.00000 0.00000 2.10143 A47 1.87537 0.00000 0.00000 0.00024 0.00024 1.87561 A48 1.56551 -0.00002 0.00000 -0.00003 -0.00003 1.56548 A49 2.19863 0.00001 0.00000 -0.00024 -0.00024 2.19840 D1 -0.00196 0.00003 0.00000 0.00057 0.00057 -0.00139 D2 2.97192 0.00002 0.00000 0.00032 0.00032 2.97225 D3 -2.97434 0.00001 0.00000 0.00030 0.00030 -2.97404 D4 -0.00046 0.00001 0.00000 0.00005 0.00005 -0.00041 D5 2.71237 -0.00005 0.00000 -0.00119 -0.00119 2.71117 D6 -0.02116 -0.00003 0.00000 -0.00054 -0.00054 -0.02169 D7 -1.77486 0.00002 0.00000 -0.00004 -0.00004 -1.77490 D8 -0.59909 -0.00004 0.00000 -0.00094 -0.00094 -0.60003 D9 2.95058 -0.00002 0.00000 -0.00029 -0.00029 2.95029 D10 1.19687 0.00003 0.00000 0.00021 0.00021 1.19708 D11 0.59996 0.00003 0.00000 -0.00075 -0.00075 0.59921 D12 -2.94962 0.00001 0.00000 0.00077 0.00077 -2.94885 D13 -1.19548 -0.00003 0.00000 -0.00015 -0.00015 -1.19563 D14 -2.70998 0.00002 0.00000 -0.00101 -0.00101 -2.71099 D15 0.02363 0.00001 0.00000 0.00050 0.00050 0.02413 D16 1.77776 -0.00004 0.00000 -0.00041 -0.00041 1.77735 D17 2.02941 -0.00002 0.00000 -0.00399 -0.00399 2.02542 D18 0.00010 -0.00001 0.00000 -0.00422 -0.00422 -0.00412 D19 -2.08844 -0.00001 0.00000 -0.00367 -0.00367 -2.09212 D20 -0.00035 0.00002 0.00000 -0.00334 -0.00334 -0.00369 D21 -2.02966 0.00003 0.00000 -0.00357 -0.00357 -2.03323 D22 2.16499 0.00003 0.00000 -0.00303 -0.00303 2.16196 D23 -2.16524 -0.00001 0.00000 -0.00342 -0.00342 -2.16866 D24 2.08863 0.00000 0.00000 -0.00364 -0.00364 2.08499 D25 0.00009 0.00000 0.00000 -0.00310 -0.00310 -0.00301 D26 1.53290 -0.00001 0.00000 0.00283 0.00283 1.53572 D27 -1.21869 0.00000 0.00000 0.00127 0.00127 -1.21743 D28 -3.02432 -0.00003 0.00000 0.00198 0.00198 -3.02234 D29 -2.73690 -0.00002 0.00000 0.00256 0.00256 -2.73433 D30 0.79470 -0.00001 0.00000 0.00100 0.00100 0.79570 D31 -1.01092 -0.00003 0.00000 0.00171 0.00171 -1.00921 D32 -0.57391 -0.00002 0.00000 0.00238 0.00238 -0.57153 D33 2.95769 -0.00002 0.00000 0.00081 0.00081 2.95851 D34 1.15207 -0.00004 0.00000 0.00152 0.00152 1.15359 D35 0.57348 0.00004 0.00000 0.00258 0.00258 0.57606 D36 -2.95800 0.00001 0.00000 0.00212 0.00212 -2.95588 D37 -1.15217 0.00004 0.00000 0.00188 0.00188 -1.15029 D38 2.73672 0.00002 0.00000 0.00294 0.00294 2.73967 D39 -0.79476 0.00000 0.00000 0.00249 0.00249 -0.79227 D40 1.01107 0.00003 0.00000 0.00225 0.00225 1.01332 D41 -1.53330 0.00002 0.00000 0.00300 0.00300 -1.53030 D42 1.21840 0.00000 0.00000 0.00255 0.00255 1.22095 D43 3.02423 0.00002 0.00000 0.00231 0.00231 3.02654 D44 3.12086 0.00001 0.00000 0.00140 0.00140 3.12227 D45 -0.01750 0.00000 0.00000 0.00060 0.00060 -0.01691 D46 -3.12139 0.00000 0.00000 -0.00161 -0.00161 -3.12300 D47 0.01790 -0.00001 0.00000 -0.00113 -0.00113 0.01677 D48 -1.93870 0.00001 0.00000 0.00057 0.00057 -1.93813 D49 2.68373 -0.00004 0.00000 0.00012 0.00012 2.68385 D50 0.01035 0.00001 0.00000 0.00019 0.00019 0.01054 D51 1.20698 -0.00001 0.00000 -0.00045 -0.00045 1.20653 D52 -0.45378 -0.00005 0.00000 -0.00090 -0.00090 -0.45468 D53 -3.12715 0.00000 0.00000 -0.00084 -0.00084 -3.12799 D54 1.93760 0.00003 0.00000 0.00157 0.00157 1.93917 D55 -0.01142 0.00002 0.00000 0.00125 0.00125 -0.01018 D56 -2.68221 0.00003 0.00000 0.00159 0.00159 -2.68061 D57 -1.20691 0.00001 0.00000 0.00219 0.00218 -1.20472 D58 3.12725 0.00000 0.00000 0.00186 0.00186 3.12911 D59 0.45647 0.00001 0.00000 0.00221 0.00221 0.45867 D60 2.97759 0.00002 0.00000 0.00108 0.00108 2.97867 D61 -1.19673 0.00000 0.00000 0.00115 0.00115 -1.19559 D62 1.03454 0.00002 0.00000 0.00124 0.00124 1.03578 D63 0.86960 0.00004 0.00000 0.00099 0.00099 0.87060 D64 2.97847 0.00002 0.00000 0.00105 0.00105 2.97953 D65 -1.07345 0.00004 0.00000 0.00115 0.00115 -1.07230 D66 -1.19010 0.00003 0.00000 0.00131 0.00131 -1.18880 D67 0.91876 0.00001 0.00000 0.00137 0.00137 0.92013 D68 -3.13315 0.00004 0.00000 0.00147 0.00147 -3.13169 D69 -2.98000 -0.00002 0.00000 0.00086 0.00086 -2.97915 D70 -1.03749 -0.00001 0.00000 0.00106 0.00106 -1.03643 D71 1.19452 -0.00001 0.00000 0.00086 0.00086 1.19538 D72 -0.87211 -0.00003 0.00000 0.00056 0.00056 -0.87156 D73 1.07040 -0.00002 0.00000 0.00076 0.00076 1.07116 D74 -2.98077 -0.00002 0.00000 0.00055 0.00055 -2.98021 D75 1.18733 -0.00002 0.00000 0.00038 0.00038 1.18771 D76 3.12984 0.00000 0.00000 0.00059 0.00059 3.13043 D77 -0.92133 0.00000 0.00000 0.00038 0.00038 -0.92095 D78 0.00063 -0.00002 0.00000 -0.00085 -0.00085 -0.00022 D79 -1.85156 -0.00006 0.00000 -0.00109 -0.00109 -1.85265 D80 2.63767 -0.00003 0.00000 -0.00113 -0.00113 2.63654 D81 1.85382 0.00003 0.00000 -0.00110 -0.00110 1.85272 D82 0.00163 -0.00001 0.00000 -0.00134 -0.00134 0.00029 D83 -1.79233 0.00002 0.00000 -0.00138 -0.00138 -1.79371 D84 -2.63926 0.00005 0.00000 -0.00078 -0.00078 -2.64003 D85 1.79174 0.00001 0.00000 -0.00102 -0.00102 1.79072 D86 -0.00222 0.00004 0.00000 -0.00106 -0.00106 -0.00328 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007062 0.001800 NO RMS Displacement 0.001402 0.001200 NO Predicted change in Energy=-4.376038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090896 2.261226 -0.702334 2 1 0 -5.251689 3.237253 -1.182330 3 6 0 -4.361379 2.169448 0.485092 4 1 0 -3.939949 3.072147 0.950292 5 6 0 -4.399755 -0.323027 0.390215 6 1 0 -3.336063 -0.605685 0.151805 7 1 0 -4.810352 -1.151741 1.029182 8 6 0 -5.192652 -0.222585 -0.905117 9 1 0 -6.001547 -1.002809 -0.922885 10 1 0 -4.512937 -0.452249 -1.773180 11 8 0 -7.534996 -0.949551 1.369444 12 6 0 -6.685608 -0.241028 2.243456 13 6 0 -7.874008 -0.091470 0.303817 14 8 0 -6.315657 -0.843894 3.238117 15 8 0 -8.628095 -0.552690 -0.537809 16 6 0 -4.358386 0.950407 1.162012 17 1 0 -3.952766 0.880048 2.184506 18 6 0 -5.774021 1.128277 -1.143041 19 1 0 -6.501899 1.199538 -1.967731 20 6 0 -6.455547 1.123687 1.696943 21 1 0 -6.208181 1.952699 2.364183 22 6 0 -7.190796 1.216445 0.497135 23 1 0 -7.615218 2.129898 0.073741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099491 0.000000 3 C 1.396638 2.170981 0.000000 4 H 2.171047 2.509183 1.099491 0.000000 5 C 2.889586 3.984255 2.494575 3.471644 0.000000 6 H 3.468165 4.496411 2.977199 3.811653 1.126132 7 H 3.837343 4.934454 3.395277 4.313357 1.124116 8 C 2.494152 3.471428 2.888860 3.983348 1.522058 9 H 3.395858 4.313667 3.838719 4.936015 2.179925 10 H 2.973835 3.808843 3.463532 4.490766 2.170204 11 O 4.535965 5.408731 4.536747 5.410555 3.343824 12 C 4.181156 5.088279 3.782100 4.493111 2.943867 13 C 3.780639 4.490611 4.181289 5.089521 3.483033 14 O 5.164201 6.109677 4.525327 5.119913 3.471675 15 O 4.522938 5.116560 5.163451 6.110041 4.335070 16 C 2.393868 3.394642 1.394378 2.172946 1.489637 17 H 3.396592 4.310360 2.171986 2.515700 2.206053 18 C 1.394437 2.173052 2.393827 3.394773 2.519080 19 H 2.172404 2.516379 3.396894 4.311045 3.506726 20 C 2.985431 3.769171 2.635857 3.268366 2.833162 21 H 3.278269 3.891364 2.643604 2.897780 3.513672 22 C 2.634364 3.265640 2.985626 3.770542 3.189251 23 H 2.644190 2.896588 3.279976 3.894069 4.056624 6 7 8 9 10 6 H 0.000000 7 H 1.800416 0.000000 8 C 2.170431 2.179679 0.000000 9 H 2.901288 2.291657 1.124000 0.000000 10 H 2.261447 2.903615 1.126185 1.800577 0.000000 11 O 4.385422 2.753242 3.344949 2.758455 4.388193 12 C 3.965782 2.412559 3.484648 3.327757 4.571486 13 C 4.569515 3.322095 2.944212 2.416908 3.967478 14 O 4.296515 2.690744 4.337459 4.175866 5.340064 15 O 5.337038 4.170070 3.470757 2.692516 4.297761 16 C 2.118274 2.154285 2.518915 3.295729 3.256790 17 H 2.592219 2.489658 3.506977 4.171155 4.213323 18 C 3.259890 3.293280 1.489774 2.154476 2.117893 19 H 4.215896 4.167893 2.205835 2.488451 2.592724 20 C 3.887076 2.886199 3.190309 3.404644 4.277741 21 H 4.437229 3.657007 4.056043 4.425217 5.076948 22 C 4.277660 3.399690 2.833672 2.890650 3.887133 23 H 5.079436 4.421458 3.515845 3.662110 4.438778 11 12 13 14 15 11 O 0.000000 12 C 1.409738 0.000000 13 C 1.409537 2.279663 0.000000 14 O 2.233806 1.220517 3.406570 0.000000 15 O 2.233827 3.406733 1.220534 4.437318 0.000000 16 C 3.707252 2.829311 3.765848 3.370555 4.835194 17 H 4.104160 2.954439 4.456117 3.108911 5.596645 18 C 3.705534 3.764884 2.826859 4.835015 3.367149 19 H 4.101538 4.454557 2.951155 5.595637 3.104140 20 C 2.360250 1.487969 2.330116 2.503230 3.538972 21 H 3.342603 2.248322 3.346449 2.931935 4.533709 22 C 2.360283 2.330039 1.488218 3.538905 2.503353 23 H 3.341899 3.345613 2.248195 4.532722 2.931926 16 17 18 19 20 16 C 0.000000 17 H 1.102258 0.000000 18 C 2.710890 3.801467 0.000000 19 H 3.801579 4.882748 1.102270 0.000000 20 C 2.171235 2.561443 2.920618 3.665753 0.000000 21 H 2.423127 2.503949 3.628882 4.406700 1.092547 22 C 2.921538 3.666773 2.169148 2.559381 1.410226 23 H 3.630769 4.408061 2.423594 2.504528 2.234296 21 22 23 21 H 0.000000 22 C 2.234608 0.000000 23 H 2.693933 1.092607 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 -2.306482 0.697786 -0.663376 2 1 0 -2.914560 1.253747 -1.391406 3 6 0 -2.307104 -0.698851 -0.662357 4 1 0 -2.916649 -1.255433 -1.388684 5 6 0 -0.964004 -0.760997 1.438864 6 1 0 -1.688282 -1.131591 2.217488 7 1 0 0.048213 -1.144467 1.742183 8 6 0 -0.965639 0.761060 1.438749 9 1 0 0.044355 1.147185 1.745661 10 1 0 -1.694037 1.129847 2.214458 11 8 0 2.076454 0.000738 0.274162 12 6 0 1.425272 -1.139542 -0.238757 13 6 0 1.424098 1.140122 -0.238704 14 8 0 1.887346 -2.218022 0.097442 15 8 0 1.884266 2.219295 0.097950 16 6 0 -1.370863 -1.355877 0.135176 17 1 0 -1.212805 -2.441845 0.031910 18 6 0 -1.369876 1.355012 0.133667 19 1 0 -1.211217 2.440902 0.030371 20 6 0 0.292160 -0.705506 -1.099990 21 1 0 -0.067163 -1.347956 -1.907335 22 6 0 0.291400 0.704719 -1.100222 23 1 0 -0.066154 1.345976 -1.909379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201848 0.8811113 0.6755687 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5862346027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000465 0.000088 -0.000505 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504191581664E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9989 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 -0.000047659 0.000068132 -0.000028427 2 1 0.000017073 -0.000009048 -0.000030064 3 6 0.000062790 -0.000009092 0.000040431 4 1 -0.000015832 0.000000595 0.000015315 5 6 -0.000050224 -0.000100368 0.000012131 6 1 0.000004155 0.000019975 -0.000020550 7 1 0.000069487 -0.000006162 -0.000026078 8 6 0.000056076 -0.000003878 -0.000040509 9 1 0.000003871 -0.000006565 0.000009970 10 1 -0.000008989 -0.000022977 0.000002294 11 8 -0.000014532 -0.000001794 0.000055768 12 6 -0.000081639 -0.000064987 0.000006398 13 6 0.000013669 -0.000037038 -0.000011193 14 8 0.000041242 -0.000009214 0.000056726 15 8 -0.000029360 0.000019201 -0.000022527 16 6 -0.000023568 0.000059066 0.000065078 17 1 -0.000019026 -0.000023255 0.000003037 18 6 -0.000045050 -0.000013074 -0.000032849 19 1 -0.000013308 0.000031495 0.000018337 20 6 0.000127173 0.000083647 -0.000110871 21 1 -0.000067487 -0.000001303 0.000023603 22 6 0.000000661 0.000026736 0.000034405 23 1 0.000020476 -0.000000091 -0.000020423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127173 RMS 0.000041670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088552 RMS 0.000021033 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 48 49 50 51 52 53 54 55 56 58 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08929 0.00170 0.00510 0.00847 0.01036 Eigenvalues --- 0.01229 0.01462 0.01702 0.02124 0.02705 Eigenvalues --- 0.02996 0.03068 0.03215 0.03472 0.03763 Eigenvalues --- 0.03928 0.04041 0.04216 0.04728 0.04868 Eigenvalues --- 0.05230 0.05825 0.06255 0.06587 0.06829 Eigenvalues --- 0.07436 0.08255 0.08743 0.09291 0.10228 Eigenvalues --- 0.10865 0.11103 0.11274 0.14463 0.15038 Eigenvalues --- 0.16067 0.17726 0.18584 0.22522 0.30075 Eigenvalues --- 0.32544 0.33318 0.33647 0.35783 0.36434 Eigenvalues --- 0.37922 0.39439 0.40104 0.40510 0.40996 Eigenvalues --- 0.41832 0.43062 0.43098 0.45622 0.47558 Eigenvalues --- 0.48033 0.48964 0.57236 0.61429 0.68006 Eigenvalues --- 0.90721 1.01532 1.05727 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D59 R3 1 -0.63549 -0.47056 -0.21120 0.15662 0.14851 D80 D56 D8 R24 R5 1 -0.14104 0.13662 -0.11487 0.10553 0.09968 RFO step: Lambda0=1.254794740D-10 Lambda=-3.36433425D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038943 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63926 0.00006 0.00000 0.00011 0.00011 2.63938 R3 2.63510 0.00003 0.00000 0.00004 0.00004 2.63514 R4 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R5 2.63499 0.00001 0.00000 0.00002 0.00002 2.63502 R6 2.12808 0.00000 0.00000 0.00000 0.00000 2.12809 R7 2.12427 -0.00004 0.00000 0.00006 0.00006 2.12433 R8 2.87627 0.00002 0.00000 0.00004 0.00004 2.87631 R9 2.81501 0.00009 0.00000 0.00021 0.00021 2.81522 R10 2.12405 0.00000 0.00000 0.00001 0.00001 2.12406 R11 2.12818 0.00000 0.00000 -0.00002 -0.00002 2.12817 R12 2.81526 0.00007 0.00000 0.00006 0.00006 2.81533 R13 2.66402 -0.00001 0.00000 -0.00011 -0.00011 2.66391 R14 2.66364 0.00005 0.00000 0.00010 0.00010 2.66373 R15 2.30644 0.00006 0.00000 0.00005 0.00005 2.30650 R16 2.81185 0.00009 0.00000 0.00008 0.00008 2.81194 R17 2.30648 0.00003 0.00000 0.00002 0.00002 2.30649 R18 2.81232 0.00004 0.00000 0.00010 0.00010 2.81242 R19 2.08297 0.00000 0.00000 0.00000 0.00000 2.08296 R20 4.10304 0.00000 0.00000 -0.00061 -0.00061 4.10243 R21 2.08299 0.00000 0.00000 0.00000 0.00000 2.08298 R22 4.09910 0.00001 0.00000 0.00034 0.00034 4.09943 R23 2.06461 0.00000 0.00000 0.00002 0.00002 2.06463 R24 2.66494 0.00000 0.00000 -0.00003 -0.00003 2.66491 R25 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 A1 2.10121 0.00002 0.00000 0.00007 0.00007 2.10127 A2 2.10787 0.00000 0.00000 -0.00007 -0.00007 2.10780 A3 2.06145 -0.00002 0.00000 0.00000 0.00000 2.06145 A4 2.10132 0.00000 0.00000 -0.00001 -0.00001 2.10130 A5 2.06158 0.00001 0.00000 0.00000 0.00000 2.06157 A6 2.10779 -0.00001 0.00000 -0.00004 -0.00004 2.10774 A7 1.85491 -0.00001 0.00000 0.00016 0.00016 1.85507 A8 1.90545 0.00000 0.00000 -0.00010 -0.00010 1.90535 A9 1.87342 0.00000 0.00000 -0.00015 -0.00015 1.87327 A10 1.91997 0.00001 0.00000 0.00024 0.00024 1.92020 A11 1.92395 0.00002 0.00000 -0.00005 -0.00005 1.92390 A12 1.98121 -0.00002 0.00000 -0.00008 -0.00008 1.98112 A13 1.92042 -0.00002 0.00000 -0.00011 -0.00011 1.92030 A14 1.90510 0.00001 0.00000 0.00002 0.00002 1.90512 A15 1.98127 0.00001 0.00000 0.00008 0.00008 1.98135 A16 1.85523 0.00000 0.00000 0.00002 0.00002 1.85525 A17 1.92417 0.00001 0.00000 -0.00004 -0.00004 1.92412 A18 1.87271 0.00000 0.00000 0.00003 0.00003 1.87274 A19 1.88353 -0.00001 0.00000 -0.00002 -0.00002 1.88351 A20 2.02598 0.00003 0.00000 0.00023 0.00023 2.02621 A21 1.90329 0.00000 0.00000 0.00003 0.00003 1.90333 A22 2.35390 -0.00004 0.00000 -0.00026 -0.00026 2.35364 A23 2.02625 0.00002 0.00000 0.00018 0.00018 2.02642 A24 1.90328 0.00001 0.00000 0.00002 0.00002 1.90330 A25 2.35366 -0.00004 0.00000 -0.00020 -0.00020 2.35346 A26 2.08953 0.00000 0.00000 -0.00009 -0.00009 2.08944 A27 2.10241 0.00000 0.00000 0.00003 0.00003 2.10244 A28 1.61857 -0.00003 0.00000 0.00009 0.00009 1.61867 A29 2.02225 0.00000 0.00000 -0.00015 -0.00015 2.02210 A30 1.74066 0.00004 0.00000 0.00022 0.00022 1.74088 A31 1.70317 0.00000 0.00000 0.00024 0.00024 1.70341 A32 2.08871 0.00000 0.00000 0.00017 0.00017 2.08888 A33 2.10300 -0.00002 0.00000 -0.00020 -0.00020 2.10279 A34 1.61879 -0.00003 0.00000 -0.00023 -0.00023 1.61856 A35 2.02172 0.00001 0.00000 0.00015 0.00015 2.02187 A36 1.74262 0.00003 0.00000 -0.00024 -0.00024 1.74238 A37 1.70297 0.00000 0.00000 0.00016 0.00016 1.70313 A38 1.73821 0.00003 0.00000 0.00010 0.00010 1.73831 A39 2.10207 -0.00002 0.00000 -0.00006 -0.00006 2.10201 A40 1.86732 0.00000 0.00000 0.00003 0.00003 1.86735 A41 1.56313 0.00001 0.00000 0.00007 0.00007 1.56320 A42 1.87467 0.00000 0.00000 0.00011 0.00011 1.87479 A43 2.19905 0.00000 0.00000 -0.00012 -0.00012 2.19893 A44 1.73747 0.00002 0.00000 0.00003 0.00003 1.73750 A45 1.86718 -0.00001 0.00000 -0.00005 -0.00005 1.86712 A46 2.10143 0.00000 0.00000 0.00010 0.00010 2.10153 A47 1.87561 0.00002 0.00000 -0.00005 -0.00005 1.87555 A48 1.56548 -0.00003 0.00000 -0.00005 -0.00005 1.56543 A49 2.19840 0.00001 0.00000 0.00000 0.00000 2.19840 D1 -0.00139 0.00001 0.00000 0.00022 0.00022 -0.00116 D2 2.97225 0.00000 0.00000 -0.00019 -0.00019 2.97206 D3 -2.97404 0.00001 0.00000 0.00029 0.00029 -2.97375 D4 -0.00041 0.00000 0.00000 -0.00012 -0.00012 -0.00053 D5 2.71117 -0.00002 0.00000 0.00045 0.00045 2.71162 D6 -0.02169 -0.00002 0.00000 0.00008 0.00008 -0.02162 D7 -1.77490 0.00000 0.00000 0.00006 0.00006 -1.77484 D8 -0.60003 -0.00002 0.00000 0.00039 0.00039 -0.59964 D9 2.95029 -0.00002 0.00000 0.00003 0.00003 2.95031 D10 1.19708 0.00001 0.00000 0.00001 0.00001 1.19708 D11 0.59921 0.00002 0.00000 0.00028 0.00028 0.59949 D12 -2.94885 0.00001 0.00000 -0.00034 -0.00034 -2.94919 D13 -1.19563 -0.00001 0.00000 0.00000 0.00000 -1.19564 D14 -2.71099 0.00001 0.00000 -0.00012 -0.00012 -2.71112 D15 0.02413 0.00000 0.00000 -0.00075 -0.00075 0.02338 D16 1.77735 -0.00002 0.00000 -0.00041 -0.00041 1.77694 D17 2.02542 0.00000 0.00000 0.00136 0.00136 2.02678 D18 -0.00412 0.00002 0.00000 0.00138 0.00138 -0.00274 D19 -2.09212 0.00001 0.00000 0.00127 0.00127 -2.09085 D20 -0.00369 0.00001 0.00000 0.00110 0.00110 -0.00259 D21 -2.03323 0.00003 0.00000 0.00112 0.00112 -2.03211 D22 2.16196 0.00002 0.00000 0.00101 0.00101 2.16297 D23 -2.16866 0.00000 0.00000 0.00104 0.00104 -2.16761 D24 2.08499 0.00001 0.00000 0.00107 0.00107 2.08605 D25 -0.00301 0.00000 0.00000 0.00096 0.00096 -0.00205 D26 1.53572 -0.00002 0.00000 -0.00102 -0.00102 1.53471 D27 -1.21743 -0.00001 0.00000 -0.00045 -0.00045 -1.21788 D28 -3.02234 -0.00003 0.00000 -0.00080 -0.00080 -3.02314 D29 -2.73433 -0.00002 0.00000 -0.00094 -0.00094 -2.73527 D30 0.79570 -0.00001 0.00000 -0.00038 -0.00038 0.79533 D31 -1.00921 -0.00003 0.00000 -0.00073 -0.00073 -1.00993 D32 -0.57153 -0.00001 0.00000 -0.00073 -0.00073 -0.57226 D33 2.95851 0.00000 0.00000 -0.00017 -0.00017 2.95834 D34 1.15359 -0.00002 0.00000 -0.00052 -0.00052 1.15308 D35 0.57606 0.00002 0.00000 -0.00084 -0.00084 0.57522 D36 -2.95588 0.00001 0.00000 -0.00056 -0.00056 -2.95645 D37 -1.15029 0.00003 0.00000 -0.00047 -0.00047 -1.15076 D38 2.73967 0.00000 0.00000 -0.00096 -0.00096 2.73871 D39 -0.79227 -0.00001 0.00000 -0.00069 -0.00069 -0.79296 D40 1.01332 0.00001 0.00000 -0.00059 -0.00059 1.01273 D41 -1.53030 0.00000 0.00000 -0.00094 -0.00094 -1.53123 D42 1.22095 0.00000 0.00000 -0.00067 -0.00067 1.22029 D43 3.02654 0.00001 0.00000 -0.00057 -0.00057 3.02598 D44 3.12227 0.00000 0.00000 0.00007 0.00007 3.12233 D45 -0.01691 0.00000 0.00000 0.00033 0.00033 -0.01658 D46 -3.12300 0.00001 0.00000 -0.00006 -0.00006 -3.12307 D47 0.01677 -0.00001 0.00000 -0.00025 -0.00025 0.01652 D48 -1.93813 -0.00001 0.00000 -0.00045 -0.00045 -1.93858 D49 2.68385 -0.00003 0.00000 -0.00059 -0.00059 2.68326 D50 0.01054 0.00000 0.00000 -0.00028 -0.00028 0.01026 D51 1.20653 0.00000 0.00000 -0.00012 -0.00012 1.20641 D52 -0.45468 -0.00002 0.00000 -0.00026 -0.00026 -0.45494 D53 -3.12799 0.00001 0.00000 0.00005 0.00005 -3.12794 D54 1.93917 0.00003 0.00000 0.00001 0.00001 1.93918 D55 -0.01018 0.00001 0.00000 0.00007 0.00007 -0.01010 D56 -2.68061 0.00001 0.00000 -0.00001 -0.00001 -2.68063 D57 -1.20472 0.00001 0.00000 -0.00022 -0.00022 -1.20495 D58 3.12911 -0.00002 0.00000 -0.00016 -0.00016 3.12895 D59 0.45867 -0.00001 0.00000 -0.00025 -0.00025 0.45843 D60 2.97867 0.00003 0.00000 -0.00014 -0.00014 2.97853 D61 -1.19559 0.00001 0.00000 -0.00018 -0.00018 -1.19576 D62 1.03578 0.00001 0.00000 -0.00025 -0.00025 1.03553 D63 0.87060 0.00003 0.00000 -0.00010 -0.00010 0.87049 D64 2.97953 0.00001 0.00000 -0.00014 -0.00014 2.97939 D65 -1.07230 0.00002 0.00000 -0.00021 -0.00021 -1.07251 D66 -1.18880 0.00002 0.00000 -0.00007 -0.00007 -1.18886 D67 0.92013 0.00000 0.00000 -0.00010 -0.00010 0.92003 D68 -3.13169 0.00001 0.00000 -0.00017 -0.00017 -3.13186 D69 -2.97915 -0.00001 0.00000 -0.00023 -0.00023 -2.97938 D70 -1.03643 -0.00001 0.00000 -0.00030 -0.00030 -1.03673 D71 1.19538 -0.00001 0.00000 -0.00033 -0.00033 1.19505 D72 -0.87156 -0.00001 0.00000 -0.00015 -0.00015 -0.87170 D73 1.07116 -0.00001 0.00000 -0.00021 -0.00021 1.07095 D74 -2.98021 -0.00001 0.00000 -0.00024 -0.00024 -2.98046 D75 1.18771 0.00001 0.00000 0.00000 0.00000 1.18771 D76 3.13043 0.00001 0.00000 -0.00007 -0.00007 3.13036 D77 -0.92095 0.00001 0.00000 -0.00010 -0.00010 -0.92105 D78 -0.00022 -0.00001 0.00000 0.00012 0.00012 -0.00010 D79 -1.85265 -0.00004 0.00000 0.00014 0.00014 -1.85251 D80 2.63654 -0.00001 0.00000 0.00025 0.00025 2.63679 D81 1.85272 0.00002 0.00000 0.00029 0.00029 1.85302 D82 0.00029 -0.00001 0.00000 0.00031 0.00031 0.00060 D83 -1.79371 0.00001 0.00000 0.00042 0.00042 -1.79329 D84 -2.64003 0.00003 0.00000 0.00042 0.00042 -2.63961 D85 1.79072 0.00001 0.00000 0.00044 0.00044 1.79116 D86 -0.00328 0.00003 0.00000 0.00055 0.00055 -0.00273 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002092 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.681572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090887 2.261206 -0.702393 2 1 0 -5.251828 3.237199 -1.182407 3 6 0 -4.361481 2.169486 0.485176 4 1 0 -3.940459 3.072264 0.950584 5 6 0 -4.399437 -0.323036 0.390206 6 1 0 -3.335617 -0.604815 0.151322 7 1 0 -4.809246 -1.152050 1.029343 8 6 0 -5.192751 -0.222793 -0.904909 9 1 0 -6.001928 -1.002749 -0.921973 10 1 0 -4.513458 -0.453089 -1.773125 11 8 0 -7.535381 -0.949492 1.369386 12 6 0 -6.685631 -0.241278 2.243205 13 6 0 -7.874210 -0.091283 0.303736 14 8 0 -6.315561 -0.844052 3.237912 15 8 0 -8.628535 -0.552075 -0.537924 16 6 0 -4.358549 0.950460 1.162147 17 1 0 -3.952764 0.880051 2.184572 18 6 0 -5.773823 1.128165 -1.143216 19 1 0 -6.501545 1.199567 -1.968029 20 6 0 -6.455454 1.123524 1.696840 21 1 0 -6.208264 1.952456 2.364258 22 6 0 -7.190721 1.216542 0.497079 23 1 0 -7.614869 2.130137 0.073721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099490 0.000000 3 C 1.396698 2.171074 0.000000 4 H 2.171090 2.509291 1.099487 0.000000 5 C 2.889668 3.984338 2.494619 3.471707 0.000000 6 H 3.467547 4.495750 2.976676 3.811242 1.126134 7 H 3.837779 4.934898 3.395469 4.313447 1.124146 8 C 2.494321 3.471605 2.889004 3.983528 1.522077 9 H 3.395823 4.313657 3.838517 4.935773 2.179862 10 H 2.974439 3.809509 3.464234 4.491662 2.170233 11 O 4.536121 5.408756 4.536903 5.410488 3.344456 12 C 4.181170 5.088262 3.782079 4.492928 2.943972 13 C 3.780660 4.490468 4.181299 5.089286 3.483566 14 O 5.164151 6.109611 4.525195 5.119620 3.471659 15 O 4.522892 5.116259 5.163466 6.109791 4.335799 16 C 2.393927 3.394710 1.394390 2.172927 1.489750 17 H 3.396687 4.310482 2.172012 2.515686 2.206056 18 C 1.394456 2.173025 2.393892 3.394811 2.519186 19 H 2.172296 2.516136 3.396886 4.310970 3.506914 20 C 2.985411 3.769138 2.635695 3.267979 2.833202 21 H 3.278446 3.891551 2.643608 2.897480 3.513773 22 C 2.634266 3.265430 2.985438 3.770089 3.189512 23 H 2.643864 2.896102 3.279539 3.893299 4.056750 6 7 8 9 10 6 H 0.000000 7 H 1.800547 0.000000 8 C 2.170371 2.179892 0.000000 9 H 2.901642 2.291815 1.124006 0.000000 10 H 2.261376 2.903423 1.126176 1.800592 0.000000 11 O 4.386399 2.754718 3.344910 2.757651 4.387916 12 C 3.966198 2.413252 3.484201 3.326505 4.571007 13 C 4.570096 3.323513 2.944205 2.416314 3.967230 14 O 4.297015 2.691026 4.337007 4.174708 5.339561 15 O 5.337867 4.171723 3.470983 2.692521 4.297602 16 C 2.118263 2.154370 2.518956 3.295341 3.257264 17 H 2.592258 2.489487 3.506954 4.170686 4.213668 18 C 3.259432 3.293904 1.489806 2.154478 2.117940 19 H 4.215512 4.168720 2.205963 2.488785 2.592634 20 C 3.887051 2.886831 3.189998 3.403660 4.277583 21 H 4.437209 3.657486 4.055913 4.424378 5.077101 22 C 4.277700 3.400729 2.833574 2.890016 3.887059 23 H 5.079171 4.422385 3.515772 3.661688 4.438766 11 12 13 14 15 11 O 0.000000 12 C 1.409682 0.000000 13 C 1.409587 2.279640 0.000000 14 O 2.233936 1.220545 3.406675 0.000000 15 O 2.234000 3.406780 1.220544 4.437571 0.000000 16 C 3.707428 2.829176 3.765896 3.370306 4.835353 17 H 4.104497 2.954552 4.456318 3.108836 5.596946 18 C 3.705794 3.764919 2.827074 4.835018 3.367338 19 H 4.101903 4.454708 2.951512 5.595783 3.104439 20 C 2.360268 1.488013 2.330099 2.503164 3.538938 21 H 3.342500 2.248333 3.346340 2.931763 4.533547 22 C 2.360384 2.330088 1.488269 3.538943 2.503308 23 H 3.342032 3.345707 2.248304 4.532781 2.931875 16 17 18 19 20 16 C 0.000000 17 H 1.102257 0.000000 18 C 2.710955 3.801577 0.000000 19 H 3.801643 4.882875 1.102268 0.000000 20 C 2.170912 2.561371 2.920712 3.665948 0.000000 21 H 2.422914 2.503921 3.629128 4.406991 1.092556 22 C 2.921354 3.666772 2.169327 2.559690 1.410211 23 H 3.630417 4.407881 2.423703 2.504834 2.234284 21 22 23 21 H 0.000000 22 C 2.234535 0.000000 23 H 2.693820 1.092607 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 -2.306346 0.698354 -0.663262 2 1 0 -2.914166 1.254692 -1.391219 3 6 0 -2.307120 -0.698344 -0.662722 4 1 0 -2.916391 -1.254597 -1.389526 5 6 0 -0.964458 -0.761385 1.438803 6 1 0 -1.689608 -1.131637 2.216781 7 1 0 0.047327 -1.145692 1.742620 8 6 0 -0.965307 0.760691 1.438967 9 1 0 0.045093 1.146120 1.745442 10 1 0 -1.693084 1.129736 2.215124 11 8 0 2.076659 0.000477 0.274090 12 6 0 1.425115 -1.139605 -0.238655 13 6 0 1.424328 1.140036 -0.238557 14 8 0 1.886851 -2.218346 0.097268 15 8 0 1.884608 2.219224 0.097928 16 6 0 -1.370983 -1.355746 0.134645 17 1 0 -1.213245 -2.441749 0.031263 18 6 0 -1.369794 1.355209 0.134183 19 1 0 -1.211170 2.441126 0.031145 20 6 0 0.292054 -0.705333 -1.099911 21 1 0 -0.067102 -1.347588 -1.907497 22 6 0 0.291448 0.704878 -1.100047 23 1 0 -0.066211 1.346232 -1.909080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201161 0.8811049 0.6755473 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5812590532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000009 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504193854649E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9989 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 -0.000011824 0.000016275 0.000020560 2 1 0.000027914 -0.000009524 -0.000026659 3 6 -0.000004495 0.000000757 -0.000005175 4 1 -0.000004136 0.000001451 0.000005948 5 6 -0.000051905 -0.000014401 0.000035562 6 1 -0.000000696 0.000006329 -0.000009613 7 1 0.000068199 0.000018266 -0.000056845 8 6 0.000039538 0.000010370 -0.000027611 9 1 0.000007147 -0.000006794 -0.000003652 10 1 -0.000007054 -0.000022171 0.000003811 11 8 -0.000019815 -0.000003097 0.000003155 12 6 -0.000061571 -0.000028141 0.000075562 13 6 -0.000003254 0.000015158 -0.000015813 14 8 0.000013579 -0.000007949 -0.000009500 15 8 0.000000652 0.000002031 0.000021151 16 6 -0.000002162 -0.000008303 0.000010719 17 1 -0.000030962 -0.000016399 0.000008607 18 6 -0.000021764 0.000002325 0.000014375 19 1 -0.000016619 0.000010371 0.000021209 20 6 0.000144478 0.000079343 -0.000096701 21 1 -0.000063846 -0.000003926 0.000028954 22 6 -0.000014497 -0.000030669 0.000022041 23 1 0.000013094 -0.000011303 -0.000020085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144478 RMS 0.000033386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070652 RMS 0.000015133 Search for a saddle point. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 48 49 50 51 52 53 54 55 56 58 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08788 0.00030 0.00454 0.00827 0.01002 Eigenvalues --- 0.01232 0.01473 0.01635 0.02068 0.02745 Eigenvalues --- 0.03002 0.03066 0.03281 0.03456 0.03753 Eigenvalues --- 0.03928 0.04068 0.04259 0.04697 0.04891 Eigenvalues --- 0.05102 0.05829 0.06286 0.06580 0.06804 Eigenvalues --- 0.07423 0.08261 0.08723 0.09293 0.10235 Eigenvalues --- 0.10860 0.11102 0.11274 0.14461 0.15059 Eigenvalues --- 0.16063 0.17704 0.18054 0.22050 0.30021 Eigenvalues --- 0.32547 0.33263 0.33611 0.35645 0.36468 Eigenvalues --- 0.37950 0.39446 0.40103 0.40509 0.41003 Eigenvalues --- 0.41713 0.43070 0.43113 0.45602 0.47435 Eigenvalues --- 0.47727 0.48951 0.55776 0.61364 0.67995 Eigenvalues --- 0.90527 1.01541 1.05718 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D59 R3 1 -0.62945 -0.47559 -0.21079 0.16222 0.14797 D56 D80 D8 R24 D32 1 0.13962 -0.13954 -0.10902 0.10700 -0.10088 RFO step: Lambda0=2.736095531D-09 Lambda=-1.70447519D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00685460 RMS(Int)= 0.00002179 Iteration 2 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00006 0.00006 2.07780 R2 2.63938 -0.00001 0.00000 -0.00060 -0.00060 2.63878 R3 2.63514 0.00000 0.00000 -0.00048 -0.00047 2.63467 R4 2.07773 0.00000 0.00000 -0.00004 -0.00004 2.07769 R5 2.63502 0.00000 0.00000 0.00029 0.00029 2.63531 R6 2.12809 0.00000 0.00000 0.00016 0.00016 2.12825 R7 2.12433 -0.00007 0.00000 -0.00056 -0.00056 2.12376 R8 2.87631 -0.00001 0.00000 -0.00036 -0.00037 2.87594 R9 2.81522 0.00001 0.00000 -0.00069 -0.00069 2.81453 R10 2.12406 0.00000 0.00000 0.00012 0.00012 2.12418 R11 2.12817 0.00000 0.00000 -0.00004 -0.00004 2.12812 R12 2.81533 0.00002 0.00000 -0.00050 -0.00050 2.81482 R13 2.66391 0.00000 0.00000 0.00020 0.00020 2.66411 R14 2.66373 0.00000 0.00000 -0.00017 -0.00017 2.66356 R15 2.30650 0.00000 0.00000 -0.00027 -0.00027 2.30623 R16 2.81194 0.00006 0.00000 0.00016 0.00016 2.81210 R17 2.30649 -0.00002 0.00000 -0.00016 -0.00016 2.30634 R18 2.81242 0.00000 0.00000 -0.00111 -0.00111 2.81131 R19 2.08296 0.00000 0.00000 0.00002 0.00002 2.08298 R20 4.10243 0.00000 0.00000 -0.00383 -0.00383 4.09860 R21 2.08298 0.00000 0.00000 0.00003 0.00003 2.08302 R22 4.09943 0.00000 0.00000 0.00451 0.00451 4.10394 R23 2.06463 0.00000 0.00000 0.00020 0.00020 2.06483 R24 2.66491 0.00001 0.00000 0.00033 0.00033 2.66524 R25 2.06473 -0.00001 0.00000 -0.00023 -0.00023 2.06450 A1 2.10127 0.00001 0.00000 -0.00023 -0.00023 2.10105 A2 2.10780 0.00000 0.00000 -0.00030 -0.00029 2.10751 A3 2.06145 0.00000 0.00000 0.00062 0.00061 2.06206 A4 2.10130 0.00000 0.00000 0.00007 0.00007 2.10137 A5 2.06157 0.00001 0.00000 -0.00057 -0.00058 2.06100 A6 2.10774 0.00000 0.00000 0.00052 0.00052 2.10826 A7 1.85507 -0.00001 0.00000 -0.00054 -0.00054 1.85453 A8 1.90535 0.00000 0.00000 0.00012 0.00013 1.90548 A9 1.87327 0.00000 0.00000 -0.00058 -0.00058 1.87270 A10 1.92020 -0.00001 0.00000 0.00007 0.00007 1.92027 A11 1.92390 0.00002 0.00000 0.00062 0.00063 1.92453 A12 1.98112 0.00000 0.00000 0.00023 0.00020 1.98133 A13 1.92030 -0.00001 0.00000 0.00019 0.00020 1.92050 A14 1.90512 0.00001 0.00000 -0.00005 -0.00004 1.90508 A15 1.98135 -0.00001 0.00000 -0.00011 -0.00014 1.98121 A16 1.85525 -0.00001 0.00000 -0.00078 -0.00079 1.85446 A17 1.92412 0.00001 0.00000 -0.00039 -0.00039 1.92374 A18 1.87274 0.00000 0.00000 0.00112 0.00113 1.87387 A19 1.88351 0.00000 0.00000 0.00022 0.00022 1.88373 A20 2.02621 0.00000 0.00000 -0.00093 -0.00093 2.02528 A21 1.90333 -0.00001 0.00000 -0.00016 -0.00016 1.90317 A22 2.35364 0.00001 0.00000 0.00109 0.00109 2.35474 A23 2.02642 -0.00002 0.00000 -0.00093 -0.00093 2.02550 A24 1.90330 0.00002 0.00000 -0.00017 -0.00017 1.90313 A25 2.35346 0.00000 0.00000 0.00110 0.00110 2.35456 A26 2.08944 -0.00001 0.00000 -0.00155 -0.00156 2.08788 A27 2.10244 0.00001 0.00000 0.00034 0.00034 2.10278 A28 1.61867 -0.00002 0.00000 0.00132 0.00132 1.61999 A29 2.02210 0.00000 0.00000 0.00007 0.00007 2.02217 A30 1.74088 0.00004 0.00000 0.00209 0.00209 1.74296 A31 1.70341 -0.00001 0.00000 -0.00052 -0.00052 1.70289 A32 2.08888 -0.00001 0.00000 0.00146 0.00145 2.09033 A33 2.10279 0.00000 0.00000 0.00052 0.00052 2.10331 A34 1.61856 -0.00002 0.00000 -0.00176 -0.00176 1.61680 A35 2.02187 0.00000 0.00000 -0.00096 -0.00095 2.02092 A36 1.74238 0.00004 0.00000 -0.00146 -0.00146 1.74092 A37 1.70313 -0.00001 0.00000 0.00072 0.00072 1.70385 A38 1.73831 0.00003 0.00000 0.00119 0.00120 1.73951 A39 2.10201 -0.00002 0.00000 -0.00070 -0.00070 2.10132 A40 1.86735 -0.00001 0.00000 -0.00048 -0.00048 1.86688 A41 1.56320 0.00001 0.00000 -0.00021 -0.00020 1.56300 A42 1.87479 -0.00001 0.00000 0.00164 0.00163 1.87642 A43 2.19893 0.00001 0.00000 -0.00012 -0.00012 2.19881 A44 1.73750 0.00003 0.00000 -0.00178 -0.00178 1.73572 A45 1.86712 0.00000 0.00000 0.00059 0.00059 1.86771 A46 2.10153 -0.00001 0.00000 0.00046 0.00046 2.10198 A47 1.87555 0.00000 0.00000 -0.00193 -0.00194 1.87361 A48 1.56543 -0.00002 0.00000 0.00037 0.00038 1.56581 A49 2.19840 0.00001 0.00000 0.00056 0.00056 2.19896 D1 -0.00116 0.00001 0.00000 0.00275 0.00275 0.00159 D2 2.97206 0.00001 0.00000 0.00288 0.00288 2.97494 D3 -2.97375 0.00000 0.00000 0.00217 0.00217 -2.97158 D4 -0.00053 0.00000 0.00000 0.00230 0.00230 0.00177 D5 2.71162 -0.00003 0.00000 0.00114 0.00115 2.71277 D6 -0.02162 -0.00002 0.00000 -0.00149 -0.00149 -0.02311 D7 -1.77484 0.00000 0.00000 -0.00134 -0.00135 -1.77619 D8 -0.59964 -0.00002 0.00000 0.00173 0.00174 -0.59790 D9 2.95031 -0.00001 0.00000 -0.00090 -0.00090 2.94941 D10 1.19708 0.00001 0.00000 -0.00075 -0.00076 1.19633 D11 0.59949 0.00001 0.00000 0.00162 0.00161 0.60111 D12 -2.94919 0.00001 0.00000 -0.00157 -0.00158 -2.95077 D13 -1.19564 -0.00002 0.00000 -0.00133 -0.00132 -1.19696 D14 -2.71112 0.00001 0.00000 0.00170 0.00170 -2.70942 D15 0.02338 0.00001 0.00000 -0.00149 -0.00149 0.02189 D16 1.77694 -0.00002 0.00000 -0.00124 -0.00124 1.77570 D17 2.02678 0.00000 0.00000 0.01448 0.01449 2.04126 D18 -0.00274 0.00001 0.00000 0.01535 0.01535 0.01261 D19 -2.09085 0.00000 0.00000 0.01403 0.01403 -2.07682 D20 -0.00259 0.00001 0.00000 0.01502 0.01502 0.01243 D21 -2.03211 0.00003 0.00000 0.01589 0.01588 -2.01623 D22 2.16297 0.00002 0.00000 0.01457 0.01456 2.17753 D23 -2.16761 0.00000 0.00000 0.01398 0.01398 -2.15363 D24 2.08605 0.00001 0.00000 0.01484 0.01484 2.10090 D25 -0.00205 0.00000 0.00000 0.01353 0.01353 0.01147 D26 1.53471 -0.00001 0.00000 -0.01027 -0.01027 1.52444 D27 -1.21788 -0.00001 0.00000 -0.00730 -0.00730 -1.22519 D28 -3.02314 -0.00002 0.00000 -0.00785 -0.00786 -3.03100 D29 -2.73527 -0.00002 0.00000 -0.01090 -0.01090 -2.74617 D30 0.79533 -0.00001 0.00000 -0.00794 -0.00794 0.78739 D31 -1.00993 -0.00002 0.00000 -0.00849 -0.00849 -1.01843 D32 -0.57226 -0.00001 0.00000 -0.01016 -0.01016 -0.58242 D33 2.95834 -0.00001 0.00000 -0.00720 -0.00720 2.95113 D34 1.15308 -0.00002 0.00000 -0.00775 -0.00776 1.14532 D35 0.57522 0.00002 0.00000 -0.01026 -0.01026 0.56496 D36 -2.95645 0.00001 0.00000 -0.00744 -0.00744 -2.96389 D37 -1.15076 0.00002 0.00000 -0.00769 -0.00768 -1.15844 D38 2.73871 0.00001 0.00000 -0.01040 -0.01040 2.72830 D39 -0.79296 0.00000 0.00000 -0.00758 -0.00758 -0.80054 D40 1.01273 0.00001 0.00000 -0.00783 -0.00782 1.00491 D41 -1.53123 0.00001 0.00000 -0.01091 -0.01091 -1.54214 D42 1.22029 0.00000 0.00000 -0.00809 -0.00809 1.21220 D43 3.02598 0.00001 0.00000 -0.00834 -0.00833 3.01765 D44 3.12233 0.00000 0.00000 0.00333 0.00333 3.12566 D45 -0.01658 0.00000 0.00000 0.00116 0.00116 -0.01542 D46 -3.12307 0.00001 0.00000 -0.00001 -0.00001 -3.12308 D47 0.01652 0.00000 0.00000 0.00092 0.00092 0.01744 D48 -1.93858 0.00000 0.00000 -0.00501 -0.00500 -1.94358 D49 2.68326 -0.00002 0.00000 -0.00533 -0.00533 2.67793 D50 0.01026 0.00001 0.00000 -0.00289 -0.00289 0.00737 D51 1.20641 0.00000 0.00000 -0.00775 -0.00774 1.19867 D52 -0.45494 -0.00003 0.00000 -0.00807 -0.00807 -0.46301 D53 -3.12794 0.00000 0.00000 -0.00563 -0.00563 -3.13357 D54 1.93918 0.00002 0.00000 -0.00537 -0.00538 1.93381 D55 -0.01010 0.00001 0.00000 -0.00274 -0.00274 -0.01284 D56 -2.68063 0.00001 0.00000 -0.00591 -0.00591 -2.68653 D57 -1.20495 0.00000 0.00000 -0.00419 -0.00420 -1.20915 D58 3.12895 -0.00001 0.00000 -0.00156 -0.00156 3.12739 D59 0.45843 -0.00001 0.00000 -0.00473 -0.00473 0.45370 D60 2.97853 0.00001 0.00000 -0.00587 -0.00587 2.97265 D61 -1.19576 0.00000 0.00000 -0.00651 -0.00651 -1.20228 D62 1.03553 0.00001 0.00000 -0.00633 -0.00634 1.02919 D63 0.87049 0.00002 0.00000 -0.00491 -0.00491 0.86558 D64 2.97939 0.00001 0.00000 -0.00555 -0.00555 2.97384 D65 -1.07251 0.00002 0.00000 -0.00537 -0.00537 -1.07788 D66 -1.18886 0.00001 0.00000 -0.00535 -0.00535 -1.19421 D67 0.92003 0.00000 0.00000 -0.00599 -0.00599 0.91404 D68 -3.13186 0.00001 0.00000 -0.00581 -0.00581 -3.13768 D69 -2.97938 -0.00001 0.00000 -0.00586 -0.00586 -2.98524 D70 -1.03673 0.00000 0.00000 -0.00652 -0.00652 -1.04325 D71 1.19505 0.00000 0.00000 -0.00623 -0.00623 1.18882 D72 -0.87170 -0.00001 0.00000 -0.00500 -0.00501 -0.87671 D73 1.07095 -0.00001 0.00000 -0.00566 -0.00567 1.06528 D74 -2.98046 0.00000 0.00000 -0.00537 -0.00538 -2.98583 D75 1.18771 0.00000 0.00000 -0.00616 -0.00617 1.18154 D76 3.13036 0.00001 0.00000 -0.00682 -0.00682 3.12354 D77 -0.92105 0.00001 0.00000 -0.00654 -0.00654 -0.92758 D78 -0.00010 -0.00001 0.00000 0.00333 0.00333 0.00323 D79 -1.85251 -0.00004 0.00000 0.00588 0.00588 -1.84663 D80 2.63679 -0.00002 0.00000 0.00669 0.00669 2.64348 D81 1.85302 0.00002 0.00000 0.00515 0.00515 1.85816 D82 0.00060 -0.00001 0.00000 0.00770 0.00770 0.00830 D83 -1.79329 0.00001 0.00000 0.00850 0.00851 -1.78478 D84 -2.63961 0.00003 0.00000 0.00615 0.00615 -2.63346 D85 1.79116 0.00000 0.00000 0.00870 0.00870 1.79986 D86 -0.00273 0.00003 0.00000 0.00951 0.00951 0.00679 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.031102 0.001800 NO RMS Displacement 0.006855 0.001200 NO Predicted change in Energy=-8.581529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090435 2.259159 -0.703792 2 1 0 -5.250308 3.233711 -1.187158 3 6 0 -4.363372 2.171344 0.485137 4 1 0 -3.945318 3.075889 0.949739 5 6 0 -4.393860 -0.320019 0.391657 6 1 0 -3.328742 -0.592496 0.147429 7 1 0 -4.792787 -1.153013 1.031979 8 6 0 -5.194366 -0.225923 -0.899259 9 1 0 -6.006592 -1.002951 -0.906266 10 1 0 -4.521281 -0.465692 -1.769714 11 8 0 -7.539821 -0.948144 1.362382 12 6 0 -6.685803 -0.246076 2.237171 13 6 0 -7.879433 -0.084487 0.301515 14 8 0 -6.312362 -0.856397 3.225822 15 8 0 -8.637215 -0.540658 -0.539436 16 6 0 -4.359369 0.953100 1.163826 17 1 0 -3.954388 0.884232 2.186685 18 6 0 -5.772220 1.125138 -1.143083 19 1 0 -6.499005 1.193980 -1.968962 20 6 0 -6.454969 1.121175 1.697010 21 1 0 -6.208948 1.946868 2.369033 22 6 0 -7.191296 1.219739 0.498141 23 1 0 -7.610508 2.135866 0.075655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099524 0.000000 3 C 1.396383 2.170679 0.000000 4 H 2.170831 2.508831 1.099466 0.000000 5 C 2.887453 3.981853 2.493303 3.470568 0.000000 6 H 3.458335 4.484797 2.970407 3.805381 1.126219 7 H 3.839846 4.937331 3.396290 4.313767 1.123848 8 C 2.494923 3.472043 2.890327 3.985082 1.521883 9 H 3.394363 4.312791 3.835664 4.932600 2.179886 10 H 2.980762 3.815290 3.473219 4.502217 2.170019 11 O 4.533802 5.406472 4.537686 5.411430 3.351704 12 C 4.179792 5.088771 3.782489 4.494796 2.943534 13 C 3.779131 4.487637 4.181528 5.087773 3.494685 14 O 5.161556 6.109937 4.525166 5.123117 3.464223 15 O 4.521685 5.112391 5.164343 6.108269 4.349905 16 C 2.393376 3.394419 1.394544 2.173363 1.489384 17 H 3.396452 4.310716 2.172369 2.516640 2.205783 18 C 1.394206 2.172652 2.393846 3.394540 2.518687 19 H 2.172402 2.516142 3.396877 4.310652 3.506616 20 C 2.986772 3.772590 2.635577 3.267670 2.833576 21 H 3.284943 3.901467 2.646810 2.900535 3.513308 22 C 2.634133 3.265540 2.983769 3.766379 3.194971 23 H 2.640740 2.893183 3.273045 3.883463 4.059317 6 7 8 9 10 6 H 0.000000 7 H 1.800010 0.000000 8 C 2.170365 2.179551 0.000000 9 H 2.906824 2.291863 1.124070 0.000000 10 H 2.261342 2.897518 1.126155 1.800094 0.000000 11 O 4.397248 2.774407 3.337332 2.738714 4.376570 12 C 3.969495 2.420441 3.473037 3.303844 4.559443 13 C 4.581551 3.347045 2.944733 2.410362 3.963899 14 O 4.295130 2.685151 4.320151 4.145977 5.321278 15 O 5.352976 4.198089 3.475880 2.696007 4.296523 16 C 2.117575 2.154285 2.518657 3.290099 3.262644 17 H 2.594364 2.487293 3.506143 4.164053 4.218620 18 C 3.253656 3.298508 1.489541 2.154014 2.118551 19 H 4.209653 4.174351 2.205102 2.489638 2.589518 20 C 3.887309 2.894313 3.185028 3.389690 4.274982 21 H 4.436156 3.660940 4.053656 4.412477 5.079162 22 C 4.280949 3.415813 2.833795 2.883788 3.887522 23 H 5.077661 4.435181 3.516568 3.659083 4.440362 11 12 13 14 15 11 O 0.000000 12 C 1.409788 0.000000 13 C 1.409495 2.279830 0.000000 14 O 2.233268 1.220402 3.406336 0.000000 15 O 2.233210 3.406513 1.220460 4.436418 0.000000 16 C 3.710718 2.828849 3.769750 3.367534 4.840700 17 H 4.110038 2.956480 4.460747 3.109604 5.602759 18 C 3.701387 3.760449 2.826730 4.827584 3.368599 19 H 4.095100 4.449743 2.948750 5.587904 3.102330 20 C 2.360289 1.488097 2.330264 2.503677 3.539150 21 H 3.341506 2.248061 3.345378 2.933100 4.532489 22 C 2.359682 2.329884 1.487683 3.538800 2.503246 23 H 3.342421 3.346771 2.247955 4.534575 2.931935 16 17 18 19 20 16 C 0.000000 17 H 1.102267 0.000000 18 C 2.710641 3.801302 0.000000 19 H 3.801372 4.882665 1.102285 0.000000 20 C 2.168887 2.559067 2.921008 3.666960 0.000000 21 H 2.420958 2.499097 3.633308 4.412389 1.092661 22 C 2.921309 3.666240 2.171714 2.562524 1.410383 23 H 3.626700 4.403436 2.426148 2.510587 2.234650 21 22 23 21 H 0.000000 22 C 2.234717 0.000000 23 H 2.694378 1.092484 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 -2.301465 0.717300 -0.655660 2 1 0 -2.907008 1.284964 -1.376789 3 6 0 -2.311303 -0.678977 -0.669741 4 1 0 -2.923383 -1.223677 -1.402875 5 6 0 -0.974461 -0.770815 1.432871 6 1 0 -1.710137 -1.137196 2.202881 7 1 0 0.029402 -1.170896 1.741462 8 6 0 -0.954935 0.750899 1.444428 9 1 0 0.062717 1.120719 1.746339 10 1 0 -1.671384 1.123659 2.229269 11 8 0 2.076418 -0.008542 0.273133 12 6 0 1.417901 -1.144146 -0.240932 13 6 0 1.431131 1.135644 -0.237866 14 8 0 1.871706 -2.225430 0.097105 15 8 0 1.898876 2.210904 0.100594 16 6 0 -1.379989 -1.350130 0.122067 17 1 0 -1.229500 -2.436227 0.009201 18 6 0 -1.360236 1.360323 0.147098 19 1 0 -1.194185 2.446099 0.054634 20 6 0 0.288350 -0.701758 -1.102813 21 1 0 -0.070627 -1.339450 -1.914228 22 6 0 0.295185 0.708602 -1.098367 23 1 0 -0.062956 1.354894 -1.903080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203303 0.8812831 0.6757616 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6105442788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002615 -0.000015 0.002827 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504146083396E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9989 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 -0.000083889 0.000252935 -0.000324520 2 1 -0.000014729 0.000007999 -0.000021643 3 6 0.000120426 -0.000017497 0.000279040 4 1 0.000022095 -0.000015929 0.000022341 5 6 0.000063930 -0.000323973 -0.000031136 6 1 0.000011438 0.000009198 -0.000036802 7 1 -0.000104530 -0.000059717 0.000090948 8 6 0.000093403 -0.000120919 -0.000097247 9 1 0.000040368 -0.000055135 -0.000019049 10 1 0.000012558 0.000051616 -0.000013428 11 8 0.000020343 -0.000046440 0.000216306 12 6 -0.000140729 -0.000180170 -0.000322608 13 6 0.000104397 -0.000211304 0.000072696 14 8 0.000101957 -0.000003516 0.000349027 15 8 -0.000199783 0.000038552 -0.000245781 16 6 0.000111763 0.000233164 0.000173469 17 1 -0.000024760 0.000011371 0.000010307 18 6 -0.000251624 -0.000050610 -0.000075056 19 1 -0.000042819 0.000101034 0.000042534 20 6 0.000001861 0.000122720 -0.000094718 21 1 -0.000037522 0.000005546 -0.000042524 22 6 0.000210617 0.000214496 0.000056214 23 1 -0.000014771 0.000036579 0.000011629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349027 RMS 0.000134725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338268 RMS 0.000076034 Search for a saddle point. Step number 66 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 49 50 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08620 0.00166 0.00412 0.00850 0.01003 Eigenvalues --- 0.01238 0.01477 0.01580 0.01964 0.02671 Eigenvalues --- 0.03000 0.03109 0.03269 0.03356 0.03797 Eigenvalues --- 0.03922 0.04072 0.04283 0.04698 0.04922 Eigenvalues --- 0.05112 0.05818 0.06288 0.06540 0.06828 Eigenvalues --- 0.07404 0.08267 0.08698 0.09284 0.10252 Eigenvalues --- 0.10865 0.11099 0.11272 0.14450 0.15088 Eigenvalues --- 0.15968 0.17643 0.17834 0.21895 0.29995 Eigenvalues --- 0.32545 0.33179 0.33614 0.35586 0.36509 Eigenvalues --- 0.37997 0.39462 0.40102 0.40508 0.41006 Eigenvalues --- 0.41668 0.43077 0.43153 0.45590 0.47190 Eigenvalues --- 0.47668 0.48946 0.55163 0.61348 0.68023 Eigenvalues --- 0.90435 1.01569 1.05774 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D59 R3 1 -0.62380 -0.48555 -0.21151 0.15567 0.14775 D80 D56 R24 D8 D32 1 -0.13595 0.13108 0.10876 -0.10828 -0.10542 RFO step: Lambda0=7.362307992D-09 Lambda=-1.00729290D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00625588 RMS(Int)= 0.00001671 Iteration 2 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07780 0.00002 0.00000 -0.00006 -0.00006 2.07774 R2 2.63878 0.00034 0.00000 0.00059 0.00060 2.63938 R3 2.63467 0.00016 0.00000 0.00040 0.00040 2.63507 R4 2.07769 0.00000 0.00000 0.00004 0.00004 2.07773 R5 2.63531 0.00004 0.00000 -0.00026 -0.00026 2.63504 R6 2.12825 0.00002 0.00000 -0.00012 -0.00012 2.12813 R7 2.12376 0.00013 0.00000 0.00047 0.00047 2.12424 R8 2.87594 0.00015 0.00000 0.00034 0.00034 2.87628 R9 2.81453 0.00033 0.00000 0.00073 0.00073 2.81526 R10 2.12418 0.00001 0.00000 -0.00010 -0.00010 2.12408 R11 2.12812 0.00001 0.00000 0.00004 0.00004 2.12816 R12 2.81482 0.00025 0.00000 0.00046 0.00045 2.81528 R13 2.66411 -0.00002 0.00000 -0.00025 -0.00025 2.66387 R14 2.66356 0.00021 0.00000 0.00024 0.00024 2.66380 R15 2.30623 0.00032 0.00000 0.00027 0.00027 2.30649 R16 2.81210 0.00017 0.00000 -0.00004 -0.00004 2.81205 R17 2.30634 0.00028 0.00000 0.00015 0.00015 2.30648 R18 2.81131 0.00024 0.00000 0.00100 0.00100 2.81232 R19 2.08298 0.00000 0.00000 -0.00002 -0.00002 2.08296 R20 4.09860 0.00003 0.00000 0.00282 0.00282 4.10142 R21 2.08302 0.00000 0.00000 -0.00004 -0.00004 2.08297 R22 4.10394 -0.00003 0.00000 -0.00339 -0.00339 4.10055 R23 2.06483 -0.00003 0.00000 -0.00017 -0.00017 2.06466 R24 2.66524 -0.00007 0.00000 -0.00035 -0.00035 2.66489 R25 2.06450 0.00003 0.00000 0.00019 0.00019 2.06469 A1 2.10105 0.00006 0.00000 0.00022 0.00022 2.10126 A2 2.10751 0.00002 0.00000 0.00026 0.00026 2.10777 A3 2.06206 -0.00008 0.00000 -0.00051 -0.00051 2.06154 A4 2.10137 0.00001 0.00000 -0.00010 -0.00010 2.10127 A5 2.06100 0.00004 0.00000 0.00049 0.00049 2.06149 A6 2.10826 -0.00005 0.00000 -0.00048 -0.00047 2.10779 A7 1.85453 0.00002 0.00000 0.00057 0.00057 1.85509 A8 1.90548 0.00001 0.00000 -0.00025 -0.00025 1.90524 A9 1.87270 0.00000 0.00000 0.00034 0.00035 1.87305 A10 1.92027 0.00000 0.00000 0.00004 0.00005 1.92032 A11 1.92453 0.00002 0.00000 -0.00050 -0.00050 1.92403 A12 1.98133 -0.00005 0.00000 -0.00014 -0.00016 1.98117 A13 1.92050 -0.00006 0.00000 -0.00017 -0.00016 1.92034 A14 1.90508 0.00004 0.00000 0.00000 0.00001 1.90509 A15 1.98121 0.00003 0.00000 0.00013 0.00011 1.98132 A16 1.85446 0.00000 0.00000 0.00066 0.00065 1.85512 A17 1.92374 0.00002 0.00000 0.00037 0.00038 1.92411 A18 1.87387 -0.00003 0.00000 -0.00098 -0.00097 1.87290 A19 1.88373 -0.00006 0.00000 -0.00021 -0.00021 1.88352 A20 2.02528 0.00015 0.00000 0.00096 0.00096 2.02624 A21 1.90317 0.00005 0.00000 0.00014 0.00014 1.90330 A22 2.35474 -0.00020 0.00000 -0.00110 -0.00110 2.35364 A23 2.02550 0.00017 0.00000 0.00085 0.00085 2.02635 A24 1.90313 0.00000 0.00000 0.00017 0.00017 1.90330 A25 2.35456 -0.00017 0.00000 -0.00103 -0.00103 2.35353 A26 2.08788 0.00003 0.00000 0.00124 0.00124 2.08912 A27 2.10278 -0.00003 0.00000 -0.00005 -0.00005 2.10273 A28 1.61999 -0.00002 0.00000 -0.00141 -0.00141 1.61858 A29 2.02217 0.00001 0.00000 -0.00023 -0.00023 2.02194 A30 1.74296 -0.00001 0.00000 -0.00126 -0.00126 1.74170 A31 1.70289 0.00002 0.00000 0.00028 0.00029 1.70318 A32 2.09033 0.00002 0.00000 -0.00120 -0.00121 2.08912 A33 2.10331 -0.00006 0.00000 -0.00050 -0.00049 2.10282 A34 1.61680 -0.00002 0.00000 0.00162 0.00162 1.61843 A35 2.02092 0.00004 0.00000 0.00095 0.00095 2.02187 A36 1.74092 -0.00001 0.00000 0.00097 0.00097 1.74189 A37 1.70385 0.00001 0.00000 -0.00076 -0.00076 1.70309 A38 1.73951 0.00001 0.00000 -0.00151 -0.00151 1.73800 A39 2.10132 -0.00002 0.00000 0.00060 0.00060 2.10191 A40 1.86688 0.00003 0.00000 0.00045 0.00045 1.86733 A41 1.56300 0.00000 0.00000 0.00069 0.00070 1.56370 A42 1.87642 0.00003 0.00000 -0.00128 -0.00130 1.87512 A43 2.19881 -0.00003 0.00000 -0.00005 -0.00005 2.19876 A44 1.73572 0.00001 0.00000 0.00195 0.00195 1.73767 A45 1.86771 -0.00003 0.00000 -0.00054 -0.00054 1.86717 A46 2.10198 0.00002 0.00000 -0.00029 -0.00030 2.10169 A47 1.87361 0.00007 0.00000 0.00162 0.00161 1.87521 A48 1.56581 -0.00004 0.00000 -0.00080 -0.00079 1.56502 A49 2.19896 -0.00001 0.00000 -0.00044 -0.00044 2.19852 D1 0.00159 -0.00001 0.00000 -0.00146 -0.00146 0.00013 D2 2.97494 -0.00003 0.00000 -0.00208 -0.00208 2.97286 D3 -2.97158 0.00002 0.00000 -0.00122 -0.00122 -2.97281 D4 0.00177 0.00000 0.00000 -0.00184 -0.00184 -0.00007 D5 2.71277 0.00000 0.00000 -0.00131 -0.00131 2.71146 D6 -0.02311 -0.00002 0.00000 0.00060 0.00060 -0.02251 D7 -1.77619 -0.00001 0.00000 0.00058 0.00058 -1.77561 D8 -0.59790 -0.00003 0.00000 -0.00155 -0.00155 -0.59944 D9 2.94941 -0.00005 0.00000 0.00036 0.00036 2.94977 D10 1.19633 -0.00004 0.00000 0.00034 0.00034 1.19666 D11 0.60111 0.00001 0.00000 -0.00132 -0.00132 0.59979 D12 -2.95077 0.00004 0.00000 0.00130 0.00130 -2.94947 D13 -1.19696 0.00004 0.00000 0.00077 0.00077 -1.19619 D14 -2.70942 0.00000 0.00000 -0.00190 -0.00190 -2.71132 D15 0.02189 0.00002 0.00000 0.00071 0.00071 0.02261 D16 1.77570 0.00002 0.00000 0.00018 0.00018 1.77589 D17 2.04126 -0.00001 0.00000 -0.01175 -0.01175 2.02951 D18 0.01261 0.00000 0.00000 -0.01245 -0.01245 0.00015 D19 -2.07682 -0.00001 0.00000 -0.01130 -0.01130 -2.08812 D20 0.01243 -0.00004 0.00000 -0.01232 -0.01232 0.00011 D21 -2.01623 -0.00003 0.00000 -0.01302 -0.01302 -2.02925 D22 2.17753 -0.00004 0.00000 -0.01187 -0.01187 2.16566 D23 -2.15363 -0.00004 0.00000 -0.01159 -0.01158 -2.16522 D24 2.10090 -0.00003 0.00000 -0.01229 -0.01229 2.08861 D25 0.01147 -0.00004 0.00000 -0.01113 -0.01113 0.00034 D26 1.52444 -0.00001 0.00000 0.00816 0.00816 1.53260 D27 -1.22519 -0.00002 0.00000 0.00564 0.00564 -1.21955 D28 -3.03100 -0.00004 0.00000 0.00606 0.00606 -3.02494 D29 -2.74617 0.00002 0.00000 0.00876 0.00877 -2.73740 D30 0.78739 0.00001 0.00000 0.00625 0.00625 0.79363 D31 -1.01843 -0.00001 0.00000 0.00667 0.00667 -1.01176 D32 -0.58242 0.00001 0.00000 0.00833 0.00833 -0.57410 D33 2.95113 0.00000 0.00000 0.00581 0.00581 2.95694 D34 1.14532 -0.00002 0.00000 0.00623 0.00623 1.15155 D35 0.56496 0.00006 0.00000 0.00852 0.00852 0.57348 D36 -2.96389 0.00005 0.00000 0.00641 0.00641 -2.95748 D37 -1.15844 0.00007 0.00000 0.00633 0.00634 -1.15210 D38 2.72830 0.00001 0.00000 0.00868 0.00868 2.73698 D39 -0.80054 0.00001 0.00000 0.00657 0.00657 -0.79398 D40 1.00491 0.00003 0.00000 0.00649 0.00649 1.01140 D41 -1.54214 0.00001 0.00000 0.00911 0.00911 -1.53303 D42 1.21220 0.00001 0.00000 0.00700 0.00700 1.21920 D43 3.01765 0.00003 0.00000 0.00692 0.00693 3.02457 D44 3.12566 -0.00004 0.00000 -0.00322 -0.00322 3.12244 D45 -0.01542 0.00001 0.00000 -0.00124 -0.00124 -0.01666 D46 -3.12308 0.00004 0.00000 0.00035 0.00034 -3.12274 D47 0.01744 -0.00002 0.00000 -0.00066 -0.00067 0.01677 D48 -1.94358 -0.00004 0.00000 0.00462 0.00463 -1.93895 D49 2.67793 -0.00004 0.00000 0.00458 0.00458 2.68252 D50 0.00737 0.00000 0.00000 0.00276 0.00276 0.01013 D51 1.19867 0.00003 0.00000 0.00713 0.00714 1.20580 D52 -0.46301 0.00003 0.00000 0.00709 0.00709 -0.45592 D53 -3.13357 0.00007 0.00000 0.00527 0.00527 -3.12830 D54 1.93381 0.00009 0.00000 0.00477 0.00476 1.93857 D55 -0.01284 0.00002 0.00000 0.00240 0.00240 -0.01043 D56 -2.68653 0.00005 0.00000 0.00494 0.00494 -2.68160 D57 -1.20915 0.00003 0.00000 0.00348 0.00348 -1.20567 D58 3.12739 -0.00005 0.00000 0.00112 0.00112 3.12852 D59 0.45370 -0.00002 0.00000 0.00365 0.00366 0.45735 D60 2.97265 0.00006 0.00000 0.00596 0.00596 2.97861 D61 -1.20228 0.00004 0.00000 0.00656 0.00656 -1.19572 D62 1.02919 0.00002 0.00000 0.00648 0.00647 1.03566 D63 0.86558 0.00004 0.00000 0.00521 0.00521 0.87079 D64 2.97384 0.00003 0.00000 0.00581 0.00581 2.97965 D65 -1.07788 0.00000 0.00000 0.00573 0.00573 -1.07215 D66 -1.19421 0.00003 0.00000 0.00568 0.00568 -1.18853 D67 0.91404 0.00001 0.00000 0.00628 0.00628 0.92033 D68 -3.13768 -0.00002 0.00000 0.00620 0.00620 -3.13148 D69 -2.98524 -0.00002 0.00000 0.00590 0.00590 -2.97934 D70 -1.04325 -0.00003 0.00000 0.00657 0.00658 -1.03667 D71 1.18882 -0.00003 0.00000 0.00617 0.00617 1.19500 D72 -0.87671 0.00000 0.00000 0.00519 0.00519 -0.87152 D73 1.06528 -0.00001 0.00000 0.00586 0.00586 1.07114 D74 -2.98583 -0.00002 0.00000 0.00546 0.00546 -2.98038 D75 1.18154 0.00004 0.00000 0.00621 0.00621 1.18775 D76 3.12354 0.00004 0.00000 0.00688 0.00688 3.13042 D77 -0.92758 0.00003 0.00000 0.00648 0.00648 -0.92110 D78 0.00323 -0.00001 0.00000 -0.00305 -0.00305 0.00018 D79 -1.84663 -0.00004 0.00000 -0.00568 -0.00568 -1.85231 D80 2.64348 -0.00004 0.00000 -0.00572 -0.00572 2.63776 D81 1.85816 0.00002 0.00000 -0.00510 -0.00509 1.85307 D82 0.00830 -0.00001 0.00000 -0.00772 -0.00772 0.00058 D83 -1.78478 -0.00001 0.00000 -0.00777 -0.00776 -1.79254 D84 -2.63346 0.00003 0.00000 -0.00525 -0.00525 -2.63870 D85 1.79986 0.00000 0.00000 -0.00787 -0.00787 1.79199 D86 0.00679 0.00000 0.00000 -0.00792 -0.00792 -0.00113 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.026675 0.001800 NO RMS Displacement 0.006255 0.001200 NO Predicted change in Energy=-5.051038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090474 2.261031 -0.702383 2 1 0 -5.250713 3.236916 -1.182853 3 6 0 -4.361761 2.169445 0.485621 4 1 0 -3.941642 3.072385 0.951530 5 6 0 -4.398801 -0.322863 0.389943 6 1 0 -3.334698 -0.602813 0.150070 7 1 0 -4.806791 -1.152835 1.028917 8 6 0 -5.193102 -0.223083 -0.904585 9 1 0 -6.002887 -1.002446 -0.920382 10 1 0 -4.514714 -0.454753 -1.773140 11 8 0 -7.535454 -0.949375 1.369218 12 6 0 -6.685503 -0.241305 2.242920 13 6 0 -7.874647 -0.090953 0.303810 14 8 0 -6.315001 -0.844270 3.237348 15 8 0 -8.629476 -0.551571 -0.537485 16 6 0 -4.359016 0.950336 1.162474 17 1 0 -3.953689 0.879532 2.185054 18 6 0 -5.773352 1.128101 -1.143462 19 1 0 -6.500943 1.199608 -1.968374 20 6 0 -6.455479 1.123632 1.696659 21 1 0 -6.208816 1.952566 2.364299 22 6 0 -7.190921 1.216705 0.497024 23 1 0 -7.614517 2.130355 0.073286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099490 0.000000 3 C 1.396698 2.171067 0.000000 4 H 2.171069 2.509248 1.099487 0.000000 5 C 2.889307 3.983901 2.494419 3.471611 0.000000 6 H 3.465693 4.493475 2.975377 3.810223 1.126156 7 H 3.838275 4.935474 3.395699 4.313578 1.124098 8 C 2.494441 3.471649 2.889289 3.983895 1.522062 9 H 3.395629 4.313565 3.838103 4.935284 2.179880 10 H 2.975483 3.810322 3.465806 4.493656 2.170199 11 O 4.536095 5.409079 4.536530 5.409667 3.345158 12 C 4.180982 5.088473 3.781480 4.491882 2.944347 13 C 3.780988 4.491092 4.181246 5.088691 3.484638 14 O 5.163705 6.109580 4.524338 5.118397 3.471513 15 O 4.523545 5.117145 5.163726 6.109502 4.337170 16 C 2.393877 3.394721 1.394405 2.172968 1.489772 17 H 3.396780 4.310722 2.172204 2.516015 2.205969 18 C 1.394419 2.172972 2.393930 3.394760 2.519130 19 H 2.172274 2.516097 3.396877 4.310818 3.506933 20 C 2.985351 3.769485 2.635146 3.266839 2.833687 21 H 3.278778 3.892275 2.643498 2.896548 3.514515 22 C 2.634592 3.266136 2.985295 3.769342 3.190246 23 H 2.643773 2.896538 3.279020 3.892139 4.057016 6 7 8 9 10 6 H 0.000000 7 H 1.800543 0.000000 8 C 2.170290 2.179932 0.000000 9 H 2.902552 2.291948 1.124014 0.000000 10 H 2.261216 2.902439 1.126175 1.800507 0.000000 11 O 4.387798 2.757317 3.344292 2.755692 4.386791 12 C 3.967190 2.415419 3.483443 3.324421 4.570188 13 C 4.571299 3.326426 2.944207 2.415149 3.966764 14 O 4.297883 2.692040 4.335913 4.172428 5.338329 15 O 5.339479 4.174692 3.471503 2.692372 4.297381 16 C 2.118127 2.154453 2.518997 3.294534 3.258274 17 H 2.592616 2.488966 3.506818 4.169506 4.214542 18 C 3.258269 3.294865 1.489781 2.154455 2.118039 19 H 4.214455 4.169879 2.205933 2.489053 2.592321 20 C 3.887394 2.889007 3.189625 3.402051 4.277544 21 H 4.437717 3.659568 4.055950 4.423079 5.077753 22 C 4.278023 3.403190 2.833509 2.888787 3.887094 23 H 5.078677 4.424465 3.515416 3.660487 4.438565 11 12 13 14 15 11 O 0.000000 12 C 1.409657 0.000000 13 C 1.409622 2.279652 0.000000 14 O 2.233934 1.220543 3.406703 0.000000 15 O 2.233976 3.406750 1.220539 4.437548 0.000000 16 C 3.706939 2.828411 3.765799 3.369212 4.835537 17 H 4.103599 2.953376 4.455875 3.107187 5.596718 18 C 3.706004 3.764953 2.827742 4.834783 3.368375 19 H 4.102177 4.454805 2.952191 5.595673 3.105596 20 C 2.360280 1.488075 2.330082 2.503217 3.538922 21 H 3.342367 2.248341 3.346129 2.931857 4.533282 22 C 2.360366 2.330105 1.488214 3.538959 2.503288 23 H 3.342219 3.345915 2.248337 4.533037 2.931878 16 17 18 19 20 16 C 0.000000 17 H 1.102257 0.000000 18 C 2.710957 3.801575 0.000000 19 H 3.801605 4.882818 1.102262 0.000000 20 C 2.170379 2.560677 2.920891 3.666103 0.000000 21 H 2.422934 2.503823 3.629568 4.407305 1.092574 22 C 2.921209 3.666442 2.169919 2.560186 1.410199 23 H 3.630023 4.407469 2.423815 2.504938 2.234323 21 22 23 21 H 0.000000 22 C 2.234443 0.000000 23 H 2.693760 1.092586 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 -2.306173 0.699350 -0.662897 2 1 0 -2.914310 1.256217 -1.390185 3 6 0 -2.306969 -0.697347 -0.663372 4 1 0 -2.915643 -1.253031 -1.391111 5 6 0 -0.965619 -0.761548 1.438719 6 1 0 -1.692619 -1.130908 2.215424 7 1 0 0.045079 -1.147285 1.744157 8 6 0 -0.964560 0.760514 1.439143 9 1 0 0.046625 1.144662 1.744661 10 1 0 -1.690974 1.130307 2.216219 11 8 0 2.076548 -0.000404 0.274260 12 6 0 1.424418 -1.140035 -0.238674 13 6 0 1.425036 1.139617 -0.238495 14 8 0 1.885304 -2.219098 0.097382 15 8 0 1.886198 2.218450 0.097901 16 6 0 -1.371076 -1.355243 0.133900 17 1 0 -1.213208 -2.441203 0.030259 18 6 0 -1.369607 1.355713 0.134872 19 1 0 -1.210672 2.441614 0.032205 20 6 0 0.291721 -0.704968 -1.100115 21 1 0 -0.067172 -1.346708 -1.908249 22 6 0 0.291907 0.705231 -1.099953 23 1 0 -0.065970 1.347052 -1.908492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200767 0.8811069 0.6755647 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5803630595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002501 0.000048 -0.002601 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196987017E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9989 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 0.000002550 0.000022532 -0.000016560 2 1 0.000010153 -0.000004139 -0.000013843 3 6 -0.000024396 0.000010587 0.000018176 4 1 0.000018291 -0.000003894 -0.000004068 5 6 -0.000027875 -0.000009359 0.000030856 6 1 -0.000002668 -0.000003049 -0.000002347 7 1 0.000029573 0.000021907 -0.000037785 8 6 0.000038308 0.000005248 -0.000029172 9 1 0.000011849 -0.000010938 -0.000007957 10 1 -0.000005045 -0.000010416 0.000001601 11 8 -0.000025085 0.000004300 0.000007617 12 6 -0.000043630 -0.000030131 0.000046037 13 6 0.000000376 0.000009916 -0.000006003 14 8 0.000010289 -0.000001414 -0.000007885 15 8 -0.000003875 -0.000000659 0.000006597 16 6 0.000015316 -0.000022170 0.000006537 17 1 -0.000024752 0.000006696 0.000007760 18 6 -0.000034555 -0.000009331 0.000024163 19 1 -0.000012698 0.000013320 0.000016448 20 6 0.000101115 0.000052123 -0.000063969 21 1 -0.000043911 -0.000007447 0.000023509 22 6 0.000010897 -0.000022772 0.000012588 23 1 -0.000000230 -0.000010908 -0.000012299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101115 RMS 0.000024235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048386 RMS 0.000010884 Search for a saddle point. Step number 67 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 48 49 50 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08522 0.00178 0.00416 0.00830 0.00947 Eigenvalues --- 0.01296 0.01411 0.01530 0.01991 0.02663 Eigenvalues --- 0.02975 0.03077 0.03253 0.03324 0.03795 Eigenvalues --- 0.03921 0.04082 0.04266 0.04713 0.04897 Eigenvalues --- 0.05175 0.05825 0.06303 0.06537 0.06811 Eigenvalues --- 0.07394 0.08265 0.08684 0.09273 0.10258 Eigenvalues --- 0.10854 0.11091 0.11277 0.14459 0.15107 Eigenvalues --- 0.15839 0.17451 0.17771 0.21648 0.29970 Eigenvalues --- 0.32560 0.33119 0.33590 0.35582 0.36559 Eigenvalues --- 0.38004 0.39467 0.40101 0.40507 0.41012 Eigenvalues --- 0.41605 0.43073 0.43152 0.45574 0.46959 Eigenvalues --- 0.47641 0.48941 0.54505 0.61346 0.68020 Eigenvalues --- 0.90362 1.01575 1.05822 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D59 R3 1 -0.61637 -0.49172 -0.20932 0.16570 0.14749 D56 D80 D8 R24 D32 1 0.13750 -0.13205 -0.11079 0.10839 -0.10243 RFO step: Lambda0=2.442217477D-09 Lambda=-2.21830120D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045383 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63938 0.00001 0.00000 0.00008 0.00008 2.63945 R3 2.63507 0.00001 0.00000 -0.00004 -0.00004 2.63503 R4 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R5 2.63504 0.00001 0.00000 0.00002 0.00002 2.63506 R6 2.12813 0.00000 0.00000 0.00001 0.00001 2.12813 R7 2.12424 -0.00005 0.00000 -0.00005 -0.00005 2.12419 R8 2.87628 0.00000 0.00000 0.00002 0.00002 2.87630 R9 2.81526 0.00001 0.00000 -0.00002 -0.00002 2.81525 R10 2.12408 0.00000 0.00000 -0.00001 -0.00001 2.12407 R11 2.12816 0.00000 0.00000 0.00000 0.00000 2.12816 R12 2.81528 0.00002 0.00000 -0.00007 -0.00007 2.81521 R13 2.66387 0.00000 0.00000 -0.00004 -0.00004 2.66383 R14 2.66380 0.00000 0.00000 0.00002 0.00002 2.66382 R15 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R16 2.81205 0.00005 0.00000 0.00014 0.00014 2.81219 R17 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R18 2.81232 0.00000 0.00000 -0.00008 -0.00008 2.81224 R19 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R20 4.10142 0.00000 0.00000 -0.00049 -0.00049 4.10094 R21 2.08297 0.00000 0.00000 -0.00002 -0.00002 2.08295 R22 4.10055 0.00000 0.00000 0.00076 0.00076 4.10131 R23 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R24 2.66489 0.00001 0.00000 -0.00007 -0.00007 2.66481 R25 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 A1 2.10126 0.00001 0.00000 0.00002 0.00002 2.10128 A2 2.10777 0.00000 0.00000 0.00001 0.00001 2.10778 A3 2.06154 -0.00001 0.00000 0.00000 0.00000 2.06154 A4 2.10127 0.00000 0.00000 -0.00001 -0.00001 2.10126 A5 2.06149 0.00000 0.00000 0.00003 0.00003 2.06151 A6 2.10779 0.00000 0.00000 -0.00001 -0.00001 2.10777 A7 1.85509 0.00000 0.00000 -0.00009 -0.00009 1.85501 A8 1.90524 0.00000 0.00000 -0.00004 -0.00004 1.90519 A9 1.87305 0.00000 0.00000 0.00002 0.00002 1.87307 A10 1.92032 -0.00001 0.00000 0.00002 0.00002 1.92034 A11 1.92403 0.00001 0.00000 0.00000 0.00000 1.92403 A12 1.98117 0.00001 0.00000 0.00008 0.00008 1.98125 A13 1.92034 -0.00001 0.00000 0.00001 0.00001 1.92034 A14 1.90509 0.00001 0.00000 -0.00003 -0.00003 1.90507 A15 1.98132 -0.00001 0.00000 -0.00003 -0.00003 1.98129 A16 1.85512 -0.00001 0.00000 -0.00002 -0.00002 1.85509 A17 1.92411 0.00001 0.00000 0.00005 0.00005 1.92416 A18 1.87290 0.00000 0.00000 0.00003 0.00003 1.87293 A19 1.88352 0.00000 0.00000 0.00001 0.00001 1.88353 A20 2.02624 0.00000 0.00000 0.00004 0.00004 2.02628 A21 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A22 2.35364 0.00000 0.00000 -0.00004 -0.00004 2.35360 A23 2.02635 -0.00001 0.00000 -0.00004 -0.00004 2.02631 A24 1.90330 0.00001 0.00000 -0.00002 -0.00002 1.90329 A25 2.35353 0.00000 0.00000 0.00006 0.00006 2.35359 A26 2.08912 -0.00001 0.00000 -0.00007 -0.00007 2.08905 A27 2.10273 0.00000 0.00000 0.00009 0.00009 2.10283 A28 1.61858 -0.00001 0.00000 -0.00008 -0.00008 1.61850 A29 2.02194 0.00001 0.00000 0.00003 0.00003 2.02197 A30 1.74170 0.00002 0.00000 0.00019 0.00019 1.74189 A31 1.70318 -0.00001 0.00000 -0.00025 -0.00025 1.70293 A32 2.08912 0.00000 0.00000 -0.00005 -0.00005 2.08907 A33 2.10282 -0.00001 0.00000 0.00004 0.00004 2.10286 A34 1.61843 -0.00001 0.00000 0.00004 0.00004 1.61846 A35 2.02187 0.00001 0.00000 0.00019 0.00019 2.02206 A36 1.74189 0.00002 0.00000 -0.00012 -0.00012 1.74177 A37 1.70309 -0.00001 0.00000 -0.00039 -0.00039 1.70271 A38 1.73800 0.00003 0.00000 -0.00003 -0.00003 1.73797 A39 2.10191 -0.00001 0.00000 -0.00019 -0.00019 2.10172 A40 1.86733 -0.00001 0.00000 -0.00006 -0.00006 1.86726 A41 1.56370 0.00000 0.00000 0.00063 0.00063 1.56433 A42 1.87512 0.00000 0.00000 0.00010 0.00010 1.87522 A43 2.19876 0.00001 0.00000 -0.00013 -0.00013 2.19862 A44 1.73767 0.00002 0.00000 0.00035 0.00035 1.73802 A45 1.86717 0.00000 0.00000 0.00008 0.00008 1.86725 A46 2.10169 -0.00001 0.00000 0.00001 0.00001 2.10170 A47 1.87521 0.00000 0.00000 -0.00007 -0.00007 1.87515 A48 1.56502 -0.00002 0.00000 -0.00052 -0.00052 1.56449 A49 2.19852 0.00001 0.00000 0.00006 0.00006 2.19858 D1 0.00013 0.00000 0.00000 0.00016 0.00016 0.00029 D2 2.97286 0.00000 0.00000 0.00019 0.00019 2.97305 D3 -2.97281 0.00000 0.00000 -0.00002 -0.00002 -2.97282 D4 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D5 2.71146 -0.00002 0.00000 -0.00032 -0.00032 2.71114 D6 -0.02251 -0.00001 0.00000 -0.00087 -0.00087 -0.02338 D7 -1.77561 0.00000 0.00000 -0.00044 -0.00044 -1.77606 D8 -0.59944 -0.00002 0.00000 -0.00014 -0.00014 -0.59958 D9 2.94977 -0.00001 0.00000 -0.00069 -0.00069 2.94908 D10 1.19666 0.00000 0.00000 -0.00026 -0.00026 1.19640 D11 0.59979 0.00001 0.00000 -0.00008 -0.00008 0.59970 D12 -2.94947 0.00001 0.00000 0.00007 0.00007 -2.94940 D13 -1.19619 -0.00001 0.00000 -0.00025 -0.00025 -1.19644 D14 -2.71132 0.00002 0.00000 -0.00006 -0.00006 -2.71138 D15 0.02261 0.00002 0.00000 0.00010 0.00010 0.02271 D16 1.77589 0.00000 0.00000 -0.00022 -0.00022 1.77567 D17 2.02951 -0.00001 0.00000 -0.00038 -0.00038 2.02914 D18 0.00015 0.00000 0.00000 -0.00034 -0.00034 -0.00018 D19 -2.08812 -0.00001 0.00000 -0.00033 -0.00033 -2.08845 D20 0.00011 0.00000 0.00000 -0.00025 -0.00025 -0.00015 D21 -2.02925 0.00001 0.00000 -0.00022 -0.00022 -2.02947 D22 2.16566 0.00000 0.00000 -0.00021 -0.00021 2.16545 D23 -2.16522 -0.00001 0.00000 -0.00033 -0.00033 -2.16554 D24 2.08861 0.00000 0.00000 -0.00029 -0.00029 2.08832 D25 0.00034 0.00000 0.00000 -0.00028 -0.00028 0.00005 D26 1.53260 0.00000 0.00000 0.00023 0.00023 1.53283 D27 -1.21955 0.00000 0.00000 0.00006 0.00006 -1.21948 D28 -3.02494 -0.00001 0.00000 0.00024 0.00024 -3.02470 D29 -2.73740 -0.00001 0.00000 0.00014 0.00014 -2.73726 D30 0.79363 0.00000 0.00000 -0.00003 -0.00003 0.79360 D31 -1.01176 -0.00001 0.00000 0.00014 0.00014 -1.01162 D32 -0.57410 -0.00001 0.00000 0.00022 0.00022 -0.57387 D33 2.95694 -0.00001 0.00000 0.00005 0.00005 2.95700 D34 1.15155 -0.00001 0.00000 0.00023 0.00023 1.15177 D35 0.57348 0.00002 0.00000 0.00028 0.00028 0.57376 D36 -2.95748 0.00001 0.00000 0.00077 0.00077 -2.95670 D37 -1.15210 0.00002 0.00000 0.00032 0.00032 -1.15178 D38 2.73698 0.00001 0.00000 0.00030 0.00030 2.73728 D39 -0.79398 0.00000 0.00000 0.00080 0.00080 -0.79318 D40 1.01140 0.00001 0.00000 0.00034 0.00034 1.01174 D41 -1.53303 0.00001 0.00000 0.00031 0.00031 -1.53272 D42 1.21920 0.00000 0.00000 0.00081 0.00081 1.22001 D43 3.02457 0.00000 0.00000 0.00036 0.00036 3.02493 D44 3.12244 0.00000 0.00000 0.00087 0.00087 3.12331 D45 -0.01666 0.00000 0.00000 0.00062 0.00062 -0.01604 D46 -3.12274 0.00001 0.00000 -0.00082 -0.00082 -3.12356 D47 0.01677 0.00000 0.00000 -0.00078 -0.00078 0.01599 D48 -1.93895 0.00000 0.00000 -0.00029 -0.00029 -1.93924 D49 2.68252 -0.00002 0.00000 -0.00097 -0.00097 2.68155 D50 0.01013 0.00000 0.00000 -0.00021 -0.00021 0.00992 D51 1.20580 0.00000 0.00000 -0.00060 -0.00060 1.20520 D52 -0.45592 -0.00002 0.00000 -0.00128 -0.00128 -0.45720 D53 -3.12830 0.00000 0.00000 -0.00052 -0.00052 -3.12883 D54 1.93857 0.00002 0.00000 0.00074 0.00074 1.93930 D55 -0.01043 0.00001 0.00000 0.00065 0.00065 -0.00978 D56 -2.68160 0.00001 0.00000 0.00033 0.00033 -2.68126 D57 -1.20567 0.00000 0.00000 0.00079 0.00079 -1.20488 D58 3.12852 -0.00001 0.00000 0.00070 0.00070 3.12922 D59 0.45735 0.00000 0.00000 0.00039 0.00039 0.45774 D60 2.97861 0.00001 0.00000 0.00053 0.00053 2.97914 D61 -1.19572 0.00000 0.00000 0.00045 0.00045 -1.19527 D62 1.03566 0.00001 0.00000 0.00058 0.00058 1.03624 D63 0.87079 0.00001 0.00000 0.00059 0.00059 0.87138 D64 2.97965 0.00001 0.00000 0.00051 0.00051 2.98016 D65 -1.07215 0.00002 0.00000 0.00064 0.00064 -1.07152 D66 -1.18853 0.00000 0.00000 0.00058 0.00058 -1.18795 D67 0.92033 -0.00001 0.00000 0.00050 0.00050 0.92083 D68 -3.13148 0.00000 0.00000 0.00063 0.00063 -3.13085 D69 -2.97934 -0.00001 0.00000 0.00039 0.00039 -2.97895 D70 -1.03667 0.00000 0.00000 0.00060 0.00060 -1.03607 D71 1.19500 0.00000 0.00000 0.00044 0.00044 1.19544 D72 -0.87152 -0.00001 0.00000 0.00033 0.00033 -0.87120 D73 1.07114 0.00000 0.00000 0.00054 0.00054 1.07168 D74 -2.98038 0.00000 0.00000 0.00038 0.00038 -2.97999 D75 1.18775 0.00000 0.00000 0.00039 0.00039 1.18814 D76 3.13042 0.00001 0.00000 0.00060 0.00060 3.13102 D77 -0.92110 0.00001 0.00000 0.00045 0.00045 -0.92065 D78 0.00018 0.00000 0.00000 -0.00026 -0.00026 -0.00008 D79 -1.85231 -0.00003 0.00000 -0.00065 -0.00065 -1.85297 D80 2.63776 -0.00002 0.00000 0.00006 0.00007 2.63782 D81 1.85307 0.00002 0.00000 -0.00028 -0.00028 1.85279 D82 0.00058 0.00000 0.00000 -0.00067 -0.00067 -0.00010 D83 -1.79254 0.00001 0.00000 0.00005 0.00005 -1.79250 D84 -2.63870 0.00003 0.00000 0.00057 0.00057 -2.63813 D85 1.79199 0.00000 0.00000 0.00017 0.00017 1.79216 D86 -0.00113 0.00002 0.00000 0.00089 0.00089 -0.00023 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-1.096937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090284 2.261114 -0.702397 2 1 0 -5.250218 3.237052 -1.182858 3 6 0 -4.361773 2.169295 0.485761 4 1 0 -3.941650 3.072138 0.951862 5 6 0 -4.399062 -0.322948 0.389685 6 1 0 -3.334952 -0.603110 0.150068 7 1 0 -4.807330 -1.152951 1.028396 8 6 0 -5.192945 -0.222871 -0.905091 9 1 0 -6.002646 -1.002307 -0.921391 10 1 0 -4.514227 -0.454266 -1.773464 11 8 0 -7.535870 -0.949139 1.370282 12 6 0 -6.685515 -0.240943 2.243454 13 6 0 -7.874585 -0.091295 0.304241 14 8 0 -6.314575 -0.843680 3.237849 15 8 0 -8.628979 -0.552445 -0.537150 16 6 0 -4.359221 0.950089 1.162464 17 1 0 -3.954164 0.879042 2.185132 18 6 0 -5.773167 1.128322 -1.143753 19 1 0 -6.501081 1.200079 -1.968344 20 6 0 -6.455392 1.123823 1.696613 21 1 0 -6.209251 1.953006 2.364146 22 6 0 -7.190979 1.216435 0.497079 23 1 0 -7.614533 2.129902 0.072928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099490 0.000000 3 C 1.396739 2.171113 0.000000 4 H 2.171103 2.509298 1.099490 0.000000 5 C 2.889257 3.983837 2.494373 3.471581 0.000000 6 H 3.465785 4.493527 2.975446 3.810302 1.126160 7 H 3.838170 4.935375 3.395628 4.313541 1.124073 8 C 2.494355 3.471528 2.889252 3.983854 1.522074 9 H 3.395627 4.313546 3.838177 4.935370 2.179893 10 H 2.975284 3.810030 3.465604 4.493414 2.170189 11 O 4.536807 5.409891 4.536728 5.409636 3.345632 12 C 4.181279 5.088826 3.781338 4.491493 2.944665 13 C 3.781465 4.491844 4.181276 5.088683 3.484283 14 O 5.163736 6.109655 4.523875 5.117630 3.471655 15 O 4.523912 5.117934 5.163648 6.109485 4.336346 16 C 2.393939 3.394792 1.394416 2.172972 1.489764 17 H 3.396868 4.310838 2.172270 2.516104 2.205978 18 C 1.394397 2.172958 2.393946 3.394772 2.519084 19 H 2.172272 2.516129 3.396860 4.310788 3.506908 20 C 2.985330 3.769554 2.634846 3.266417 2.833673 21 H 3.278826 3.892269 2.643536 2.896379 3.515002 22 C 2.634961 3.266747 2.985378 3.769430 3.189990 23 H 2.643895 2.897027 3.279091 3.892352 4.056608 6 7 8 9 10 6 H 0.000000 7 H 1.800467 0.000000 8 C 2.170271 2.179935 0.000000 9 H 2.902408 2.291974 1.124011 0.000000 10 H 2.261154 2.902497 1.126176 1.800491 0.000000 11 O 4.388208 2.757419 3.345756 2.757783 4.388435 12 C 3.967329 2.415720 3.484455 3.325993 4.571174 13 C 4.570994 3.325593 2.944655 2.415838 3.967444 14 O 4.297722 2.692419 4.336751 4.173936 5.339115 15 O 5.338685 4.173313 3.471358 2.692144 4.297592 16 C 2.118136 2.154426 2.519070 3.294715 3.258207 17 H 2.592620 2.488960 3.506888 4.169681 4.214482 18 C 3.258331 3.294735 1.489745 2.154457 2.118030 19 H 4.214681 4.169652 2.206018 2.488986 2.592765 20 C 3.887318 2.889000 3.190019 3.402845 4.277840 21 H 4.438181 3.660133 4.056504 4.423947 5.078176 22 C 4.277862 3.402657 2.833695 2.889119 3.887366 23 H 5.078397 4.423849 3.515132 3.660271 4.438354 11 12 13 14 15 11 O 0.000000 12 C 1.409636 0.000000 13 C 1.409634 2.279655 0.000000 14 O 2.233940 1.220536 3.406724 0.000000 15 O 2.233954 3.406735 1.220536 4.437555 0.000000 16 C 3.706933 2.828205 3.765476 3.368715 4.834990 17 H 4.103029 2.952635 4.455222 3.106047 5.595879 18 C 3.707201 3.765693 2.828447 4.835323 3.368770 19 H 4.103213 4.455312 2.952762 5.596087 3.106060 20 C 2.360317 1.488147 2.330090 2.503259 3.538934 21 H 3.342174 2.248290 3.345999 2.931877 4.533198 22 C 2.360327 2.330080 1.488174 3.538924 2.503279 23 H 3.342127 3.345918 2.248299 4.533079 2.931941 16 17 18 19 20 16 C 0.000000 17 H 1.102256 0.000000 18 C 2.711023 3.801629 0.000000 19 H 3.801581 4.882747 1.102252 0.000000 20 C 2.170122 2.560217 2.921152 3.666035 0.000000 21 H 2.423322 2.504169 3.629824 4.407100 1.092579 22 C 2.921050 3.666106 2.170319 2.560183 1.410159 23 H 3.629890 4.407308 2.423656 2.504224 2.234314 21 22 23 21 H 0.000000 22 C 2.234338 0.000000 23 H 2.693658 1.092577 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 -2.306655 0.698055 -0.663371 2 1 0 -2.915231 1.254168 -1.390867 3 6 0 -2.306460 -0.698684 -0.663200 4 1 0 -2.914675 -1.255130 -1.390744 5 6 0 -0.965297 -0.760897 1.439015 6 1 0 -1.691983 -1.130504 2.215902 7 1 0 0.045665 -1.145667 1.744704 8 6 0 -0.965519 0.761178 1.438813 9 1 0 0.045230 1.146308 1.744530 10 1 0 -1.692497 1.130650 2.215515 11 8 0 2.077105 0.000156 0.273751 12 6 0 1.424976 -1.139748 -0.238518 13 6 0 1.424814 1.139907 -0.238645 14 8 0 1.885876 -2.218638 0.098048 15 8 0 1.885369 2.218917 0.098007 16 6 0 -1.370203 -1.355582 0.134485 17 1 0 -1.211451 -2.441462 0.031375 18 6 0 -1.370657 1.355440 0.134184 19 1 0 -1.211987 2.441285 0.030618 20 6 0 0.291941 -0.705143 -1.099872 21 1 0 -0.066370 -1.347013 -1.908169 22 6 0 0.291866 0.705016 -1.100017 23 1 0 -0.066334 1.346645 -1.908552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200765 0.8810264 0.6755131 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5730175560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 0.000034 -0.000183 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198181935E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9989 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 0.000017692 0.000016333 0.000006708 2 1 0.000002317 -0.000001927 -0.000003016 3 6 -0.000024434 0.000009401 -0.000004478 4 1 0.000015786 -0.000004995 -0.000006879 5 6 -0.000013609 -0.000024229 0.000022055 6 1 -0.000000625 0.000002460 -0.000003449 7 1 0.000014510 0.000013140 -0.000026779 8 6 0.000034507 -0.000008417 -0.000014423 9 1 0.000004238 -0.000006136 -0.000002933 10 1 -0.000006059 -0.000007708 -0.000000828 11 8 -0.000003395 -0.000006729 -0.000000456 12 6 -0.000020411 -0.000014487 0.000017628 13 6 0.000002673 0.000001972 -0.000001314 14 8 0.000000726 -0.000000818 0.000006812 15 8 -0.000012881 0.000002245 0.000004004 16 6 -0.000005198 0.000002167 -0.000003790 17 1 -0.000012876 0.000009605 0.000003193 18 6 -0.000042053 0.000002703 0.000039520 19 1 0.000002527 0.000006130 0.000001042 20 6 0.000043279 0.000017365 -0.000013966 21 1 -0.000011214 -0.000005193 0.000014926 22 6 0.000020026 0.000003907 -0.000023816 23 1 -0.000005526 -0.000006790 -0.000009761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043279 RMS 0.000014505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030189 RMS 0.000007168 Search for a saddle point. Step number 68 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 48 49 50 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08407 0.00191 0.00427 0.00858 0.00907 Eigenvalues --- 0.01290 0.01385 0.01581 0.01992 0.02637 Eigenvalues --- 0.02963 0.03070 0.03236 0.03331 0.03811 Eigenvalues --- 0.03924 0.04079 0.04260 0.04723 0.04889 Eigenvalues --- 0.05219 0.05828 0.06326 0.06529 0.06812 Eigenvalues --- 0.07391 0.08264 0.08687 0.09264 0.10259 Eigenvalues --- 0.10853 0.11090 0.11279 0.14457 0.15115 Eigenvalues --- 0.15769 0.17406 0.17754 0.21565 0.29972 Eigenvalues --- 0.32570 0.33095 0.33605 0.35594 0.36593 Eigenvalues --- 0.38017 0.39471 0.40101 0.40507 0.41017 Eigenvalues --- 0.41582 0.43077 0.43162 0.45566 0.46953 Eigenvalues --- 0.47639 0.48941 0.54343 0.61346 0.68025 Eigenvalues --- 0.90340 1.01590 1.05857 Eigenvectors required to have negative eigenvalues: R22 R20 R2 D59 R3 1 -0.60663 -0.49676 -0.20734 0.16639 0.14693 D56 D80 D52 D8 R24 1 0.13877 -0.12855 -0.11441 -0.11345 0.10756 RFO step: Lambda0=9.040768016D-09 Lambda=-2.93045049D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63945 -0.00002 0.00000 0.00002 0.00002 2.63947 R3 2.63503 0.00001 0.00000 -0.00002 -0.00002 2.63501 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63506 0.00000 0.00000 -0.00003 -0.00003 2.63504 R6 2.12813 0.00000 0.00000 0.00000 0.00000 2.12814 R7 2.12419 -0.00003 0.00000 -0.00004 -0.00004 2.12415 R8 2.87630 -0.00001 0.00000 0.00000 0.00000 2.87630 R9 2.81525 0.00001 0.00000 0.00000 0.00000 2.81525 R10 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 R11 2.12816 0.00000 0.00000 0.00000 0.00000 2.12816 R12 2.81521 0.00002 0.00000 0.00003 0.00003 2.81524 R13 2.66383 0.00000 0.00000 0.00000 0.00000 2.66383 R14 2.66382 0.00001 0.00000 0.00000 0.00000 2.66383 R15 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 R16 2.81219 0.00003 0.00000 0.00003 0.00003 2.81222 R17 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R18 2.81224 0.00001 0.00000 0.00001 0.00001 2.81225 R19 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R20 4.10094 0.00000 0.00000 0.00015 0.00015 4.10108 R21 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R22 4.10131 -0.00002 0.00000 0.00017 0.00017 4.10148 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R24 2.66481 0.00002 0.00000 -0.00004 -0.00004 2.66477 R25 2.06467 0.00000 0.00000 -0.00001 -0.00001 2.06467 A1 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A2 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A3 2.06154 0.00000 0.00000 -0.00001 -0.00001 2.06153 A4 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A5 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A6 2.10777 0.00000 0.00000 0.00000 0.00000 2.10778 A7 1.85501 0.00000 0.00000 0.00003 0.00003 1.85503 A8 1.90519 0.00000 0.00000 -0.00003 -0.00003 1.90516 A9 1.87307 0.00000 0.00000 -0.00005 -0.00005 1.87302 A10 1.92034 -0.00001 0.00000 -0.00003 -0.00003 1.92031 A11 1.92403 0.00001 0.00000 0.00007 0.00007 1.92410 A12 1.98125 0.00000 0.00000 0.00001 0.00001 1.98126 A13 1.92034 0.00000 0.00000 0.00001 0.00001 1.92035 A14 1.90507 0.00001 0.00000 0.00002 0.00002 1.90508 A15 1.98129 -0.00001 0.00000 -0.00002 -0.00002 1.98127 A16 1.85509 -0.00001 0.00000 -0.00002 -0.00002 1.85507 A17 1.92416 0.00001 0.00000 0.00001 0.00001 1.92418 A18 1.87293 0.00000 0.00000 0.00000 0.00000 1.87293 A19 1.88353 0.00000 0.00000 -0.00001 -0.00001 1.88352 A20 2.02628 0.00000 0.00000 0.00002 0.00002 2.02630 A21 1.90330 0.00000 0.00000 0.00000 0.00000 1.90329 A22 2.35360 0.00000 0.00000 -0.00001 -0.00001 2.35359 A23 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A24 1.90329 0.00001 0.00000 0.00000 0.00000 1.90329 A25 2.35359 0.00000 0.00000 0.00000 0.00000 2.35359 A26 2.08905 0.00000 0.00000 0.00001 0.00001 2.08906 A27 2.10283 0.00000 0.00000 0.00000 0.00000 2.10283 A28 1.61850 0.00000 0.00000 -0.00002 -0.00002 1.61848 A29 2.02197 0.00000 0.00000 0.00003 0.00003 2.02200 A30 1.74189 0.00001 0.00000 0.00001 0.00001 1.74190 A31 1.70293 -0.00001 0.00000 -0.00010 -0.00010 1.70283 A32 2.08907 0.00000 0.00000 -0.00002 -0.00002 2.08906 A33 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A34 1.61846 0.00000 0.00000 0.00003 0.00003 1.61849 A35 2.02206 0.00000 0.00000 0.00004 0.00004 2.02209 A36 1.74177 0.00002 0.00000 0.00002 0.00002 1.74179 A37 1.70271 0.00000 0.00000 -0.00010 -0.00010 1.70260 A38 1.73797 0.00002 0.00000 -0.00002 -0.00002 1.73795 A39 2.10172 -0.00001 0.00000 -0.00006 -0.00006 2.10166 A40 1.86726 0.00000 0.00000 0.00000 0.00000 1.86727 A41 1.56433 0.00000 0.00000 0.00007 0.00007 1.56439 A42 1.87522 -0.00001 0.00000 -0.00001 -0.00001 1.87520 A43 2.19862 0.00001 0.00000 0.00004 0.00004 2.19866 A44 1.73802 0.00002 0.00000 0.00006 0.00006 1.73808 A45 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A46 2.10170 -0.00001 0.00000 -0.00002 -0.00002 2.10168 A47 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A48 1.56449 -0.00001 0.00000 -0.00017 -0.00017 1.56432 A49 2.19858 0.00001 0.00000 0.00008 0.00008 2.19866 D1 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D2 2.97305 0.00000 0.00000 0.00010 0.00010 2.97316 D3 -2.97282 0.00000 0.00000 -0.00005 -0.00005 -2.97287 D4 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D5 2.71114 -0.00001 0.00000 -0.00014 -0.00014 2.71101 D6 -0.02338 0.00000 0.00000 -0.00020 -0.00020 -0.02358 D7 -1.77606 0.00000 0.00000 -0.00010 -0.00010 -1.77616 D8 -0.59958 -0.00001 0.00000 -0.00008 -0.00008 -0.59966 D9 2.94908 0.00000 0.00000 -0.00014 -0.00014 2.94894 D10 1.19640 0.00001 0.00000 -0.00004 -0.00004 1.19636 D11 0.59970 0.00001 0.00000 -0.00005 -0.00005 0.59966 D12 -2.94940 0.00001 0.00000 0.00008 0.00008 -2.94932 D13 -1.19644 -0.00001 0.00000 -0.00005 -0.00005 -1.19649 D14 -2.71138 0.00001 0.00000 0.00005 0.00005 -2.71133 D15 0.02271 0.00001 0.00000 0.00017 0.00017 0.02288 D16 1.77567 0.00000 0.00000 0.00004 0.00004 1.77571 D17 2.02914 0.00000 0.00000 -0.00005 -0.00005 2.02909 D18 -0.00018 0.00000 0.00000 -0.00004 -0.00004 -0.00022 D19 -2.08845 0.00000 0.00000 -0.00004 -0.00004 -2.08849 D20 -0.00015 0.00000 0.00000 -0.00005 -0.00005 -0.00020 D21 -2.02947 0.00001 0.00000 -0.00004 -0.00004 -2.02951 D22 2.16545 0.00000 0.00000 -0.00004 -0.00004 2.16541 D23 -2.16554 0.00000 0.00000 -0.00012 -0.00012 -2.16567 D24 2.08832 0.00000 0.00000 -0.00011 -0.00011 2.08821 D25 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D26 1.53283 -0.00001 0.00000 0.00002 0.00002 1.53286 D27 -1.21948 0.00000 0.00000 -0.00009 -0.00009 -1.21957 D28 -3.02470 0.00000 0.00000 0.00001 0.00001 -3.02470 D29 -2.73726 0.00000 0.00000 0.00006 0.00006 -2.73720 D30 0.79360 0.00000 0.00000 -0.00005 -0.00005 0.79356 D31 -1.01162 0.00000 0.00000 0.00005 0.00005 -1.01156 D32 -0.57387 -0.00001 0.00000 0.00009 0.00009 -0.57379 D33 2.95700 0.00000 0.00000 -0.00002 -0.00002 2.95697 D34 1.15177 0.00000 0.00000 0.00007 0.00007 1.15185 D35 0.57376 0.00001 0.00000 0.00011 0.00011 0.57387 D36 -2.95670 0.00000 0.00000 0.00017 0.00017 -2.95654 D37 -1.15178 0.00001 0.00000 0.00007 0.00007 -1.15171 D38 2.73728 0.00001 0.00000 0.00012 0.00012 2.73740 D39 -0.79318 0.00000 0.00000 0.00018 0.00018 -0.79300 D40 1.01174 0.00000 0.00000 0.00008 0.00008 1.01182 D41 -1.53272 0.00001 0.00000 0.00011 0.00011 -1.53261 D42 1.22001 -0.00001 0.00000 0.00016 0.00016 1.22017 D43 3.02493 0.00000 0.00000 0.00006 0.00006 3.02499 D44 3.12331 0.00000 0.00000 -0.00011 -0.00011 3.12320 D45 -0.01604 0.00000 0.00000 -0.00007 -0.00007 -0.01611 D46 -3.12356 0.00001 0.00000 0.00019 0.00019 -3.12337 D47 0.01599 0.00000 0.00000 0.00008 0.00008 0.01607 D48 -1.93924 0.00000 0.00000 0.00006 0.00006 -1.93918 D49 2.68155 -0.00001 0.00000 0.00001 0.00001 2.68155 D50 0.00992 0.00000 0.00000 0.00003 0.00003 0.00995 D51 1.20520 0.00000 0.00000 0.00010 0.00010 1.20531 D52 -0.45720 -0.00001 0.00000 0.00005 0.00005 -0.45714 D53 -3.12883 0.00000 0.00000 0.00008 0.00008 -3.12875 D54 1.93930 0.00001 0.00000 -0.00004 -0.00004 1.93927 D55 -0.00978 0.00000 0.00000 -0.00006 -0.00006 -0.00985 D56 -2.68126 0.00000 0.00000 -0.00021 -0.00021 -2.68147 D57 -1.20488 0.00000 0.00000 -0.00018 -0.00018 -1.20506 D58 3.12922 -0.00001 0.00000 -0.00020 -0.00020 3.12902 D59 0.45774 0.00000 0.00000 -0.00035 -0.00035 0.45739 D60 2.97914 0.00000 0.00000 0.00006 0.00006 2.97920 D61 -1.19527 0.00000 0.00000 0.00001 0.00001 -1.19526 D62 1.03624 0.00000 0.00000 0.00007 0.00007 1.03631 D63 0.87138 0.00000 0.00000 0.00005 0.00005 0.87143 D64 2.98016 0.00000 0.00000 0.00000 0.00000 2.98016 D65 -1.07152 0.00000 0.00000 0.00006 0.00006 -1.07145 D66 -1.18795 0.00000 0.00000 0.00004 0.00004 -1.18791 D67 0.92083 -0.00001 0.00000 -0.00001 -0.00001 0.92082 D68 -3.13085 0.00000 0.00000 0.00005 0.00005 -3.13080 D69 -2.97895 0.00000 0.00000 0.00004 0.00004 -2.97891 D70 -1.03607 0.00000 0.00000 0.00007 0.00007 -1.03600 D71 1.19544 0.00000 0.00000 0.00009 0.00009 1.19553 D72 -0.87120 0.00000 0.00000 0.00003 0.00003 -0.87117 D73 1.07168 0.00000 0.00000 0.00006 0.00006 1.07174 D74 -2.97999 0.00000 0.00000 0.00008 0.00008 -2.97991 D75 1.18814 0.00000 0.00000 0.00005 0.00005 1.18819 D76 3.13102 0.00000 0.00000 0.00008 0.00008 3.13110 D77 -0.92065 0.00001 0.00000 0.00010 0.00010 -0.92056 D78 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D79 -1.85297 -0.00002 0.00000 -0.00005 -0.00005 -1.85302 D80 2.63782 -0.00001 0.00000 0.00014 0.00014 2.63796 D81 1.85279 0.00002 0.00000 -0.00001 -0.00001 1.85278 D82 -0.00010 0.00000 0.00000 -0.00008 -0.00008 -0.00018 D83 -1.79250 0.00001 0.00000 0.00011 0.00011 -1.79239 D84 -2.63813 0.00001 0.00000 0.00008 0.00008 -2.63805 D85 1.79216 0.00000 0.00000 0.00001 0.00001 1.79218 D86 -0.00023 0.00000 0.00000 0.00020 0.00020 -0.00003 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.013190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,18) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,16) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1262 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1241 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5221 -DE/DX = 0.0 ! ! R9 R(5,16) 1.4898 -DE/DX = 0.0 ! ! R10 R(8,9) 1.124 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1262 -DE/DX = 0.0 ! ! R12 R(8,18) 1.4897 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4096 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4096 -DE/DX = 0.0 ! ! R15 R(12,14) 1.2205 -DE/DX = 0.0 ! ! R16 R(12,20) 1.4881 -DE/DX = 0.0 ! ! R17 R(13,15) 1.2205 -DE/DX = 0.0 ! ! R18 R(13,22) 1.4882 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1023 -DE/DX = 0.0 ! ! R20 R(16,20) 2.1701 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1023 -DE/DX = 0.0 ! ! R22 R(18,22) 2.1703 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4102 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3945 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.7669 -DE/DX = 0.0 ! ! A3 A(3,1,18) 118.1177 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3935 -DE/DX = 0.0 ! ! A5 A(1,3,16) 118.1159 -DE/DX = 0.0 ! ! A6 A(4,3,16) 120.7666 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.284 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.1595 -DE/DX = 0.0 ! ! A9 A(6,5,16) 107.3187 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0272 -DE/DX = 0.0 ! ! A11 A(7,5,16) 110.239 -DE/DX = 0.0 ! ! A12 A(8,5,16) 113.5172 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.0275 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.1522 -DE/DX = 0.0 ! ! A15 A(5,8,18) 113.5193 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.2891 -DE/DX = 0.0 ! ! A17 A(9,8,18) 110.2464 -DE/DX = 0.0 ! ! A18 A(10,8,18) 107.311 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.9183 -DE/DX = 0.0 ! ! A20 A(11,12,14) 116.0975 -DE/DX = 0.0 ! ! A21 A(11,12,20) 109.0509 -DE/DX = 0.0 ! ! A22 A(14,12,20) 134.8514 -DE/DX = 0.0 ! ! A23 A(11,13,15) 116.0988 -DE/DX = 0.0 ! ! A24 A(11,13,22) 109.0502 -DE/DX = 0.0 ! ! A25 A(15,13,22) 134.8508 -DE/DX = 0.0 ! ! A26 A(3,16,5) 119.694 -DE/DX = 0.0 ! ! A27 A(3,16,17) 120.4831 -DE/DX = 0.0 ! ! A28 A(3,16,20) 92.7331 -DE/DX = 0.0 ! ! A29 A(5,16,17) 115.8501 -DE/DX = 0.0 ! ! A30 A(5,16,20) 99.8028 -DE/DX = 0.0 ! ! A31 A(17,16,20) 97.5709 -DE/DX = 0.0 ! ! A32 A(1,18,8) 119.6952 -DE/DX = 0.0 ! ! A33 A(1,18,19) 120.4852 -DE/DX = 0.0 ! ! A34 A(1,18,22) 92.731 -DE/DX = 0.0 ! ! A35 A(8,18,19) 115.8553 -DE/DX = 0.0 ! ! A36 A(8,18,22) 99.7959 -DE/DX = 0.0 ! ! A37 A(19,18,22) 97.5579 -DE/DX = 0.0 ! ! A38 A(12,20,16) 99.5783 -DE/DX = 0.0 ! ! A39 A(12,20,21) 120.4196 -DE/DX = 0.0 ! ! A40 A(12,20,22) 106.9864 -DE/DX = 0.0 ! ! A41 A(16,20,21) 89.6294 -DE/DX = 0.0 ! ! A42 A(16,20,22) 107.4421 -DE/DX = 0.0 ! ! A43 A(21,20,22) 125.9719 -DE/DX = 0.0 ! ! A44 A(13,22,18) 99.5811 -DE/DX = 0.0 ! ! A45 A(13,22,20) 106.9856 -DE/DX = 0.0 ! ! A46 A(13,22,23) 120.4184 -DE/DX = 0.0 ! ! A47 A(18,22,20) 107.438 -DE/DX = 0.0 ! ! A48 A(18,22,23) 89.6387 -DE/DX = 0.0 ! ! A49 A(20,22,23) 125.9696 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0168 -DE/DX = 0.0 ! ! D2 D(2,1,3,16) 170.3434 -DE/DX = 0.0 ! ! D3 D(18,1,3,4) -170.3301 -DE/DX = 0.0 ! ! D4 D(18,1,3,16) -0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,18,8) 155.3372 -DE/DX = 0.0 ! ! D6 D(2,1,18,19) -1.3395 -DE/DX = 0.0 ! ! D7 D(2,1,18,22) -101.7607 -DE/DX = 0.0 ! ! D8 D(3,1,18,8) -34.3535 -DE/DX = 0.0 ! ! D9 D(3,1,18,19) 168.9699 -DE/DX = 0.0 ! ! D10 D(3,1,18,22) 68.5487 -DE/DX = 0.0 ! ! D11 D(1,3,16,5) 34.3605 -DE/DX = 0.0 ! ! D12 D(1,3,16,17) -168.988 -DE/DX = 0.0 ! ! D13 D(1,3,16,20) -68.5507 -DE/DX = 0.0 ! ! D14 D(4,3,16,5) -155.3505 -DE/DX = 0.0 ! ! D15 D(4,3,16,17) 1.301 -DE/DX = 0.0 ! ! D16 D(4,3,16,20) 101.7383 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 116.2611 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -0.0104 -DE/DX = 0.0 ! ! D19 D(6,5,8,18) -119.6592 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -0.0083 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -116.2799 -DE/DX = 0.0 ! ! D22 D(7,5,8,18) 124.0713 -DE/DX = 0.0 ! ! D23 D(16,5,8,9) -124.0765 -DE/DX = 0.0 ! ! D24 D(16,5,8,10) 119.6519 -DE/DX = 0.0 ! ! D25 D(16,5,8,18) 0.0031 -DE/DX = 0.0 ! ! D26 D(6,5,16,3) 87.8248 -DE/DX = 0.0 ! ! D27 D(6,5,16,17) -69.8713 -DE/DX = 0.0 ! ! D28 D(6,5,16,20) -173.3028 -DE/DX = 0.0 ! ! D29 D(7,5,16,3) -156.8337 -DE/DX = 0.0 ! ! D30 D(7,5,16,17) 45.4702 -DE/DX = 0.0 ! ! D31 D(7,5,16,20) -57.9613 -DE/DX = 0.0 ! ! D32 D(8,5,16,3) -32.8805 -DE/DX = 0.0 ! ! D33 D(8,5,16,17) 169.4233 -DE/DX = 0.0 ! ! D34 D(8,5,16,20) 65.9918 -DE/DX = 0.0 ! ! D35 D(5,8,18,1) 32.8739 -DE/DX = 0.0 ! ! D36 D(5,8,18,19) -169.4066 -DE/DX = 0.0 ! ! D37 D(5,8,18,22) -65.9922 -DE/DX = 0.0 ! ! D38 D(9,8,18,1) 156.8346 -DE/DX = 0.0 ! ! D39 D(9,8,18,19) -45.4458 -DE/DX = 0.0 ! ! D40 D(9,8,18,22) 57.9686 -DE/DX = 0.0 ! ! D41 D(10,8,18,1) -87.8183 -DE/DX = 0.0 ! ! D42 D(10,8,18,19) 69.9013 -DE/DX = 0.0 ! ! D43 D(10,8,18,22) 173.3157 -DE/DX = 0.0 ! ! D44 D(13,11,12,14) 178.9523 -DE/DX = 0.0 ! ! D45 D(13,11,12,20) -0.9188 -DE/DX = 0.0 ! ! D46 D(12,11,13,15) -178.9669 -DE/DX = 0.0 ! ! D47 D(12,11,13,22) 0.916 -DE/DX = 0.0 ! ! D48 D(11,12,20,16) -111.1101 -DE/DX = 0.0 ! ! D49 D(11,12,20,21) 153.6414 -DE/DX = 0.0 ! ! D50 D(11,12,20,22) 0.5682 -DE/DX = 0.0 ! ! D51 D(14,12,20,16) 69.0531 -DE/DX = 0.0 ! ! D52 D(14,12,20,21) -26.1954 -DE/DX = 0.0 ! ! D53 D(14,12,20,22) -179.2686 -DE/DX = 0.0 ! ! D54 D(11,13,22,18) 111.114 -DE/DX = 0.0 ! ! D55 D(11,13,22,20) -0.5606 -DE/DX = 0.0 ! ! D56 D(11,13,22,23) -153.6251 -DE/DX = 0.0 ! ! D57 D(15,13,22,18) -69.0343 -DE/DX = 0.0 ! ! D58 D(15,13,22,20) 179.2911 -DE/DX = 0.0 ! ! D59 D(15,13,22,23) 26.2266 -DE/DX = 0.0 ! ! D60 D(3,16,20,12) 170.6921 -DE/DX = 0.0 ! ! D61 D(3,16,20,21) -68.4837 -DE/DX = 0.0 ! ! D62 D(3,16,20,22) 59.3723 -DE/DX = 0.0 ! ! D63 D(5,16,20,12) 49.9264 -DE/DX = 0.0 ! ! D64 D(5,16,20,21) 170.7507 -DE/DX = 0.0 ! ! D65 D(5,16,20,22) -61.3933 -DE/DX = 0.0 ! ! D66 D(17,16,20,12) -68.0647 -DE/DX = 0.0 ! ! D67 D(17,16,20,21) 52.7596 -DE/DX = 0.0 ! ! D68 D(17,16,20,22) -179.3844 -DE/DX = 0.0 ! ! D69 D(1,18,22,13) -170.6813 -DE/DX = 0.0 ! ! D70 D(1,18,22,20) -59.3625 -DE/DX = 0.0 ! ! D71 D(1,18,22,23) 68.4936 -DE/DX = 0.0 ! ! D72 D(8,18,22,13) -49.916 -DE/DX = 0.0 ! ! D73 D(8,18,22,20) 61.4028 -DE/DX = 0.0 ! ! D74 D(8,18,22,23) -170.741 -DE/DX = 0.0 ! ! D75 D(19,18,22,13) 68.0754 -DE/DX = 0.0 ! ! D76 D(19,18,22,20) 179.3942 -DE/DX = 0.0 ! ! D77 D(19,18,22,23) -52.7496 -DE/DX = 0.0 ! ! D78 D(12,20,22,13) -0.0045 -DE/DX = 0.0 ! ! D79 D(12,20,22,18) -106.1671 -DE/DX = 0.0 ! ! D80 D(12,20,22,23) 151.136 -DE/DX = 0.0 ! ! D81 D(16,20,22,13) 106.1571 -DE/DX = 0.0 ! ! D82 D(16,20,22,18) -0.0056 -DE/DX = 0.0 ! ! D83 D(16,20,22,23) -102.7025 -DE/DX = 0.0 ! ! D84 D(21,20,22,13) -151.1539 -DE/DX = 0.0 ! ! D85 D(21,20,22,18) 102.6834 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -0.0134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090284 2.261114 -0.702397 2 1 0 -5.250218 3.237052 -1.182858 3 6 0 -4.361773 2.169295 0.485761 4 1 0 -3.941650 3.072138 0.951862 5 6 0 -4.399062 -0.322948 0.389685 6 1 0 -3.334952 -0.603110 0.150068 7 1 0 -4.807330 -1.152951 1.028396 8 6 0 -5.192945 -0.222871 -0.905091 9 1 0 -6.002646 -1.002307 -0.921391 10 1 0 -4.514227 -0.454266 -1.773464 11 8 0 -7.535870 -0.949139 1.370282 12 6 0 -6.685515 -0.240943 2.243454 13 6 0 -7.874585 -0.091295 0.304241 14 8 0 -6.314575 -0.843680 3.237849 15 8 0 -8.628979 -0.552445 -0.537150 16 6 0 -4.359221 0.950089 1.162464 17 1 0 -3.954164 0.879042 2.185132 18 6 0 -5.773167 1.128322 -1.143753 19 1 0 -6.501081 1.200079 -1.968344 20 6 0 -6.455392 1.123823 1.696613 21 1 0 -6.209251 1.953006 2.364146 22 6 0 -7.190979 1.216435 0.497079 23 1 0 -7.614533 2.129902 0.072928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099490 0.000000 3 C 1.396739 2.171113 0.000000 4 H 2.171103 2.509298 1.099490 0.000000 5 C 2.889257 3.983837 2.494373 3.471581 0.000000 6 H 3.465785 4.493527 2.975446 3.810302 1.126160 7 H 3.838170 4.935375 3.395628 4.313541 1.124073 8 C 2.494355 3.471528 2.889252 3.983854 1.522074 9 H 3.395627 4.313546 3.838177 4.935370 2.179893 10 H 2.975284 3.810030 3.465604 4.493414 2.170189 11 O 4.536807 5.409891 4.536728 5.409636 3.345632 12 C 4.181279 5.088826 3.781338 4.491493 2.944665 13 C 3.781465 4.491844 4.181276 5.088683 3.484283 14 O 5.163736 6.109655 4.523875 5.117630 3.471655 15 O 4.523912 5.117934 5.163648 6.109485 4.336346 16 C 2.393939 3.394792 1.394416 2.172972 1.489764 17 H 3.396868 4.310838 2.172270 2.516104 2.205978 18 C 1.394397 2.172958 2.393946 3.394772 2.519084 19 H 2.172272 2.516129 3.396860 4.310788 3.506908 20 C 2.985330 3.769554 2.634846 3.266417 2.833673 21 H 3.278826 3.892269 2.643536 2.896379 3.515002 22 C 2.634961 3.266747 2.985378 3.769430 3.189990 23 H 2.643895 2.897027 3.279091 3.892352 4.056608 6 7 8 9 10 6 H 0.000000 7 H 1.800467 0.000000 8 C 2.170271 2.179935 0.000000 9 H 2.902408 2.291974 1.124011 0.000000 10 H 2.261154 2.902497 1.126176 1.800491 0.000000 11 O 4.388208 2.757419 3.345756 2.757783 4.388435 12 C 3.967329 2.415720 3.484455 3.325993 4.571174 13 C 4.570994 3.325593 2.944655 2.415838 3.967444 14 O 4.297722 2.692419 4.336751 4.173936 5.339115 15 O 5.338685 4.173313 3.471358 2.692144 4.297592 16 C 2.118136 2.154426 2.519070 3.294715 3.258207 17 H 2.592620 2.488960 3.506888 4.169681 4.214482 18 C 3.258331 3.294735 1.489745 2.154457 2.118030 19 H 4.214681 4.169652 2.206018 2.488986 2.592765 20 C 3.887318 2.889000 3.190019 3.402845 4.277840 21 H 4.438181 3.660133 4.056504 4.423947 5.078176 22 C 4.277862 3.402657 2.833695 2.889119 3.887366 23 H 5.078397 4.423849 3.515132 3.660271 4.438354 11 12 13 14 15 11 O 0.000000 12 C 1.409636 0.000000 13 C 1.409634 2.279655 0.000000 14 O 2.233940 1.220536 3.406724 0.000000 15 O 2.233954 3.406735 1.220536 4.437555 0.000000 16 C 3.706933 2.828205 3.765476 3.368715 4.834990 17 H 4.103029 2.952635 4.455222 3.106047 5.595879 18 C 3.707201 3.765693 2.828447 4.835323 3.368770 19 H 4.103213 4.455312 2.952762 5.596087 3.106060 20 C 2.360317 1.488147 2.330090 2.503259 3.538934 21 H 3.342174 2.248290 3.345999 2.931877 4.533198 22 C 2.360327 2.330080 1.488174 3.538924 2.503279 23 H 3.342127 3.345918 2.248299 4.533079 2.931941 16 17 18 19 20 16 C 0.000000 17 H 1.102256 0.000000 18 C 2.711023 3.801629 0.000000 19 H 3.801581 4.882747 1.102252 0.000000 20 C 2.170122 2.560217 2.921152 3.666035 0.000000 21 H 2.423322 2.504169 3.629824 4.407100 1.092579 22 C 2.921050 3.666106 2.170319 2.560183 1.410159 23 H 3.629890 4.407308 2.423656 2.504224 2.234314 21 22 23 21 H 0.000000 22 C 2.234338 0.000000 23 H 2.693658 1.092577 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 -2.306655 0.698055 -0.663371 2 1 0 -2.915231 1.254168 -1.390867 3 6 0 -2.306460 -0.698684 -0.663200 4 1 0 -2.914675 -1.255130 -1.390744 5 6 0 -0.965297 -0.760897 1.439015 6 1 0 -1.691983 -1.130504 2.215902 7 1 0 0.045665 -1.145667 1.744704 8 6 0 -0.965519 0.761178 1.438813 9 1 0 0.045230 1.146308 1.744530 10 1 0 -1.692497 1.130650 2.215515 11 8 0 2.077105 0.000156 0.273751 12 6 0 1.424976 -1.139748 -0.238518 13 6 0 1.424814 1.139907 -0.238645 14 8 0 1.885876 -2.218638 0.098048 15 8 0 1.885369 2.218917 0.098007 16 6 0 -1.370203 -1.355582 0.134485 17 1 0 -1.211451 -2.441462 0.031375 18 6 0 -1.370657 1.355440 0.134184 19 1 0 -1.211987 2.441285 0.030618 20 6 0 0.291941 -0.705143 -1.099872 21 1 0 -0.066370 -1.347013 -1.908169 22 6 0 0.291866 0.705016 -1.100017 23 1 0 -0.066334 1.346645 -1.908552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200765 0.8810264 0.6755131 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55558 -1.45666 -1.44457 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83226 -0.81029 -0.67968 -0.66425 -0.65440 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58327 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54274 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45536 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36668 -0.34276 Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148993 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148946 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859926 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151546 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897093 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892473 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897102 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264548 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677279 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.677279 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.263274 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263282 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080681 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861885 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080615 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861875 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205196 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829390 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.205270 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829389 Mulliken charges: 1 1 C -0.148993 2 H 0.140078 3 C -0.148946 4 H 0.140074 5 C -0.151546 6 H 0.102907 7 H 0.107505 8 C -0.151542 9 H 0.107527 10 H 0.102898 11 O -0.264548 12 C 0.322721 13 C 0.322721 14 O -0.263274 15 O -0.263282 16 C -0.080681 17 H 0.138115 18 C -0.080615 19 H 0.138125 20 C -0.205196 21 H 0.170610 22 C -0.205270 23 H 0.170611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008915 3 C -0.008871 5 C 0.058866 8 C 0.058883 11 O -0.264548 12 C 0.322721 13 C 0.322721 14 O -0.263274 15 O -0.263282 16 C 0.057434 18 C 0.057510 20 C -0.034586 22 C -0.034659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0005 Z= -1.7787 Tot= 5.5640 N-N= 4.705730175560D+02 E-N=-8.432972460050D+02 KE=-4.715074974651D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RAM1|ZDO|C10H10O3|RP2513|21-Jan-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-5.0902838177,2.2611142383,-0.7023967058|H,-5.25021821 64,3.2370523129,-1.1828582557|C,-4.361772565,2.169294939,0.4857614074| H,-3.9416503546,3.072137842,0.9518619648|C,-4.3990616201,-0.3229477265 ,0.3896852703|H,-3.334952297,-0.6031096464,0.1500683704|H,-4.807329772 2,-1.1529508325,1.0283960842|C,-5.1929448164,-0.2228710976,-0.90509070 94|H,-6.0026461177,-1.002306668,-0.921391412|H,-4.514226748,-0.4542662 549,-1.7734635322|O,-7.5358702237,-0.9491387501,1.3702819446|C,-6.6855 154061,-0.2409434976,2.243454061|C,-7.8745849887,-0.091294704,0.304241 2871|O,-6.314575487,-0.8436803332,3.2378487165|O,-8.6289789064,-0.5524 44654,-0.5371499618|C,-4.3592214446,0.9500893732,1.1624637274|H,-3.954 1636853,0.8790416956,2.1851315169|C,-5.7731667315,1.1283222643,-1.1437 53081|H,-6.5010811188,1.2000793519,-1.9683444141|C,-6.4553916133,1.123 8234361,1.6966129866|H,-6.2092505081,1.9530055393,2.3641455529|C,-7.19 09794919,1.2164354454,0.4970786541|H,-7.6145334494,2.1299023967,0.0729 278875||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=7.946e-0 09|RMSF=1.450e-005|Dipole=1.2179438,1.711947,-0.6146771|PG=C01 [X(C10H 10O3)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:17:54 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.0902838177,2.2611142383,-0.7023967058 H,0,-5.2502182164,3.2370523129,-1.1828582557 C,0,-4.361772565,2.169294939,0.4857614074 H,0,-3.9416503546,3.072137842,0.9518619648 C,0,-4.3990616201,-0.3229477265,0.3896852703 H,0,-3.334952297,-0.6031096464,0.1500683704 H,0,-4.8073297722,-1.1529508325,1.0283960842 C,0,-5.1929448164,-0.2228710976,-0.9050907094 H,0,-6.0026461177,-1.002306668,-0.921391412 H,0,-4.514226748,-0.4542662549,-1.7734635322 O,0,-7.5358702237,-0.9491387501,1.3702819446 C,0,-6.6855154061,-0.2409434976,2.243454061 C,0,-7.8745849887,-0.091294704,0.3042412871 O,0,-6.314575487,-0.8436803332,3.2378487165 O,0,-8.6289789064,-0.552444654,-0.5371499618 C,0,-4.3592214446,0.9500893732,1.1624637274 H,0,-3.9541636853,0.8790416956,2.1851315169 C,0,-5.7731667315,1.1283222643,-1.143753081 H,0,-6.5010811188,1.2000793519,-1.9683444141 C,0,-6.4553916133,1.1238234361,1.6966129866 H,0,-6.2092505081,1.9530055393,2.3641455529 C,0,-7.1909794919,1.2164354454,0.4970786541 H,0,-7.6145334494,2.1299023967,0.0729278875 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,16) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1262 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1241 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5221 calculate D2E/DX2 analytically ! ! R9 R(5,16) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.124 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(8,18) 1.4897 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4096 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4096 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.2205 calculate D2E/DX2 analytically ! ! R16 R(12,20) 1.4881 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.2205 calculate D2E/DX2 analytically ! ! R18 R(13,22) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1023 calculate D2E/DX2 analytically ! ! R20 R(16,20) 2.1701 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1023 calculate D2E/DX2 analytically ! ! R22 R(18,22) 2.1703 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4102 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3945 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.7669 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 118.1177 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3935 calculate D2E/DX2 analytically ! ! A5 A(1,3,16) 118.1159 calculate D2E/DX2 analytically ! ! A6 A(4,3,16) 120.7666 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 106.284 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.1595 calculate D2E/DX2 analytically ! ! A9 A(6,5,16) 107.3187 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0272 calculate D2E/DX2 analytically ! ! A11 A(7,5,16) 110.239 calculate D2E/DX2 analytically ! ! A12 A(8,5,16) 113.5172 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.0275 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.1522 calculate D2E/DX2 analytically ! ! A15 A(5,8,18) 113.5193 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.2891 calculate D2E/DX2 analytically ! ! A17 A(9,8,18) 110.2464 calculate D2E/DX2 analytically ! ! A18 A(10,8,18) 107.311 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.9183 calculate D2E/DX2 analytically ! ! A20 A(11,12,14) 116.0975 calculate D2E/DX2 analytically ! ! A21 A(11,12,20) 109.0509 calculate D2E/DX2 analytically ! ! A22 A(14,12,20) 134.8514 calculate D2E/DX2 analytically ! ! A23 A(11,13,15) 116.0988 calculate D2E/DX2 analytically ! ! A24 A(11,13,22) 109.0502 calculate D2E/DX2 analytically ! ! A25 A(15,13,22) 134.8508 calculate D2E/DX2 analytically ! ! A26 A(3,16,5) 119.694 calculate D2E/DX2 analytically ! ! A27 A(3,16,17) 120.4831 calculate D2E/DX2 analytically ! ! A28 A(3,16,20) 92.7331 calculate D2E/DX2 analytically ! ! A29 A(5,16,17) 115.8501 calculate D2E/DX2 analytically ! ! A30 A(5,16,20) 99.8028 calculate D2E/DX2 analytically ! ! A31 A(17,16,20) 97.5709 calculate D2E/DX2 analytically ! ! A32 A(1,18,8) 119.6952 calculate D2E/DX2 analytically ! ! A33 A(1,18,19) 120.4852 calculate D2E/DX2 analytically ! ! A34 A(1,18,22) 92.731 calculate D2E/DX2 analytically ! ! A35 A(8,18,19) 115.8553 calculate D2E/DX2 analytically ! ! A36 A(8,18,22) 99.7959 calculate D2E/DX2 analytically ! ! A37 A(19,18,22) 97.5579 calculate D2E/DX2 analytically ! ! A38 A(12,20,16) 99.5783 calculate D2E/DX2 analytically ! ! A39 A(12,20,21) 120.4196 calculate D2E/DX2 analytically ! ! A40 A(12,20,22) 106.9864 calculate D2E/DX2 analytically ! ! A41 A(16,20,21) 89.6294 calculate D2E/DX2 analytically ! ! A42 A(16,20,22) 107.4421 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 125.9719 calculate D2E/DX2 analytically ! ! A44 A(13,22,18) 99.5811 calculate D2E/DX2 analytically ! ! A45 A(13,22,20) 106.9856 calculate D2E/DX2 analytically ! ! A46 A(13,22,23) 120.4184 calculate D2E/DX2 analytically ! ! A47 A(18,22,20) 107.438 calculate D2E/DX2 analytically ! ! A48 A(18,22,23) 89.6387 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 125.9696 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0168 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,16) 170.3434 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,4) -170.3301 calculate D2E/DX2 analytically ! ! D4 D(18,1,3,16) -0.0035 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,8) 155.3372 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,19) -1.3395 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,22) -101.7607 calculate D2E/DX2 analytically ! ! D8 D(3,1,18,8) -34.3535 calculate D2E/DX2 analytically ! ! D9 D(3,1,18,19) 168.9699 calculate D2E/DX2 analytically ! ! D10 D(3,1,18,22) 68.5487 calculate D2E/DX2 analytically ! ! D11 D(1,3,16,5) 34.3605 calculate D2E/DX2 analytically ! ! D12 D(1,3,16,17) -168.988 calculate D2E/DX2 analytically ! ! D13 D(1,3,16,20) -68.5507 calculate D2E/DX2 analytically ! ! D14 D(4,3,16,5) -155.3505 calculate D2E/DX2 analytically ! ! D15 D(4,3,16,17) 1.301 calculate D2E/DX2 analytically ! ! D16 D(4,3,16,20) 101.7383 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 116.2611 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -0.0104 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,18) -119.6592 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -0.0083 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -116.2799 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,18) 124.0713 calculate D2E/DX2 analytically ! ! D23 D(16,5,8,9) -124.0765 calculate D2E/DX2 analytically ! ! D24 D(16,5,8,10) 119.6519 calculate D2E/DX2 analytically ! ! D25 D(16,5,8,18) 0.0031 calculate D2E/DX2 analytically ! ! D26 D(6,5,16,3) 87.8248 calculate D2E/DX2 analytically ! ! D27 D(6,5,16,17) -69.8713 calculate D2E/DX2 analytically ! ! D28 D(6,5,16,20) -173.3028 calculate D2E/DX2 analytically ! ! D29 D(7,5,16,3) -156.8337 calculate D2E/DX2 analytically ! ! D30 D(7,5,16,17) 45.4702 calculate D2E/DX2 analytically ! ! D31 D(7,5,16,20) -57.9613 calculate D2E/DX2 analytically ! ! D32 D(8,5,16,3) -32.8805 calculate D2E/DX2 analytically ! ! D33 D(8,5,16,17) 169.4233 calculate D2E/DX2 analytically ! ! D34 D(8,5,16,20) 65.9918 calculate D2E/DX2 analytically ! ! D35 D(5,8,18,1) 32.8739 calculate D2E/DX2 analytically ! ! D36 D(5,8,18,19) -169.4066 calculate D2E/DX2 analytically ! ! D37 D(5,8,18,22) -65.9922 calculate D2E/DX2 analytically ! ! D38 D(9,8,18,1) 156.8346 calculate D2E/DX2 analytically ! ! D39 D(9,8,18,19) -45.4458 calculate D2E/DX2 analytically ! ! D40 D(9,8,18,22) 57.9686 calculate D2E/DX2 analytically ! ! D41 D(10,8,18,1) -87.8183 calculate D2E/DX2 analytically ! ! D42 D(10,8,18,19) 69.9013 calculate D2E/DX2 analytically ! ! D43 D(10,8,18,22) 173.3157 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,14) 178.9523 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,20) -0.9188 calculate D2E/DX2 analytically ! ! D46 D(12,11,13,15) -178.9669 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,22) 0.916 calculate D2E/DX2 analytically ! ! D48 D(11,12,20,16) -111.1101 calculate D2E/DX2 analytically ! ! D49 D(11,12,20,21) 153.6414 calculate D2E/DX2 analytically ! ! D50 D(11,12,20,22) 0.5682 calculate D2E/DX2 analytically ! ! D51 D(14,12,20,16) 69.0531 calculate D2E/DX2 analytically ! ! D52 D(14,12,20,21) -26.1954 calculate D2E/DX2 analytically ! ! D53 D(14,12,20,22) -179.2686 calculate D2E/DX2 analytically ! ! D54 D(11,13,22,18) 111.114 calculate D2E/DX2 analytically ! ! D55 D(11,13,22,20) -0.5606 calculate D2E/DX2 analytically ! ! D56 D(11,13,22,23) -153.6251 calculate D2E/DX2 analytically ! ! D57 D(15,13,22,18) -69.0343 calculate D2E/DX2 analytically ! ! D58 D(15,13,22,20) 179.2911 calculate D2E/DX2 analytically ! ! D59 D(15,13,22,23) 26.2266 calculate D2E/DX2 analytically ! ! D60 D(3,16,20,12) 170.6921 calculate D2E/DX2 analytically ! ! D61 D(3,16,20,21) -68.4837 calculate D2E/DX2 analytically ! ! D62 D(3,16,20,22) 59.3723 calculate D2E/DX2 analytically ! ! D63 D(5,16,20,12) 49.9264 calculate D2E/DX2 analytically ! ! D64 D(5,16,20,21) 170.7507 calculate D2E/DX2 analytically ! ! D65 D(5,16,20,22) -61.3933 calculate D2E/DX2 analytically ! ! D66 D(17,16,20,12) -68.0647 calculate D2E/DX2 analytically ! ! D67 D(17,16,20,21) 52.7596 calculate D2E/DX2 analytically ! ! D68 D(17,16,20,22) -179.3844 calculate D2E/DX2 analytically ! ! D69 D(1,18,22,13) -170.6813 calculate D2E/DX2 analytically ! ! D70 D(1,18,22,20) -59.3625 calculate D2E/DX2 analytically ! ! D71 D(1,18,22,23) 68.4936 calculate D2E/DX2 analytically ! ! D72 D(8,18,22,13) -49.916 calculate D2E/DX2 analytically ! ! D73 D(8,18,22,20) 61.4028 calculate D2E/DX2 analytically ! ! D74 D(8,18,22,23) -170.741 calculate D2E/DX2 analytically ! ! D75 D(19,18,22,13) 68.0754 calculate D2E/DX2 analytically ! ! D76 D(19,18,22,20) 179.3942 calculate D2E/DX2 analytically ! ! D77 D(19,18,22,23) -52.7496 calculate D2E/DX2 analytically ! ! D78 D(12,20,22,13) -0.0045 calculate D2E/DX2 analytically ! ! D79 D(12,20,22,18) -106.1671 calculate D2E/DX2 analytically ! ! D80 D(12,20,22,23) 151.136 calculate D2E/DX2 analytically ! ! D81 D(16,20,22,13) 106.1571 calculate D2E/DX2 analytically ! ! D82 D(16,20,22,18) -0.0056 calculate D2E/DX2 analytically ! ! D83 D(16,20,22,23) -102.7025 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,13) -151.1539 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,18) 102.6834 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) -0.0134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090284 2.261114 -0.702397 2 1 0 -5.250218 3.237052 -1.182858 3 6 0 -4.361773 2.169295 0.485761 4 1 0 -3.941650 3.072138 0.951862 5 6 0 -4.399062 -0.322948 0.389685 6 1 0 -3.334952 -0.603110 0.150068 7 1 0 -4.807330 -1.152951 1.028396 8 6 0 -5.192945 -0.222871 -0.905091 9 1 0 -6.002646 -1.002307 -0.921391 10 1 0 -4.514227 -0.454266 -1.773464 11 8 0 -7.535870 -0.949139 1.370282 12 6 0 -6.685515 -0.240943 2.243454 13 6 0 -7.874585 -0.091295 0.304241 14 8 0 -6.314575 -0.843680 3.237849 15 8 0 -8.628979 -0.552445 -0.537150 16 6 0 -4.359221 0.950089 1.162464 17 1 0 -3.954164 0.879042 2.185132 18 6 0 -5.773167 1.128322 -1.143753 19 1 0 -6.501081 1.200079 -1.968344 20 6 0 -6.455392 1.123823 1.696613 21 1 0 -6.209251 1.953006 2.364146 22 6 0 -7.190979 1.216435 0.497079 23 1 0 -7.614533 2.129902 0.072928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099490 0.000000 3 C 1.396739 2.171113 0.000000 4 H 2.171103 2.509298 1.099490 0.000000 5 C 2.889257 3.983837 2.494373 3.471581 0.000000 6 H 3.465785 4.493527 2.975446 3.810302 1.126160 7 H 3.838170 4.935375 3.395628 4.313541 1.124073 8 C 2.494355 3.471528 2.889252 3.983854 1.522074 9 H 3.395627 4.313546 3.838177 4.935370 2.179893 10 H 2.975284 3.810030 3.465604 4.493414 2.170189 11 O 4.536807 5.409891 4.536728 5.409636 3.345632 12 C 4.181279 5.088826 3.781338 4.491493 2.944665 13 C 3.781465 4.491844 4.181276 5.088683 3.484283 14 O 5.163736 6.109655 4.523875 5.117630 3.471655 15 O 4.523912 5.117934 5.163648 6.109485 4.336346 16 C 2.393939 3.394792 1.394416 2.172972 1.489764 17 H 3.396868 4.310838 2.172270 2.516104 2.205978 18 C 1.394397 2.172958 2.393946 3.394772 2.519084 19 H 2.172272 2.516129 3.396860 4.310788 3.506908 20 C 2.985330 3.769554 2.634846 3.266417 2.833673 21 H 3.278826 3.892269 2.643536 2.896379 3.515002 22 C 2.634961 3.266747 2.985378 3.769430 3.189990 23 H 2.643895 2.897027 3.279091 3.892352 4.056608 6 7 8 9 10 6 H 0.000000 7 H 1.800467 0.000000 8 C 2.170271 2.179935 0.000000 9 H 2.902408 2.291974 1.124011 0.000000 10 H 2.261154 2.902497 1.126176 1.800491 0.000000 11 O 4.388208 2.757419 3.345756 2.757783 4.388435 12 C 3.967329 2.415720 3.484455 3.325993 4.571174 13 C 4.570994 3.325593 2.944655 2.415838 3.967444 14 O 4.297722 2.692419 4.336751 4.173936 5.339115 15 O 5.338685 4.173313 3.471358 2.692144 4.297592 16 C 2.118136 2.154426 2.519070 3.294715 3.258207 17 H 2.592620 2.488960 3.506888 4.169681 4.214482 18 C 3.258331 3.294735 1.489745 2.154457 2.118030 19 H 4.214681 4.169652 2.206018 2.488986 2.592765 20 C 3.887318 2.889000 3.190019 3.402845 4.277840 21 H 4.438181 3.660133 4.056504 4.423947 5.078176 22 C 4.277862 3.402657 2.833695 2.889119 3.887366 23 H 5.078397 4.423849 3.515132 3.660271 4.438354 11 12 13 14 15 11 O 0.000000 12 C 1.409636 0.000000 13 C 1.409634 2.279655 0.000000 14 O 2.233940 1.220536 3.406724 0.000000 15 O 2.233954 3.406735 1.220536 4.437555 0.000000 16 C 3.706933 2.828205 3.765476 3.368715 4.834990 17 H 4.103029 2.952635 4.455222 3.106047 5.595879 18 C 3.707201 3.765693 2.828447 4.835323 3.368770 19 H 4.103213 4.455312 2.952762 5.596087 3.106060 20 C 2.360317 1.488147 2.330090 2.503259 3.538934 21 H 3.342174 2.248290 3.345999 2.931877 4.533198 22 C 2.360327 2.330080 1.488174 3.538924 2.503279 23 H 3.342127 3.345918 2.248299 4.533079 2.931941 16 17 18 19 20 16 C 0.000000 17 H 1.102256 0.000000 18 C 2.711023 3.801629 0.000000 19 H 3.801581 4.882747 1.102252 0.000000 20 C 2.170122 2.560217 2.921152 3.666035 0.000000 21 H 2.423322 2.504169 3.629824 4.407100 1.092579 22 C 2.921050 3.666106 2.170319 2.560183 1.410159 23 H 3.629890 4.407308 2.423656 2.504224 2.234314 21 22 23 21 H 0.000000 22 C 2.234338 0.000000 23 H 2.693658 1.092577 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 -2.306655 0.698055 -0.663371 2 1 0 -2.915231 1.254168 -1.390867 3 6 0 -2.306460 -0.698684 -0.663200 4 1 0 -2.914675 -1.255130 -1.390744 5 6 0 -0.965297 -0.760897 1.439015 6 1 0 -1.691983 -1.130504 2.215902 7 1 0 0.045665 -1.145667 1.744704 8 6 0 -0.965519 0.761178 1.438813 9 1 0 0.045230 1.146308 1.744530 10 1 0 -1.692497 1.130650 2.215515 11 8 0 2.077105 0.000156 0.273751 12 6 0 1.424976 -1.139748 -0.238518 13 6 0 1.424814 1.139907 -0.238645 14 8 0 1.885876 -2.218638 0.098048 15 8 0 1.885369 2.218917 0.098007 16 6 0 -1.370203 -1.355582 0.134485 17 1 0 -1.211451 -2.441462 0.031375 18 6 0 -1.370657 1.355440 0.134184 19 1 0 -1.211987 2.441285 0.030618 20 6 0 0.291941 -0.705143 -1.099872 21 1 0 -0.066370 -1.347013 -1.908169 22 6 0 0.291866 0.705016 -1.100017 23 1 0 -0.066334 1.346645 -1.908552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200765 0.8810264 0.6755131 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5730175560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\endo attempt 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198181931E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.56D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55558 -1.45666 -1.44457 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83226 -0.81029 -0.67968 -0.66425 -0.65440 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58327 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54274 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45536 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36668 -0.34276 Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148993 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148946 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859926 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151546 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897093 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892473 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897102 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264548 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677279 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.677279 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.263274 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263282 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080681 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861885 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080615 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861875 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205196 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829390 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.205270 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829389 Mulliken charges: 1 1 C -0.148993 2 H 0.140078 3 C -0.148946 4 H 0.140074 5 C -0.151546 6 H 0.102907 7 H 0.107505 8 C -0.151542 9 H 0.107527 10 H 0.102898 11 O -0.264548 12 C 0.322721 13 C 0.322721 14 O -0.263274 15 O -0.263282 16 C -0.080681 17 H 0.138115 18 C -0.080615 19 H 0.138125 20 C -0.205196 21 H 0.170610 22 C -0.205270 23 H 0.170611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008915 3 C -0.008871 5 C 0.058866 8 C 0.058883 11 O -0.264548 12 C 0.322721 13 C 0.322721 14 O -0.263274 15 O -0.263282 16 C 0.057434 18 C 0.057510 20 C -0.034586 22 C -0.034659 APT charges: 1 1 C -0.157191 2 H 0.140642 3 C -0.157049 4 H 0.140638 5 C -0.063213 6 H 0.058151 7 H 0.057123 8 C -0.063268 9 H 0.057145 10 H 0.058149 11 O -0.819587 12 C 1.154960 13 C 1.154998 14 O -0.718147 15 O -0.718147 16 C -0.119275 17 H 0.098349 18 C -0.119030 19 H 0.098344 20 C -0.136172 21 H 0.094458 22 C -0.136359 23 H 0.094462 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016549 3 C -0.016410 5 C 0.052060 8 C 0.052027 11 O -0.819587 12 C 1.154960 13 C 1.154998 14 O -0.718147 15 O -0.718147 16 C -0.020926 18 C -0.020686 20 C -0.041714 22 C -0.041897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0005 Z= -1.7787 Tot= 5.5640 N-N= 4.705730175560D+02 E-N=-8.432972460118D+02 KE=-4.715074974556D+01 Exact polarizability: 112.806 -0.002 122.730 7.059 -0.001 70.268 Approx polarizability: 87.618 -0.003 117.859 8.094 -0.001 51.680 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.5053 -1.7049 -1.3317 -0.0047 0.2094 0.8180 Low frequencies --- 1.7256 60.8945 123.9304 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3153977 16.5293727 8.9777105 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.5053 60.8945 123.9304 Red. masses -- 7.0450 4.4896 7.1636 Frc consts -- 2.7402 0.0098 0.0648 IR Inten -- 96.6461 0.5535 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 3 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 4 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 5 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 6 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 7 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 8 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 9 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 10 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 11 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 12 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 13 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 14 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 15 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 16 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 17 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 18 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 19 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 20 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 23 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.2975 167.5160 218.9087 Red. masses -- 8.3716 14.3927 4.4498 Frc consts -- 0.0957 0.2380 0.1256 IR Inten -- 4.1509 0.3653 0.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 2 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 4 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 5 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 6 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 7 1 0.24 -0.01 -0.05 0.10 0.00 0.01 0.22 0.20 -0.16 8 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 9 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 10 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 11 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 12 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 13 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 14 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 15 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 16 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 17 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 18 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 19 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 20 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 22 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 23 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 7 8 9 A A A Frequencies -- 234.8992 258.0201 359.5505 Red. masses -- 3.8330 1.9087 3.0031 Frc consts -- 0.1246 0.0749 0.2287 IR Inten -- 3.3536 0.1303 2.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 2 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 3 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 5 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 6 1 -0.23 -0.01 0.05 0.41 -0.21 0.14 -0.33 -0.01 -0.12 7 1 -0.15 0.01 0.26 0.27 0.11 -0.29 -0.20 0.00 0.24 8 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 9 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 10 1 -0.23 0.01 0.05 -0.41 -0.21 -0.14 -0.33 0.01 -0.12 11 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 12 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 13 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 14 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 15 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 16 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 17 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 18 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 19 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 20 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 21 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 22 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 23 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6366 446.5914 500.8518 Red. masses -- 11.0339 7.0386 2.1245 Frc consts -- 0.9920 0.8271 0.3140 IR Inten -- 19.5765 0.0305 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 0.04 0.00 -0.06 -0.13 0.02 0.13 2 1 0.15 0.00 -0.13 0.14 -0.04 -0.18 -0.42 0.06 0.40 3 6 0.06 0.00 -0.06 -0.04 0.00 0.06 0.13 0.02 -0.13 4 1 0.15 0.00 -0.13 -0.14 -0.04 0.18 0.42 0.06 -0.40 5 6 0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 0.02 6 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 0.17 -0.01 0.16 7 1 0.06 0.01 -0.05 0.05 -0.03 0.05 0.08 0.04 -0.11 8 6 0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 -0.02 9 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 -0.08 0.04 0.11 10 1 0.10 0.01 0.08 -0.04 -0.14 0.04 -0.17 -0.01 -0.16 11 8 -0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 12 6 -0.13 -0.01 -0.12 -0.14 0.07 0.26 -0.01 0.02 0.04 13 6 -0.13 0.01 -0.12 0.14 0.07 -0.26 0.01 0.02 -0.04 14 8 0.31 0.28 0.25 -0.02 -0.01 -0.15 -0.02 -0.01 -0.03 15 8 0.31 -0.28 0.25 0.02 -0.01 0.15 0.02 -0.01 0.03 16 6 -0.04 -0.01 0.05 0.10 0.01 -0.05 -0.08 -0.03 0.07 17 1 -0.12 -0.03 0.10 0.02 -0.01 -0.05 -0.10 -0.03 0.08 18 6 -0.04 0.01 0.05 -0.10 0.01 0.05 0.08 -0.03 -0.07 19 1 -0.12 0.03 0.10 -0.02 -0.01 0.05 0.10 -0.03 -0.08 20 6 -0.16 -0.02 -0.10 -0.21 -0.02 0.29 0.00 -0.01 0.04 21 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 -0.02 -0.07 0.09 22 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 -0.01 -0.04 23 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 0.02 -0.07 -0.09 13 14 15 A A A Frequencies -- 554.9391 581.9570 601.5153 Red. masses -- 6.2287 5.5741 5.5645 Frc consts -- 1.1302 1.1123 1.1862 IR Inten -- 17.4668 0.4700 1.3419 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 2 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 3 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 4 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 5 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 6 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 7 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 8 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 9 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 10 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 11 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 12 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 13 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 14 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 15 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 16 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 17 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 18 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 19 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 20 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 21 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 22 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 23 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2566 698.0966 734.4828 Red. masses -- 6.7836 12.1771 6.0657 Frc consts -- 1.8170 3.4964 1.9280 IR Inten -- 9.2768 0.8721 4.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 3 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 4 1 0.06 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 5 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 6 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 7 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 8 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 9 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 10 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 11 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 12 6 -0.27 0.03 0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30 13 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 0.09 -0.06 -0.30 14 8 0.05 0.05 -0.08 -0.13 0.38 -0.07 0.09 -0.11 -0.02 15 8 0.05 -0.05 -0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02 16 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 17 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 18 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 19 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 20 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 21 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 22 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 23 1 0.29 0.08 -0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.5810 802.3799 819.8663 Red. masses -- 5.8254 1.1456 1.2138 Frc consts -- 2.0433 0.4346 0.4807 IR Inten -- 7.5783 72.0658 0.3662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 2 1 0.01 0.01 -0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 3 6 0.04 0.03 0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 4 1 -0.01 0.01 0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 5 6 0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 6 1 -0.05 0.02 -0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 7 1 -0.01 0.03 0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 8 6 -0.02 0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 9 1 0.01 0.03 -0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 10 1 0.05 0.02 0.06 0.06 0.03 0.03 0.32 0.26 0.24 11 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 -0.25 0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 13 6 0.25 0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 14 8 -0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.03 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 17 1 -0.19 -0.06 0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 18 6 -0.02 -0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 19 1 0.19 -0.06 -0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 20 6 0.02 -0.24 -0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 21 1 0.23 -0.22 -0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 6 -0.02 -0.24 0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 23 1 -0.24 -0.22 0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 22 23 24 A A A Frequencies -- 877.6358 891.9268 971.0725 Red. masses -- 1.5092 1.1532 1.4852 Frc consts -- 0.6849 0.5405 0.8251 IR Inten -- 1.2850 13.6413 1.0148 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 2 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 3 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 4 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 5 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 6 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 7 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 8 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 9 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 10 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 13 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 14 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 15 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 17 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 18 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 19 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 20 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 21 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 22 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 23 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 25 26 27 A A A Frequencies -- 976.7909 984.8561 996.8778 Red. masses -- 1.3221 1.4605 2.0530 Frc consts -- 0.7432 0.8346 1.2021 IR Inten -- 0.0538 2.7398 0.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 -0.07 0.07 -0.07 2 1 -0.20 0.00 0.13 -0.41 0.04 0.39 0.02 0.11 -0.11 3 6 0.02 -0.01 -0.05 -0.10 -0.01 0.09 0.07 0.07 0.07 4 1 -0.20 0.00 0.14 0.41 0.04 -0.39 -0.02 0.11 0.11 5 6 0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 0.05 -0.03 6 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 0.08 0.14 0.13 7 1 -0.04 -0.17 0.05 0.00 0.00 0.04 0.02 0.11 -0.18 8 6 0.03 0.03 0.03 -0.01 0.00 0.00 0.06 0.05 0.03 9 1 -0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 0.11 0.18 10 1 -0.03 -0.15 0.06 0.03 0.00 0.04 -0.08 0.14 -0.13 11 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 13 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 14 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 -0.02 -0.14 0.01 17 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 0.34 -0.05 -0.28 18 6 -0.07 0.04 0.03 -0.01 0.01 0.01 0.02 -0.14 -0.01 19 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 -0.34 -0.05 0.28 20 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 -0.01 0.04 21 1 0.26 0.17 -0.23 0.24 0.13 -0.22 0.29 0.11 -0.22 22 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 -0.01 -0.04 23 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 -0.28 0.11 0.22 28 29 30 A A A Frequencies -- 1059.1994 1063.8665 1069.0126 Red. masses -- 1.6386 2.0730 2.1173 Frc consts -- 1.0831 1.3824 1.4256 IR Inten -- 0.0536 1.9125 19.0142 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 2 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 3 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 4 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 5 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 6 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 7 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 8 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 9 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 10 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.04 0.02 11 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 12 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.03 -0.03 0.05 13 6 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 14 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 15 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 16 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 17 1 0.16 0.03 -0.17 0.31 0.08 0.41 0.06 0.00 -0.06 18 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 19 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 20 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 21 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 22 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 23 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9981 1099.6318 1101.8568 Red. masses -- 1.1699 5.2052 1.6995 Frc consts -- 0.8280 3.7084 1.2157 IR Inten -- 3.2432 2.8295 9.3974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 0.01 2 1 0.01 0.00 -0.01 -0.01 0.03 0.02 0.15 0.36 0.20 3 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 4 1 0.01 0.00 -0.01 -0.02 -0.03 0.02 -0.15 0.36 -0.20 5 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 0.01 0.10 6 1 -0.01 -0.11 -0.04 0.00 0.10 0.04 0.12 0.17 0.27 7 1 0.02 0.03 0.03 -0.01 0.00 -0.01 0.07 0.26 0.12 8 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 0.01 -0.10 9 1 0.02 -0.03 0.03 -0.01 0.00 -0.01 -0.07 0.26 -0.12 10 1 -0.01 0.11 -0.04 0.00 -0.10 0.04 -0.12 0.17 -0.27 11 8 0.02 0.00 0.01 0.24 0.00 0.18 0.00 -0.03 0.00 12 6 -0.03 0.00 0.00 0.01 -0.07 0.04 0.00 0.01 0.00 13 6 -0.03 0.00 0.00 0.01 0.07 0.04 0.00 0.01 0.00 14 8 -0.01 0.03 -0.01 0.07 -0.13 0.04 0.00 0.01 0.00 15 8 -0.01 -0.03 -0.01 0.07 0.13 0.04 0.00 0.01 0.00 16 6 0.01 0.01 -0.02 -0.01 -0.02 0.02 0.06 -0.08 -0.08 17 1 -0.13 -0.01 -0.04 0.16 0.00 0.09 -0.15 -0.11 -0.02 18 6 0.01 -0.01 -0.02 -0.01 0.02 0.02 -0.06 -0.08 0.08 19 1 -0.13 0.01 -0.04 0.16 0.00 0.09 0.15 -0.11 0.02 20 6 0.05 0.03 0.03 -0.23 -0.01 -0.20 0.04 0.02 -0.01 21 1 -0.32 0.56 -0.22 -0.36 0.22 -0.33 -0.11 -0.09 0.14 22 6 0.05 -0.03 0.03 -0.23 0.01 -0.20 -0.03 0.02 0.01 23 1 -0.32 -0.56 -0.22 -0.36 -0.22 -0.33 0.11 -0.09 -0.14 34 35 36 A A A Frequencies -- 1160.6559 1167.5242 1182.3661 Red. masses -- 1.1603 1.1564 1.2251 Frc consts -- 0.9209 0.9287 1.0091 IR Inten -- 1.3404 3.2375 0.6745 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 2 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 3 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 4 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 5 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 6 1 0.09 0.38 0.29 0.02 0.51 0.17 -0.05 -0.10 -0.12 7 1 -0.09 -0.35 -0.29 -0.07 -0.41 -0.08 0.02 0.08 -0.01 8 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 9 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 10 1 0.09 -0.39 0.29 -0.02 0.51 -0.17 -0.05 0.10 -0.12 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 17 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 18 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 19 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.06 -0.38 20 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 21 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 22 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 23 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 37 38 39 A A A Frequencies -- 1198.7037 1203.0976 1208.2746 Red. masses -- 1.4785 1.5010 2.0255 Frc consts -- 1.2516 1.2801 1.7422 IR Inten -- 92.1998 0.8595 162.6041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 3 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 4 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 5 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 6 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 7 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 8 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 9 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 10 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 11 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 12 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 13 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 14 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 15 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 16 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 17 1 -0.31 0.01 -0.47 0.11 -0.10 0.21 0.25 -0.01 0.42 18 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 19 1 0.31 0.01 0.47 0.11 0.10 0.21 -0.25 -0.01 -0.42 20 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 21 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 22 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 23 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7851 1304.0629 1335.9039 Red. masses -- 1.1072 2.6355 1.3208 Frc consts -- 1.0076 2.6406 1.3888 IR Inten -- 3.2003 0.0556 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 2 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 3 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 4 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 5 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 6 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 7 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 8 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 9 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 10 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 16 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 17 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 18 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 19 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 20 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 21 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 23 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5566 1401.6099 1409.4689 Red. masses -- 8.1512 1.1167 3.5032 Frc consts -- 9.2998 1.2925 4.1003 IR Inten -- 220.3791 5.3938 1.5260 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 2 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 3 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 4 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 5 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 6 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.18 7 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 8 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 9 1 -0.06 0.04 0.13 0.23 -0.24 -0.40 -0.05 0.27 -0.27 10 1 0.10 0.08 0.05 -0.35 -0.26 -0.19 -0.07 0.19 -0.18 11 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 17 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 18 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 19 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 20 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 22 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.2690 1442.4370 1470.6221 Red. masses -- 1.1210 2.2871 6.0530 Frc consts -- 1.3229 2.8037 7.7130 IR Inten -- 3.2482 2.8698 95.6061 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 2 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 3 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 4 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 5 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 6 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 7 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 8 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 9 1 -0.23 0.23 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 10 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 11 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 -0.02 0.06 -0.18 17 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 18 6 0.00 -0.01 0.00 0.02 -0.07 0.08 -0.02 -0.06 -0.18 19 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 21 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 23 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1438 1665.6738 1691.6977 Red. masses -- 4.5790 9.5871 8.3903 Frc consts -- 6.4327 15.6718 14.1474 IR Inten -- 1.9079 14.3423 17.1370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 2 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 3 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 4 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 5 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 6 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 7 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 8 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 9 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 10 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 17 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 18 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 19 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 20 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 21 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 22 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 23 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6600 2176.0287 2980.6598 Red. masses -- 13.1565 12.8709 1.0869 Frc consts -- 34.1409 35.9076 5.6896 IR Inten -- 632.3133 202.3781 0.0423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 6 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 7 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 9 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 10 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 11 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 13 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 14 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 15 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 20 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 22 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3391 3071.8267 3073.0824 Red. masses -- 1.0939 1.0479 1.0516 Frc consts -- 5.8136 5.8258 5.8515 IR Inten -- 17.1101 11.6765 4.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 0.00 -0.02 -0.02 0.02 -0.04 0.01 -0.03 0.03 6 1 -0.34 -0.19 0.39 -0.32 -0.14 0.32 0.28 0.13 -0.28 7 1 -0.38 0.16 -0.14 0.54 -0.19 0.14 -0.45 0.16 -0.12 8 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 9 1 -0.38 -0.16 -0.14 0.46 0.17 0.12 0.53 0.19 0.14 10 1 -0.34 0.19 0.39 -0.27 0.12 0.27 -0.33 0.15 0.33 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1743 3166.3420 3186.6425 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4457 IR Inten -- 57.7069 4.6753 32.5332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 2 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 0.39 -0.35 0.46 3 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.03 0.04 4 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 -0.39 -0.35 -0.46 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 17 1 -0.10 0.69 0.07 -0.10 0.67 0.07 0.02 -0.11 -0.01 18 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.01 0.00 19 1 0.10 0.68 -0.07 -0.10 -0.69 0.07 -0.02 -0.11 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8444 3224.5122 3230.6089 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6197 6.6847 IR Inten -- 59.2390 46.2870 82.8322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 21 1 -0.01 -0.02 -0.02 0.24 0.41 0.52 -0.23 -0.41 -0.52 22 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 23 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 -0.23 0.41 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.203332048.453032671.65984 X 1.00000 0.00000 0.00256 Y 0.00000 1.00000 0.00000 Z -0.00256 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22008 0.88103 0.67551 1 imaginary frequencies ignored. Zero-point vibrational energy 486512.1 (Joules/Mol) 116.27918 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.61 178.31 200.42 241.02 314.96 (Kelvin) 337.97 371.23 517.31 562.04 642.54 720.61 798.43 837.31 865.45 970.10 1004.40 1056.76 1110.13 1154.44 1179.60 1262.72 1283.28 1397.15 1405.38 1416.99 1434.28 1523.95 1530.66 1538.07 1576.89 1582.12 1585.32 1669.92 1679.80 1701.16 1724.67 1730.99 1738.44 1788.09 1876.25 1922.07 2002.14 2016.60 2027.91 2036.25 2075.34 2115.89 2221.68 2396.53 2433.97 3019.50 3130.82 4288.50 4321.13 4419.67 4421.47 4553.97 4555.65 4584.86 4599.54 4639.35 4648.12 Zero-point correction= 0.185303 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149542 Sum of electronic and zero-point Energies= 0.134883 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.240 98.298 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.278 26.389 Vibration 1 0.597 1.973 4.428 Vibration 2 0.610 1.929 3.038 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.787 1.841 Vibration 7 0.667 1.749 1.675 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164332D-68 -68.784278 -158.381653 Total V=0 0.281094D+17 16.448852 37.874881 Vib (Bot) 0.172760D-82 -82.762558 -190.567831 Vib (Bot) 1 0.339080D+01 0.530303 1.221067 Vib (Bot) 2 0.164745D+01 0.216811 0.499226 Vib (Bot) 3 0.146000D+01 0.164352 0.378435 Vib (Bot) 4 0.120399D+01 0.080624 0.185644 Vib (Bot) 5 0.904003D+00 -0.043830 -0.100923 Vib (Bot) 6 0.836667D+00 -0.077447 -0.178329 Vib (Bot) 7 0.753508D+00 -0.122912 -0.283016 Vib (Bot) 8 0.509930D+00 -0.292490 -0.673482 Vib (Bot) 9 0.459377D+00 -0.337831 -0.777885 Vib (Bot) 10 0.385052D+00 -0.414481 -0.954378 Vib (Bot) 11 0.327899D+00 -0.484260 -1.115050 Vib (Bot) 12 0.281450D+00 -0.550599 -1.267800 Vib (Bot) 13 0.261331D+00 -0.582809 -1.341968 Vib (Bot) 14 0.247852D+00 -0.605807 -1.394922 Vib (V=0) 0.295510D+03 2.470572 5.688703 Vib (V=0) 1 0.392747D+01 0.594113 1.367995 Vib (V=0) 2 0.222165D+01 0.346675 0.798250 Vib (V=0) 3 0.204324D+01 0.310320 0.714538 Vib (V=0) 4 0.180369D+01 0.256161 0.589833 Vib (V=0) 5 0.153306D+01 0.185560 0.427268 Vib (V=0) 6 0.147469D+01 0.168699 0.388445 Vib (V=0) 7 0.140431D+01 0.147463 0.339545 Vib (V=0) 8 0.121416D+01 0.084277 0.194055 Vib (V=0) 9 0.117899D+01 0.071510 0.164658 Vib (V=0) 10 0.113108D+01 0.053494 0.123175 Vib (V=0) 11 0.109793D+01 0.040574 0.093425 Vib (V=0) 12 0.107377D+01 0.030912 0.071178 Vib (V=0) 13 0.106418D+01 0.027013 0.062200 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101851D+07 6.007964 13.833848 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017686 0.000016328 0.000006701 2 1 0.000002316 -0.000001927 -0.000003016 3 6 -0.000024430 0.000009395 -0.000004469 4 1 0.000015786 -0.000004995 -0.000006879 5 6 -0.000013610 -0.000024229 0.000022055 6 1 -0.000000625 0.000002461 -0.000003449 7 1 0.000014510 0.000013140 -0.000026779 8 6 0.000034506 -0.000008418 -0.000014423 9 1 0.000004238 -0.000006136 -0.000002932 10 1 -0.000006059 -0.000007708 -0.000000828 11 8 -0.000003396 -0.000006729 -0.000000455 12 6 -0.000020408 -0.000014489 0.000017627 13 6 0.000002675 0.000001969 -0.000001317 14 8 0.000000726 -0.000000817 0.000006812 15 8 -0.000012882 0.000002246 0.000004006 16 6 -0.000005189 0.000002172 -0.000003796 17 1 -0.000012876 0.000009605 0.000003193 18 6 -0.000042046 0.000002708 0.000039516 19 1 0.000002527 0.000006130 0.000001042 20 6 0.000043267 0.000017367 -0.000013968 21 1 -0.000011212 -0.000005193 0.000014926 22 6 0.000020024 0.000003909 -0.000023805 23 1 -0.000005525 -0.000006789 -0.000009762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043267 RMS 0.000014503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030189 RMS 0.000007168 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06897 0.00192 0.00419 0.00812 0.00833 Eigenvalues --- 0.01158 0.01210 0.01268 0.01803 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03330 0.03390 Eigenvalues --- 0.03488 0.03513 0.03672 0.03787 0.03817 Eigenvalues --- 0.03884 0.04445 0.04966 0.04988 0.06278 Eigenvalues --- 0.06522 0.07151 0.07720 0.07986 0.08415 Eigenvalues --- 0.09243 0.11053 0.11084 0.11591 0.12021 Eigenvalues --- 0.13308 0.14382 0.16822 0.17317 0.25817 Eigenvalues --- 0.30816 0.31427 0.31611 0.32105 0.33627 Eigenvalues --- 0.34302 0.35233 0.35279 0.35699 0.36325 Eigenvalues --- 0.37294 0.38078 0.38881 0.39482 0.40226 Eigenvalues --- 0.40626 0.43484 0.50260 0.53250 0.60941 Eigenvalues --- 0.67504 1.17544 1.18485 Eigenvectors required to have negative eigenvalues: R20 R22 R24 D84 D80 1 -0.56841 -0.56828 0.14913 0.13626 -0.13625 R5 R3 R2 D11 D8 1 0.13105 0.13102 -0.12992 0.11396 -0.11395 Angle between quadratic step and forces= 69.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019814 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63945 -0.00002 0.00000 0.00004 0.00004 2.63950 R3 2.63503 0.00001 0.00000 -0.00004 -0.00004 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63506 0.00000 0.00000 -0.00007 -0.00007 2.63499 R6 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R7 2.12419 -0.00003 0.00000 -0.00010 -0.00010 2.12409 R8 2.87630 -0.00001 0.00000 0.00001 0.00001 2.87632 R9 2.81525 0.00001 0.00000 0.00000 0.00000 2.81524 R10 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R11 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12815 R12 2.81521 0.00002 0.00000 0.00003 0.00003 2.81524 R13 2.66383 0.00000 0.00000 0.00000 0.00000 2.66382 R14 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 R15 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 R16 2.81219 0.00003 0.00000 0.00008 0.00008 2.81227 R17 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R18 2.81224 0.00001 0.00000 0.00003 0.00003 2.81227 R19 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R20 4.10094 0.00000 0.00000 0.00052 0.00052 4.10145 R21 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R22 4.10131 -0.00002 0.00000 0.00014 0.00014 4.10145 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R24 2.66481 0.00002 0.00000 -0.00009 -0.00009 2.66472 R25 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A1 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A2 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A3 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 A4 2.10126 0.00000 0.00000 0.00002 0.00002 2.10129 A5 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A6 2.10777 0.00000 0.00000 0.00002 0.00002 2.10780 A7 1.85501 0.00000 0.00000 0.00003 0.00003 1.85503 A8 1.90519 0.00000 0.00000 -0.00005 -0.00005 1.90514 A9 1.87307 0.00000 0.00000 -0.00007 -0.00007 1.87300 A10 1.92034 -0.00001 0.00000 -0.00003 -0.00003 1.92031 A11 1.92403 0.00001 0.00000 0.00012 0.00012 1.92416 A12 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A13 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92031 A14 1.90507 0.00001 0.00000 0.00007 0.00007 1.90514 A15 1.98129 -0.00001 0.00000 -0.00003 -0.00003 1.98125 A16 1.85509 -0.00001 0.00000 -0.00006 -0.00006 1.85503 A17 1.92416 0.00001 0.00000 -0.00001 -0.00001 1.92416 A18 1.87293 0.00000 0.00000 0.00007 0.00007 1.87300 A19 1.88353 0.00000 0.00000 -0.00002 -0.00002 1.88351 A20 2.02628 0.00000 0.00000 0.00003 0.00003 2.02631 A21 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A22 2.35360 0.00000 0.00000 -0.00003 -0.00003 2.35357 A23 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A24 1.90329 0.00001 0.00000 0.00001 0.00001 1.90330 A25 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A26 2.08905 0.00000 0.00000 0.00001 0.00001 2.08907 A27 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10281 A28 1.61850 0.00000 0.00000 0.00002 0.00002 1.61852 A29 2.02197 0.00000 0.00000 0.00012 0.00012 2.02209 A30 1.74189 0.00001 0.00000 -0.00005 -0.00005 1.74184 A31 1.70293 -0.00001 0.00000 -0.00030 -0.00030 1.70264 A32 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08907 A33 2.10286 0.00000 0.00000 -0.00005 -0.00005 2.10281 A34 1.61846 0.00000 0.00000 0.00006 0.00006 1.61852 A35 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A36 1.74177 0.00002 0.00000 0.00007 0.00007 1.74184 A37 1.70271 0.00000 0.00000 -0.00007 -0.00007 1.70264 A38 1.73797 0.00002 0.00000 0.00019 0.00019 1.73816 A39 2.10172 -0.00001 0.00000 -0.00017 -0.00017 2.10155 A40 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A41 1.56433 0.00000 0.00000 -0.00010 -0.00010 1.56423 A42 1.87522 -0.00001 0.00000 -0.00006 -0.00006 1.87516 A43 2.19862 0.00001 0.00000 0.00016 0.00016 2.19878 A44 1.73802 0.00002 0.00000 0.00014 0.00014 1.73816 A45 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A46 2.10170 -0.00001 0.00000 -0.00014 -0.00014 2.10155 A47 1.87515 0.00000 0.00000 0.00002 0.00002 1.87516 A48 1.56449 -0.00001 0.00000 -0.00026 -0.00026 1.56423 A49 2.19858 0.00001 0.00000 0.00020 0.00020 2.19878 D1 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D2 2.97305 0.00000 0.00000 0.00007 0.00007 2.97312 D3 -2.97282 0.00000 0.00000 -0.00030 -0.00030 -2.97312 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 2.71114 -0.00001 0.00000 -0.00010 -0.00010 2.71104 D6 -0.02338 0.00000 0.00000 -0.00004 -0.00004 -0.02342 D7 -1.77606 0.00000 0.00000 0.00001 0.00001 -1.77605 D8 -0.59958 -0.00001 0.00000 -0.00010 -0.00010 -0.59968 D9 2.94908 0.00000 0.00000 -0.00004 -0.00004 2.94904 D10 1.19640 0.00001 0.00000 0.00002 0.00002 1.19642 D11 0.59970 0.00001 0.00000 -0.00003 -0.00003 0.59968 D12 -2.94940 0.00001 0.00000 0.00035 0.00035 -2.94904 D13 -1.19644 -0.00001 0.00000 0.00002 0.00002 -1.19642 D14 -2.71138 0.00001 0.00000 0.00033 0.00033 -2.71104 D15 0.02271 0.00001 0.00000 0.00071 0.00071 0.02342 D16 1.77567 0.00000 0.00000 0.00038 0.00038 1.77605 D17 2.02914 0.00000 0.00000 0.00013 0.00013 2.02927 D18 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D19 -2.08845 0.00000 0.00000 0.00007 0.00007 -2.08838 D20 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D21 -2.02947 0.00001 0.00000 0.00020 0.00020 -2.02927 D22 2.16545 0.00000 0.00000 0.00009 0.00009 2.16554 D23 -2.16554 0.00000 0.00000 0.00001 0.00001 -2.16554 D24 2.08832 0.00000 0.00000 0.00006 0.00006 2.08838 D25 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D26 1.53283 -0.00001 0.00000 -0.00009 -0.00009 1.53274 D27 -1.21948 0.00000 0.00000 -0.00042 -0.00042 -1.21990 D28 -3.02470 0.00000 0.00000 -0.00009 -0.00009 -3.02479 D29 -2.73726 0.00000 0.00000 -0.00003 -0.00003 -2.73730 D30 0.79360 0.00000 0.00000 -0.00036 -0.00036 0.79324 D31 -1.01162 0.00000 0.00000 -0.00003 -0.00003 -1.01165 D32 -0.57387 -0.00001 0.00000 0.00003 0.00003 -0.57385 D33 2.95700 0.00000 0.00000 -0.00031 -0.00031 2.95669 D34 1.15177 0.00000 0.00000 0.00003 0.00003 1.15180 D35 0.57376 0.00001 0.00000 0.00009 0.00009 0.57385 D36 -2.95670 0.00000 0.00000 0.00002 0.00002 -2.95669 D37 -1.15178 0.00001 0.00000 -0.00002 -0.00002 -1.15180 D38 2.73728 0.00001 0.00000 0.00002 0.00002 2.73730 D39 -0.79318 0.00000 0.00000 -0.00006 -0.00006 -0.79324 D40 1.01174 0.00000 0.00000 -0.00010 -0.00010 1.01165 D41 -1.53272 0.00001 0.00000 -0.00003 -0.00003 -1.53274 D42 1.22001 -0.00001 0.00000 -0.00010 -0.00010 1.21990 D43 3.02493 0.00000 0.00000 -0.00014 -0.00014 3.02479 D44 3.12331 0.00000 0.00000 -0.00015 -0.00015 3.12316 D45 -0.01604 0.00000 0.00000 -0.00009 -0.00009 -0.01613 D46 -3.12356 0.00001 0.00000 0.00041 0.00041 -3.12316 D47 0.01599 0.00000 0.00000 0.00014 0.00014 0.01613 D48 -1.93924 0.00000 0.00000 -0.00001 -0.00001 -1.93924 D49 2.68155 -0.00001 0.00000 0.00004 0.00004 2.68159 D50 0.00992 0.00000 0.00000 0.00001 0.00001 0.00992 D51 1.20520 0.00000 0.00000 0.00007 0.00007 1.20527 D52 -0.45720 -0.00001 0.00000 0.00011 0.00011 -0.45709 D53 -3.12883 0.00000 0.00000 0.00008 0.00008 -3.12875 D54 1.93930 0.00001 0.00000 -0.00006 -0.00006 1.93924 D55 -0.00978 0.00000 0.00000 -0.00014 -0.00014 -0.00992 D56 -2.68126 0.00000 0.00000 -0.00032 -0.00032 -2.68159 D57 -1.20488 0.00000 0.00000 -0.00039 -0.00039 -1.20527 D58 3.12922 -0.00001 0.00000 -0.00047 -0.00047 3.12875 D59 0.45774 0.00000 0.00000 -0.00065 -0.00065 0.45709 D60 2.97914 0.00000 0.00000 -0.00003 -0.00003 2.97911 D61 -1.19527 0.00000 0.00000 -0.00020 -0.00020 -1.19547 D62 1.03624 0.00000 0.00000 -0.00009 -0.00009 1.03615 D63 0.87138 0.00000 0.00000 -0.00004 -0.00004 0.87134 D64 2.98016 0.00000 0.00000 -0.00022 -0.00022 2.97995 D65 -1.07152 0.00000 0.00000 -0.00010 -0.00010 -1.07162 D66 -1.18795 0.00000 0.00000 -0.00008 -0.00008 -1.18804 D67 0.92083 -0.00001 0.00000 -0.00025 -0.00025 0.92058 D68 -3.13085 0.00000 0.00000 -0.00014 -0.00014 -3.13099 D69 -2.97895 0.00000 0.00000 -0.00016 -0.00016 -2.97911 D70 -1.03607 0.00000 0.00000 -0.00008 -0.00008 -1.03615 D71 1.19544 0.00000 0.00000 0.00003 0.00003 1.19547 D72 -0.87120 0.00000 0.00000 -0.00014 -0.00014 -0.87134 D73 1.07168 0.00000 0.00000 -0.00006 -0.00006 1.07162 D74 -2.97999 0.00000 0.00000 0.00005 0.00005 -2.97995 D75 1.18814 0.00000 0.00000 -0.00011 -0.00011 1.18804 D76 3.13102 0.00000 0.00000 -0.00003 -0.00003 3.13099 D77 -0.92065 0.00001 0.00000 0.00008 0.00008 -0.92058 D78 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D79 -1.85297 -0.00002 0.00000 -0.00009 -0.00009 -1.85306 D80 2.63782 -0.00001 0.00000 0.00015 0.00015 2.63797 D81 1.85279 0.00002 0.00000 0.00027 0.00027 1.85306 D82 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D83 -1.79250 0.00001 0.00000 0.00034 0.00034 -1.79216 D84 -2.63813 0.00001 0.00000 0.00016 0.00016 -2.63797 D85 1.79216 0.00000 0.00000 -0.00001 -0.00001 1.79216 D86 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-3.317022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,18) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,16) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1262 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1241 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5221 -DE/DX = 0.0 ! ! R9 R(5,16) 1.4898 -DE/DX = 0.0 ! ! R10 R(8,9) 1.124 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1262 -DE/DX = 0.0 ! ! R12 R(8,18) 1.4897 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4096 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4096 -DE/DX = 0.0 ! ! R15 R(12,14) 1.2205 -DE/DX = 0.0 ! ! R16 R(12,20) 1.4881 -DE/DX = 0.0 ! ! R17 R(13,15) 1.2205 -DE/DX = 0.0 ! ! R18 R(13,22) 1.4882 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1023 -DE/DX = 0.0 ! ! R20 R(16,20) 2.1701 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1023 -DE/DX = 0.0 ! ! R22 R(18,22) 2.1703 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4102 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3945 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.7669 -DE/DX = 0.0 ! ! A3 A(3,1,18) 118.1177 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3935 -DE/DX = 0.0 ! ! A5 A(1,3,16) 118.1159 -DE/DX = 0.0 ! ! A6 A(4,3,16) 120.7666 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.284 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.1595 -DE/DX = 0.0 ! ! A9 A(6,5,16) 107.3187 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0272 -DE/DX = 0.0 ! ! A11 A(7,5,16) 110.239 -DE/DX = 0.0 ! ! A12 A(8,5,16) 113.5172 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.0275 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.1522 -DE/DX = 0.0 ! ! A15 A(5,8,18) 113.5193 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.2891 -DE/DX = 0.0 ! ! A17 A(9,8,18) 110.2464 -DE/DX = 0.0 ! ! A18 A(10,8,18) 107.311 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.9183 -DE/DX = 0.0 ! ! A20 A(11,12,14) 116.0975 -DE/DX = 0.0 ! ! A21 A(11,12,20) 109.0509 -DE/DX = 0.0 ! ! A22 A(14,12,20) 134.8514 -DE/DX = 0.0 ! ! A23 A(11,13,15) 116.0988 -DE/DX = 0.0 ! ! A24 A(11,13,22) 109.0502 -DE/DX = 0.0 ! ! A25 A(15,13,22) 134.8508 -DE/DX = 0.0 ! ! A26 A(3,16,5) 119.694 -DE/DX = 0.0 ! ! A27 A(3,16,17) 120.4831 -DE/DX = 0.0 ! ! A28 A(3,16,20) 92.7331 -DE/DX = 0.0 ! ! A29 A(5,16,17) 115.8501 -DE/DX = 0.0 ! ! A30 A(5,16,20) 99.8028 -DE/DX = 0.0 ! ! A31 A(17,16,20) 97.5709 -DE/DX = 0.0 ! ! A32 A(1,18,8) 119.6952 -DE/DX = 0.0 ! ! A33 A(1,18,19) 120.4852 -DE/DX = 0.0 ! ! A34 A(1,18,22) 92.731 -DE/DX = 0.0 ! ! A35 A(8,18,19) 115.8553 -DE/DX = 0.0 ! ! A36 A(8,18,22) 99.7959 -DE/DX = 0.0 ! ! A37 A(19,18,22) 97.5579 -DE/DX = 0.0 ! ! A38 A(12,20,16) 99.5783 -DE/DX = 0.0 ! ! A39 A(12,20,21) 120.4196 -DE/DX = 0.0 ! ! A40 A(12,20,22) 106.9864 -DE/DX = 0.0 ! ! A41 A(16,20,21) 89.6294 -DE/DX = 0.0 ! ! A42 A(16,20,22) 107.4421 -DE/DX = 0.0 ! ! A43 A(21,20,22) 125.9719 -DE/DX = 0.0 ! ! A44 A(13,22,18) 99.5811 -DE/DX = 0.0 ! ! A45 A(13,22,20) 106.9856 -DE/DX = 0.0 ! ! A46 A(13,22,23) 120.4184 -DE/DX = 0.0 ! ! A47 A(18,22,20) 107.438 -DE/DX = 0.0 ! ! A48 A(18,22,23) 89.6387 -DE/DX = 0.0 ! ! A49 A(20,22,23) 125.9696 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0168 -DE/DX = 0.0 ! ! D2 D(2,1,3,16) 170.3434 -DE/DX = 0.0 ! ! D3 D(18,1,3,4) -170.3301 -DE/DX = 0.0 ! ! D4 D(18,1,3,16) -0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,18,8) 155.3372 -DE/DX = 0.0 ! ! D6 D(2,1,18,19) -1.3395 -DE/DX = 0.0 ! ! D7 D(2,1,18,22) -101.7607 -DE/DX = 0.0 ! ! D8 D(3,1,18,8) -34.3535 -DE/DX = 0.0 ! ! D9 D(3,1,18,19) 168.9699 -DE/DX = 0.0 ! ! D10 D(3,1,18,22) 68.5487 -DE/DX = 0.0 ! ! D11 D(1,3,16,5) 34.3605 -DE/DX = 0.0 ! ! D12 D(1,3,16,17) -168.988 -DE/DX = 0.0 ! ! D13 D(1,3,16,20) -68.5507 -DE/DX = 0.0 ! ! D14 D(4,3,16,5) -155.3505 -DE/DX = 0.0 ! ! D15 D(4,3,16,17) 1.301 -DE/DX = 0.0 ! ! D16 D(4,3,16,20) 101.7383 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 116.2611 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -0.0104 -DE/DX = 0.0 ! ! D19 D(6,5,8,18) -119.6592 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -0.0083 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -116.2799 -DE/DX = 0.0 ! ! D22 D(7,5,8,18) 124.0713 -DE/DX = 0.0 ! ! D23 D(16,5,8,9) -124.0765 -DE/DX = 0.0 ! ! D24 D(16,5,8,10) 119.6519 -DE/DX = 0.0 ! ! D25 D(16,5,8,18) 0.0031 -DE/DX = 0.0 ! ! D26 D(6,5,16,3) 87.8248 -DE/DX = 0.0 ! ! D27 D(6,5,16,17) -69.8713 -DE/DX = 0.0 ! ! D28 D(6,5,16,20) -173.3028 -DE/DX = 0.0 ! ! D29 D(7,5,16,3) -156.8337 -DE/DX = 0.0 ! ! D30 D(7,5,16,17) 45.4702 -DE/DX = 0.0 ! ! D31 D(7,5,16,20) -57.9613 -DE/DX = 0.0 ! ! D32 D(8,5,16,3) -32.8805 -DE/DX = 0.0 ! ! D33 D(8,5,16,17) 169.4233 -DE/DX = 0.0 ! ! D34 D(8,5,16,20) 65.9918 -DE/DX = 0.0 ! ! D35 D(5,8,18,1) 32.8739 -DE/DX = 0.0 ! ! D36 D(5,8,18,19) -169.4066 -DE/DX = 0.0 ! ! D37 D(5,8,18,22) -65.9922 -DE/DX = 0.0 ! ! D38 D(9,8,18,1) 156.8346 -DE/DX = 0.0 ! ! D39 D(9,8,18,19) -45.4458 -DE/DX = 0.0 ! ! D40 D(9,8,18,22) 57.9686 -DE/DX = 0.0 ! ! D41 D(10,8,18,1) -87.8183 -DE/DX = 0.0 ! ! D42 D(10,8,18,19) 69.9013 -DE/DX = 0.0 ! ! D43 D(10,8,18,22) 173.3157 -DE/DX = 0.0 ! ! D44 D(13,11,12,14) 178.9523 -DE/DX = 0.0 ! ! D45 D(13,11,12,20) -0.9188 -DE/DX = 0.0 ! ! D46 D(12,11,13,15) -178.9669 -DE/DX = 0.0 ! ! D47 D(12,11,13,22) 0.916 -DE/DX = 0.0 ! ! D48 D(11,12,20,16) -111.1101 -DE/DX = 0.0 ! ! D49 D(11,12,20,21) 153.6414 -DE/DX = 0.0 ! ! D50 D(11,12,20,22) 0.5682 -DE/DX = 0.0 ! ! D51 D(14,12,20,16) 69.0531 -DE/DX = 0.0 ! ! D52 D(14,12,20,21) -26.1954 -DE/DX = 0.0 ! ! D53 D(14,12,20,22) -179.2686 -DE/DX = 0.0 ! ! D54 D(11,13,22,18) 111.114 -DE/DX = 0.0 ! ! D55 D(11,13,22,20) -0.5606 -DE/DX = 0.0 ! ! D56 D(11,13,22,23) -153.6251 -DE/DX = 0.0 ! ! D57 D(15,13,22,18) -69.0343 -DE/DX = 0.0 ! ! D58 D(15,13,22,20) 179.2911 -DE/DX = 0.0 ! ! D59 D(15,13,22,23) 26.2266 -DE/DX = 0.0 ! ! D60 D(3,16,20,12) 170.6921 -DE/DX = 0.0 ! ! D61 D(3,16,20,21) -68.4837 -DE/DX = 0.0 ! ! D62 D(3,16,20,22) 59.3723 -DE/DX = 0.0 ! ! D63 D(5,16,20,12) 49.9264 -DE/DX = 0.0 ! ! D64 D(5,16,20,21) 170.7507 -DE/DX = 0.0 ! ! D65 D(5,16,20,22) -61.3933 -DE/DX = 0.0 ! ! D66 D(17,16,20,12) -68.0647 -DE/DX = 0.0 ! ! D67 D(17,16,20,21) 52.7596 -DE/DX = 0.0 ! ! D68 D(17,16,20,22) -179.3844 -DE/DX = 0.0 ! ! D69 D(1,18,22,13) -170.6813 -DE/DX = 0.0 ! ! D70 D(1,18,22,20) -59.3625 -DE/DX = 0.0 ! ! D71 D(1,18,22,23) 68.4936 -DE/DX = 0.0 ! ! D72 D(8,18,22,13) -49.916 -DE/DX = 0.0 ! ! D73 D(8,18,22,20) 61.4028 -DE/DX = 0.0 ! ! D74 D(8,18,22,23) -170.741 -DE/DX = 0.0 ! ! D75 D(19,18,22,13) 68.0754 -DE/DX = 0.0 ! ! D76 D(19,18,22,20) 179.3942 -DE/DX = 0.0 ! ! D77 D(19,18,22,23) -52.7496 -DE/DX = 0.0 ! ! D78 D(12,20,22,13) -0.0045 -DE/DX = 0.0 ! ! D79 D(12,20,22,18) -106.1671 -DE/DX = 0.0 ! ! D80 D(12,20,22,23) 151.136 -DE/DX = 0.0 ! ! D81 D(16,20,22,13) 106.1571 -DE/DX = 0.0 ! ! D82 D(16,20,22,18) -0.0056 -DE/DX = 0.0 ! ! D83 D(16,20,22,23) -102.7025 -DE/DX = 0.0 ! ! D84 D(21,20,22,13) -151.1539 -DE/DX = 0.0 ! ! D85 D(21,20,22,18) 102.6834 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -0.0134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RAM1|ZDO|C10H10O3|RP2513|21-Jan-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-5.0902838177,2.2611142383,-0.7023967058|H,- 5.2502182164,3.2370523129,-1.1828582557|C,-4.361772565,2.169294939,0.4 857614074|H,-3.9416503546,3.072137842,0.9518619648|C,-4.3990616201,-0. 3229477265,0.3896852703|H,-3.334952297,-0.6031096464,0.1500683704|H,-4 .8073297722,-1.1529508325,1.0283960842|C,-5.1929448164,-0.2228710976,- 0.9050907094|H,-6.0026461177,-1.002306668,-0.921391412|H,-4.514226748, -0.4542662549,-1.7734635322|O,-7.5358702237,-0.9491387501,1.3702819446 |C,-6.6855154061,-0.2409434976,2.243454061|C,-7.8745849887,-0.09129470 4,0.3042412871|O,-6.314575487,-0.8436803332,3.2378487165|O,-8.62897890 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:17:58 2016.