Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1320. 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\mal +cyclo exo attempt 2.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 -2.48646 0.32669 0.89576 H -3.20401 1.02576 1.27167 C -2.34717 -0.95184 1.33891 H -2.6284 -1.28848 2.31486 C -2.43982 -1.39849 -1.08109 H -2.29082 -2.06865 -1.90182 H -3.48248 -1.34344 -0.84712 C -1.88362 -0.00035 -1.49612 H -2.64406 0.52379 -2.03642 H -1.00611 -0.06438 -2.10504 O 0.71167 -1.04703 2.33165 C 0.10119 0.12486 1.72306 C 0.59618 -2.05084 1.2793 C 0.12975 -0.22355 0.31982 H 0.97619 0.11185 -0.24228 C 0.06108 -1.51448 0.08566 H 0.36038 -1.93461 -0.85178 O -0.21202 1.16699 2.35507 O 1.17079 -3.16987 1.31345 C -1.72511 0.78792 -0.29368 H -1.55997 1.84134 -0.38283 C -2.09236 -1.92378 0.27327 H -2.30068 -2.95602 0.463 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) 1.3603 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.4857 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,22) 1.4646 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) 1.5609 calculate D2E/DX2 analytically ! ! R9 R(5,22) 1.4936 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(8,20) 1.4465 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4548 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4589 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.4461 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.2584 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.4138 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.2584 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3138 calculate D2E/DX2 analytically ! ! R21 R(14,20) 2.2 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R23 R(16,22) 2.2 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.6306 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 114.9674 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 120.0096 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.4669 calculate D2E/DX2 analytically ! ! A5 A(1,3,22) 113.8599 calculate D2E/DX2 analytically ! ! A6 A(4,3,22) 120.0377 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.6115 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 107.905 calculate D2E/DX2 analytically ! ! A9 A(6,5,22) 116.2859 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 111.0561 calculate D2E/DX2 analytically ! ! A11 A(7,5,22) 92.6654 calculate D2E/DX2 analytically ! ! A12 A(8,5,22) 118.2432 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 108.6499 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 112.9504 calculate D2E/DX2 analytically ! ! A15 A(5,8,20) 107.8272 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 108.9533 calculate D2E/DX2 analytically ! ! A17 A(9,8,20) 103.3377 calculate D2E/DX2 analytically ! ! A18 A(10,8,20) 114.5705 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 102.6668 calculate D2E/DX2 analytically ! ! A20 A(11,12,14) 101.7456 calculate D2E/DX2 analytically ! ! A21 A(11,12,18) 124.1558 calculate D2E/DX2 analytically ! ! A22 A(14,12,18) 133.7705 calculate D2E/DX2 analytically ! ! A23 A(11,13,16) 112.2056 calculate D2E/DX2 analytically ! ! A24 A(11,13,19) 123.7887 calculate D2E/DX2 analytically ! ! A25 A(16,13,19) 122.2154 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 116.7342 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 114.1198 calculate D2E/DX2 analytically ! ! A28 A(12,14,20) 98.2315 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 104.8167 calculate D2E/DX2 analytically ! ! A30 A(15,14,20) 112.1075 calculate D2E/DX2 analytically ! ! A31 A(16,14,20) 110.9765 calculate D2E/DX2 analytically ! ! A32 A(13,16,14) 101.6842 calculate D2E/DX2 analytically ! ! A33 A(13,16,17) 119.003 calculate D2E/DX2 analytically ! ! A34 A(13,16,22) 103.1733 calculate D2E/DX2 analytically ! ! A35 A(14,16,17) 121.8262 calculate D2E/DX2 analytically ! ! A36 A(14,16,22) 102.6374 calculate D2E/DX2 analytically ! ! A37 A(17,16,22) 105.9897 calculate D2E/DX2 analytically ! ! A38 A(1,20,8) 116.1164 calculate D2E/DX2 analytically ! ! A39 A(1,20,14) 93.7881 calculate D2E/DX2 analytically ! ! A40 A(1,20,21) 116.8362 calculate D2E/DX2 analytically ! ! A41 A(8,20,14) 94.224 calculate D2E/DX2 analytically ! ! A42 A(8,20,21) 118.9577 calculate D2E/DX2 analytically ! ! A43 A(14,20,21) 110.227 calculate D2E/DX2 analytically ! ! A44 A(3,22,5) 112.6984 calculate D2E/DX2 analytically ! ! A45 A(3,22,16) 96.2506 calculate D2E/DX2 analytically ! ! A46 A(3,22,23) 118.5091 calculate D2E/DX2 analytically ! ! A47 A(5,22,16) 94.8731 calculate D2E/DX2 analytically ! ! A48 A(5,22,23) 117.0493 calculate D2E/DX2 analytically ! ! A49 A(16,22,23) 112.6549 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -25.4107 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,22) 139.9421 calculate D2E/DX2 analytically ! ! D3 D(20,1,3,4) 162.1529 calculate D2E/DX2 analytically ! ! D4 D(20,1,3,22) -32.4944 calculate D2E/DX2 analytically ! ! D5 D(2,1,20,8) -118.5309 calculate D2E/DX2 analytically ! ! D6 D(2,1,20,14) 144.8845 calculate D2E/DX2 analytically ! ! D7 D(2,1,20,21) 29.9352 calculate D2E/DX2 analytically ! ! D8 D(3,1,20,8) 54.6076 calculate D2E/DX2 analytically ! ! D9 D(3,1,20,14) -41.9771 calculate D2E/DX2 analytically ! ! D10 D(3,1,20,21) -156.9264 calculate D2E/DX2 analytically ! ! D11 D(1,3,22,5) -17.2287 calculate D2E/DX2 analytically ! ! D12 D(1,3,22,16) 80.7291 calculate D2E/DX2 analytically ! ! D13 D(1,3,22,23) -159.2415 calculate D2E/DX2 analytically ! ! D14 D(4,3,22,5) 148.8363 calculate D2E/DX2 analytically ! ! D15 D(4,3,22,16) -113.2058 calculate D2E/DX2 analytically ! ! D16 D(4,3,22,23) 6.8235 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 84.918 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -36.0917 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,20) -163.718 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -35.2374 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -156.2471 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,20) 76.1267 calculate D2E/DX2 analytically ! ! D23 D(22,5,8,9) -140.5074 calculate D2E/DX2 analytically ! ! D24 D(22,5,8,10) 98.4829 calculate D2E/DX2 analytically ! ! D25 D(22,5,8,20) -29.1433 calculate D2E/DX2 analytically ! ! D26 D(6,5,22,3) -179.0367 calculate D2E/DX2 analytically ! ! D27 D(6,5,22,16) 82.0983 calculate D2E/DX2 analytically ! ! D28 D(6,5,22,23) -36.4298 calculate D2E/DX2 analytically ! ! D29 D(7,5,22,3) -65.5991 calculate D2E/DX2 analytically ! ! D30 D(7,5,22,16) -164.4641 calculate D2E/DX2 analytically ! ! D31 D(7,5,22,23) 77.0078 calculate D2E/DX2 analytically ! ! D32 D(8,5,22,3) 50.0771 calculate D2E/DX2 analytically ! ! D33 D(8,5,22,16) -48.7878 calculate D2E/DX2 analytically ! ! D34 D(8,5,22,23) -167.3159 calculate D2E/DX2 analytically ! ! D35 D(5,8,20,1) -18.9752 calculate D2E/DX2 analytically ! ! D36 D(5,8,20,14) 77.3393 calculate D2E/DX2 analytically ! ! D37 D(5,8,20,21) -166.7426 calculate D2E/DX2 analytically ! ! D38 D(9,8,20,1) 95.9521 calculate D2E/DX2 analytically ! ! D39 D(9,8,20,14) -167.7334 calculate D2E/DX2 analytically ! ! D40 D(9,8,20,21) -51.8153 calculate D2E/DX2 analytically ! ! D41 D(10,8,20,1) -145.6603 calculate D2E/DX2 analytically ! ! D42 D(10,8,20,14) -49.3458 calculate D2E/DX2 analytically ! ! D43 D(10,8,20,21) 66.5723 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,14) -17.9416 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,18) 167.8414 calculate D2E/DX2 analytically ! ! D46 D(12,11,13,16) 4.5087 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,19) 169.5221 calculate D2E/DX2 analytically ! ! D48 D(11,12,14,15) -93.1953 calculate D2E/DX2 analytically ! ! D49 D(11,12,14,16) 29.4373 calculate D2E/DX2 analytically ! ! D50 D(11,12,14,20) 146.8943 calculate D2E/DX2 analytically ! ! D51 D(18,12,14,15) 80.174 calculate D2E/DX2 analytically ! ! D52 D(18,12,14,16) -157.1934 calculate D2E/DX2 analytically ! ! D53 D(18,12,14,20) -39.7363 calculate D2E/DX2 analytically ! ! D54 D(11,13,16,14) 12.4525 calculate D2E/DX2 analytically ! ! D55 D(11,13,16,17) 149.3694 calculate D2E/DX2 analytically ! ! D56 D(11,13,16,22) -93.6794 calculate D2E/DX2 analytically ! ! D57 D(19,13,16,14) -152.8318 calculate D2E/DX2 analytically ! ! D58 D(19,13,16,17) -15.9149 calculate D2E/DX2 analytically ! ! D59 D(19,13,16,22) 101.0362 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,13) -26.0296 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,17) -161.3525 calculate D2E/DX2 analytically ! ! D62 D(12,14,16,22) 80.5212 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,13) 102.8933 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,17) -32.4296 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,22) -150.5559 calculate D2E/DX2 analytically ! ! D66 D(20,14,16,13) -135.8859 calculate D2E/DX2 analytically ! ! D67 D(20,14,16,17) 88.7912 calculate D2E/DX2 analytically ! ! D68 D(20,14,16,22) -29.3351 calculate D2E/DX2 analytically ! ! D69 D(12,14,20,1) -43.0491 calculate D2E/DX2 analytically ! ! D70 D(12,14,20,8) -159.6166 calculate D2E/DX2 analytically ! ! D71 D(12,14,20,21) 77.3859 calculate D2E/DX2 analytically ! ! D72 D(15,14,20,1) -166.3728 calculate D2E/DX2 analytically ! ! D73 D(15,14,20,8) 77.0597 calculate D2E/DX2 analytically ! ! D74 D(15,14,20,21) -45.9378 calculate D2E/DX2 analytically ! ! D75 D(16,14,20,1) 76.7968 calculate D2E/DX2 analytically ! ! D76 D(16,14,20,8) -39.7707 calculate D2E/DX2 analytically ! ! D77 D(16,14,20,21) -162.7682 calculate D2E/DX2 analytically ! ! D78 D(13,16,22,3) 70.601 calculate D2E/DX2 analytically ! ! D79 D(13,16,22,5) -175.8875 calculate D2E/DX2 analytically ! ! D80 D(13,16,22,23) -53.8717 calculate D2E/DX2 analytically ! ! D81 D(14,16,22,3) -34.8036 calculate D2E/DX2 analytically ! ! D82 D(14,16,22,5) 78.708 calculate D2E/DX2 analytically ! ! D83 D(14,16,22,23) -159.2763 calculate D2E/DX2 analytically ! ! D84 D(17,16,22,3) -163.5912 calculate D2E/DX2 analytically ! ! D85 D(17,16,22,5) -50.0796 calculate D2E/DX2 analytically ! ! D86 D(17,16,22,23) 71.9361 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 -2.486458 0.326686 0.895762 2 1 0 -3.204014 1.025760 1.271674 3 6 0 -2.347168 -0.951838 1.338913 4 1 0 -2.628401 -1.288477 2.314864 5 6 0 -2.439821 -1.398494 -1.081093 6 1 0 -2.290819 -2.068650 -1.901818 7 1 0 -3.482475 -1.343444 -0.847122 8 6 0 -1.883619 -0.000346 -1.496122 9 1 0 -2.644058 0.523785 -2.036419 10 1 0 -1.006112 -0.064383 -2.105039 11 8 0 0.711667 -1.047031 2.331649 12 6 0 0.101189 0.124858 1.723059 13 6 0 0.596183 -2.050839 1.279295 14 6 0 0.129754 -0.223550 0.319820 15 1 0 0.976186 0.111853 -0.242280 16 6 0 0.061077 -1.514475 0.085662 17 1 0 0.360380 -1.934607 -0.851784 18 8 0 -0.212018 1.166990 2.355066 19 8 0 1.170785 -3.169873 1.313447 20 6 0 -1.725114 0.787924 -0.293684 21 1 0 -1.559971 1.841338 -0.382825 22 6 0 -2.092355 -1.923783 0.273275 23 1 0 -2.300682 -2.956015 0.463001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.360297 2.156293 0.000000 4 H 2.154705 2.602935 1.070000 0.000000 5 C 2.624191 3.463598 2.462623 3.402968 0.000000 6 H 3.688138 4.525522 3.428232 4.301516 1.070000 7 H 2.611328 3.190606 2.494198 3.275763 1.070000 8 C 2.488268 3.233733 3.026159 4.091162 1.560907 9 H 2.943021 3.392492 3.695736 4.713619 2.156274 10 H 3.368852 4.173892 3.800896 4.864748 2.209941 11 O 3.765219 4.555498 3.217306 3.348825 4.658563 12 C 2.724164 3.455393 2.702091 3.130241 4.079289 13 C 3.911828 4.889480 3.142399 3.471533 3.900552 14 C 2.734782 3.685215 2.775625 3.566748 3.153691 15 H 3.651191 4.538872 3.830965 4.636050 3.828036 16 C 3.245931 4.303514 2.772515 3.500530 2.762111 17 H 4.033839 5.096838 3.618813 4.402041 2.860267 18 O 2.829974 3.185235 3.175038 3.445264 4.832391 19 O 5.076989 6.061679 4.158885 4.356180 4.680607 20 C 1.485654 2.166577 2.465582 3.454258 2.431305 21 H 2.187998 2.470913 3.374299 4.267882 3.429027 22 C 2.367999 3.306416 1.464647 2.204325 1.493644 23 H 3.316312 4.162270 2.187717 2.513460 2.197603 6 7 8 9 10 6 H 0.000000 7 H 1.748814 0.000000 8 C 2.146691 2.186654 0.000000 9 H 2.619850 2.367259 1.070000 0.000000 10 H 2.389321 3.057896 1.070000 1.741700 0.000000 11 O 5.289694 5.270984 4.741613 5.727859 4.858040 12 C 4.865481 4.648052 3.783949 4.672172 3.989518 13 C 4.295878 4.653763 4.249339 5.303000 4.238758 14 C 3.768188 3.957792 2.720503 3.715428 2.682436 15 H 4.264033 4.728994 3.124612 4.061378 2.725882 16 C 3.128674 3.668255 2.928562 3.996935 2.835635 17 H 2.854714 3.888063 3.031844 4.058781 2.633569 18 O 5.736884 5.220362 4.357588 5.060995 4.694614 19 O 4.851116 5.445800 5.221970 6.278355 5.105780 20 C 3.326579 2.817329 1.446496 1.987801 2.127063 21 H 4.257873 3.748924 2.176230 2.376039 2.627652 22 C 2.188927 1.877369 2.621821 3.410227 3.208374 23 H 2.525843 2.390281 3.570447 4.298141 4.078269 11 12 13 14 15 11 O 0.000000 12 C 1.454781 0.000000 13 C 1.458910 2.274995 0.000000 14 C 2.250378 1.446127 2.115924 0.000000 15 H 2.835153 2.151359 2.671485 1.070000 0.000000 16 C 2.384581 2.317345 1.413784 1.313786 1.894707 17 H 3.323469 3.307325 2.147234 2.086520 2.222321 18 O 2.399089 1.258400 3.487821 2.488500 3.044889 19 O 2.398746 3.488133 1.258400 3.279003 3.637015 20 C 4.024591 2.800409 3.990145 2.200000 2.785092 21 H 4.568521 3.184416 4.749809 2.759102 3.072941 22 C 3.587219 3.333233 2.873405 2.798343 3.718273 23 H 4.026203 4.104693 3.142849 3.659766 4.543908 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 O 3.523497 4.497937 0.000000 19 O 2.340780 2.621234 4.669635 0.000000 20 C 2.938609 3.474613 3.073927 5.160742 0.000000 21 H 3.756163 4.262093 3.125343 5.953705 1.070000 22 C 2.200000 2.698479 4.174015 3.644556 2.794577 23 H 2.792548 3.138979 4.994156 3.580514 3.862762 21 22 23 21 H 0.000000 22 C 3.858761 0.000000 23 H 4.927340 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 -1.503762 1.021766 0.845651 2 1 0 -2.076789 1.798199 1.307920 3 6 0 -0.719037 0.136108 1.516639 4 1 0 -0.276786 0.322432 2.472985 5 6 0 -1.981960 -1.456012 0.125707 6 1 0 -2.097613 -2.441693 -0.274240 7 1 0 -2.662725 -1.316409 0.939322 8 6 0 -2.263244 -0.436325 -1.022137 9 1 0 -3.318362 -0.267914 -1.079270 10 1 0 -1.913084 -0.773899 -1.975201 11 8 0 2.188052 0.618421 0.225409 12 6 0 0.989629 1.318337 -0.210814 13 6 0 1.855825 -0.777988 -0.035517 14 6 0 0.350106 0.319506 -1.038238 15 1 0 0.567424 0.350981 -2.085464 16 6 0 0.604960 -0.918327 -0.679276 17 1 0 0.454025 -1.741592 -1.345874 18 8 0 0.749822 2.529089 0.034424 19 8 0 2.690133 -1.718325 0.021658 20 6 0 -1.742029 0.848688 -0.610522 21 1 0 -2.022712 1.722095 -1.161229 22 6 0 -0.788133 -1.230592 0.994577 23 1 0 -0.491573 -2.036654 1.632711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838260 0.8563951 0.6604755 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 470.1546054986 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) = 0.112582109200 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 1.0024 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=1.26D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.85D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.12D-04 Max=8.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.86D-04 Max=3.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.82D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.27D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.51D-06 Max=3.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=6.04D-07 Max=1.05D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 62 RMS=1.63D-07 Max=3.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 19 RMS=3.17D-08 Max=3.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.48D-09 Max=6.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.56812 -1.45740 -1.40752 -1.35007 -1.26201 Alpha occ. eigenvalues -- -1.20616 -1.16783 -0.97171 -0.89354 -0.87453 Alpha occ. eigenvalues -- -0.82270 -0.79813 -0.67857 -0.66962 -0.66683 Alpha occ. eigenvalues -- -0.65143 -0.61086 -0.59163 -0.58802 -0.56904 Alpha occ. eigenvalues -- -0.54568 -0.54322 -0.54031 -0.53014 -0.52030 Alpha occ. eigenvalues -- -0.49133 -0.47204 -0.46242 -0.44978 -0.43509 Alpha occ. eigenvalues -- -0.41943 -0.41819 -0.36476 -0.33001 Alpha virt. eigenvalues -- -0.03970 -0.03021 0.01911 0.03375 0.05003 Alpha virt. eigenvalues -- 0.06612 0.09935 0.10624 0.11199 0.12095 Alpha virt. eigenvalues -- 0.12485 0.12656 0.13551 0.14438 0.14669 Alpha virt. eigenvalues -- 0.14968 0.15366 0.15552 0.15671 0.16029 Alpha virt. eigenvalues -- 0.16134 0.16601 0.17173 0.17617 0.18607 Alpha virt. eigenvalues -- 0.18813 0.22179 0.22789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124924 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853866 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.179457 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.841706 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152324 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895904 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.914422 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.124827 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908863 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894923 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.251841 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.656005 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 3.690385 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.230454 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846604 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.220964 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.832571 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.266367 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.290316 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.062800 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861219 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.045663 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853594 Mulliken charges: 1 1 C -0.124924 2 H 0.146134 3 C -0.179457 4 H 0.158294 5 C -0.152324 6 H 0.104096 7 H 0.085578 8 C -0.124827 9 H 0.091137 10 H 0.105077 11 O -0.251841 12 C 0.343995 13 C 0.309615 14 C -0.230454 15 H 0.153396 16 C -0.220964 17 H 0.167429 18 O -0.266367 19 O -0.290316 20 C -0.062800 21 H 0.138781 22 C -0.045663 23 H 0.146406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021210 3 C -0.021163 5 C 0.037350 8 C 0.071388 11 O -0.251841 12 C 0.343995 13 C 0.309615 14 C -0.077058 16 C -0.053535 18 O -0.266367 19 O -0.290316 20 C 0.075981 22 C 0.100743 APT charges: 1 1 C -0.124924 2 H 0.146134 3 C -0.179457 4 H 0.158294 5 C -0.152324 6 H 0.104096 7 H 0.085578 8 C -0.124827 9 H 0.091137 10 H 0.105077 11 O -0.251841 12 C 0.343995 13 C 0.309615 14 C -0.230454 15 H 0.153396 16 C -0.220964 17 H 0.167429 18 O -0.266367 19 O -0.290316 20 C -0.062800 21 H 0.138781 22 C -0.045663 23 H 0.146406 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021210 3 C -0.021163 5 C 0.037350 8 C 0.071388 11 O -0.251841 12 C 0.343995 13 C 0.309615 14 C -0.077058 16 C -0.053535 18 O -0.266367 19 O -0.290316 20 C 0.075981 22 C 0.100743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0401 Y= -1.5326 Z= -0.9625 Tot= 6.3054 N-N= 4.701546054986D+02 E-N=-8.423296697508D+02 KE=-4.709748928513D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.536 -31.604 100.008 -6.573 -0.388 73.776 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 0.030927160 0.025777831 -0.044642211 2 1 -0.000716792 0.018821565 0.024275385 3 6 -0.016159386 -0.035302660 -0.052021862 4 1 -0.002731769 -0.005073514 0.018313826 5 6 0.025779489 0.018535351 0.005965766 6 1 0.009967378 -0.024849083 -0.021259762 7 1 -0.051365042 0.011845751 -0.013583413 8 6 -0.018565989 -0.047325663 0.027991181 9 1 -0.030635498 0.013080086 -0.030309869 10 1 0.029109204 -0.005627580 -0.017439002 11 8 -0.025161424 -0.010551202 -0.014460638 12 6 0.011105520 0.051247646 0.072058004 13 6 0.064299234 -0.099931344 0.066279235 14 6 -0.042232345 0.189323438 -0.041589994 15 1 0.012959671 0.045947178 -0.022961399 16 6 -0.069403269 -0.116970704 -0.039423858 17 1 -0.004606907 -0.017854064 -0.021819740 18 8 0.028365793 -0.077979026 -0.027300482 19 8 -0.025075924 0.055685727 0.032418603 20 6 0.005808474 -0.038937690 0.074976740 21 1 0.009461853 0.019601806 0.001087436 22 6 0.049587636 0.051574238 0.019465213 23 1 0.009282933 -0.021038086 0.003980841 ------------------------------------------------------------------- Cartesian Forces: Max 0.189323438 RMS 0.044630007 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.150170555 RMS 0.023160954 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 --- -0.08092 0.00100 0.00421 0.00666 0.00890 Eigenvalues --- 0.01070 0.01140 0.01244 0.01675 0.01790 Eigenvalues --- 0.02019 0.02336 0.02585 0.02762 0.02958 Eigenvalues --- 0.03032 0.03567 0.03919 0.04088 0.04170 Eigenvalues --- 0.04362 0.04643 0.04732 0.04986 0.05609 Eigenvalues --- 0.06224 0.06738 0.07363 0.08129 0.08360 Eigenvalues --- 0.09128 0.09701 0.10429 0.10488 0.10591 Eigenvalues --- 0.12321 0.13954 0.16034 0.17580 0.20697 Eigenvalues --- 0.24663 0.28556 0.33528 0.34700 0.35886 Eigenvalues --- 0.37099 0.40067 0.40119 0.40241 0.40608 Eigenvalues --- 0.40794 0.41249 0.41306 0.42675 0.43729 Eigenvalues --- 0.46027 0.49962 0.53802 0.58666 0.64430 Eigenvalues --- 0.79750 0.94080 0.99991 Eigenvectors required to have negative eigenvalues: R23 R21 R5 R3 D63 1 0.58295 0.56999 -0.15361 -0.15343 0.13540 D8 D32 D35 D5 D66 1 -0.13123 -0.11742 0.11377 -0.11297 0.10884 RFO step: Lambda0=1.638700410D-02 Lambda=-1.45080703D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.04142094 RMS(Int)= 0.00120142 Iteration 2 RMS(Cart)= 0.00139266 RMS(Int)= 0.00042645 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00042645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02131 0.00000 0.02288 0.02288 2.04489 R2 2.57059 0.02345 0.00000 0.03856 0.03846 2.60905 R3 2.80748 -0.03784 0.00000 -0.08774 -0.08813 2.71935 R4 2.02201 0.01902 0.00000 0.02146 0.02146 2.04347 R5 2.76778 -0.02239 0.00000 -0.07500 -0.07508 2.69270 R6 2.02201 0.03326 0.00000 0.03178 0.03178 2.05379 R7 2.02201 0.04769 0.00000 0.04573 0.04573 2.06773 R8 2.94969 -0.00378 0.00000 -0.02299 -0.02286 2.92682 R9 2.82258 0.02159 0.00000 0.00673 0.00643 2.82901 R10 2.02201 0.04348 0.00000 0.04107 0.04107 2.06308 R11 2.02201 0.03413 0.00000 0.03280 0.03280 2.05481 R12 2.73348 0.05222 0.00000 0.03563 0.03569 2.76917 R13 2.74914 -0.00151 0.00000 -0.02801 -0.02808 2.72106 R14 2.75694 -0.01519 0.00000 -0.04108 -0.04150 2.71544 R15 2.73278 0.03857 0.00000 0.03730 0.03774 2.77052 R16 2.37803 -0.08535 0.00000 -0.04553 -0.04553 2.33250 R17 2.67166 0.09953 0.00000 0.06039 0.06018 2.73185 R18 2.37803 -0.06009 0.00000 -0.03850 -0.03850 2.33954 R19 2.02201 0.03672 0.00000 0.02351 0.02351 2.04552 R20 2.48270 0.15017 0.00000 0.06952 0.07015 2.55285 R21 4.15740 -0.03947 0.00000 0.07749 0.07763 4.23503 R22 2.02201 0.02484 0.00000 0.01638 0.01638 2.03839 R23 4.15740 -0.03817 0.00000 0.09266 0.09274 4.25014 R24 2.02201 0.02067 0.00000 0.02192 0.02192 2.04393 R25 2.02201 0.01919 0.00000 0.02083 0.02083 2.04284 A1 2.17521 -0.00339 0.00000 -0.02422 -0.02397 2.15124 A2 2.00656 0.00718 0.00000 0.02973 0.02983 2.03639 A3 2.09456 -0.00360 0.00000 -0.00501 -0.00538 2.08919 A4 2.17236 -0.00868 0.00000 -0.02771 -0.02815 2.14421 A5 1.98723 0.01812 0.00000 0.02748 0.02739 2.01462 A6 2.09505 -0.00786 0.00000 0.00806 0.00803 2.10308 A7 1.91308 -0.00382 0.00000 -0.00965 -0.00959 1.90349 A8 1.88330 0.01164 0.00000 0.02253 0.02255 1.90585 A9 2.02957 -0.00592 0.00000 -0.00987 -0.00937 2.02020 A10 1.93830 -0.01643 0.00000 -0.02887 -0.02838 1.90991 A11 1.61732 0.02142 0.00000 0.04022 0.04010 1.65741 A12 2.06373 -0.00823 0.00000 -0.01706 -0.01765 2.04608 A13 1.89630 -0.00970 0.00000 -0.01740 -0.01775 1.87855 A14 1.97136 -0.00006 0.00000 0.00190 0.00224 1.97359 A15 1.88194 0.00716 0.00000 0.01636 0.01620 1.89814 A16 1.90159 0.00035 0.00000 -0.00143 -0.00147 1.90013 A17 1.80358 0.00904 0.00000 0.01349 0.01390 1.81748 A18 1.99963 -0.00652 0.00000 -0.01282 -0.01303 1.98660 A19 1.79187 0.04405 0.00000 0.02818 0.02823 1.82010 A20 1.77580 0.02258 0.00000 0.03311 0.03331 1.80910 A21 2.16693 -0.03071 0.00000 -0.05300 -0.05370 2.11323 A22 2.33474 0.00958 0.00000 0.02447 0.02401 2.35874 A23 1.95836 -0.01417 0.00000 -0.01242 -0.01280 1.94556 A24 2.16052 -0.03024 0.00000 -0.04646 -0.04662 2.11390 A25 2.13306 0.04703 0.00000 0.06281 0.06303 2.19609 A26 2.03740 -0.00154 0.00000 0.01788 0.01881 2.05620 A27 1.99177 -0.04117 0.00000 -0.05210 -0.05179 1.93998 A28 1.71446 0.03605 0.00000 0.02195 0.02104 1.73550 A29 1.82940 0.02710 0.00000 0.05752 0.05781 1.88720 A30 1.95665 -0.01196 0.00000 -0.04375 -0.04371 1.91293 A31 1.93690 -0.01186 0.00000 -0.01041 -0.01049 1.92642 A32 1.77472 -0.00709 0.00000 0.01791 0.01767 1.79239 A33 2.07699 0.00507 0.00000 0.01255 0.01142 2.08841 A34 1.80071 0.01118 0.00000 -0.01316 -0.01286 1.78785 A35 2.12627 0.00890 0.00000 0.01698 0.01645 2.14272 A36 1.79136 -0.00805 0.00000 -0.01175 -0.01183 1.77953 A37 1.84987 -0.01075 0.00000 -0.03211 -0.03201 1.81786 A38 2.02661 -0.00790 0.00000 0.01392 0.01369 2.04031 A39 1.63691 0.01107 0.00000 0.01124 0.01127 1.64818 A40 2.03918 -0.00112 0.00000 0.00174 0.00163 2.04081 A41 1.64452 0.00007 0.00000 -0.02847 -0.02843 1.61609 A42 2.07620 0.01076 0.00000 0.00895 0.00813 2.08433 A43 1.92382 -0.01494 0.00000 -0.02489 -0.02479 1.89903 A44 1.96696 -0.00348 0.00000 0.01887 0.01862 1.98558 A45 1.67989 0.01084 0.00000 -0.00337 -0.00306 1.67683 A46 2.06837 0.00038 0.00000 0.01127 0.01063 2.07901 A47 1.65585 0.00305 0.00000 -0.00712 -0.00755 1.64830 A48 2.04290 0.00300 0.00000 0.00156 0.00116 2.04406 A49 1.96620 -0.01321 0.00000 -0.03408 -0.03397 1.93223 D1 -0.44350 -0.00133 0.00000 -0.00501 -0.00433 -0.44782 D2 2.44245 0.00482 0.00000 0.03141 0.03172 2.47417 D3 2.83010 -0.00370 0.00000 -0.01197 -0.01118 2.81893 D4 -0.56713 0.00245 0.00000 0.02446 0.02487 -0.54226 D5 -2.06875 -0.01259 0.00000 -0.07223 -0.07183 -2.14058 D6 2.52871 -0.01724 0.00000 -0.04768 -0.04729 2.48142 D7 0.52247 -0.00605 0.00000 -0.02589 -0.02560 0.49686 D8 0.95308 -0.01112 0.00000 -0.06960 -0.06916 0.88392 D9 -0.73264 -0.01577 0.00000 -0.04505 -0.04462 -0.77726 D10 -2.73888 -0.00459 0.00000 -0.02327 -0.02294 -2.76182 D11 -0.30070 -0.00729 0.00000 0.00724 0.00757 -0.29312 D12 1.40899 0.00022 0.00000 0.00115 0.00101 1.41000 D13 -2.77929 -0.00824 0.00000 -0.03780 -0.03795 -2.81724 D14 2.59768 -0.00181 0.00000 0.03594 0.03678 2.63446 D15 -1.97581 0.00570 0.00000 0.02985 0.03021 -1.94560 D16 0.11909 -0.00276 0.00000 -0.00910 -0.00874 0.11035 D17 1.48210 -0.00463 0.00000 -0.00520 -0.00498 1.47712 D18 -0.62992 0.00173 0.00000 0.00750 0.00766 -0.62226 D19 -2.85742 0.00471 0.00000 0.01010 0.01035 -2.84707 D20 -0.61501 0.00250 0.00000 0.00962 0.00979 -0.60522 D21 -2.72703 0.00886 0.00000 0.02233 0.02243 -2.70460 D22 1.32866 0.01184 0.00000 0.02493 0.02512 1.35378 D23 -2.45232 -0.00912 0.00000 -0.01262 -0.01239 -2.46471 D24 1.71885 -0.00277 0.00000 0.00008 0.00025 1.71910 D25 -0.50865 0.00021 0.00000 0.00268 0.00293 -0.50571 D26 -3.12478 -0.00080 0.00000 -0.03125 -0.03113 3.12727 D27 1.43289 -0.01348 0.00000 -0.02731 -0.02716 1.40572 D28 -0.63582 -0.00088 0.00000 0.01690 0.01710 -0.61872 D29 -1.14492 0.00521 0.00000 -0.02246 -0.02230 -1.16722 D30 -2.87044 -0.00746 0.00000 -0.01853 -0.01833 -2.88877 D31 1.34404 0.00514 0.00000 0.02569 0.02593 1.36997 D32 0.87401 -0.00341 0.00000 -0.03685 -0.03675 0.83726 D33 -0.85151 -0.01609 0.00000 -0.03291 -0.03278 -0.88429 D34 -2.92021 -0.00349 0.00000 0.01131 0.01148 -2.90873 D35 -0.33118 0.00187 0.00000 0.03637 0.03682 -0.29436 D36 1.34983 0.01330 0.00000 0.03649 0.03661 1.38643 D37 -2.91021 -0.00073 0.00000 -0.00867 -0.00853 -2.91874 D38 1.67468 -0.00193 0.00000 0.02974 0.03013 1.70481 D39 -2.92750 0.00950 0.00000 0.02985 0.02992 -2.89758 D40 -0.90435 -0.00453 0.00000 -0.01531 -0.01522 -0.91957 D41 -2.54225 0.00099 0.00000 0.03011 0.03050 -2.51175 D42 -0.86125 0.01242 0.00000 0.03023 0.03029 -0.83096 D43 1.16191 -0.00162 0.00000 -0.01493 -0.01485 1.14705 D44 -0.31314 -0.00714 0.00000 0.00151 0.00218 -0.31096 D45 2.92939 -0.02110 0.00000 -0.04145 -0.03897 2.89042 D46 0.07869 -0.00409 0.00000 0.00234 0.00268 0.08137 D47 2.95872 0.01433 0.00000 0.02884 0.02770 2.98642 D48 -1.62656 -0.01680 0.00000 -0.08582 -0.08608 -1.71264 D49 0.51378 -0.01638 0.00000 -0.03565 -0.03529 0.47849 D50 2.56379 -0.02558 0.00000 -0.05567 -0.05583 2.50796 D51 1.39930 -0.00426 0.00000 -0.04342 -0.04297 1.35633 D52 -2.74354 -0.00384 0.00000 0.00675 0.00782 -2.73572 D53 -0.69353 -0.01304 0.00000 -0.01327 -0.01272 -0.70625 D54 0.21734 -0.00103 0.00000 -0.01240 -0.01365 0.20369 D55 2.60699 0.00910 0.00000 0.04199 0.04123 2.64822 D56 -1.63501 0.00653 0.00000 -0.00159 -0.00258 -1.63760 D57 -2.66742 -0.00600 0.00000 -0.01984 -0.02045 -2.68787 D58 -0.27777 0.00413 0.00000 0.03455 0.03443 -0.24333 D59 1.76341 0.00156 0.00000 -0.00903 -0.00938 1.75403 D60 -0.45430 0.01694 0.00000 0.03940 0.03919 -0.41511 D61 -2.81613 0.00890 0.00000 -0.01457 -0.01516 -2.83129 D62 1.40536 0.02446 0.00000 0.02739 0.02722 1.43258 D63 1.79583 0.00744 0.00000 0.07149 0.07151 1.86734 D64 -0.56600 -0.00060 0.00000 0.01753 0.01717 -0.54884 D65 -2.62770 0.01496 0.00000 0.05948 0.05954 -2.56815 D66 -2.37166 0.00316 0.00000 0.04836 0.04811 -2.32354 D67 1.54970 -0.00488 0.00000 -0.00561 -0.00623 1.54347 D68 -0.51199 0.01068 0.00000 0.03634 0.03615 -0.47585 D69 -0.75135 0.01713 0.00000 0.03840 0.03847 -0.71287 D70 -2.78583 0.02381 0.00000 0.02621 0.02666 -2.75918 D71 1.35064 0.01667 0.00000 0.03825 0.03815 1.38879 D72 -2.90375 0.00323 0.00000 0.02406 0.02417 -2.87958 D73 1.34495 0.00991 0.00000 0.01187 0.01235 1.35730 D74 -0.80177 0.00277 0.00000 0.02392 0.02384 -0.77792 D75 1.34036 -0.01541 0.00000 -0.01343 -0.01348 1.32688 D76 -0.69413 -0.00873 0.00000 -0.02562 -0.02529 -0.71942 D77 -2.84084 -0.01587 0.00000 -0.01358 -0.01380 -2.85464 D78 1.23222 -0.00470 0.00000 0.00076 0.00079 1.23301 D79 -3.06982 -0.00623 0.00000 0.01834 0.01811 -3.05171 D80 -0.94024 -0.00591 0.00000 0.00392 0.00396 -0.93628 D81 -0.60744 0.00201 0.00000 -0.01090 -0.01078 -0.61822 D82 1.37371 0.00049 0.00000 0.00668 0.00653 1.38025 D83 -2.77990 0.00080 0.00000 -0.00774 -0.00762 -2.78751 D84 -2.85520 0.00166 0.00000 -0.00755 -0.00767 -2.86287 D85 -0.87405 0.00013 0.00000 0.01003 0.00965 -0.86441 D86 1.25552 0.00044 0.00000 -0.00440 -0.00451 1.25102 Item Value Threshold Converged? Maximum Force 0.150171 0.000450 NO RMS Force 0.023161 0.000300 NO Maximum Displacement 0.211004 0.001800 NO RMS Displacement 0.041210 0.001200 NO Predicted change in Energy=-5.970693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484366 0.353362 0.882829 2 1 0 -3.189535 1.048859 1.318694 3 6 0 -2.352603 -0.954910 1.303841 4 1 0 -2.611751 -1.278723 2.302501 5 6 0 -2.448841 -1.407054 -1.099724 6 1 0 -2.270216 -2.104884 -1.913539 7 1 0 -3.525742 -1.336769 -0.919129 8 6 0 -1.900566 -0.013329 -1.494351 9 1 0 -2.673119 0.493404 -2.075959 10 1 0 -0.991006 -0.065540 -2.087914 11 8 0 0.726605 -1.068206 2.327120 12 6 0 0.151662 0.111590 1.734755 13 6 0 0.610480 -2.070964 1.304472 14 6 0 0.153911 -0.185739 0.299127 15 1 0 0.962939 0.214598 -0.298268 16 6 0 0.085854 -1.516488 0.076801 17 1 0 0.351239 -1.964945 -0.867648 18 8 0 -0.149201 1.089377 2.425356 19 8 0 1.158862 -3.174340 1.425106 20 6 0 -1.771354 0.802208 -0.283756 21 1 0 -1.603170 1.866695 -0.375644 22 6 0 -2.120053 -1.909347 0.271683 23 1 0 -2.305891 -2.955469 0.470948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082109 0.000000 3 C 1.380648 2.171581 0.000000 4 H 2.166886 2.592170 1.081357 0.000000 5 C 2.651573 3.525462 2.447615 3.408539 0.000000 6 H 3.729411 4.608533 3.417713 4.309777 1.086817 7 H 2.681056 3.288177 2.542374 3.349276 1.094198 8 C 2.475129 3.271530 2.986769 4.064859 1.548807 9 H 2.968107 3.478345 3.690988 4.723886 2.148272 10 H 3.351255 4.204806 3.761506 4.834704 2.213925 11 O 3.796994 4.564541 3.246761 3.345077 4.684179 12 C 2.780805 3.495022 2.755804 3.145116 4.135598 13 C 3.953885 4.916666 3.166297 3.465036 3.947199 14 C 2.755330 3.707072 2.807791 3.585667 3.197298 15 H 3.646663 4.533608 3.863589 4.666092 3.861649 16 C 3.279031 4.341828 2.786946 3.505331 2.796581 17 H 4.059479 5.138111 3.611966 4.393182 2.864534 18 O 2.893805 3.235734 3.208098 3.418647 4.893537 19 O 5.100182 6.062614 4.155835 4.310535 4.744849 20 C 1.439016 2.154047 2.438397 3.424217 2.450639 21 H 2.156487 2.460934 3.368052 4.252452 3.457872 22 C 2.371935 3.315269 1.424914 2.182585 1.497049 23 H 3.339140 4.187379 2.167517 2.501922 2.210211 6 7 8 9 10 6 H 0.000000 7 H 1.776287 0.000000 8 C 2.164939 2.173377 0.000000 9 H 2.634352 2.326962 1.091735 0.000000 10 H 2.413651 3.067078 1.087356 1.772587 0.000000 11 O 5.295170 5.356558 4.755884 5.777876 4.842318 12 C 4.907984 4.760688 3.828103 4.758856 3.993728 13 C 4.319161 4.753080 4.286329 5.365195 4.253794 14 C 3.802027 4.043373 2.732612 3.754247 2.650141 15 H 4.294461 4.789620 3.111628 4.056949 2.664434 16 C 3.139862 3.750706 2.945143 4.035588 2.819728 17 H 2.825863 3.927879 3.045027 4.080470 2.626483 18 O 5.790339 5.335991 4.432533 5.194919 4.734139 19 O 4.903964 5.551362 5.279708 6.355618 5.160221 20 C 3.369903 2.838450 1.465380 2.029909 2.148701 21 H 4.310860 3.775426 2.207813 2.433473 2.653326 22 C 2.199086 1.929206 2.600371 3.404484 3.200323 23 H 2.531905 2.457750 3.561302 4.303058 4.077792 11 12 13 14 15 11 O 0.000000 12 C 1.439922 0.000000 13 C 1.436947 2.271387 0.000000 14 C 2.284618 1.466096 2.184776 0.000000 15 H 2.931571 2.191339 2.813681 1.082440 0.000000 16 C 2.382321 2.324603 1.445632 1.350908 1.976515 17 H 3.339398 3.335315 2.190103 2.136791 2.334262 18 O 2.330634 1.234308 3.438205 2.497729 3.069238 19 O 2.331582 3.450750 1.238029 3.348058 3.807008 20 C 4.068774 2.872165 4.055948 2.241080 2.796758 21 H 4.620219 3.257854 4.819563 2.784804 3.052920 22 C 3.610513 3.374235 2.923796 2.853506 3.786929 23 H 4.025316 4.128393 3.159483 3.708309 4.618037 16 17 18 19 20 16 C 0.000000 17 H 1.078669 0.000000 18 O 3.515891 4.519203 0.000000 19 O 2.391181 2.715071 4.570647 0.000000 20 C 2.992586 3.536024 3.170668 5.226788 0.000000 21 H 3.808337 4.329347 3.250208 6.023583 1.081601 22 C 2.249076 2.721847 4.185083 3.698903 2.789737 23 H 2.818947 3.135812 4.983153 3.600394 3.869812 21 22 23 21 H 0.000000 22 C 3.865836 0.000000 23 H 4.946089 1.081024 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 -1.501307 1.063107 0.841973 2 1 0 -2.009012 1.872669 1.349718 3 6 0 -0.740797 0.116186 1.498595 4 1 0 -0.262545 0.304654 2.449957 5 6 0 -2.039840 -1.429301 0.114842 6 1 0 -2.144928 -2.428392 -0.299821 7 1 0 -2.773061 -1.295965 0.916014 8 6 0 -2.298946 -0.385486 -0.999661 9 1 0 -3.377539 -0.228202 -1.061165 10 1 0 -1.933658 -0.702259 -1.973602 11 8 0 2.206212 0.546629 0.205802 12 6 0 1.054364 1.292889 -0.229764 13 6 0 1.857286 -0.824045 -0.047809 14 6 0 0.332357 0.346631 -1.085766 15 1 0 0.473978 0.424326 -2.156086 16 6 0 0.581961 -0.929722 -0.720291 17 1 0 0.387687 -1.770841 -1.367054 18 8 0 0.906752 2.477531 0.083843 19 8 0 2.695275 -1.728603 0.062934 20 6 0 -1.772669 0.910534 -0.562965 21 1 0 -2.040323 1.804346 -1.110068 22 6 0 -0.847236 -1.211840 0.993228 23 1 0 -0.537546 -2.038519 1.617173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950049 0.8343681 0.6503494 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 468.5477545245 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.004218 -0.001066 0.012459 Ang= -1.51 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) = 0.527632922251E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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 0.019945200 0.017864289 -0.028290810 2 1 0.005621964 0.012339515 0.021203832 3 6 -0.021197281 -0.025769792 -0.033688143 4 1 0.000566602 -0.001954765 0.012177052 5 6 0.014009359 0.011199240 0.006501660 6 1 0.008242575 -0.015556593 -0.011170365 7 1 -0.030871240 0.007043966 -0.014160286 8 6 -0.011333524 -0.029932489 0.021574218 9 1 -0.016454694 0.007461189 -0.020115120 10 1 0.017734889 -0.003874596 -0.009764659 11 8 -0.020335773 -0.007782882 -0.008605483 12 6 0.013938581 0.019416551 0.037540891 13 6 0.032401948 -0.054897650 0.036669409 14 6 -0.018937932 0.101073950 -0.028547477 15 1 -0.002407092 0.036298420 -0.016017703 16 6 -0.032227060 -0.057560095 -0.013000117 17 1 -0.007001686 -0.012253784 -0.011994805 18 8 0.015700018 -0.037090846 -0.012662163 19 8 -0.013611326 0.027639916 0.020131914 20 6 -0.000806145 -0.025374629 0.044150923 21 1 0.007107579 0.011350763 -0.002331081 22 6 0.028925466 0.034048410 0.008807053 23 1 0.010989571 -0.013688089 0.001591259 ------------------------------------------------------------------- Cartesian Forces: Max 0.101073950 RMS 0.025041816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083198978 RMS 0.013687725 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 --- -0.08366 0.00100 0.00423 0.00667 0.00894 Eigenvalues --- 0.01087 0.01144 0.01244 0.01666 0.01790 Eigenvalues --- 0.02021 0.02308 0.02589 0.02764 0.02997 Eigenvalues --- 0.03026 0.03586 0.03918 0.04091 0.04194 Eigenvalues --- 0.04358 0.04638 0.04734 0.04977 0.05592 Eigenvalues --- 0.06222 0.06737 0.07362 0.08128 0.08358 Eigenvalues --- 0.09128 0.09698 0.10445 0.10480 0.10627 Eigenvalues --- 0.12449 0.13945 0.16055 0.17563 0.20723 Eigenvalues --- 0.24705 0.28609 0.33696 0.34694 0.35896 Eigenvalues --- 0.37126 0.40059 0.40119 0.40239 0.40605 Eigenvalues --- 0.40759 0.41249 0.41304 0.42674 0.43701 Eigenvalues --- 0.46010 0.49909 0.53786 0.58589 0.64532 Eigenvalues --- 0.78983 0.94204 1.00015 Eigenvectors required to have negative eigenvalues: R23 R21 R5 R3 D63 1 0.58114 0.57479 -0.14861 -0.14794 0.13665 D8 D32 D35 D5 D48 1 -0.13097 -0.11602 0.11577 -0.11353 -0.11136 RFO step: Lambda0=4.278202910D-03 Lambda=-8.01191756D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.05068649 RMS(Int)= 0.00195468 Iteration 2 RMS(Cart)= 0.00216485 RMS(Int)= 0.00068067 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00068066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04489 0.01281 0.00000 0.02058 0.02058 2.06546 R2 2.60905 0.01531 0.00000 0.03460 0.03451 2.64355 R3 2.71935 -0.02141 0.00000 -0.06772 -0.06821 2.65114 R4 2.04347 0.01170 0.00000 0.02060 0.02060 2.06406 R5 2.69270 -0.01333 0.00000 -0.05982 -0.05993 2.63277 R6 2.05379 0.01971 0.00000 0.03084 0.03084 2.08462 R7 2.06773 0.02850 0.00000 0.04269 0.04269 2.11042 R8 2.92682 -0.00412 0.00000 -0.02814 -0.02769 2.89913 R9 2.82901 0.01202 0.00000 0.00153 0.00130 2.83031 R10 2.06308 0.02582 0.00000 0.03844 0.03844 2.10152 R11 2.05481 0.02035 0.00000 0.03300 0.03300 2.08781 R12 2.76917 0.02987 0.00000 0.03254 0.03259 2.80176 R13 2.72106 -0.00297 0.00000 -0.03267 -0.03265 2.68840 R14 2.71544 -0.01161 0.00000 -0.04103 -0.04130 2.67414 R15 2.77052 0.02354 0.00000 0.03759 0.03795 2.80847 R16 2.33250 -0.04029 0.00000 -0.02595 -0.02595 2.30656 R17 2.73185 0.05615 0.00000 0.04881 0.04860 2.78045 R18 2.33954 -0.02870 0.00000 -0.02607 -0.02607 2.31347 R19 2.04552 0.02047 0.00000 0.01765 0.01765 2.06316 R20 2.55285 0.08320 0.00000 0.06301 0.06337 2.61622 R21 4.23503 -0.02563 0.00000 0.00463 0.00476 4.23978 R22 2.03839 0.01387 0.00000 0.01445 0.01445 2.05284 R23 4.25014 -0.02398 0.00000 0.02966 0.02960 4.27974 R24 2.04393 0.01247 0.00000 0.02091 0.02091 2.06484 R25 2.04284 0.01165 0.00000 0.02031 0.02031 2.06315 A1 2.15124 -0.00292 0.00000 -0.02459 -0.02426 2.12698 A2 2.03639 0.00697 0.00000 0.04008 0.04027 2.07666 A3 2.08919 -0.00384 0.00000 -0.01338 -0.01406 2.07513 A4 2.14421 -0.00640 0.00000 -0.02926 -0.03045 2.11375 A5 2.01462 0.01130 0.00000 0.03015 0.02970 2.04432 A6 2.10308 -0.00335 0.00000 0.01337 0.01258 2.11566 A7 1.90349 -0.00306 0.00000 -0.01381 -0.01360 1.88989 A8 1.90585 0.00794 0.00000 0.02454 0.02403 1.92988 A9 2.02020 -0.00400 0.00000 -0.01669 -0.01622 2.00399 A10 1.90991 -0.01032 0.00000 -0.02587 -0.02511 1.88480 A11 1.65741 0.01585 0.00000 0.06062 0.06033 1.71775 A12 2.04608 -0.00684 0.00000 -0.02785 -0.02802 2.01806 A13 1.87855 -0.00618 0.00000 -0.01108 -0.01212 1.86642 A14 1.97359 -0.00062 0.00000 -0.00577 -0.00515 1.96845 A15 1.89814 0.00597 0.00000 0.02421 0.02409 1.92223 A16 1.90013 -0.00006 0.00000 -0.00618 -0.00611 1.89401 A17 1.81748 0.00684 0.00000 0.02511 0.02557 1.84305 A18 1.98660 -0.00558 0.00000 -0.02378 -0.02408 1.96252 A19 1.82010 0.02511 0.00000 0.02875 0.02886 1.84896 A20 1.80910 0.01527 0.00000 0.04149 0.04115 1.85026 A21 2.11323 -0.02101 0.00000 -0.05929 -0.06003 2.05320 A22 2.35874 0.00643 0.00000 0.02167 0.02096 2.37971 A23 1.94556 -0.00930 0.00000 -0.01785 -0.01857 1.92699 A24 2.11390 -0.01996 0.00000 -0.04868 -0.04902 2.06488 A25 2.19609 0.03095 0.00000 0.07403 0.07426 2.27034 A26 2.05620 0.00062 0.00000 0.01698 0.01802 2.07422 A27 1.93998 -0.02557 0.00000 -0.05779 -0.05748 1.88250 A28 1.73550 0.02124 0.00000 0.03433 0.03346 1.76896 A29 1.88720 0.01929 0.00000 0.08414 0.08436 1.97157 A30 1.91293 -0.01060 0.00000 -0.07800 -0.07742 1.83551 A31 1.92642 -0.00649 0.00000 -0.01065 -0.01085 1.91557 A32 1.79239 -0.00159 0.00000 0.03124 0.03074 1.82313 A33 2.08841 0.00278 0.00000 0.01083 0.00848 2.09689 A34 1.78785 0.00571 0.00000 -0.01544 -0.01482 1.77303 A35 2.14272 0.00513 0.00000 0.01769 0.01695 2.15967 A36 1.77953 -0.00369 0.00000 0.00136 0.00077 1.78030 A37 1.81786 -0.00939 0.00000 -0.05962 -0.05959 1.75827 A38 2.04031 -0.00298 0.00000 0.02068 0.02033 2.06064 A39 1.64818 0.00737 0.00000 0.01341 0.01339 1.66158 A40 2.04081 -0.00058 0.00000 0.00977 0.00965 2.05046 A41 1.61609 -0.00195 0.00000 -0.02778 -0.02792 1.58817 A42 2.08433 0.00584 0.00000 -0.00173 -0.00312 2.08121 A43 1.89903 -0.01000 0.00000 -0.03879 -0.03883 1.86020 A44 1.98558 -0.00012 0.00000 0.02479 0.02444 2.01001 A45 1.67683 0.00637 0.00000 0.00242 0.00280 1.67963 A46 2.07901 0.00040 0.00000 0.01166 0.01077 2.08978 A47 1.64830 0.00099 0.00000 -0.00809 -0.00877 1.63953 A48 2.04406 0.00135 0.00000 0.00019 -0.00063 2.04343 A49 1.93223 -0.00950 0.00000 -0.04959 -0.04940 1.88283 D1 -0.44782 0.00011 0.00000 0.00907 0.01010 -0.43772 D2 2.47417 0.00771 0.00000 0.08391 0.08410 2.55827 D3 2.81893 -0.00244 0.00000 -0.01434 -0.01317 2.80576 D4 -0.54226 0.00516 0.00000 0.06050 0.06083 -0.48143 D5 -2.14058 -0.01179 0.00000 -0.10537 -0.10512 -2.24570 D6 2.48142 -0.01302 0.00000 -0.08352 -0.08308 2.39834 D7 0.49686 -0.00556 0.00000 -0.04930 -0.04872 0.44814 D8 0.88392 -0.01004 0.00000 -0.08775 -0.08693 0.79699 D9 -0.77726 -0.01127 0.00000 -0.06590 -0.06490 -0.84216 D10 -2.76182 -0.00381 0.00000 -0.03168 -0.03054 -2.79236 D11 -0.29312 -0.00552 0.00000 -0.01953 -0.01956 -0.31269 D12 1.41000 -0.00153 0.00000 -0.02324 -0.02387 1.38613 D13 -2.81724 -0.00855 0.00000 -0.07712 -0.07770 -2.89494 D14 2.63446 0.00141 0.00000 0.04753 0.04868 2.68314 D15 -1.94560 0.00540 0.00000 0.04381 0.04437 -1.90123 D16 0.11035 -0.00162 0.00000 -0.01007 -0.00946 0.10089 D17 1.47712 -0.00261 0.00000 0.00106 0.00137 1.47849 D18 -0.62226 0.00205 0.00000 0.01986 0.02011 -0.60215 D19 -2.84707 0.00514 0.00000 0.03638 0.03679 -2.81028 D20 -0.60522 0.00251 0.00000 0.01859 0.01887 -0.58635 D21 -2.70460 0.00717 0.00000 0.03740 0.03761 -2.66699 D22 1.35378 0.01026 0.00000 0.05391 0.05428 1.40806 D23 -2.46471 -0.00695 0.00000 -0.02544 -0.02506 -2.48977 D24 1.71910 -0.00229 0.00000 -0.00663 -0.00632 1.71278 D25 -0.50571 0.00080 0.00000 0.00988 0.01036 -0.49535 D26 3.12727 -0.00197 0.00000 -0.03763 -0.03729 3.08999 D27 1.40572 -0.00943 0.00000 -0.04020 -0.03977 1.36595 D28 -0.61872 0.00065 0.00000 0.02281 0.02320 -0.59552 D29 -1.16722 0.00224 0.00000 -0.02437 -0.02411 -1.19133 D30 -2.88877 -0.00522 0.00000 -0.02694 -0.02659 -2.91536 D31 1.36997 0.00486 0.00000 0.03606 0.03638 1.40635 D32 0.83726 -0.00253 0.00000 -0.02721 -0.02732 0.80994 D33 -0.88429 -0.00998 0.00000 -0.02978 -0.02981 -0.91410 D34 -2.90873 0.00010 0.00000 0.03323 0.03317 -2.87557 D35 -0.29436 0.00211 0.00000 0.03347 0.03422 -0.26014 D36 1.38643 0.00910 0.00000 0.03635 0.03648 1.42291 D37 -2.91874 -0.00227 0.00000 -0.02772 -0.02718 -2.94592 D38 1.70481 0.00098 0.00000 0.04355 0.04429 1.74911 D39 -2.89758 0.00796 0.00000 0.04643 0.04655 -2.85103 D40 -0.91957 -0.00341 0.00000 -0.01764 -0.01711 -0.93668 D41 -2.51175 0.00233 0.00000 0.03959 0.04015 -2.47160 D42 -0.83096 0.00932 0.00000 0.04247 0.04241 -0.78855 D43 1.14705 -0.00205 0.00000 -0.02161 -0.02125 1.12581 D44 -0.31096 -0.00162 0.00000 0.02144 0.02259 -0.28837 D45 2.89042 -0.01181 0.00000 -0.03491 -0.03136 2.85905 D46 0.08137 -0.00291 0.00000 -0.00797 -0.00714 0.07423 D47 2.98642 0.00887 0.00000 0.03479 0.03274 3.01917 D48 -1.71264 -0.01628 0.00000 -0.14015 -0.14028 -1.85292 D49 0.47849 -0.01209 0.00000 -0.05998 -0.05908 0.41941 D50 2.50796 -0.01818 0.00000 -0.07620 -0.07671 2.43125 D51 1.35633 -0.00529 0.00000 -0.07585 -0.07514 1.28119 D52 -2.73572 -0.00109 0.00000 0.00432 0.00606 -2.72966 D53 -0.70625 -0.00719 0.00000 -0.01190 -0.01157 -0.71782 D54 0.20369 -0.00165 0.00000 -0.01663 -0.01872 0.18497 D55 2.64822 0.00731 0.00000 0.05798 0.05683 2.70505 D56 -1.63760 0.00106 0.00000 -0.02263 -0.02382 -1.66142 D57 -2.68787 -0.00535 0.00000 -0.04078 -0.04199 -2.72986 D58 -0.24333 0.00361 0.00000 0.03383 0.03356 -0.20977 D59 1.75403 -0.00263 0.00000 -0.04678 -0.04709 1.70695 D60 -0.41511 0.01199 0.00000 0.05552 0.05500 -0.36011 D61 -2.83129 0.00403 0.00000 -0.01886 -0.02001 -2.85129 D62 1.43258 0.01653 0.00000 0.04838 0.04826 1.48084 D63 1.86734 0.00852 0.00000 0.10038 0.10069 1.96803 D64 -0.54884 0.00055 0.00000 0.02600 0.02568 -0.52316 D65 -2.56815 0.01306 0.00000 0.09324 0.09395 -2.47420 D66 -2.32354 0.00365 0.00000 0.05082 0.05052 -2.27303 D67 1.54347 -0.00432 0.00000 -0.02356 -0.02449 1.51898 D68 -0.47585 0.00819 0.00000 0.04368 0.04378 -0.43207 D69 -0.71287 0.01173 0.00000 0.03687 0.03720 -0.67568 D70 -2.75918 0.01428 0.00000 0.01790 0.01878 -2.74040 D71 1.38879 0.01145 0.00000 0.04223 0.04221 1.43100 D72 -2.87958 0.00418 0.00000 0.03321 0.03358 -2.84600 D73 1.35730 0.00673 0.00000 0.01424 0.01516 1.37246 D74 -0.77792 0.00390 0.00000 0.03857 0.03860 -0.73932 D75 1.32688 -0.00898 0.00000 -0.01527 -0.01536 1.31152 D76 -0.71942 -0.00643 0.00000 -0.03424 -0.03378 -0.75320 D77 -2.85464 -0.00926 0.00000 -0.00991 -0.01034 -2.86498 D78 1.23301 -0.00186 0.00000 0.00624 0.00587 1.23888 D79 -3.05171 -0.00098 0.00000 0.03048 0.02968 -3.02203 D80 -0.93628 -0.00202 0.00000 0.01087 0.01058 -0.92571 D81 -0.61822 -0.00072 0.00000 -0.02297 -0.02274 -0.64096 D82 1.38025 0.00016 0.00000 0.00127 0.00107 1.38131 D83 -2.78751 -0.00089 0.00000 -0.01833 -0.01804 -2.80555 D84 -2.86287 -0.00029 0.00000 -0.01554 -0.01547 -2.87834 D85 -0.86441 0.00059 0.00000 0.00870 0.00834 -0.85607 D86 1.25102 -0.00045 0.00000 -0.01090 -0.01076 1.24025 Item Value Threshold Converged? Maximum Force 0.083199 0.000450 NO RMS Force 0.013688 0.000300 NO Maximum Displacement 0.252821 0.001800 NO RMS Displacement 0.050561 0.001200 NO Predicted change in Energy=-4.497445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475697 0.377041 0.891075 2 1 0 -3.137531 1.074242 1.411198 3 6 0 -2.367702 -0.964053 1.274151 4 1 0 -2.592927 -1.279128 2.295437 5 6 0 -2.446777 -1.423150 -1.122058 6 1 0 -2.214640 -2.147464 -1.921049 7 1 0 -3.557118 -1.350773 -1.026568 8 6 0 -1.910542 -0.031860 -1.483164 9 1 0 -2.680459 0.456970 -2.119550 10 1 0 -0.962144 -0.072329 -2.048434 11 8 0 0.727867 -1.082782 2.312927 12 6 0 0.209434 0.108617 1.733526 13 6 0 0.596731 -2.085323 1.322875 14 6 0 0.154981 -0.137824 0.268933 15 1 0 0.890720 0.348385 -0.374705 16 6 0 0.084622 -1.506233 0.070968 17 1 0 0.292986 -1.989935 -0.879137 18 8 0 -0.062918 1.031465 2.484517 19 8 0 1.096361 -3.182151 1.537558 20 6 0 -1.808285 0.807605 -0.265370 21 1 0 -1.620331 1.878910 -0.369745 22 6 0 -2.137785 -1.896550 0.264894 23 1 0 -2.274707 -2.960292 0.469023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092997 0.000000 3 C 1.398908 2.183132 0.000000 4 H 2.174597 2.572319 1.092256 0.000000 5 C 2.700783 3.623740 2.441074 3.423649 0.000000 6 H 3.788050 4.725991 3.410748 4.321558 1.103135 7 H 2.798601 3.464024 2.618697 3.459843 1.116787 8 C 2.474593 3.332611 2.946314 4.037220 1.534156 9 H 3.018639 3.613326 3.692470 4.744872 2.141134 10 H 3.336688 4.244524 3.716227 4.794271 2.210663 11 O 3.796784 4.517429 3.267369 3.326640 4.689705 12 C 2.826960 3.498356 2.829006 3.177232 4.190003 13 C 3.960998 4.892378 3.169777 3.430706 3.959686 14 C 2.751838 3.689784 2.838494 3.600040 3.218084 15 H 3.596635 4.465772 3.880533 4.681266 3.851722 16 C 3.282458 4.340200 2.784871 3.488425 2.799678 17 H 4.049918 5.138411 3.573283 4.348754 2.808302 18 O 2.964596 3.256852 3.280108 3.431550 4.971449 19 O 5.083835 6.004888 4.121780 4.219801 4.766703 20 C 1.402922 2.156124 2.412850 3.395269 2.473431 21 H 2.139376 2.474094 3.367996 4.245273 3.486057 22 C 2.382331 3.337530 1.393202 2.170592 1.497738 23 H 3.369913 4.231976 2.154495 2.502671 2.218998 6 7 8 9 10 6 H 0.000000 7 H 1.799183 0.000000 8 C 2.181742 2.158523 0.000000 9 H 2.653200 2.287155 1.112077 0.000000 10 H 2.427171 3.067983 1.104820 1.799394 0.000000 11 O 5.264832 5.439223 4.740880 5.799515 4.785251 12 C 4.931730 4.892326 3.855013 4.828978 3.963402 13 C 4.293101 4.828448 4.286838 5.390132 4.224685 14 C 3.801287 4.114517 2.710619 3.754777 2.573412 15 H 4.273606 4.805760 3.036501 3.976128 2.532089 16 C 3.109006 3.806708 2.927419 4.037104 2.764718 17 H 2.720034 3.905582 3.009060 4.045658 2.572901 18 O 5.843331 5.496564 4.504095 5.327195 4.751275 19 O 4.898496 5.619924 5.300052 6.393904 5.173758 20 C 3.411574 2.880354 1.482627 2.078850 2.160916 21 H 4.355622 3.822750 2.230464 2.491506 2.656792 22 C 2.201639 1.995057 2.566011 3.393984 3.171971 23 H 2.525222 2.543998 3.538271 4.306162 4.049783 11 12 13 14 15 11 O 0.000000 12 C 1.422642 0.000000 13 C 1.415093 2.265394 0.000000 14 C 2.323587 1.486180 2.258028 0.000000 15 H 3.049283 2.228515 2.981803 1.091779 0.000000 16 C 2.370539 2.321082 1.471351 1.384444 2.070756 17 H 3.346838 3.352151 2.224909 2.183444 2.465660 18 O 2.263808 1.220578 3.391006 2.514663 3.090498 19 O 2.268112 3.413824 1.224234 3.429800 4.020413 20 C 4.080839 2.924954 4.083584 2.243597 2.739975 21 H 4.634909 3.302382 4.847213 2.761677 2.940733 22 C 3.615055 3.418627 2.938118 2.889621 3.823698 23 H 3.992552 4.145856 3.120863 3.729577 4.656087 16 17 18 19 20 16 C 0.000000 17 H 1.086316 0.000000 18 O 3.505268 4.535383 0.000000 19 O 2.446058 2.811975 4.471601 0.000000 20 C 3.008333 3.552223 3.264705 5.254109 0.000000 21 H 3.815795 4.346059 3.360136 6.052483 1.092664 22 C 2.264740 2.688155 4.219606 3.705690 2.775285 23 H 2.799851 3.058133 4.988822 3.543315 3.867032 21 22 23 21 H 0.000000 22 C 3.863240 0.000000 23 H 4.954757 1.091771 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 -1.463070 1.107178 0.872610 2 1 0 -1.859518 1.956721 1.434524 3 6 0 -0.752195 0.076269 1.496169 4 1 0 -0.221050 0.244947 2.435561 5 6 0 -2.092211 -1.398920 0.086554 6 1 0 -2.173988 -2.400377 -0.368752 7 1 0 -2.887520 -1.301774 0.864538 8 6 0 -2.323546 -0.307433 -0.966430 9 1 0 -3.422984 -0.158675 -1.042733 10 1 0 -1.937090 -0.585866 -1.963302 11 8 0 2.212884 0.458804 0.177960 12 6 0 1.123924 1.264741 -0.256255 13 6 0 1.830053 -0.880047 -0.073843 14 6 0 0.290039 0.393648 -1.124912 15 1 0 0.312722 0.550506 -2.205126 16 6 0 0.531718 -0.921130 -0.764864 17 1 0 0.270327 -1.774215 -1.384544 18 8 0 1.087509 2.422456 0.128687 19 8 0 2.660541 -1.763205 0.096656 20 6 0 -1.778403 0.986050 -0.489037 21 1 0 -2.021859 1.901512 -1.033621 22 6 0 -0.897539 -1.205055 0.968820 23 1 0 -0.559135 -2.069022 1.544152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002545 0.8243437 0.6458275 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 467.8004731080 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.009330 -0.003629 0.016005 Ang= -2.16 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) = 0.787038568848E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0002 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 0.006559142 0.005565896 -0.010003503 2 1 0.010718713 0.006410372 0.015566115 3 6 -0.023359226 -0.010247152 -0.012112031 4 1 0.002185581 -0.000222721 0.005712451 5 6 0.002382728 0.004535556 0.006005679 6 1 0.006213988 -0.006725275 -0.003071900 7 1 -0.012661893 0.001972762 -0.011457582 8 6 -0.005395221 -0.012828126 0.011796323 9 1 -0.004590642 0.003750182 -0.009952264 10 1 0.007239157 -0.002358761 -0.004155639 11 8 -0.013099786 -0.004061899 -0.000352035 12 6 0.010956238 0.004488425 0.010444413 13 6 0.010824095 -0.021274931 0.010497637 14 6 -0.000438535 0.034577308 -0.011000231 15 1 -0.012428259 0.024253834 -0.008511894 16 6 -0.007176914 -0.017257873 -0.000260882 17 1 -0.007569896 -0.006782031 -0.004191581 18 8 0.006658336 -0.007193102 -0.002333929 19 8 -0.005528474 0.004337922 0.010064927 20 6 -0.000821343 -0.011757556 0.014382837 21 1 0.004441266 0.004001716 -0.004148212 22 6 0.014151120 0.013215403 -0.002705045 23 1 0.010739828 -0.006399950 -0.000213654 ------------------------------------------------------------------- Cartesian Forces: Max 0.034577308 RMS 0.010292619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033626100 RMS 0.006226171 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 --- -0.08050 0.00100 0.00420 0.00674 0.00877 Eigenvalues --- 0.01031 0.01147 0.01246 0.01615 0.01782 Eigenvalues --- 0.02022 0.02183 0.02574 0.02764 0.02942 Eigenvalues --- 0.03013 0.03580 0.03900 0.04011 0.04213 Eigenvalues --- 0.04348 0.04615 0.04742 0.04959 0.05509 Eigenvalues --- 0.06212 0.06730 0.07358 0.08118 0.08344 Eigenvalues --- 0.09053 0.09674 0.10412 0.10421 0.10661 Eigenvalues --- 0.12628 0.13914 0.16049 0.17483 0.20721 Eigenvalues --- 0.24710 0.28667 0.33931 0.34754 0.35939 Eigenvalues --- 0.37201 0.40039 0.40119 0.40239 0.40595 Eigenvalues --- 0.40727 0.41250 0.41301 0.42668 0.43702 Eigenvalues --- 0.45969 0.49842 0.53704 0.58514 0.64529 Eigenvalues --- 0.78262 0.94270 1.00085 Eigenvectors required to have negative eigenvalues: R21 R23 R3 R5 D63 1 0.58604 0.58318 -0.14164 -0.14011 0.13286 D8 D35 D32 D11 D5 1 -0.12475 0.11706 -0.11494 0.11428 -0.10587 RFO step: Lambda0=1.097151553D-03 Lambda=-4.18191109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.06941600 RMS(Int)= 0.00363528 Iteration 2 RMS(Cart)= 0.00384172 RMS(Int)= 0.00104521 Iteration 3 RMS(Cart)= 0.00001373 RMS(Int)= 0.00104510 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00104510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06546 0.00501 0.00000 0.01123 0.01123 2.07669 R2 2.64355 0.00642 0.00000 0.01798 0.01790 2.66145 R3 2.65114 -0.00283 0.00000 -0.01239 -0.01268 2.63845 R4 2.06406 0.00495 0.00000 0.01235 0.01235 2.07641 R5 2.63277 -0.00018 0.00000 -0.01173 -0.01174 2.62103 R6 2.08462 0.00795 0.00000 0.02237 0.02237 2.10699 R7 2.11042 0.01174 0.00000 0.02723 0.02723 2.13765 R8 2.89913 -0.00158 0.00000 -0.01879 -0.01813 2.88100 R9 2.83031 0.00490 0.00000 -0.00608 -0.00578 2.82453 R10 2.10152 0.01052 0.00000 0.02530 0.02530 2.12682 R11 2.08781 0.00843 0.00000 0.02556 0.02556 2.11336 R12 2.80176 0.01200 0.00000 0.01886 0.01867 2.82043 R13 2.68840 0.00081 0.00000 -0.01230 -0.01208 2.67632 R14 2.67414 -0.00167 0.00000 0.00167 0.00196 2.67610 R15 2.80847 0.00975 0.00000 0.01844 0.01818 2.82666 R16 2.30656 -0.00836 0.00000 0.00164 0.00164 2.30820 R17 2.78045 0.02266 0.00000 0.02921 0.02920 2.80965 R18 2.31347 -0.00438 0.00000 -0.00354 -0.00354 2.30992 R19 2.06316 0.00744 0.00000 0.00604 0.00604 2.06920 R20 2.61622 0.03363 0.00000 0.03814 0.03787 2.65409 R21 4.23978 -0.01377 0.00000 -0.04281 -0.04271 4.19708 R22 2.05284 0.00523 0.00000 0.00779 0.00779 2.06063 R23 4.27974 -0.01239 0.00000 -0.02388 -0.02423 4.25551 R24 2.06484 0.00508 0.00000 0.01271 0.01271 2.07754 R25 2.06315 0.00485 0.00000 0.01277 0.01277 2.07591 A1 2.12698 -0.00178 0.00000 -0.01563 -0.01575 2.11123 A2 2.07666 0.00486 0.00000 0.03140 0.03128 2.10794 A3 2.07513 -0.00287 0.00000 -0.01046 -0.01179 2.06334 A4 2.11375 -0.00303 0.00000 -0.01472 -0.01734 2.09641 A5 2.04432 0.00438 0.00000 0.02087 0.01910 2.06342 A6 2.11566 -0.00038 0.00000 0.01011 0.00750 2.12316 A7 1.88989 -0.00195 0.00000 -0.01396 -0.01353 1.87636 A8 1.92988 0.00347 0.00000 0.00978 0.00850 1.93838 A9 2.00399 -0.00222 0.00000 -0.02426 -0.02442 1.97957 A10 1.88480 -0.00417 0.00000 -0.00733 -0.00701 1.87778 A11 1.71775 0.00916 0.00000 0.07088 0.07060 1.78834 A12 2.01806 -0.00407 0.00000 -0.02773 -0.02733 1.99073 A13 1.86642 -0.00239 0.00000 0.00765 0.00616 1.87259 A14 1.96845 -0.00112 0.00000 -0.01854 -0.01763 1.95082 A15 1.92223 0.00409 0.00000 0.02773 0.02691 1.94915 A16 1.89401 -0.00050 0.00000 -0.01504 -0.01485 1.87916 A17 1.84305 0.00395 0.00000 0.02937 0.02941 1.87246 A18 1.96252 -0.00374 0.00000 -0.02707 -0.02713 1.93539 A19 1.84896 0.01044 0.00000 0.02526 0.02528 1.87424 A20 1.85026 0.00661 0.00000 0.02792 0.02649 1.87675 A21 2.05320 -0.00794 0.00000 -0.01669 -0.01670 2.03649 A22 2.37971 0.00138 0.00000 -0.01086 -0.01096 2.36875 A23 1.92699 -0.00561 0.00000 -0.02600 -0.02675 1.90024 A24 2.06488 -0.00813 0.00000 -0.02546 -0.02591 2.03897 A25 2.27034 0.01452 0.00000 0.06129 0.06122 2.33157 A26 2.07422 0.00053 0.00000 0.00907 0.00670 2.08092 A27 1.88250 -0.00996 0.00000 -0.02533 -0.02595 1.85655 A28 1.76896 0.00908 0.00000 0.03840 0.03845 1.80741 A29 1.97157 0.01112 0.00000 0.11231 0.11013 2.08170 A30 1.83551 -0.00807 0.00000 -0.12627 -0.12350 1.71201 A31 1.91557 -0.00325 0.00000 -0.02526 -0.02543 1.89015 A32 1.82313 0.00125 0.00000 0.03403 0.03328 1.85641 A33 2.09689 0.00101 0.00000 0.01510 0.01032 2.10722 A34 1.77303 0.00147 0.00000 -0.02548 -0.02534 1.74769 A35 2.15967 0.00228 0.00000 0.02438 0.02308 2.18275 A36 1.78030 0.00005 0.00000 0.02945 0.02879 1.80909 A37 1.75827 -0.00746 0.00000 -0.10425 -0.10420 1.65406 A38 2.06064 0.00011 0.00000 0.02630 0.02566 2.08630 A39 1.66158 0.00323 0.00000 -0.00026 -0.00058 1.66100 A40 2.05046 0.00053 0.00000 0.02648 0.02580 2.07626 A41 1.58817 -0.00149 0.00000 -0.00957 -0.00994 1.57823 A42 2.08121 0.00123 0.00000 -0.02079 -0.02229 2.05892 A43 1.86020 -0.00582 0.00000 -0.05891 -0.05890 1.80130 A44 2.01001 0.00150 0.00000 0.02733 0.02683 2.03684 A45 1.67963 0.00285 0.00000 0.00171 0.00206 1.68169 A46 2.08978 0.00028 0.00000 0.01469 0.01314 2.10292 A47 1.63953 -0.00026 0.00000 -0.00491 -0.00570 1.63383 A48 2.04343 0.00021 0.00000 0.00125 -0.00034 2.04309 A49 1.88283 -0.00584 0.00000 -0.07068 -0.07017 1.81266 D1 -0.43772 0.00152 0.00000 0.04900 0.04925 -0.38848 D2 2.55827 0.00895 0.00000 0.17442 0.17414 2.73241 D3 2.80576 -0.00123 0.00000 -0.01390 -0.01359 2.79217 D4 -0.48143 0.00620 0.00000 0.11152 0.11131 -0.37013 D5 -2.24570 -0.00941 0.00000 -0.16558 -0.16645 -2.41215 D6 2.39834 -0.00948 0.00000 -0.15789 -0.15796 2.24038 D7 0.44814 -0.00477 0.00000 -0.09702 -0.09611 0.35203 D8 0.79699 -0.00712 0.00000 -0.10722 -0.10652 0.69047 D9 -0.84216 -0.00719 0.00000 -0.09953 -0.09803 -0.94019 D10 -2.79236 -0.00248 0.00000 -0.03866 -0.03618 -2.82854 D11 -0.31269 -0.00421 0.00000 -0.05978 -0.06052 -0.37321 D12 1.38613 -0.00286 0.00000 -0.05978 -0.06125 1.32488 D13 -2.89494 -0.00791 0.00000 -0.13878 -0.14009 -3.03503 D14 2.68314 0.00299 0.00000 0.06358 0.06421 2.74735 D15 -1.90123 0.00434 0.00000 0.06358 0.06348 -1.83774 D16 0.10089 -0.00070 0.00000 -0.01542 -0.01536 0.08553 D17 1.47849 -0.00061 0.00000 0.02106 0.02117 1.49966 D18 -0.60215 0.00222 0.00000 0.04542 0.04553 -0.55662 D19 -2.81028 0.00480 0.00000 0.07358 0.07397 -2.73631 D20 -0.58635 0.00227 0.00000 0.03679 0.03694 -0.54941 D21 -2.66699 0.00510 0.00000 0.06115 0.06130 -2.60569 D22 1.40806 0.00768 0.00000 0.08931 0.08974 1.49780 D23 -2.48977 -0.00426 0.00000 -0.03104 -0.03054 -2.52030 D24 1.71278 -0.00143 0.00000 -0.00668 -0.00618 1.70660 D25 -0.49535 0.00115 0.00000 0.02148 0.02226 -0.47309 D26 3.08999 -0.00218 0.00000 -0.04987 -0.04932 3.04066 D27 1.36595 -0.00544 0.00000 -0.05327 -0.05259 1.31336 D28 -0.59552 0.00142 0.00000 0.03114 0.03157 -0.56395 D29 -1.19133 0.00001 0.00000 -0.03432 -0.03424 -1.22557 D30 -2.91536 -0.00325 0.00000 -0.03773 -0.03751 -2.95287 D31 1.40635 0.00361 0.00000 0.04668 0.04665 1.45301 D32 0.80994 -0.00098 0.00000 -0.01133 -0.01175 0.79819 D33 -0.91410 -0.00424 0.00000 -0.01473 -0.01502 -0.92911 D34 -2.87557 0.00262 0.00000 0.06967 0.06914 -2.80643 D35 -0.26014 0.00153 0.00000 0.02901 0.02972 -0.23042 D36 1.42291 0.00442 0.00000 0.02560 0.02543 1.44834 D37 -2.94592 -0.00300 0.00000 -0.05344 -0.05238 -2.99830 D38 1.74911 0.00283 0.00000 0.06700 0.06777 1.81687 D39 -2.85103 0.00571 0.00000 0.06359 0.06348 -2.78756 D40 -0.93668 -0.00171 0.00000 -0.01545 -0.01434 -0.95101 D41 -2.47160 0.00265 0.00000 0.05242 0.05293 -2.41867 D42 -0.78855 0.00553 0.00000 0.04901 0.04864 -0.73992 D43 1.12581 -0.00188 0.00000 -0.03003 -0.02918 1.09663 D44 -0.28837 0.00181 0.00000 0.04748 0.04846 -0.23991 D45 2.85905 -0.00420 0.00000 -0.00291 -0.00163 2.85742 D46 0.07423 -0.00172 0.00000 -0.01238 -0.01190 0.06233 D47 3.01917 0.00379 0.00000 0.04093 0.03917 3.05833 D48 -1.85292 -0.01415 0.00000 -0.22914 -0.22710 -2.08003 D49 0.41941 -0.00750 0.00000 -0.08388 -0.08305 0.33636 D50 2.43125 -0.01076 0.00000 -0.10421 -0.10444 2.32681 D51 1.28119 -0.00649 0.00000 -0.16446 -0.16297 1.11822 D52 -2.72966 0.00016 0.00000 -0.01920 -0.01891 -2.74858 D53 -0.71782 -0.00310 0.00000 -0.03952 -0.04031 -0.75813 D54 0.18497 -0.00205 0.00000 -0.03380 -0.03488 0.15009 D55 2.70505 0.00481 0.00000 0.07290 0.07338 2.77843 D56 -1.66142 -0.00294 0.00000 -0.06679 -0.06651 -1.72792 D57 -2.72986 -0.00459 0.00000 -0.08048 -0.08194 -2.81179 D58 -0.20977 0.00226 0.00000 0.02622 0.02632 -0.18345 D59 1.70695 -0.00548 0.00000 -0.11346 -0.11356 1.59338 D60 -0.36011 0.00664 0.00000 0.07159 0.07132 -0.28880 D61 -2.85129 0.00007 0.00000 -0.03604 -0.03736 -2.88866 D62 1.48084 0.00860 0.00000 0.06379 0.06425 1.54509 D63 1.96803 0.00791 0.00000 0.15637 0.15918 2.12721 D64 -0.52316 0.00133 0.00000 0.04873 0.05050 -0.47266 D65 -2.47420 0.00987 0.00000 0.14857 0.15211 -2.32209 D66 -2.27303 0.00256 0.00000 0.05141 0.05107 -2.22195 D67 1.51898 -0.00401 0.00000 -0.05623 -0.05761 1.46137 D68 -0.43207 0.00452 0.00000 0.04361 0.04400 -0.38807 D69 -0.67568 0.00492 0.00000 0.01078 0.01123 -0.66445 D70 -2.74040 0.00475 0.00000 -0.01459 -0.01345 -2.75385 D71 1.43100 0.00514 0.00000 0.02265 0.02293 1.45393 D72 -2.84600 0.00356 0.00000 0.03684 0.03840 -2.80759 D73 1.37246 0.00339 0.00000 0.01146 0.01372 1.38619 D74 -0.73932 0.00378 0.00000 0.04871 0.05010 -0.68922 D75 1.31152 -0.00318 0.00000 -0.00885 -0.00982 1.30170 D76 -0.75320 -0.00334 0.00000 -0.03423 -0.03450 -0.78770 D77 -2.86498 -0.00295 0.00000 0.00302 0.00188 -2.86310 D78 1.23888 -0.00026 0.00000 0.00402 0.00273 1.24161 D79 -3.02203 0.00159 0.00000 0.03120 0.02932 -2.99271 D80 -0.92571 0.00015 0.00000 0.01168 0.01024 -0.91547 D81 -0.64096 -0.00202 0.00000 -0.03306 -0.03297 -0.67393 D82 1.38131 -0.00018 0.00000 -0.00588 -0.00638 1.37493 D83 -2.80555 -0.00161 0.00000 -0.02540 -0.02546 -2.83102 D84 -2.87834 -0.00142 0.00000 -0.02818 -0.02688 -2.90522 D85 -0.85607 0.00043 0.00000 -0.00100 -0.00029 -0.85636 D86 1.24025 -0.00101 0.00000 -0.02052 -0.01937 1.22088 Item Value Threshold Converged? Maximum Force 0.033626 0.000450 NO RMS Force 0.006226 0.000300 NO Maximum Displacement 0.288420 0.001800 NO RMS Displacement 0.070113 0.001200 NO Predicted change in Energy=-3.095398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454802 0.375355 0.932078 2 1 0 -3.005125 1.086489 1.563824 3 6 0 -2.400469 -0.993335 1.259592 4 1 0 -2.574817 -1.320007 2.294111 5 6 0 -2.437594 -1.446353 -1.151699 6 1 0 -2.120966 -2.177662 -1.931506 7 1 0 -3.567878 -1.402891 -1.164833 8 6 0 -1.919070 -0.048228 -1.468984 9 1 0 -2.665549 0.437182 -2.157329 10 1 0 -0.936780 -0.081266 -2.002565 11 8 0 0.710021 -1.072338 2.306672 12 6 0 0.277416 0.141948 1.720054 13 6 0 0.537815 -2.093731 1.341001 14 6 0 0.144475 -0.090858 0.248472 15 1 0 0.755251 0.498422 -0.443389 16 6 0 0.057554 -1.481745 0.073955 17 1 0 0.176758 -2.002468 -0.876676 18 8 0 0.060318 1.072105 2.481371 19 8 0 0.944051 -3.207718 1.637928 20 6 0 -1.830530 0.798331 -0.242986 21 1 0 -1.600884 1.866037 -0.369175 22 6 0 -2.148440 -1.901750 0.242241 23 1 0 -2.196619 -2.982132 0.435145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098939 0.000000 3 C 1.408378 2.187197 0.000000 4 H 2.178024 2.551413 1.098791 0.000000 5 C 2.767860 3.756521 2.453758 3.450855 0.000000 6 H 3.850904 4.863512 3.415239 4.335595 1.114972 7 H 2.966165 3.736211 2.721840 3.599629 1.131196 8 C 2.496304 3.415409 2.927473 4.025954 1.524562 9 H 3.097204 3.792609 3.713757 4.786571 2.147315 10 H 3.335420 4.284954 3.689976 4.762254 2.199972 11 O 3.741848 4.360581 3.282951 3.294185 4.691236 12 C 2.853139 3.419304 2.944820 3.256085 4.259219 13 C 3.901200 4.766117 3.138632 3.345974 3.935188 14 C 2.727804 3.610578 2.883326 3.618010 3.234954 15 H 3.494495 4.302923 3.883819 4.678668 3.805011 16 C 3.239927 4.265622 2.772392 3.447409 2.780151 17 H 3.981299 5.061825 3.496297 4.253329 2.686957 18 O 3.035061 3.199850 3.437188 3.563874 5.077538 19 O 4.988872 5.834526 4.028952 4.046785 4.724399 20 C 1.396209 2.174228 2.406790 3.387946 2.496576 21 H 2.155126 2.513179 3.386476 4.265268 3.504904 22 C 2.398946 3.377878 1.386989 2.174946 1.494679 23 H 3.403869 4.298986 2.162541 2.522191 2.221433 6 7 8 9 10 6 H 0.000000 7 H 1.811522 0.000000 8 C 2.188419 2.155502 0.000000 9 H 2.680481 2.277085 1.125466 0.000000 10 H 2.408780 3.061236 1.118344 1.811459 0.000000 11 O 5.215206 5.519151 4.713438 5.796588 4.718442 12 C 4.946384 5.049296 3.876942 4.876711 3.921988 13 C 4.217281 4.859339 4.256334 5.376372 4.171796 14 C 3.773497 4.183351 2.685087 3.736702 2.497273 15 H 4.201016 4.777543 2.915932 3.826645 2.372770 16 C 3.041730 3.832045 2.888368 4.009513 2.694805 17 H 2.534343 3.803265 2.926153 3.958620 2.489700 18 O 5.898514 5.708258 4.558336 5.417658 4.736048 19 O 4.816243 5.609846 5.275674 6.381104 5.154165 20 C 3.433946 2.951874 1.492505 2.119527 2.160694 21 H 4.366103 3.897182 2.230523 2.524407 2.626972 22 C 2.191360 2.059981 2.533070 3.390567 3.133917 23 H 2.500786 2.633303 3.508637 4.316542 3.993075 11 12 13 14 15 11 O 0.000000 12 C 1.416248 0.000000 13 C 1.416129 2.282488 0.000000 14 C 2.349326 1.495802 2.315133 0.000000 15 H 3.167360 2.244077 3.154455 1.094974 0.000000 16 C 2.361854 2.322576 1.486804 1.404485 2.162287 17 H 3.359050 3.369222 2.248729 2.218390 2.603236 18 O 2.247502 1.221445 3.398671 2.519008 3.060436 19 O 2.249853 3.416345 1.222358 3.504958 4.254762 20 C 4.056422 2.954286 4.059815 2.220999 2.610818 21 H 4.597226 3.296266 4.814405 2.693920 2.725298 22 C 3.622236 3.499344 2.908624 2.921785 3.829142 23 H 3.949491 4.187089 3.014458 3.724921 4.647538 16 17 18 19 20 16 C 0.000000 17 H 1.090441 0.000000 18 O 3.509673 4.554452 0.000000 19 O 2.492162 2.892162 4.450760 0.000000 20 C 2.977257 3.503604 3.327519 5.223463 0.000000 21 H 3.762236 4.287528 3.393455 6.020643 1.099389 22 C 2.251917 2.582376 4.328525 3.635519 2.761693 23 H 2.731834 2.883320 5.071256 3.370665 3.858210 21 22 23 21 H 0.000000 22 C 3.856146 0.000000 23 H 4.950411 1.098526 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 -1.350829 1.123932 0.976141 2 1 0 -1.549180 2.009266 1.596228 3 6 0 -0.745219 -0.023529 1.523954 4 1 0 -0.141764 0.055065 2.438835 5 6 0 -2.157405 -1.341580 0.010878 6 1 0 -2.218002 -2.304813 -0.547400 7 1 0 -3.008452 -1.325950 0.755913 8 6 0 -2.343039 -0.152952 -0.925601 9 1 0 -3.449725 0.028401 -1.020637 10 1 0 -1.944709 -0.364873 -1.948887 11 8 0 2.216857 0.347192 0.157776 12 6 0 1.212105 1.248339 -0.271373 13 6 0 1.757308 -0.962971 -0.120984 14 6 0 0.257619 0.482539 -1.131565 15 1 0 0.119649 0.782781 -2.175494 16 6 0 0.451959 -0.874747 -0.827290 17 1 0 0.083976 -1.709547 -1.424583 18 8 0 1.281885 2.390984 0.154561 19 8 0 2.535441 -1.879256 0.100579 20 6 0 -1.736454 1.090323 -0.365338 21 1 0 -1.928120 2.038318 -0.888048 22 6 0 -0.954789 -1.240625 0.892688 23 1 0 -0.584674 -2.172386 1.341683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2789204 0.8305979 0.6449483 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 467.2782498064 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999407 -0.023337 -0.006457 0.024479 Ang= -3.95 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) = -0.225978837998E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 0.002631084 -0.001398636 -0.008657149 2 1 0.011765091 0.002054112 0.008209745 3 6 -0.016444985 -0.002466051 -0.006565017 4 1 0.000980517 0.000075096 0.000814574 5 6 -0.004725202 0.001210285 0.003687025 6 1 0.003632085 -0.001033084 0.001090903 7 1 -0.000619751 -0.000863262 -0.006311532 8 6 -0.002485887 -0.001615170 0.003783535 9 1 0.001448483 0.001221242 -0.001845872 10 1 0.000129100 -0.001028045 -0.001699195 11 8 -0.009070358 -0.002825084 -0.000719857 12 6 0.003528587 0.000740169 0.003506413 13 6 0.004402183 -0.000459320 0.001306877 14 6 0.007762972 0.000708215 -0.000023478 15 1 -0.013538473 0.011728675 -0.003259580 16 6 0.003522873 0.000229844 0.004912898 17 1 -0.004382657 -0.002531800 0.000030800 18 8 0.006796254 -0.004815280 -0.003755200 19 8 -0.006026835 0.004361494 0.002662104 20 6 -0.003039560 -0.008221864 0.006592931 21 1 0.001121383 -0.000216310 -0.002439369 22 6 0.005253206 0.006049392 -0.000917870 23 1 0.007359890 -0.000904617 -0.000403684 ------------------------------------------------------------------- Cartesian Forces: Max 0.016444985 RMS 0.005004996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008795315 RMS 0.002682652 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 --- -0.08005 0.00100 0.00407 0.00678 0.00882 Eigenvalues --- 0.01053 0.01159 0.01245 0.01668 0.01781 Eigenvalues --- 0.02020 0.02229 0.02599 0.02739 0.02944 Eigenvalues --- 0.03022 0.03566 0.03875 0.04021 0.04158 Eigenvalues --- 0.04336 0.04575 0.04723 0.04932 0.05455 Eigenvalues --- 0.06189 0.06711 0.07350 0.08091 0.08312 Eigenvalues --- 0.08880 0.09623 0.10227 0.10399 0.10593 Eigenvalues --- 0.12516 0.13828 0.15960 0.17371 0.20650 Eigenvalues --- 0.24467 0.28602 0.33860 0.34709 0.35897 Eigenvalues --- 0.37161 0.40040 0.40118 0.40236 0.40599 Eigenvalues --- 0.40722 0.41247 0.41301 0.42649 0.43695 Eigenvalues --- 0.45940 0.49788 0.53653 0.58427 0.64432 Eigenvalues --- 0.78168 0.94295 1.00143 Eigenvectors required to have negative eigenvalues: R21 R23 R3 R5 D63 1 0.58768 0.58536 -0.14716 -0.13995 0.13419 D8 D35 D11 D32 D14 1 -0.12169 0.11824 0.11702 -0.11413 0.10678 RFO step: Lambda0=2.960322442D-05 Lambda=-2.13231159D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07108824 RMS(Int)= 0.00317870 Iteration 2 RMS(Cart)= 0.00358673 RMS(Int)= 0.00087411 Iteration 3 RMS(Cart)= 0.00000839 RMS(Int)= 0.00087406 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07669 0.00016 0.00000 0.00250 0.00250 2.07919 R2 2.66145 -0.00162 0.00000 -0.00370 -0.00415 2.65730 R3 2.63845 -0.00529 0.00000 -0.01874 -0.01883 2.61963 R4 2.07641 0.00059 0.00000 0.00215 0.00215 2.07857 R5 2.62103 -0.00303 0.00000 -0.00480 -0.00512 2.61591 R6 2.10699 0.00095 0.00000 0.00691 0.00691 2.11390 R7 2.13765 0.00066 0.00000 0.00083 0.00083 2.13848 R8 2.88100 -0.00108 0.00000 -0.00307 -0.00225 2.87876 R9 2.82453 0.00057 0.00000 -0.00087 -0.00016 2.82437 R10 2.12682 0.00069 0.00000 0.00292 0.00292 2.12975 R11 2.11336 0.00095 0.00000 0.00844 0.00844 2.12181 R12 2.82043 0.00092 0.00000 0.00279 0.00286 2.82329 R13 2.67632 -0.00368 0.00000 -0.01015 -0.00984 2.66648 R14 2.67610 -0.00510 0.00000 -0.01850 -0.01791 2.65818 R15 2.82666 0.00109 0.00000 0.00125 0.00076 2.82742 R16 2.30820 -0.00722 0.00000 -0.00590 -0.00590 2.30230 R17 2.80965 0.00113 0.00000 0.00773 0.00781 2.81747 R18 2.30992 -0.00533 0.00000 -0.00403 -0.00403 2.30589 R19 2.06920 0.00082 0.00000 -0.00185 -0.00185 2.06735 R20 2.65409 0.00224 0.00000 0.00532 0.00453 2.65862 R21 4.19708 -0.00534 0.00000 -0.06177 -0.06204 4.13504 R22 2.06063 0.00070 0.00000 0.00089 0.00089 2.06152 R23 4.25551 -0.00496 0.00000 -0.05569 -0.05577 4.19974 R24 2.07754 0.00030 0.00000 0.00338 0.00338 2.08093 R25 2.07591 0.00050 0.00000 0.00291 0.00291 2.07882 A1 2.11123 -0.00101 0.00000 -0.00760 -0.00823 2.10301 A2 2.10794 0.00083 0.00000 0.00360 0.00293 2.11087 A3 2.06334 0.00027 0.00000 0.00673 0.00524 2.06858 A4 2.09641 -0.00056 0.00000 0.00125 -0.00042 2.09599 A5 2.06342 0.00080 0.00000 0.00234 -0.00014 2.06328 A6 2.12316 -0.00014 0.00000 -0.00150 -0.00306 2.12010 A7 1.87636 -0.00094 0.00000 -0.00792 -0.00769 1.86866 A8 1.93838 0.00069 0.00000 -0.00621 -0.00671 1.93167 A9 1.97957 -0.00050 0.00000 -0.01663 -0.01704 1.96252 A10 1.87778 -0.00035 0.00000 0.01140 0.01135 1.88913 A11 1.78834 0.00354 0.00000 0.04455 0.04463 1.83297 A12 1.99073 -0.00217 0.00000 -0.01870 -0.01896 1.97177 A13 1.87259 0.00026 0.00000 0.02166 0.02149 1.89408 A14 1.95082 -0.00060 0.00000 -0.02005 -0.01974 1.93108 A15 1.94915 0.00064 0.00000 0.01257 0.01154 1.96069 A16 1.87916 -0.00086 0.00000 -0.01720 -0.01711 1.86205 A17 1.87246 0.00185 0.00000 0.01547 0.01525 1.88771 A18 1.93539 -0.00119 0.00000 -0.01088 -0.01064 1.92475 A19 1.87424 0.00048 0.00000 0.01061 0.01023 1.88447 A20 1.87675 0.00282 0.00000 0.01564 0.01410 1.89085 A21 2.03649 -0.00367 0.00000 -0.00744 -0.00670 2.02980 A22 2.36875 0.00071 0.00000 -0.00904 -0.00837 2.36037 A23 1.90024 0.00091 0.00000 -0.00220 -0.00322 1.89703 A24 2.03897 -0.00367 0.00000 -0.01560 -0.01592 2.02305 A25 2.33157 0.00310 0.00000 0.02632 0.02615 2.35771 A26 2.08092 -0.00004 0.00000 -0.00266 -0.00444 2.07648 A27 1.85655 -0.00294 0.00000 -0.00250 -0.00356 1.85299 A28 1.80741 0.00363 0.00000 0.03563 0.03628 1.84370 A29 2.08170 0.00519 0.00000 0.08030 0.07770 2.15940 A30 1.71201 -0.00470 0.00000 -0.10264 -0.10021 1.61180 A31 1.89015 -0.00152 0.00000 -0.02827 -0.02841 1.86174 A32 1.85641 0.00019 0.00000 0.01146 0.01090 1.86731 A33 2.10722 0.00072 0.00000 0.01346 0.01041 2.11762 A34 1.74769 -0.00033 0.00000 -0.02839 -0.02792 1.71977 A35 2.18275 0.00136 0.00000 0.02157 0.02129 2.20405 A36 1.80909 0.00108 0.00000 0.03682 0.03630 1.84539 A37 1.65406 -0.00448 0.00000 -0.08654 -0.08657 1.56750 A38 2.08630 0.00103 0.00000 0.01913 0.01891 2.10520 A39 1.66100 0.00010 0.00000 -0.01751 -0.01794 1.64306 A40 2.07626 0.00057 0.00000 0.01514 0.01402 2.09028 A41 1.57823 0.00077 0.00000 0.03256 0.03201 1.61024 A42 2.05892 -0.00081 0.00000 -0.02112 -0.02040 2.03852 A43 1.80130 -0.00292 0.00000 -0.04884 -0.04829 1.75301 A44 2.03684 0.00086 0.00000 0.01421 0.01358 2.05043 A45 1.68169 0.00022 0.00000 -0.00150 -0.00131 1.68037 A46 2.10292 0.00035 0.00000 0.00555 0.00468 2.10760 A47 1.63383 0.00073 0.00000 0.01882 0.01836 1.65219 A48 2.04309 -0.00024 0.00000 0.00138 0.00162 2.04471 A49 1.81266 -0.00288 0.00000 -0.05924 -0.05909 1.75357 D1 -0.38848 0.00206 0.00000 0.09183 0.09136 -0.29712 D2 2.73241 0.00736 0.00000 0.20473 0.20443 2.93684 D3 2.79217 -0.00065 0.00000 0.01227 0.01174 2.80391 D4 -0.37013 0.00465 0.00000 0.12517 0.12482 -0.24531 D5 -2.41215 -0.00582 0.00000 -0.15351 -0.15445 -2.56659 D6 2.24038 -0.00689 0.00000 -0.18350 -0.18349 2.05689 D7 0.35203 -0.00368 0.00000 -0.11953 -0.11934 0.23269 D8 0.69047 -0.00316 0.00000 -0.07437 -0.07472 0.61575 D9 -0.94019 -0.00423 0.00000 -0.10436 -0.10377 -1.04396 D10 -2.82854 -0.00101 0.00000 -0.04039 -0.03961 -2.86815 D11 -0.37321 -0.00392 0.00000 -0.09654 -0.09671 -0.46992 D12 1.32488 -0.00282 0.00000 -0.07348 -0.07403 1.25085 D13 -3.03503 -0.00604 0.00000 -0.14418 -0.14453 3.10363 D14 2.74735 0.00146 0.00000 0.01822 0.01803 2.76538 D15 -1.83774 0.00256 0.00000 0.04128 0.04072 -1.79703 D16 0.08553 -0.00066 0.00000 -0.02942 -0.02979 0.05574 D17 1.49966 0.00069 0.00000 0.04793 0.04775 1.54741 D18 -0.55662 0.00191 0.00000 0.06677 0.06665 -0.48997 D19 -2.73631 0.00344 0.00000 0.08682 0.08688 -2.64943 D20 -0.54941 0.00165 0.00000 0.05414 0.05405 -0.49537 D21 -2.60569 0.00287 0.00000 0.07298 0.07294 -2.53275 D22 1.49780 0.00441 0.00000 0.09303 0.09318 1.59097 D23 -2.52030 -0.00129 0.00000 0.00279 0.00287 -2.51744 D24 1.70660 -0.00007 0.00000 0.02163 0.02176 1.72837 D25 -0.47309 0.00147 0.00000 0.04169 0.04200 -0.43110 D26 3.04066 -0.00142 0.00000 -0.03352 -0.03323 3.00743 D27 1.31336 -0.00217 0.00000 -0.04364 -0.04360 1.26976 D28 -0.56395 0.00078 0.00000 0.01347 0.01355 -0.55040 D29 -1.22557 -0.00068 0.00000 -0.02429 -0.02421 -1.24978 D30 -2.95287 -0.00144 0.00000 -0.03441 -0.03458 -2.98745 D31 1.45301 0.00151 0.00000 0.02270 0.02257 1.47558 D32 0.79819 0.00004 0.00000 0.00752 0.00731 0.80550 D33 -0.92911 -0.00072 0.00000 -0.00260 -0.00306 -0.93218 D34 -2.80643 0.00223 0.00000 0.05450 0.05409 -2.75234 D35 -0.23042 0.00035 0.00000 -0.00750 -0.00759 -0.23801 D36 1.44834 0.00098 0.00000 -0.00776 -0.00802 1.44032 D37 -2.99830 -0.00206 0.00000 -0.04879 -0.04876 -3.04706 D38 1.81687 0.00215 0.00000 0.03512 0.03517 1.85204 D39 -2.78756 0.00277 0.00000 0.03486 0.03474 -2.75281 D40 -0.95101 -0.00027 0.00000 -0.00617 -0.00600 -0.95701 D41 -2.41867 0.00156 0.00000 0.01762 0.01768 -2.40099 D42 -0.73992 0.00219 0.00000 0.01735 0.01725 -0.72266 D43 1.09663 -0.00085 0.00000 -0.02368 -0.02349 1.07314 D44 -0.23991 0.00251 0.00000 0.06405 0.06454 -0.17536 D45 2.85742 0.00008 0.00000 0.04813 0.04896 2.90638 D46 0.06233 -0.00086 0.00000 -0.01839 -0.01824 0.04409 D47 3.05833 0.00150 0.00000 0.03386 0.03285 3.09118 D48 -2.08003 -0.00880 0.00000 -0.21210 -0.20973 -2.28976 D49 0.33636 -0.00414 0.00000 -0.09176 -0.09163 0.24473 D50 2.32681 -0.00543 0.00000 -0.10897 -0.10924 2.21756 D51 1.11822 -0.00554 0.00000 -0.19202 -0.19016 0.92806 D52 -2.74858 -0.00088 0.00000 -0.07168 -0.07206 -2.82064 D53 -0.75813 -0.00217 0.00000 -0.08889 -0.08968 -0.84780 D54 0.15009 -0.00154 0.00000 -0.03824 -0.03864 0.11144 D55 2.77843 0.00273 0.00000 0.04746 0.04802 2.82645 D56 -1.72792 -0.00265 0.00000 -0.07084 -0.07044 -1.79837 D57 -2.81179 -0.00360 0.00000 -0.09699 -0.09786 -2.90965 D58 -0.18345 0.00067 0.00000 -0.01130 -0.01119 -0.19464 D59 1.59338 -0.00471 0.00000 -0.12960 -0.12966 1.46373 D60 -0.28880 0.00397 0.00000 0.07822 0.07804 -0.21076 D61 -2.88866 -0.00028 0.00000 -0.00898 -0.00984 -2.89849 D62 1.54509 0.00408 0.00000 0.06458 0.06484 1.60993 D63 2.12721 0.00604 0.00000 0.15741 0.16003 2.28724 D64 -0.47266 0.00179 0.00000 0.07020 0.07216 -0.40050 D65 -2.32209 0.00614 0.00000 0.14376 0.14684 -2.17525 D66 -2.22195 0.00186 0.00000 0.05115 0.05086 -2.17109 D67 1.46137 -0.00239 0.00000 -0.03606 -0.03701 1.42436 D68 -0.38807 0.00196 0.00000 0.03750 0.03767 -0.35039 D69 -0.66445 0.00138 0.00000 -0.01076 -0.01050 -0.67494 D70 -2.75385 0.00025 0.00000 -0.03247 -0.03164 -2.78549 D71 1.45393 0.00128 0.00000 -0.01270 -0.01188 1.44205 D72 -2.80759 0.00201 0.00000 0.01939 0.02093 -2.78666 D73 1.38619 0.00089 0.00000 -0.00232 -0.00021 1.38598 D74 -0.68922 0.00192 0.00000 0.01745 0.01955 -0.66967 D75 1.30170 -0.00087 0.00000 -0.00851 -0.00993 1.29178 D76 -0.78770 -0.00199 0.00000 -0.03022 -0.03107 -0.81877 D77 -2.86310 -0.00096 0.00000 -0.01045 -0.01131 -2.87441 D78 1.24161 -0.00045 0.00000 -0.02078 -0.02190 1.21971 D79 -2.99271 0.00057 0.00000 -0.00358 -0.00528 -2.99800 D80 -0.91547 -0.00005 0.00000 -0.00855 -0.01025 -0.92572 D81 -0.67393 -0.00085 0.00000 -0.03405 -0.03391 -0.70784 D82 1.37493 0.00017 0.00000 -0.01685 -0.01729 1.35763 D83 -2.83102 -0.00045 0.00000 -0.02182 -0.02226 -2.85328 D84 -2.90522 -0.00095 0.00000 -0.03575 -0.03438 -2.93960 D85 -0.85636 0.00006 0.00000 -0.01855 -0.01776 -0.87412 D86 1.22088 -0.00056 0.00000 -0.02352 -0.02273 1.19815 Item Value Threshold Converged? Maximum Force 0.008795 0.000450 NO RMS Force 0.002683 0.000300 NO Maximum Displacement 0.361836 0.001800 NO RMS Displacement 0.071533 0.001200 NO Predicted change in Energy=-1.626796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409973 0.343028 0.957612 2 1 0 -2.813649 1.064692 1.683438 3 6 0 -2.424824 -1.034893 1.237718 4 1 0 -2.572498 -1.386359 2.269469 5 6 0 -2.435228 -1.465082 -1.185973 6 1 0 -2.048819 -2.178475 -1.956094 7 1 0 -3.564200 -1.472394 -1.263253 8 6 0 -1.947012 -0.050336 -1.470235 9 1 0 -2.685989 0.452232 -2.156894 10 1 0 -0.964917 -0.072284 -2.014030 11 8 0 0.665728 -1.045462 2.320500 12 6 0 0.334486 0.181853 1.708113 13 6 0 0.458700 -2.070022 1.379183 14 6 0 0.135081 -0.060698 0.245226 15 1 0 0.635024 0.595106 -0.473663 16 6 0 0.031586 -1.455136 0.089847 17 1 0 0.093501 -2.006389 -0.849499 18 8 0 0.212650 1.140048 2.450630 19 8 0 0.755295 -3.196338 1.743047 20 6 0 -1.832691 0.771337 -0.227705 21 1 0 -1.574188 1.833885 -0.357183 22 6 0 -2.139459 -1.915178 0.208208 23 1 0 -2.104466 -2.999746 0.388841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100262 0.000000 3 C 1.406182 2.181309 0.000000 4 H 2.176732 2.531647 1.099930 0.000000 5 C 2.804436 3.844019 2.461595 3.459063 0.000000 6 H 3.870154 4.934499 3.413149 4.330943 1.118627 7 H 3.091964 3.960191 2.782883 3.670286 1.131637 8 C 2.502701 3.455430 2.920730 4.020147 1.523374 9 H 3.128620 3.890958 3.715257 4.794370 2.163715 10 H 3.330365 4.287400 3.692128 4.760197 2.188008 11 O 3.639409 4.118818 3.274758 3.256520 4.699719 12 C 2.849786 3.269674 3.052137 3.350369 4.331218 13 C 3.772243 4.541725 3.066955 3.232362 3.914179 14 C 2.673535 3.468424 2.913282 3.631243 3.259926 15 H 3.374032 4.094745 3.866315 4.662529 3.765396 16 C 3.153985 4.121217 2.743750 3.396577 2.777227 17 H 3.879793 4.929384 3.412073 4.149693 2.607814 18 O 3.121296 3.122939 3.627368 3.764652 5.198350 19 O 4.812790 5.558533 3.878191 3.824573 4.664316 20 C 1.386247 2.168134 2.400116 3.382137 2.506571 21 H 2.156357 2.508397 3.390749 4.273862 3.508770 22 C 2.394636 3.392707 1.384278 2.171629 1.494592 23 H 3.404552 4.324185 2.164224 2.521672 2.223654 6 7 8 9 10 6 H 0.000000 7 H 1.809684 0.000000 8 C 2.185268 2.163420 0.000000 9 H 2.714207 2.296526 1.127014 0.000000 10 H 2.369438 3.046349 1.122812 1.804887 0.000000 11 O 5.190543 5.560381 4.710240 5.790004 4.732254 12 C 4.967665 5.173519 3.919317 4.912703 3.950618 13 C 4.174144 4.850087 4.240963 5.362338 4.187068 14 C 3.755024 4.237107 2.697782 3.740550 2.512841 15 H 4.134412 4.746734 2.841947 3.725964 2.319041 16 C 3.006190 3.841986 2.884818 4.008879 2.707693 17 H 2.417374 3.719558 2.893985 3.934419 2.493419 18 O 5.962050 5.906130 4.631882 5.486754 4.773846 19 O 4.752130 5.537857 5.246425 6.353270 5.180200 20 C 3.425701 3.017418 1.494020 2.133475 2.157704 21 H 4.345206 3.963911 2.219948 2.526663 2.598044 22 C 2.182141 2.095505 2.516316 3.390727 3.116753 23 H 2.485217 2.681985 3.489983 4.328405 3.955047 11 12 13 14 15 11 O 0.000000 12 C 1.411043 0.000000 13 C 1.406649 2.279160 0.000000 14 C 2.357563 1.496205 2.329801 0.000000 15 H 3.240332 2.240813 3.250698 1.093994 0.000000 16 C 2.354948 2.321695 1.490938 1.406880 2.210243 17 H 3.361505 3.374590 2.259302 2.232905 2.683706 18 O 2.235770 1.218323 3.393094 2.512292 3.004471 19 O 2.228844 3.404479 1.220227 3.529925 4.393554 20 C 4.004523 2.965053 3.988218 2.188167 2.486195 21 H 4.525245 3.261547 4.731606 2.621820 2.535499 22 C 3.617631 3.573187 2.854048 2.934962 3.803187 23 H 3.901859 4.220372 2.900859 3.697864 4.601270 16 17 18 19 20 16 C 0.000000 17 H 1.090910 0.000000 18 O 3.512984 4.561262 0.000000 19 O 2.507709 2.928352 4.427119 0.000000 20 C 2.921225 3.436947 3.390110 5.130690 0.000000 21 H 3.687276 4.215597 3.399708 5.927951 1.101179 22 C 2.222405 2.472483 4.460413 3.518054 2.738885 23 H 2.652911 2.711329 5.172803 3.170293 3.830804 21 22 23 21 H 0.000000 22 C 3.833363 0.000000 23 H 4.919526 1.100064 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 -1.183501 1.101875 1.083675 2 1 0 -1.136686 1.983006 1.740937 3 6 0 -0.732793 -0.150808 1.536441 4 1 0 -0.083888 -0.216267 2.422152 5 6 0 -2.263574 -1.214121 -0.071516 6 1 0 -2.353895 -2.099496 -0.749217 7 1 0 -3.126897 -1.265093 0.658333 8 6 0 -2.383324 0.082669 -0.861872 9 1 0 -3.472169 0.367791 -0.919168 10 1 0 -2.032362 -0.063800 -1.918319 11 8 0 2.215135 0.192451 0.152269 12 6 0 1.324529 1.203994 -0.265634 13 6 0 1.645745 -1.050710 -0.177894 14 6 0 0.258010 0.574698 -1.105369 15 1 0 0.009830 1.024316 -2.071327 16 6 0 0.358997 -0.812277 -0.892266 17 1 0 -0.109907 -1.593437 -1.492267 18 8 0 1.538226 2.323245 0.165553 19 8 0 2.326185 -2.032191 0.072403 20 6 0 -1.640180 1.209099 -0.220789 21 1 0 -1.752275 2.203316 -0.680751 22 6 0 -1.034789 -1.268455 0.777568 23 1 0 -0.672851 -2.264149 1.073770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2730819 0.8414867 0.6469716 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 468.0316977296 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998836 -0.030520 -0.008103 0.036474 Ang= -5.53 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) = -0.388687647608E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 -0.003964312 -0.000696465 0.000790202 2 1 0.008184174 0.000292262 0.004267710 3 6 -0.008214603 -0.001071935 -0.001790479 4 1 -0.000696007 0.000198363 0.000085943 5 6 -0.003239183 0.001061167 0.002101685 6 1 0.002128496 0.000013626 0.001492805 7 1 0.001778882 -0.000829305 -0.002835935 8 6 -0.000562300 -0.000163510 0.000741487 9 1 0.000948448 -0.000067071 0.000874799 10 1 -0.000925249 -0.000200031 -0.000625431 11 8 -0.004353147 0.002250432 0.004273454 12 6 -0.000820241 -0.002311054 -0.001550807 13 6 0.001454044 0.001925630 -0.004846324 14 6 0.009474679 -0.005720844 0.000790260 15 1 -0.009164369 0.004892727 -0.002117765 16 6 0.004986501 0.001888888 0.004202491 17 1 -0.000229480 -0.000881582 0.000423242 18 8 0.005028411 0.002501468 0.000842985 19 8 -0.003694234 -0.001527549 -0.000069712 20 6 -0.000688114 -0.001999052 -0.002796940 21 1 -0.000401591 -0.000036091 -0.001295431 22 6 -0.000733047 0.000464475 -0.002457303 23 1 0.003702241 0.000015452 -0.000500936 ------------------------------------------------------------------- Cartesian Forces: Max 0.009474679 RMS 0.003089883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004722513 RMS 0.001429231 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 --- -0.08021 0.00104 0.00409 0.00674 0.00841 Eigenvalues --- 0.01009 0.01170 0.01247 0.01635 0.01781 Eigenvalues --- 0.02006 0.02255 0.02588 0.02726 0.02921 Eigenvalues --- 0.03004 0.03542 0.03857 0.04026 0.04115 Eigenvalues --- 0.04316 0.04530 0.04706 0.04899 0.05403 Eigenvalues --- 0.06138 0.06687 0.07341 0.08051 0.08256 Eigenvalues --- 0.08610 0.09554 0.10001 0.10343 0.10475 Eigenvalues --- 0.12410 0.13702 0.15881 0.17200 0.20597 Eigenvalues --- 0.24233 0.28504 0.33809 0.34673 0.35844 Eigenvalues --- 0.37114 0.40038 0.40118 0.40229 0.40592 Eigenvalues --- 0.40719 0.41245 0.41298 0.42616 0.43690 Eigenvalues --- 0.45900 0.49754 0.53582 0.58259 0.64308 Eigenvalues --- 0.78004 0.94295 1.00139 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.58371 0.58261 -0.14902 0.14578 -0.13741 D8 D35 D11 D32 D48 1 -0.12397 0.11832 0.11275 -0.11190 -0.11067 RFO step: Lambda0=1.421247974D-04 Lambda=-1.05160694D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06939031 RMS(Int)= 0.00268371 Iteration 2 RMS(Cart)= 0.00311961 RMS(Int)= 0.00051013 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00051010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07919 0.00000 0.00000 -0.00033 -0.00033 2.07886 R2 2.65730 -0.00009 0.00000 -0.01635 -0.01653 2.64076 R3 2.61963 0.00302 0.00000 0.02965 0.02995 2.64958 R4 2.07857 0.00011 0.00000 0.00065 0.00065 2.07922 R5 2.61591 0.00074 0.00000 0.01866 0.01825 2.63416 R6 2.11390 -0.00030 0.00000 0.00274 0.00274 2.11664 R7 2.13848 -0.00158 0.00000 -0.00701 -0.00701 2.13147 R8 2.87876 -0.00112 0.00000 -0.00552 -0.00506 2.87370 R9 2.82437 -0.00104 0.00000 -0.00400 -0.00356 2.82081 R10 2.12975 -0.00118 0.00000 -0.00418 -0.00418 2.12556 R11 2.12181 -0.00050 0.00000 0.00223 0.00223 2.12404 R12 2.82329 -0.00101 0.00000 -0.00297 -0.00283 2.82046 R13 2.66648 -0.00081 0.00000 -0.01149 -0.01116 2.65532 R14 2.65818 0.00302 0.00000 0.02029 0.02101 2.67919 R15 2.82742 0.00095 0.00000 -0.00395 -0.00449 2.82293 R16 2.30230 0.00198 0.00000 0.00638 0.00638 2.30868 R17 2.81747 -0.00344 0.00000 -0.00723 -0.00710 2.81036 R18 2.30589 0.00049 0.00000 0.00171 0.00171 2.30761 R19 2.06735 0.00014 0.00000 -0.00021 -0.00021 2.06714 R20 2.65862 -0.00241 0.00000 -0.00031 -0.00128 2.65734 R21 4.13504 0.00063 0.00000 -0.08245 -0.08248 4.05256 R22 2.06152 0.00007 0.00000 0.00208 0.00208 2.06360 R23 4.19974 0.00116 0.00000 -0.06185 -0.06212 4.13762 R24 2.08093 0.00002 0.00000 0.00092 0.00092 2.08185 R25 2.07882 0.00002 0.00000 0.00132 0.00132 2.08014 A1 2.10301 0.00008 0.00000 0.00791 0.00708 2.11008 A2 2.11087 0.00076 0.00000 -0.00758 -0.00848 2.10239 A3 2.06858 -0.00089 0.00000 -0.00326 -0.00455 2.06403 A4 2.09599 -0.00027 0.00000 0.00903 0.00873 2.10472 A5 2.06328 -0.00009 0.00000 -0.00359 -0.00511 2.05816 A6 2.12010 0.00015 0.00000 -0.01063 -0.01061 2.10949 A7 1.86866 -0.00018 0.00000 -0.00292 -0.00282 1.86585 A8 1.93167 -0.00015 0.00000 -0.00656 -0.00645 1.92523 A9 1.96252 -0.00061 0.00000 -0.01703 -0.01712 1.94540 A10 1.88913 0.00009 0.00000 0.00869 0.00850 1.89763 A11 1.83297 0.00106 0.00000 0.02779 0.02803 1.86100 A12 1.97177 -0.00011 0.00000 -0.00678 -0.00745 1.96433 A13 1.89408 0.00011 0.00000 0.01210 0.01230 1.90639 A14 1.93108 -0.00043 0.00000 -0.01406 -0.01391 1.91716 A15 1.96069 0.00062 0.00000 0.00889 0.00782 1.96851 A16 1.86205 -0.00015 0.00000 -0.00500 -0.00503 1.85703 A17 1.88771 0.00061 0.00000 0.01195 0.01192 1.89964 A18 1.92475 -0.00075 0.00000 -0.01344 -0.01306 1.91169 A19 1.88447 -0.00182 0.00000 0.00105 0.00045 1.88492 A20 1.89085 0.00056 0.00000 0.01359 0.01190 1.90274 A21 2.02980 -0.00104 0.00000 0.00332 0.00401 2.03381 A22 2.36037 0.00045 0.00000 -0.01516 -0.01450 2.34587 A23 1.89703 0.00086 0.00000 -0.00456 -0.00568 1.89134 A24 2.02305 0.00102 0.00000 0.00884 0.00862 2.03167 A25 2.35771 -0.00177 0.00000 0.00161 0.00135 2.35906 A26 2.07648 -0.00016 0.00000 -0.00223 -0.00291 2.07358 A27 1.85299 0.00018 0.00000 0.00416 0.00303 1.85602 A28 1.84370 0.00062 0.00000 0.01241 0.01309 1.85678 A29 2.15940 0.00132 0.00000 0.04080 0.03997 2.19937 A30 1.61180 -0.00204 0.00000 -0.06302 -0.06209 1.54971 A31 1.86174 -0.00047 0.00000 -0.01006 -0.01032 1.85142 A32 1.86731 0.00087 0.00000 0.01079 0.01037 1.87768 A33 2.11762 -0.00001 0.00000 0.00236 0.00188 2.11950 A34 1.71977 -0.00106 0.00000 -0.03270 -0.03192 1.68785 A35 2.20405 0.00003 0.00000 0.00303 0.00326 2.20731 A36 1.84539 0.00086 0.00000 0.02474 0.02403 1.86941 A37 1.56750 -0.00170 0.00000 -0.02742 -0.02751 1.53999 A38 2.10520 0.00045 0.00000 0.00678 0.00647 2.11168 A39 1.64306 0.00018 0.00000 -0.00277 -0.00286 1.64021 A40 2.09028 0.00032 0.00000 0.00039 0.00005 2.09032 A41 1.61024 -0.00006 0.00000 0.03539 0.03478 1.64503 A42 2.03852 -0.00049 0.00000 -0.00908 -0.00838 2.03014 A43 1.75301 -0.00092 0.00000 -0.02620 -0.02591 1.72710 A44 2.05043 0.00069 0.00000 0.00480 0.00406 2.05448 A45 1.68037 0.00056 0.00000 0.01208 0.01196 1.69233 A46 2.10760 -0.00014 0.00000 -0.00027 -0.00007 2.10753 A47 1.65219 -0.00031 0.00000 0.01783 0.01758 1.66977 A48 2.04471 -0.00011 0.00000 -0.00026 0.00020 2.04491 A49 1.75357 -0.00125 0.00000 -0.03879 -0.03858 1.71499 D1 -0.29712 0.00197 0.00000 0.12481 0.12431 -0.17281 D2 2.93684 0.00455 0.00000 0.18805 0.18805 3.12489 D3 2.80391 0.00035 0.00000 0.04272 0.04154 2.84545 D4 -0.24531 0.00293 0.00000 0.10597 0.10528 -0.14003 D5 -2.56659 -0.00357 0.00000 -0.11585 -0.11630 -2.68290 D6 2.05689 -0.00366 0.00000 -0.15639 -0.15623 1.90066 D7 0.23269 -0.00276 0.00000 -0.12404 -0.12416 0.10853 D8 0.61575 -0.00193 0.00000 -0.03376 -0.03429 0.58146 D9 -1.04396 -0.00202 0.00000 -0.07430 -0.07421 -1.11817 D10 -2.86815 -0.00112 0.00000 -0.04195 -0.04215 -2.91029 D11 -0.46992 -0.00194 0.00000 -0.09449 -0.09472 -0.56464 D12 1.25085 -0.00186 0.00000 -0.06664 -0.06717 1.18369 D13 3.10363 -0.00303 0.00000 -0.10533 -0.10561 2.99801 D14 2.76538 0.00071 0.00000 -0.03142 -0.03187 2.73351 D15 -1.79703 0.00079 0.00000 -0.00357 -0.00432 -1.80135 D16 0.05574 -0.00038 0.00000 -0.04226 -0.04277 0.01298 D17 1.54741 0.00082 0.00000 0.06330 0.06324 1.61066 D18 -0.48997 0.00118 0.00000 0.07014 0.07002 -0.41995 D19 -2.64943 0.00204 0.00000 0.09168 0.09163 -2.55780 D20 -0.49537 0.00107 0.00000 0.06536 0.06528 -0.43009 D21 -2.53275 0.00143 0.00000 0.07221 0.07205 -2.46069 D22 1.59097 0.00229 0.00000 0.09375 0.09366 1.68464 D23 -2.51744 -0.00021 0.00000 0.02964 0.02964 -2.48779 D24 1.72837 0.00014 0.00000 0.03649 0.03642 1.76478 D25 -0.43110 0.00100 0.00000 0.05803 0.05803 -0.37307 D26 3.00743 -0.00054 0.00000 -0.01742 -0.01752 2.98992 D27 1.26976 -0.00113 0.00000 -0.04166 -0.04159 1.22818 D28 -0.55040 0.00050 0.00000 -0.00703 -0.00713 -0.55753 D29 -1.24978 -0.00043 0.00000 -0.01300 -0.01319 -1.26297 D30 -2.98745 -0.00102 0.00000 -0.03724 -0.03725 -3.02470 D31 1.47558 0.00061 0.00000 -0.00261 -0.00280 1.47277 D32 0.80550 0.00027 0.00000 0.01117 0.01074 0.81623 D33 -0.93218 -0.00032 0.00000 -0.01307 -0.01333 -0.94551 D34 -2.75234 0.00131 0.00000 0.02156 0.02112 -2.73121 D35 -0.23801 -0.00025 0.00000 -0.04722 -0.04736 -0.28537 D36 1.44032 -0.00004 0.00000 -0.02854 -0.02877 1.41155 D37 -3.04706 -0.00118 0.00000 -0.04094 -0.04123 -3.08830 D38 1.85204 0.00067 0.00000 -0.01885 -0.01885 1.83319 D39 -2.75281 0.00089 0.00000 -0.00016 -0.00026 -2.75307 D40 -0.95701 -0.00026 0.00000 -0.01257 -0.01273 -0.96974 D41 -2.40099 0.00043 0.00000 -0.02536 -0.02529 -2.42629 D42 -0.72266 0.00064 0.00000 -0.00667 -0.00670 -0.72936 D43 1.07314 -0.00050 0.00000 -0.01908 -0.01917 1.05397 D44 -0.17536 0.00196 0.00000 0.07388 0.07397 -0.10140 D45 2.90638 0.00144 0.00000 0.09749 0.09797 3.00435 D46 0.04409 -0.00055 0.00000 -0.02614 -0.02594 0.01815 D47 3.09118 0.00031 0.00000 0.02521 0.02569 3.11687 D48 -2.28976 -0.00472 0.00000 -0.16930 -0.16841 -2.45816 D49 0.24473 -0.00240 0.00000 -0.09565 -0.09578 0.14895 D50 2.21756 -0.00258 0.00000 -0.09981 -0.10039 2.11718 D51 0.92806 -0.00399 0.00000 -0.20069 -0.19973 0.72833 D52 -2.82064 -0.00166 0.00000 -0.12705 -0.12710 -2.94774 D53 -0.84780 -0.00184 0.00000 -0.13120 -0.13171 -0.97951 D54 0.11144 -0.00096 0.00000 -0.03482 -0.03499 0.07646 D55 2.82645 0.00096 0.00000 0.00044 0.00061 2.82706 D56 -1.79837 -0.00172 0.00000 -0.05207 -0.05142 -1.84979 D57 -2.90965 -0.00233 0.00000 -0.10075 -0.10101 -3.01066 D58 -0.19464 -0.00041 0.00000 -0.06549 -0.06542 -0.26006 D59 1.46373 -0.00309 0.00000 -0.11800 -0.11745 1.34628 D60 -0.21076 0.00205 0.00000 0.07741 0.07741 -0.13335 D61 -2.89849 0.00001 0.00000 0.03994 0.03980 -2.85869 D62 1.60993 0.00153 0.00000 0.05472 0.05520 1.66514 D63 2.28724 0.00384 0.00000 0.13559 0.13645 2.42368 D64 -0.40050 0.00180 0.00000 0.09812 0.09884 -0.30165 D65 -2.17525 0.00332 0.00000 0.11289 0.11424 -2.06101 D66 -2.17109 0.00147 0.00000 0.06592 0.06580 -2.10528 D67 1.42436 -0.00057 0.00000 0.02845 0.02820 1.45256 D68 -0.35039 0.00096 0.00000 0.04322 0.04360 -0.30680 D69 -0.67494 -0.00036 0.00000 -0.02988 -0.02918 -0.70412 D70 -2.78549 -0.00082 0.00000 -0.04028 -0.03948 -2.82497 D71 1.44205 -0.00016 0.00000 -0.03535 -0.03465 1.40741 D72 -2.78666 0.00039 0.00000 -0.00807 -0.00744 -2.79410 D73 1.38598 -0.00006 0.00000 -0.01847 -0.01774 1.36823 D74 -0.66967 0.00059 0.00000 -0.01354 -0.01291 -0.68257 D75 1.29178 -0.00008 0.00000 -0.02402 -0.02449 1.26728 D76 -0.81877 -0.00054 0.00000 -0.03442 -0.03480 -0.85356 D77 -2.87441 0.00011 0.00000 -0.02949 -0.02996 -2.90437 D78 1.21971 -0.00034 0.00000 -0.03553 -0.03619 1.18352 D79 -2.99800 0.00039 0.00000 -0.02580 -0.02687 -3.02486 D80 -0.92572 -0.00004 0.00000 -0.02904 -0.02994 -0.95566 D81 -0.70784 -0.00113 0.00000 -0.04200 -0.04176 -0.74960 D82 1.35763 -0.00040 0.00000 -0.03227 -0.03244 1.32520 D83 -2.85328 -0.00083 0.00000 -0.03552 -0.03551 -2.88878 D84 -2.93960 -0.00075 0.00000 -0.04081 -0.04031 -2.97991 D85 -0.87412 -0.00001 0.00000 -0.03108 -0.03099 -0.90511 D86 1.19815 -0.00045 0.00000 -0.03433 -0.03406 1.16410 Item Value Threshold Converged? Maximum Force 0.004723 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.374613 0.001800 NO RMS Displacement 0.069236 0.001200 NO Predicted change in Energy=-7.700222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379035 0.301987 0.996612 2 1 0 -2.645742 1.020986 1.785347 3 6 0 -2.450640 -1.074570 1.226352 4 1 0 -2.617119 -1.464927 2.241491 5 6 0 -2.420389 -1.474457 -1.212030 6 1 0 -1.973495 -2.161920 -1.975083 7 1 0 -3.540188 -1.532569 -1.334055 8 6 0 -1.975199 -0.042811 -1.466419 9 1 0 -2.731249 0.469025 -2.123372 10 1 0 -1.006237 -0.040026 -2.036033 11 8 0 0.598995 -0.994536 2.342446 12 6 0 0.372960 0.224094 1.680436 13 6 0 0.375686 -2.044308 1.416068 14 6 0 0.126145 -0.047048 0.232304 15 1 0 0.547917 0.635588 -0.511129 16 6 0 0.015641 -1.443054 0.104366 17 1 0 0.080499 -2.017088 -0.822330 18 8 0 0.377137 1.230381 2.373200 19 8 0 0.557059 -3.179576 1.827694 20 6 0 -1.817085 0.745486 -0.208958 21 1 0 -1.546405 1.806669 -0.328507 22 6 0 -2.117892 -1.929689 0.177014 23 1 0 -2.027229 -3.014249 0.341889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100088 0.000000 3 C 1.397432 2.177589 0.000000 4 H 2.174487 2.527578 1.100274 0.000000 5 C 2.834708 3.906698 2.471139 3.459133 0.000000 6 H 3.881530 4.972287 3.414554 4.321985 1.120076 7 H 3.185260 4.129328 2.820029 3.693395 1.127926 8 C 2.519621 3.486441 2.922599 4.022819 1.520697 9 H 3.144242 3.948424 3.698929 4.775482 2.168940 10 H 3.346414 4.291464 3.714800 4.787745 2.176327 11 O 3.515808 3.860182 3.248438 3.251899 4.688422 12 C 2.836752 3.123877 3.140930 3.479676 4.365116 13 C 3.642738 4.319887 2.994079 3.158146 3.879390 14 C 2.642333 3.352014 2.946821 3.684116 3.257059 15 H 3.309323 3.952441 3.864560 4.691112 3.708691 16 C 3.094471 3.997518 2.734443 3.391048 2.769138 17 H 3.838746 4.843786 3.390000 4.119347 2.588582 18 O 3.217670 3.086619 3.824185 4.030832 5.291142 19 O 4.629538 5.282466 3.720069 3.631343 4.583944 20 C 1.402098 2.177114 2.402938 3.395686 2.509637 21 H 2.171009 2.508828 3.396582 4.295889 3.508597 22 C 2.391718 3.401741 1.393937 2.174235 1.492710 23 H 3.398508 4.330041 2.173455 2.521281 2.222656 6 7 8 9 10 6 H 0.000000 7 H 1.805970 0.000000 8 C 2.179304 2.164738 0.000000 9 H 2.741907 2.298648 1.124800 0.000000 10 H 2.332754 3.023469 1.123991 1.800674 0.000000 11 O 5.159607 5.562282 4.694647 5.759867 4.760141 12 C 4.955980 5.242686 3.935453 4.915797 3.972920 13 C 4.127032 4.812394 4.223907 5.338308 4.224200 14 C 3.708602 4.254674 2.702096 3.739016 2.535289 15 H 4.040635 4.700076 2.781891 3.657868 2.279733 16 C 2.966064 3.836794 2.896807 4.020481 2.755727 17 H 2.359811 3.688631 2.922074 3.972329 2.561806 18 O 5.995061 6.059957 4.679443 5.519139 4.792598 19 O 4.679791 5.431089 5.206035 6.303664 5.218147 20 C 3.405389 3.069929 1.492521 2.139417 2.147721 21 H 4.317791 4.017065 2.213433 2.532723 2.572491 22 C 2.169402 2.112809 2.506300 3.379617 3.115154 23 H 2.469354 2.700595 3.478812 4.325085 3.942454 11 12 13 14 15 11 O 0.000000 12 C 1.405136 0.000000 13 C 1.417767 2.283757 0.000000 14 C 2.360936 1.493829 2.335084 0.000000 15 H 3.286761 2.236715 3.305389 1.093881 0.000000 16 C 2.355944 2.321865 1.487179 1.406205 2.232242 17 H 3.366044 3.372279 2.257942 2.235037 2.711460 18 O 2.236163 1.221701 3.411700 2.505646 2.949966 19 O 2.245245 3.411824 1.221132 3.541707 4.475003 20 C 3.921069 2.939041 3.902808 2.144520 2.386759 21 H 4.425323 3.197556 4.644137 2.558946 2.406443 22 C 3.597927 3.619862 2.786813 2.929692 3.763073 23 H 3.870210 4.247291 2.805111 3.667875 4.547563 16 17 18 19 20 16 C 0.000000 17 H 1.092010 0.000000 18 O 3.524989 4.565683 0.000000 19 O 2.505694 2.932765 4.447209 0.000000 20 C 2.871718 3.407179 3.423051 5.019026 0.000000 21 H 3.631539 4.184710 3.366206 5.825496 1.101667 22 C 2.189533 2.416454 4.586333 3.382650 2.719563 23 H 2.588125 2.606195 5.284325 2.985547 3.805680 21 22 23 21 H 0.000000 22 C 3.813466 0.000000 23 H 4.891000 1.100761 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 -1.023603 1.042302 1.199427 2 1 0 -0.762491 1.870090 1.875282 3 6 0 -0.732410 -0.281330 1.540048 4 1 0 -0.096025 -0.509077 2.408235 5 6 0 -2.345447 -1.064751 -0.160214 6 1 0 -2.465146 -1.852100 -0.947820 7 1 0 -3.216604 -1.174022 0.547857 8 6 0 -2.395991 0.320117 -0.786396 9 1 0 -3.455088 0.698263 -0.764186 10 1 0 -2.103187 0.259886 -1.869907 11 8 0 2.192942 0.064337 0.170675 12 6 0 1.412402 1.154431 -0.249872 13 6 0 1.532899 -1.126021 -0.226129 14 6 0 0.271062 0.648291 -1.070048 15 1 0 -0.035007 1.215255 -1.954044 16 6 0 0.289689 -0.752824 -0.951976 17 1 0 -0.229378 -1.465468 -1.596332 18 8 0 1.761076 2.258199 0.140867 19 8 0 2.097376 -2.175171 0.041852 20 6 0 -1.518291 1.303501 -0.086239 21 1 0 -1.550067 2.339324 -0.460046 22 6 0 -1.108945 -1.283170 0.646965 23 1 0 -0.786342 -2.324350 0.800409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2624586 0.8563686 0.6512442 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 468.7698819211 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998919 -0.030065 -0.006388 0.034865 Ang= -5.33 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) = -0.461514138628E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 0.000448692 0.002979150 -0.007259976 2 1 0.003563286 -0.000349028 0.001402270 3 6 -0.001900342 -0.001823607 -0.002242888 4 1 -0.001377662 0.000430924 -0.000133332 5 6 -0.000995203 -0.000331564 0.001024135 6 1 0.001166614 -0.000010734 0.000708768 7 1 0.000540787 -0.000770125 -0.001037735 8 6 0.000673953 0.000911375 0.000210501 9 1 -0.000401081 0.000102599 0.001017406 10 1 -0.000608480 0.000357448 -0.000903946 11 8 -0.002679705 -0.005419373 -0.000394347 12 6 -0.001113885 0.003077174 0.001587045 13 6 0.002249442 0.004712797 0.000515024 14 6 0.003280844 0.002105921 -0.000782246 15 1 -0.002776145 0.000771809 -0.001646935 16 6 -0.001535309 -0.005507779 0.000785672 17 1 0.002561358 -0.000103396 0.000383929 18 8 0.003396797 -0.002176171 -0.001322578 19 8 -0.002106689 0.003526613 -0.000115975 20 6 -0.001772514 -0.004149840 0.008067321 21 1 -0.001264433 0.000271193 -0.000226996 22 6 -0.000138050 0.001350912 0.000361828 23 1 0.000787727 0.000043705 0.000003057 ------------------------------------------------------------------- Cartesian Forces: Max 0.008067321 RMS 0.002313997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006736778 RMS 0.001073387 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 --- -0.07982 0.00041 0.00340 0.00672 0.00850 Eigenvalues --- 0.00967 0.01153 0.01249 0.01677 0.01792 Eigenvalues --- 0.01993 0.02276 0.02578 0.02710 0.02943 Eigenvalues --- 0.03042 0.03532 0.03848 0.04031 0.04098 Eigenvalues --- 0.04303 0.04504 0.04704 0.04890 0.05356 Eigenvalues --- 0.06102 0.06668 0.07335 0.08006 0.08168 Eigenvalues --- 0.08439 0.09502 0.09827 0.10310 0.10346 Eigenvalues --- 0.12349 0.13549 0.15811 0.17021 0.20558 Eigenvalues --- 0.24008 0.28418 0.33772 0.34582 0.35777 Eigenvalues --- 0.37079 0.40034 0.40117 0.40220 0.40586 Eigenvalues --- 0.40716 0.41242 0.41297 0.42577 0.43676 Eigenvalues --- 0.45850 0.49705 0.53468 0.58056 0.64188 Eigenvalues --- 0.77807 0.94291 1.00167 Eigenvectors required to have negative eigenvalues: R23 R21 D63 R3 R5 1 0.58355 0.57943 0.15304 -0.14917 -0.13518 D8 D35 D48 D5 D14 1 -0.12357 0.11735 -0.11586 -0.11368 0.11063 RFO step: Lambda0=4.012002225D-05 Lambda=-5.60760588D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08681952 RMS(Int)= 0.00355706 Iteration 2 RMS(Cart)= 0.00472410 RMS(Int)= 0.00084166 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00084159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07886 -0.00009 0.00000 0.00250 0.00250 2.08136 R2 2.64076 0.00078 0.00000 -0.01543 -0.01733 2.62343 R3 2.64958 -0.00674 0.00000 -0.03263 -0.03360 2.61599 R4 2.07922 -0.00007 0.00000 0.00033 0.00033 2.07954 R5 2.63416 -0.00157 0.00000 0.00713 0.00633 2.64049 R6 2.11664 -0.00001 0.00000 0.00076 0.00076 2.11740 R7 2.13147 -0.00038 0.00000 -0.00535 -0.00535 2.12612 R8 2.87370 0.00059 0.00000 0.00980 0.01140 2.88510 R9 2.82081 -0.00120 0.00000 0.00433 0.00499 2.82580 R10 2.12556 -0.00028 0.00000 -0.00081 -0.00081 2.12476 R11 2.12404 -0.00007 0.00000 -0.00072 -0.00072 2.12332 R12 2.82046 -0.00014 0.00000 -0.00264 -0.00186 2.81860 R13 2.65532 0.00077 0.00000 0.02899 0.02950 2.68483 R14 2.67919 -0.00453 0.00000 -0.04450 -0.04428 2.63491 R15 2.82293 0.00132 0.00000 -0.00930 -0.00919 2.81373 R16 2.30868 -0.00253 0.00000 -0.00611 -0.00611 2.30258 R17 2.81036 -0.00245 0.00000 0.00348 0.00311 2.81348 R18 2.30761 -0.00363 0.00000 -0.00139 -0.00139 2.30622 R19 2.06714 0.00053 0.00000 -0.00143 -0.00143 2.06571 R20 2.65734 0.00155 0.00000 0.00946 0.00909 2.66643 R21 4.05256 0.00021 0.00000 0.08263 0.08279 4.13534 R22 2.06360 -0.00012 0.00000 0.00314 0.00314 2.06674 R23 4.13762 -0.00001 0.00000 -0.18293 -0.18292 3.95469 R24 2.08185 -0.00002 0.00000 0.00354 0.00354 2.08539 R25 2.08014 0.00002 0.00000 0.00238 0.00238 2.08252 A1 2.11008 -0.00060 0.00000 -0.00847 -0.00837 2.10172 A2 2.10239 -0.00035 0.00000 -0.00253 -0.00242 2.09997 A3 2.06403 0.00088 0.00000 0.00598 0.00476 2.06880 A4 2.10472 -0.00060 0.00000 -0.00485 -0.00470 2.10002 A5 2.05816 0.00008 0.00000 -0.00459 -0.00535 2.05281 A6 2.10949 0.00041 0.00000 0.00659 0.00691 2.11640 A7 1.86585 -0.00010 0.00000 0.00084 0.00066 1.86651 A8 1.92523 0.00049 0.00000 -0.00134 -0.00086 1.92437 A9 1.94540 -0.00007 0.00000 -0.01022 -0.01008 1.93532 A10 1.89763 -0.00003 0.00000 0.00760 0.00783 1.90547 A11 1.86100 0.00017 0.00000 0.01494 0.01563 1.87664 A12 1.96433 -0.00046 0.00000 -0.01017 -0.01167 1.95266 A13 1.90639 -0.00004 0.00000 0.00284 0.00356 1.90994 A14 1.91716 0.00011 0.00000 0.00016 0.00013 1.91730 A15 1.96851 0.00012 0.00000 0.00298 0.00181 1.97032 A16 1.85703 -0.00002 0.00000 -0.00250 -0.00268 1.85435 A17 1.89964 -0.00011 0.00000 -0.00638 -0.00627 1.89336 A18 1.91169 -0.00007 0.00000 0.00252 0.00311 1.91480 A19 1.88492 -0.00037 0.00000 0.00139 0.00094 1.88585 A20 1.90274 -0.00048 0.00000 -0.00417 -0.00478 1.89796 A21 2.03381 -0.00079 0.00000 -0.00763 -0.00762 2.02619 A22 2.34587 0.00127 0.00000 0.01314 0.01315 2.35902 A23 1.89134 0.00277 0.00000 0.01625 0.01472 1.90607 A24 2.03167 -0.00225 0.00000 -0.00745 -0.00728 2.02439 A25 2.35906 -0.00050 0.00000 -0.00651 -0.00634 2.35273 A26 2.07358 0.00038 0.00000 0.01650 0.01724 2.09082 A27 1.85602 -0.00068 0.00000 0.00611 0.00430 1.86032 A28 1.85678 0.00033 0.00000 -0.06344 -0.06278 1.79401 A29 2.19937 0.00023 0.00000 0.00775 0.00724 2.20661 A30 1.54971 0.00016 0.00000 0.04803 0.04903 1.59874 A31 1.85142 -0.00027 0.00000 -0.04398 -0.04636 1.80505 A32 1.87768 -0.00103 0.00000 -0.00979 -0.00819 1.86949 A33 2.11950 0.00055 0.00000 -0.00153 -0.00117 2.11833 A34 1.68785 0.00027 0.00000 -0.05087 -0.05005 1.63780 A35 2.20731 0.00049 0.00000 -0.01108 -0.01470 2.19261 A36 1.86941 -0.00019 0.00000 0.06222 0.06129 1.93070 A37 1.53999 0.00001 0.00000 0.03547 0.03576 1.57575 A38 2.11168 0.00009 0.00000 0.01085 0.01059 2.12227 A39 1.64021 0.00094 0.00000 0.01805 0.01884 1.65905 A40 2.09032 -0.00002 0.00000 -0.00192 -0.00272 2.08760 A41 1.64503 -0.00044 0.00000 -0.01498 -0.01668 1.62834 A42 2.03014 -0.00022 0.00000 -0.01285 -0.01181 2.01833 A43 1.72710 -0.00009 0.00000 0.00856 0.00918 1.73629 A44 2.05448 -0.00062 0.00000 -0.00217 -0.00287 2.05161 A45 1.69233 0.00047 0.00000 0.04004 0.04062 1.73296 A46 2.10753 0.00028 0.00000 -0.01321 -0.01393 2.09360 A47 1.66977 0.00002 0.00000 0.01693 0.01517 1.68494 A48 2.04491 0.00036 0.00000 0.00191 0.00288 2.04779 A49 1.71499 -0.00054 0.00000 -0.02397 -0.02315 1.69185 D1 -0.17281 0.00105 0.00000 0.12430 0.12405 -0.04876 D2 3.12489 0.00176 0.00000 0.14418 0.14440 -3.01389 D3 2.84545 0.00043 0.00000 0.07792 0.07737 2.92282 D4 -0.14003 0.00114 0.00000 0.09781 0.09772 -0.04231 D5 -2.68290 -0.00115 0.00000 -0.07652 -0.07710 -2.76000 D6 1.90066 -0.00121 0.00000 -0.07161 -0.07080 1.82986 D7 0.10853 -0.00167 0.00000 -0.09209 -0.09236 0.01617 D8 0.58146 -0.00051 0.00000 -0.02992 -0.03004 0.55142 D9 -1.11817 -0.00058 0.00000 -0.02501 -0.02373 -1.14190 D10 -2.91029 -0.00104 0.00000 -0.04549 -0.04529 -2.95559 D11 -0.56464 -0.00114 0.00000 -0.08399 -0.08407 -0.64871 D12 1.18369 -0.00099 0.00000 -0.04274 -0.04440 1.13929 D13 2.99801 -0.00126 0.00000 -0.04924 -0.05019 2.94783 D14 2.73351 -0.00033 0.00000 -0.06298 -0.06242 2.67109 D15 -1.80135 -0.00019 0.00000 -0.02173 -0.02274 -1.82409 D16 0.01298 -0.00045 0.00000 -0.02823 -0.02853 -0.01555 D17 1.61066 0.00070 0.00000 0.09074 0.09082 1.70148 D18 -0.41995 0.00068 0.00000 0.09204 0.09193 -0.32802 D19 -2.55780 0.00061 0.00000 0.08660 0.08655 -2.47125 D20 -0.43009 0.00055 0.00000 0.08603 0.08589 -0.34420 D21 -2.46069 0.00054 0.00000 0.08732 0.08700 -2.37369 D22 1.68464 0.00046 0.00000 0.08189 0.08162 1.76626 D23 -2.48779 0.00064 0.00000 0.06870 0.06853 -2.41927 D24 1.76478 0.00062 0.00000 0.07000 0.06963 1.83442 D25 -0.37307 0.00055 0.00000 0.06456 0.06425 -0.30881 D26 2.98992 -0.00030 0.00000 -0.02484 -0.02515 2.96476 D27 1.22818 -0.00072 0.00000 -0.07973 -0.07976 1.14841 D28 -0.55753 -0.00019 0.00000 -0.06198 -0.06220 -0.61973 D29 -1.26297 -0.00036 0.00000 -0.02047 -0.02061 -1.28358 D30 -3.02470 -0.00078 0.00000 -0.07536 -0.07522 -3.09992 D31 1.47277 -0.00025 0.00000 -0.05761 -0.05765 1.41512 D32 0.81623 -0.00054 0.00000 -0.00739 -0.00775 0.80848 D33 -0.94551 -0.00097 0.00000 -0.06229 -0.06236 -1.00787 D34 -2.73121 -0.00044 0.00000 -0.04453 -0.04479 -2.77601 D35 -0.28537 -0.00049 0.00000 -0.05084 -0.05125 -0.33662 D36 1.41155 0.00035 0.00000 -0.03718 -0.03784 1.37372 D37 -3.08830 -0.00002 0.00000 -0.03767 -0.03809 -3.12639 D38 1.83319 -0.00054 0.00000 -0.04976 -0.04995 1.78324 D39 -2.75307 0.00031 0.00000 -0.03609 -0.03654 -2.78961 D40 -0.96974 -0.00006 0.00000 -0.03659 -0.03679 -1.00653 D41 -2.42629 -0.00066 0.00000 -0.05493 -0.05496 -2.48125 D42 -0.72936 0.00018 0.00000 -0.04127 -0.04154 -0.77090 D43 1.05397 -0.00019 0.00000 -0.04177 -0.04179 1.01217 D44 -0.10140 0.00102 0.00000 0.07011 0.07005 -0.03134 D45 3.00435 0.00108 0.00000 0.10191 0.10137 3.10572 D46 0.01815 -0.00036 0.00000 -0.04626 -0.04632 -0.02816 D47 3.11687 0.00016 0.00000 -0.00207 -0.00193 3.11494 D48 -2.45816 -0.00132 0.00000 -0.11733 -0.11726 -2.57542 D49 0.14895 -0.00139 0.00000 -0.06825 -0.06799 0.08096 D50 2.11718 -0.00185 0.00000 -0.14335 -0.14393 1.97325 D51 0.72833 -0.00133 0.00000 -0.15641 -0.15640 0.57193 D52 -2.94774 -0.00140 0.00000 -0.10734 -0.10713 -3.05487 D53 -0.97951 -0.00186 0.00000 -0.18243 -0.18307 -1.16258 D54 0.07646 -0.00046 0.00000 0.00284 0.00321 0.07966 D55 2.82706 -0.00036 0.00000 -0.05269 -0.05317 2.77389 D56 -1.84979 -0.00011 0.00000 -0.04237 -0.04197 -1.89175 D57 -3.01066 -0.00110 0.00000 -0.05349 -0.05318 -3.06384 D58 -0.26006 -0.00100 0.00000 -0.10901 -0.10955 -0.36961 D59 1.34628 -0.00074 0.00000 -0.09869 -0.09836 1.24792 D60 -0.13335 0.00116 0.00000 0.03820 0.03839 -0.09496 D61 -2.85869 0.00106 0.00000 0.09454 0.09384 -2.76485 D62 1.66514 0.00099 0.00000 0.00214 0.00259 1.66772 D63 2.42368 0.00111 0.00000 0.09533 0.09584 2.51952 D64 -0.30165 0.00101 0.00000 0.15167 0.15129 -0.15037 D65 -2.06101 0.00093 0.00000 0.05928 0.06003 -2.00098 D66 -2.10528 0.00120 0.00000 0.12662 0.12586 -1.97942 D67 1.45256 0.00110 0.00000 0.18296 0.18131 1.63387 D68 -0.30680 0.00103 0.00000 0.09056 0.09006 -0.21674 D69 -0.70412 -0.00003 0.00000 -0.04644 -0.04688 -0.75100 D70 -2.82497 -0.00019 0.00000 -0.05784 -0.05774 -2.88271 D71 1.40741 0.00014 0.00000 -0.04284 -0.04347 1.36394 D72 -2.79410 -0.00053 0.00000 -0.07036 -0.06996 -2.86406 D73 1.36823 -0.00068 0.00000 -0.08177 -0.08082 1.28741 D74 -0.68257 -0.00035 0.00000 -0.06676 -0.06655 -0.74913 D75 1.26728 -0.00077 0.00000 -0.08671 -0.08441 1.18287 D76 -0.85356 -0.00093 0.00000 -0.09811 -0.09528 -0.94884 D77 -2.90437 -0.00060 0.00000 -0.08311 -0.08100 -2.98538 D78 1.18352 -0.00050 0.00000 -0.06882 -0.07044 1.11308 D79 -3.02486 -0.00104 0.00000 -0.06051 -0.06181 -3.08668 D80 -0.95566 -0.00077 0.00000 -0.05944 -0.06016 -1.01582 D81 -0.74960 0.00056 0.00000 -0.05438 -0.05543 -0.80503 D82 1.32520 0.00001 0.00000 -0.04607 -0.04680 1.27840 D83 -2.88878 0.00028 0.00000 -0.04499 -0.04515 -2.93393 D84 -2.97991 0.00007 0.00000 -0.06797 -0.07010 -3.05001 D85 -0.90511 -0.00047 0.00000 -0.05966 -0.06147 -0.96658 D86 1.16410 -0.00020 0.00000 -0.05858 -0.05982 1.10428 Item Value Threshold Converged? Maximum Force 0.006737 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.485853 0.001800 NO RMS Displacement 0.086714 0.001200 NO Predicted change in Energy=-4.454605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362080 0.260629 1.030007 2 1 0 -2.547919 0.948600 1.869805 3 6 0 -2.450933 -1.112592 1.213412 4 1 0 -2.662860 -1.527382 2.210419 5 6 0 -2.369361 -1.477111 -1.232339 6 1 0 -1.847613 -2.114814 -1.991675 7 1 0 -3.474486 -1.616072 -1.391165 8 6 0 -2.013497 -0.007328 -1.442111 9 1 0 -2.825503 0.492824 -2.037687 10 1 0 -1.076734 0.074452 -2.057165 11 8 0 0.480521 -0.950111 2.346506 12 6 0 0.415725 0.262688 1.609318 13 6 0 0.248235 -2.004775 1.464522 14 6 0 0.169359 -0.060609 0.176910 15 1 0 0.587695 0.579592 -0.604155 16 6 0 -0.015917 -1.457575 0.105330 17 1 0 0.111309 -2.072032 -0.790421 18 8 0 0.560670 1.288284 2.251046 19 8 0 0.299956 -3.125270 1.945343 20 6 0 -1.840524 0.736328 -0.160805 21 1 0 -1.596868 1.808069 -0.259822 22 6 0 -2.052973 -1.934433 0.155763 23 1 0 -1.932063 -3.017976 0.316266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101409 0.000000 3 C 1.388262 2.165357 0.000000 4 H 2.163521 2.501942 1.100448 0.000000 5 C 2.852719 3.941986 2.474111 3.455611 0.000000 6 H 3.877881 4.978550 3.411895 4.320566 1.120480 7 H 3.259069 4.250882 2.843409 3.692968 1.125095 8 C 2.510912 3.488294 2.909427 4.009141 1.526730 9 H 3.111177 3.943765 3.645176 4.706813 2.176533 10 H 3.349240 4.283645 3.740879 4.826379 2.181415 11 O 3.358488 3.606077 3.147018 3.198843 4.605180 12 C 2.837571 3.053116 3.204039 3.611559 4.342651 13 C 3.483476 4.087193 2.853866 3.042817 3.795167 14 C 2.690567 3.356783 3.007813 3.782597 3.230721 15 H 3.387240 4.011075 3.924321 4.788242 3.656340 16 C 3.051514 3.913321 2.697437 3.382688 2.707109 17 H 3.856542 4.824159 3.391306 4.122826 2.589005 18 O 3.330087 3.150247 3.988815 4.280277 5.326017 19 O 4.403248 4.971168 3.486257 3.376653 4.465349 20 C 1.384320 2.160751 2.383187 3.379840 2.515385 21 H 2.154942 2.485658 3.380844 4.285284 3.512114 22 C 2.382886 3.390397 1.397289 2.181574 1.495349 23 H 3.382839 4.304241 2.169006 2.518681 2.227930 6 7 8 9 10 6 H 0.000000 7 H 1.804459 0.000000 8 C 2.184270 2.173740 0.000000 9 H 2.785347 2.299263 1.124374 0.000000 10 H 2.321945 3.008429 1.123613 1.798224 0.000000 11 O 5.059304 5.482315 4.632773 5.677412 4.781955 12 C 4.872614 5.259885 3.909635 4.884585 3.963075 13 C 4.043511 4.707939 4.189719 5.286902 4.298954 14 C 3.604260 4.260978 2.718258 3.765624 2.561655 15 H 3.887899 4.684191 2.795147 3.703034 2.266435 16 C 2.860857 3.771780 2.913438 4.036131 2.854614 17 H 2.298307 3.664249 3.033563 4.093779 2.761065 18 O 5.948242 6.163073 4.684480 5.521970 4.766042 19 O 4.597084 5.258933 5.152521 6.222831 5.305993 20 C 3.388383 3.117275 1.491539 2.133580 2.148868 21 H 4.295485 4.065727 2.206140 2.529865 2.550767 22 C 2.164763 2.124862 2.503696 3.361487 3.144155 23 H 2.479803 2.694388 3.487481 4.320306 3.990974 11 12 13 14 15 11 O 0.000000 12 C 1.420749 0.000000 13 C 1.394334 2.278247 0.000000 14 C 2.365414 1.488963 2.333227 0.000000 15 H 3.325339 2.242647 3.327703 1.093126 0.000000 16 C 2.350923 2.325424 1.488827 1.411015 2.240036 17 H 3.351915 3.361894 2.260097 2.232694 2.700509 18 O 2.241863 1.218470 3.400070 2.504930 2.941963 19 O 2.219201 3.406549 1.220399 3.540700 4.506521 20 C 3.810241 2.906601 3.810281 2.188330 2.473332 21 H 4.326205 3.151574 4.573352 2.608112 2.529829 22 C 3.490965 3.610351 2.648274 2.906961 3.724369 23 H 3.770743 4.236373 2.664351 3.630622 4.487633 16 17 18 19 20 16 C 0.000000 17 H 1.093670 0.000000 18 O 3.532179 4.554577 0.000000 19 O 2.503324 2.937567 4.431804 0.000000 20 C 2.865873 3.477492 3.447813 4.891774 0.000000 21 H 3.646529 4.272539 3.351060 5.727000 1.103541 22 C 2.092734 2.366076 4.648360 3.187000 2.697834 23 H 2.480114 2.508971 5.338630 2.765378 3.785601 21 22 23 21 H 0.000000 22 C 3.793028 0.000000 23 H 4.871853 1.102020 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 -0.893810 0.924346 1.318464 2 1 0 -0.480794 1.642330 2.044424 3 6 0 -0.717724 -0.440464 1.501649 4 1 0 -0.124607 -0.815275 2.349419 5 6 0 -2.370544 -0.924896 -0.274509 6 1 0 -2.495517 -1.568594 -1.183085 7 1 0 -3.244998 -1.137506 0.400743 8 6 0 -2.386316 0.550741 -0.665855 9 1 0 -3.416513 0.970253 -0.501779 10 1 0 -2.175136 0.656466 -1.764368 11 8 0 2.123985 -0.045339 0.208478 12 6 0 1.459463 1.121875 -0.254716 13 6 0 1.417511 -1.155983 -0.251450 14 6 0 0.294473 0.711149 -1.086049 15 1 0 -0.018571 1.334097 -1.927989 16 6 0 0.223780 -0.696209 -1.013173 17 1 0 -0.275750 -1.347284 -1.736142 18 8 0 1.936392 2.185965 0.098729 19 8 0 1.883418 -2.245157 0.041811 20 6 0 -1.413040 1.368364 0.114474 21 1 0 -1.397263 2.446207 -0.121762 22 6 0 -1.126809 -1.290467 0.470843 23 1 0 -0.843125 -2.355170 0.490332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623647 0.8807420 0.6657092 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 470.7650784107 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999059 -0.032814 -0.006102 0.027710 Ang= -4.97 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) = -0.482270783815E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 -0.005403852 0.002283510 0.010576030 2 1 -0.000188304 0.000106665 0.000444369 3 6 -0.001835443 -0.003203122 0.005354429 4 1 -0.000518325 -0.000911301 -0.000195915 5 6 0.001378931 0.002917059 0.000905742 6 1 0.000549494 0.000321178 0.000272502 7 1 -0.000034983 -0.000310605 -0.000439495 8 6 -0.001362752 -0.002461433 -0.000476786 9 1 -0.000822228 -0.000399855 0.000584194 10 1 -0.000468946 0.000097110 -0.000211031 11 8 0.001341024 0.015051886 0.003652730 12 6 0.001828387 -0.005482693 0.000784935 13 6 0.000938925 -0.003644779 -0.003610991 14 6 -0.006681078 0.004370224 0.001000933 15 1 -0.003341355 0.000224203 -0.000418783 16 6 -0.001245152 -0.006418084 -0.001287810 17 1 0.003528972 0.000020426 0.000145395 18 8 0.001230510 0.000971835 0.001538453 19 8 -0.000292279 -0.005410772 0.000118604 20 6 0.011871062 0.006169206 -0.011919472 21 1 0.000809130 -0.000489528 -0.000136076 22 6 0.000613000 -0.002637986 -0.005961080 23 1 -0.001894739 -0.001163146 -0.000720877 ------------------------------------------------------------------- Cartesian Forces: Max 0.015051886 RMS 0.003904612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012687594 RMS 0.001971726 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 --- -0.08019 -0.00336 0.00430 0.00747 0.00855 Eigenvalues --- 0.01141 0.01200 0.01249 0.01788 0.01949 Eigenvalues --- 0.01993 0.02505 0.02574 0.02713 0.02952 Eigenvalues --- 0.03039 0.03531 0.03842 0.04034 0.04103 Eigenvalues --- 0.04298 0.04502 0.04700 0.04867 0.05328 Eigenvalues --- 0.06088 0.06662 0.07331 0.07983 0.08088 Eigenvalues --- 0.08391 0.09468 0.09720 0.10221 0.10399 Eigenvalues --- 0.12302 0.13384 0.15727 0.16834 0.20767 Eigenvalues --- 0.23840 0.28447 0.33819 0.34440 0.35692 Eigenvalues --- 0.37050 0.40031 0.40117 0.40210 0.40586 Eigenvalues --- 0.40716 0.41237 0.41299 0.42530 0.43659 Eigenvalues --- 0.45792 0.49645 0.53343 0.57907 0.64168 Eigenvalues --- 0.77596 0.94284 1.00243 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59814 0.56897 -0.15183 0.14219 -0.13368 D35 D8 D11 D14 D32 1 0.12263 -0.11921 0.11687 0.11595 -0.10689 RFO step: Lambda0=3.041511107D-04 Lambda=-1.00265076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06270692 RMS(Int)= 0.00189587 Iteration 2 RMS(Cart)= 0.00224986 RMS(Int)= 0.00077922 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00077922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08136 0.00044 0.00000 -0.00048 -0.00048 2.08088 R2 2.62343 0.00563 0.00000 0.01562 0.01681 2.64024 R3 2.61599 0.01269 0.00000 0.02446 0.02478 2.64077 R4 2.07954 0.00027 0.00000 0.00057 0.00057 2.08012 R5 2.64049 0.00555 0.00000 -0.00387 -0.00307 2.63742 R6 2.11740 -0.00011 0.00000 0.00157 0.00157 2.11897 R7 2.12612 0.00013 0.00000 0.00141 0.00141 2.12753 R8 2.88510 -0.00102 0.00000 -0.00910 -0.01125 2.87385 R9 2.82580 -0.00001 0.00000 -0.01059 -0.01166 2.81414 R10 2.12476 0.00011 0.00000 0.00047 0.00047 2.12523 R11 2.12332 -0.00027 0.00000 -0.00028 -0.00028 2.12304 R12 2.81860 0.00112 0.00000 0.00059 -0.00007 2.81853 R13 2.68483 -0.00504 0.00000 -0.04470 -0.04462 2.64020 R14 2.63491 0.01124 0.00000 0.04002 0.03959 2.67450 R15 2.81373 0.00125 0.00000 0.00466 0.00513 2.81887 R16 2.30258 0.00177 0.00000 0.00615 0.00615 2.30872 R17 2.81348 0.00159 0.00000 -0.00552 -0.00586 2.80762 R18 2.30622 0.00500 0.00000 0.00181 0.00181 2.30803 R19 2.06571 -0.00085 0.00000 0.00168 0.00168 2.06738 R20 2.66643 0.00513 0.00000 -0.00396 -0.00285 2.66358 R21 4.13534 -0.00480 0.00000 -0.12740 -0.12701 4.00833 R22 2.06674 0.00028 0.00000 0.00098 0.00098 2.06772 R23 3.95469 0.00278 0.00000 0.18907 0.18932 4.14401 R24 2.08539 -0.00028 0.00000 -0.00093 -0.00093 2.08446 R25 2.08252 0.00083 0.00000 0.00302 0.00302 2.08553 A1 2.10172 0.00101 0.00000 -0.00198 -0.00142 2.10030 A2 2.09997 0.00147 0.00000 0.00231 0.00281 2.10278 A3 2.06880 -0.00246 0.00000 -0.00309 -0.00431 2.06448 A4 2.10002 0.00101 0.00000 0.00477 0.00505 2.10507 A5 2.05281 -0.00024 0.00000 0.00118 0.00048 2.05330 A6 2.11640 -0.00073 0.00000 -0.00389 -0.00356 2.11284 A7 1.86651 0.00034 0.00000 -0.00195 -0.00218 1.86433 A8 1.92437 -0.00093 0.00000 -0.00344 -0.00350 1.92087 A9 1.93532 -0.00047 0.00000 -0.00220 -0.00167 1.93365 A10 1.90547 -0.00030 0.00000 -0.00265 -0.00179 1.90368 A11 1.87664 -0.00064 0.00000 -0.00712 -0.00686 1.86978 A12 1.95266 0.00195 0.00000 0.01640 0.01506 1.96772 A13 1.90994 -0.00033 0.00000 -0.00435 -0.00390 1.90604 A14 1.91730 -0.00085 0.00000 -0.00364 -0.00388 1.91342 A15 1.97032 0.00146 0.00000 0.00969 0.00932 1.97964 A16 1.85435 0.00039 0.00000 0.00085 0.00078 1.85512 A17 1.89336 -0.00028 0.00000 -0.00274 -0.00251 1.89085 A18 1.91480 -0.00046 0.00000 -0.00035 -0.00032 1.91448 A19 1.88585 0.00061 0.00000 -0.00620 -0.00676 1.87909 A20 1.89796 0.00178 0.00000 0.01620 0.01653 1.91450 A21 2.02619 -0.00192 0.00000 0.00081 0.00049 2.02667 A22 2.35902 0.00015 0.00000 -0.01688 -0.01722 2.34181 A23 1.90607 -0.00233 0.00000 -0.00286 -0.00363 1.90244 A24 2.02439 0.00357 0.00000 0.00441 0.00479 2.02918 A25 2.35273 -0.00124 0.00000 -0.00155 -0.00117 2.35156 A26 2.09082 -0.00013 0.00000 -0.00088 -0.00118 2.08964 A27 1.86032 0.00044 0.00000 0.00072 -0.00224 1.85808 A28 1.79401 0.00151 0.00000 0.01876 0.01786 1.81186 A29 2.20661 -0.00071 0.00000 0.00493 0.00810 2.21471 A30 1.59874 -0.00276 0.00000 -0.09974 -0.09991 1.49883 A31 1.80505 0.00235 0.00000 0.08256 0.08248 1.88753 A32 1.86949 -0.00042 0.00000 0.00015 0.00061 1.87010 A33 2.11833 0.00055 0.00000 -0.00324 -0.00513 2.11320 A34 1.63780 0.00229 0.00000 0.05946 0.05962 1.69742 A35 2.19261 -0.00073 0.00000 -0.00499 -0.00383 2.18878 A36 1.93070 -0.00155 0.00000 -0.07490 -0.07522 1.85549 A37 1.57575 0.00077 0.00000 0.03376 0.03370 1.60945 A38 2.12227 -0.00109 0.00000 -0.00976 -0.00975 2.11253 A39 1.65905 0.00067 0.00000 0.01158 0.01066 1.66971 A40 2.08760 0.00038 0.00000 0.00107 0.00179 2.08939 A41 1.62834 -0.00052 0.00000 0.01692 0.01746 1.64580 A42 2.01833 0.00067 0.00000 -0.00014 -0.00120 2.01713 A43 1.73629 -0.00011 0.00000 -0.00406 -0.00363 1.73265 A44 2.05161 0.00033 0.00000 0.01656 0.01649 2.06810 A45 1.73296 0.00100 0.00000 -0.02024 -0.02143 1.71153 A46 2.09360 -0.00094 0.00000 0.00014 0.00076 2.09436 A47 1.68494 -0.00158 0.00000 -0.01397 -0.01310 1.67184 A48 2.04779 0.00037 0.00000 -0.00862 -0.00934 2.03846 A49 1.69185 0.00110 0.00000 0.01577 0.01631 1.70816 D1 -0.04876 0.00007 0.00000 0.05066 0.05055 0.00179 D2 -3.01389 -0.00003 0.00000 0.03816 0.03803 -2.97586 D3 2.92282 0.00032 0.00000 0.03263 0.03248 2.95530 D4 -0.04231 0.00022 0.00000 0.02012 0.01996 -0.02234 D5 -2.76000 -0.00014 0.00000 -0.01998 -0.02013 -2.78013 D6 1.82986 0.00023 0.00000 -0.04574 -0.04575 1.78411 D7 0.01617 -0.00013 0.00000 -0.04826 -0.04841 -0.03224 D8 0.55142 -0.00034 0.00000 -0.00154 -0.00161 0.54982 D9 -1.14190 0.00003 0.00000 -0.02729 -0.02723 -1.16913 D10 -2.95559 -0.00034 0.00000 -0.02982 -0.02989 -2.98548 D11 -0.64871 0.00031 0.00000 0.01192 0.01181 -0.63691 D12 1.13929 -0.00087 0.00000 -0.01119 -0.01137 1.12792 D13 2.94783 0.00079 0.00000 -0.00511 -0.00523 2.94260 D14 2.67109 0.00002 0.00000 -0.00165 -0.00169 2.66940 D15 -1.82409 -0.00116 0.00000 -0.02475 -0.02487 -1.84896 D16 -0.01555 0.00050 0.00000 -0.01868 -0.01873 -0.03428 D17 1.70148 -0.00003 0.00000 0.07659 0.07676 1.77824 D18 -0.32802 0.00016 0.00000 0.08016 0.08025 -0.24776 D19 -2.47125 0.00035 0.00000 0.07648 0.07699 -2.39426 D20 -0.34420 0.00027 0.00000 0.08253 0.08247 -0.26172 D21 -2.37369 0.00047 0.00000 0.08610 0.08597 -2.28773 D22 1.76626 0.00066 0.00000 0.08242 0.08270 1.84896 D23 -2.41927 0.00006 0.00000 0.08295 0.08283 -2.33644 D24 1.83442 0.00026 0.00000 0.08651 0.08633 1.92075 D25 -0.30881 0.00044 0.00000 0.08284 0.08306 -0.22575 D26 2.96476 0.00039 0.00000 -0.05768 -0.05806 2.90670 D27 1.14841 0.00005 0.00000 -0.03051 -0.02967 1.11874 D28 -0.61973 -0.00042 0.00000 -0.03902 -0.03918 -0.65891 D29 -1.28358 0.00017 0.00000 -0.06538 -0.06555 -1.34912 D30 -3.09992 -0.00018 0.00000 -0.03821 -0.03715 -3.13707 D31 1.41512 -0.00065 0.00000 -0.04671 -0.04667 1.36846 D32 0.80848 0.00054 0.00000 -0.06347 -0.06325 0.74523 D33 -1.00787 0.00020 0.00000 -0.03630 -0.03486 -1.04272 D34 -2.77601 -0.00027 0.00000 -0.04480 -0.04437 -2.82038 D35 -0.33662 -0.00091 0.00000 -0.05571 -0.05586 -0.39248 D36 1.37372 -0.00059 0.00000 -0.03277 -0.03390 1.33981 D37 -3.12639 -0.00087 0.00000 -0.02883 -0.02937 3.12742 D38 1.78324 -0.00057 0.00000 -0.05683 -0.05651 1.72673 D39 -2.78961 -0.00026 0.00000 -0.03389 -0.03455 -2.82416 D40 -1.00653 -0.00053 0.00000 -0.02994 -0.03002 -1.03655 D41 -2.48125 -0.00050 0.00000 -0.05753 -0.05716 -2.53840 D42 -0.77090 -0.00019 0.00000 -0.03459 -0.03520 -0.80610 D43 1.01217 -0.00047 0.00000 -0.03065 -0.03067 0.98151 D44 -0.03134 0.00079 0.00000 0.04889 0.04856 0.01721 D45 3.10572 0.00130 0.00000 0.07229 0.07193 -3.10553 D46 -0.02816 -0.00037 0.00000 -0.00249 -0.00207 -0.03023 D47 3.11494 -0.00064 0.00000 -0.00005 0.00027 3.11521 D48 -2.57542 -0.00001 0.00000 -0.08774 -0.08882 -2.66424 D49 0.08096 -0.00093 0.00000 -0.07775 -0.07802 0.00294 D50 1.97325 0.00239 0.00000 0.02036 0.01975 1.99300 D51 0.57193 -0.00066 0.00000 -0.11765 -0.11817 0.45376 D52 -3.05487 -0.00158 0.00000 -0.10766 -0.10737 3.12094 D53 -1.16258 0.00174 0.00000 -0.00955 -0.00960 -1.17218 D54 0.07966 -0.00036 0.00000 -0.04721 -0.04741 0.03226 D55 2.77389 -0.00182 0.00000 -0.06482 -0.06477 2.70912 D56 -1.89175 0.00054 0.00000 0.01103 0.01100 -1.88076 D57 -3.06384 -0.00002 0.00000 -0.05030 -0.05035 -3.11419 D58 -0.36961 -0.00148 0.00000 -0.06790 -0.06771 -0.43733 D59 1.24792 0.00088 0.00000 0.00794 0.00805 1.25598 D60 -0.09496 0.00071 0.00000 0.07450 0.07410 -0.02086 D61 -2.76485 0.00182 0.00000 0.09241 0.09278 -2.67207 D62 1.66772 0.00252 0.00000 0.11317 0.11224 1.77996 D63 2.51952 -0.00003 0.00000 0.08313 0.08221 2.60173 D64 -0.15037 0.00108 0.00000 0.10103 0.10088 -0.04948 D65 -2.00098 0.00178 0.00000 0.12179 0.12034 -1.88064 D66 -1.97942 -0.00203 0.00000 0.02138 0.02077 -1.95865 D67 1.63387 -0.00092 0.00000 0.03928 0.03945 1.67332 D68 -0.21674 -0.00021 0.00000 0.06004 0.05890 -0.15784 D69 -0.75100 -0.00119 0.00000 -0.07067 -0.07182 -0.82282 D70 -2.88271 -0.00010 0.00000 -0.06461 -0.06605 -2.94876 D71 1.36394 -0.00065 0.00000 -0.06751 -0.06806 1.29588 D72 -2.86406 -0.00054 0.00000 -0.04483 -0.04651 -2.91058 D73 1.28741 0.00055 0.00000 -0.03877 -0.04075 1.24666 D74 -0.74913 0.00000 0.00000 -0.04167 -0.04275 -0.79188 D75 1.18287 0.00058 0.00000 -0.03596 -0.03682 1.14605 D76 -0.94884 0.00168 0.00000 -0.02990 -0.03105 -0.97989 D77 -2.98538 0.00112 0.00000 -0.03280 -0.03306 -3.01844 D78 1.11308 -0.00160 0.00000 -0.05859 -0.05943 1.05365 D79 -3.08668 -0.00144 0.00000 -0.04946 -0.05002 -3.13669 D80 -1.01582 -0.00116 0.00000 -0.05801 -0.05915 -1.07498 D81 -0.80503 -0.00180 0.00000 -0.06844 -0.06643 -0.87146 D82 1.27840 -0.00164 0.00000 -0.05931 -0.05702 1.22138 D83 -2.93393 -0.00136 0.00000 -0.06786 -0.06616 -3.00009 D84 -3.05001 -0.00089 0.00000 -0.05629 -0.05522 -3.10523 D85 -0.96658 -0.00072 0.00000 -0.04716 -0.04581 -1.01239 D86 1.10428 -0.00044 0.00000 -0.05571 -0.05495 1.04932 Item Value Threshold Converged? Maximum Force 0.012688 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.268002 0.001800 NO RMS Displacement 0.063005 0.001200 NO Predicted change in Energy=-5.921932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357820 0.238673 1.050182 2 1 0 -2.496700 0.906209 1.914846 3 6 0 -2.510173 -1.142742 1.193458 4 1 0 -2.771841 -1.579577 2.169347 5 6 0 -2.369294 -1.458600 -1.261935 6 1 0 -1.805231 -2.076226 -2.008734 7 1 0 -3.464304 -1.605033 -1.478800 8 6 0 -2.021298 0.012002 -1.432187 9 1 0 -2.852786 0.527129 -1.987205 10 1 0 -1.104908 0.111103 -2.074508 11 8 0 0.526884 -0.873350 2.367329 12 6 0 0.443011 0.280495 1.584005 13 6 0 0.298640 -1.984497 1.520994 14 6 0 0.124629 -0.090712 0.174769 15 1 0 0.445874 0.560441 -0.643561 16 6 0 0.018426 -1.495918 0.146163 17 1 0 0.205521 -2.128191 -0.727038 18 8 0 0.655984 1.337379 2.158674 19 8 0 0.365018 -3.085696 2.045082 20 6 0 -1.808252 0.724448 -0.139282 21 1 0 -1.540004 1.791178 -0.222021 22 6 0 -2.126598 -1.951100 0.122334 23 1 0 -2.050642 -3.044029 0.255389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101153 0.000000 3 C 1.397157 2.172276 0.000000 4 H 2.174851 2.513882 1.100751 0.000000 5 C 2.868231 3.962385 2.479631 3.456931 0.000000 6 H 3.875703 4.976699 3.409160 4.317101 1.121311 7 H 3.319534 4.331215 2.874899 3.713371 1.125842 8 C 2.515309 3.496891 2.909716 4.008427 1.520776 9 H 3.090941 3.936560 3.608666 4.660653 2.168617 10 H 3.368938 4.299328 3.771804 4.862856 2.173227 11 O 3.360504 3.537461 3.267149 3.379281 4.679949 12 C 2.851556 3.023719 3.301428 3.760022 4.362670 13 C 3.495844 4.040448 2.950468 3.164202 3.890904 14 C 2.652808 3.300467 3.014412 3.818979 3.186674 15 H 3.291352 3.914556 3.874751 4.779730 3.519103 16 C 3.077759 3.901835 2.759597 3.447588 2.772244 17 H 3.915516 4.846559 3.469065 4.189834 2.713695 18 O 3.393954 3.191360 4.136085 4.500970 5.354472 19 O 4.410793 4.913420 3.573102 3.481913 4.589146 20 C 1.397435 2.174038 2.399019 3.401000 2.518099 21 H 2.167394 2.502927 3.398926 4.312546 3.511439 22 C 2.389449 3.393271 1.395665 2.178217 1.489181 23 H 3.391487 4.307801 2.169340 2.515548 2.217520 6 7 8 9 10 6 H 0.000000 7 H 1.804266 0.000000 8 C 2.177106 2.167774 0.000000 9 H 2.806295 2.275642 1.124621 0.000000 10 H 2.297648 2.977708 1.123463 1.798826 0.000000 11 O 5.102510 5.590854 4.659764 5.687308 4.833405 12 C 4.849382 5.310659 3.904142 4.865866 3.976111 13 C 4.110191 4.827267 4.253164 5.342959 4.391938 14 C 3.526232 4.231773 2.682883 3.731066 2.571330 15 H 3.726015 4.547131 2.647576 3.561972 2.157414 16 C 2.882024 3.844713 2.987555 4.109481 2.962393 17 H 2.385073 3.782388 3.168026 4.241696 2.923583 18 O 5.922632 6.234242 4.671054 5.491473 4.745979 19 O 4.707700 5.410528 5.232747 6.298103 5.417677 20 C 3.367290 3.156470 1.491500 2.131855 2.148484 21 H 4.268431 4.100814 2.204906 2.537142 2.538437 22 C 2.158793 2.114911 2.506271 3.334535 3.181611 23 H 2.474495 2.660180 3.491146 4.292532 4.034563 11 12 13 14 15 11 O 0.000000 12 C 1.397136 0.000000 13 C 1.415283 2.270462 0.000000 14 C 2.362552 1.491679 2.330027 0.000000 15 H 3.335833 2.245090 3.344202 1.094012 0.000000 16 C 2.362139 2.324501 1.485729 1.409505 2.243879 17 H 3.354551 3.346504 2.254544 2.229601 2.700645 18 O 2.224303 1.221723 3.401351 2.501531 2.915527 19 O 2.241544 3.398516 1.221357 3.539179 4.530966 20 C 3.780068 2.869669 3.812334 2.121118 2.315660 21 H 4.251643 3.078351 4.546914 2.543610 2.374051 22 C 3.639027 3.703969 2.799847 2.920927 3.675874 23 H 3.976907 4.363025 2.871149 3.668840 4.475815 16 17 18 19 20 16 C 0.000000 17 H 1.094190 0.000000 18 O 3.533307 4.532155 0.000000 19 O 2.500682 2.937159 4.434090 0.000000 20 C 2.889335 3.540945 3.424725 4.900178 0.000000 21 H 3.656400 4.320110 3.270475 5.705503 1.103048 22 C 2.192917 2.488287 4.764823 3.345507 2.707092 23 H 2.586430 2.625680 5.490452 3.006685 3.796833 21 22 23 21 H 0.000000 22 C 3.803593 0.000000 23 H 4.885479 1.103616 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 -0.892821 0.862464 1.352661 2 1 0 -0.427592 1.531079 2.093642 3 6 0 -0.815013 -0.524053 1.506172 4 1 0 -0.290607 -0.964008 2.368200 5 6 0 -2.414569 -0.865643 -0.357509 6 1 0 -2.497977 -1.451946 -1.309679 7 1 0 -3.336094 -1.094174 0.247541 8 6 0 -2.377668 0.623572 -0.663508 9 1 0 -3.389672 1.068797 -0.457608 10 1 0 -2.181875 0.779100 -1.758791 11 8 0 2.150184 -0.018006 0.231108 12 6 0 1.470323 1.114875 -0.223159 13 6 0 1.464257 -1.155315 -0.257829 14 6 0 0.280147 0.700525 -1.021220 15 1 0 -0.104874 1.360885 -1.803874 16 6 0 0.271895 -0.708953 -1.023614 17 1 0 -0.167212 -1.339040 -1.802991 18 8 0 1.958528 2.192893 0.080384 19 8 0 1.946875 -2.240845 0.025748 20 6 0 -1.365069 1.368862 0.138837 21 1 0 -1.298510 2.450848 -0.065100 22 6 0 -1.242038 -1.318489 0.441090 23 1 0 -1.026940 -2.400938 0.439203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601003 0.8575387 0.6523028 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 468.8046004339 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.011593 0.005456 0.003274 Ang= -1.52 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) = -0.497240159743E-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 0.000006832 -0.001346355 -0.000941268 2 1 -0.001010591 0.000091930 -0.000651711 3 6 0.002066303 0.001390923 -0.000527282 4 1 0.000571261 0.000239497 -0.000387032 5 6 0.002130367 0.000030894 0.000040631 6 1 0.000519968 -0.000009628 0.000409570 7 1 -0.000293212 -0.000582511 -0.000536052 8 6 -0.001526134 0.000904699 -0.001456480 9 1 -0.000647710 0.000130363 0.000345260 10 1 -0.000390499 0.000506375 -0.000711027 11 8 0.000214574 -0.009580565 0.000695727 12 6 0.001248502 0.009290729 -0.001278886 13 6 -0.001613768 -0.002327942 0.001929508 14 6 0.000909671 0.002582256 -0.000365598 15 1 0.003300192 -0.001326765 -0.000375638 16 6 -0.003357314 -0.001130507 -0.001274823 17 1 -0.002965169 -0.000050937 0.001556388 18 8 -0.000439057 0.001017452 -0.000275083 19 8 0.000293562 0.002756456 -0.000386516 20 6 -0.000437919 -0.000762797 0.002765549 21 1 0.000033568 0.000021013 0.000600379 22 6 0.000823412 -0.003030403 0.001159032 23 1 0.000563162 0.001185825 -0.000334647 ------------------------------------------------------------------- Cartesian Forces: Max 0.009580565 RMS 0.002064015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007674884 RMS 0.001124044 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 --- -0.08022 -0.00118 0.00428 0.00851 0.01001 Eigenvalues --- 0.01140 0.01199 0.01249 0.01788 0.01994 Eigenvalues --- 0.02098 0.02566 0.02678 0.02921 0.03032 Eigenvalues --- 0.03387 0.03568 0.03836 0.04050 0.04169 Eigenvalues --- 0.04382 0.04500 0.04695 0.04898 0.05620 Eigenvalues --- 0.06127 0.06656 0.07328 0.08019 0.08083 Eigenvalues --- 0.08424 0.09479 0.09674 0.10221 0.10595 Eigenvalues --- 0.12303 0.13329 0.15729 0.16798 0.21451 Eigenvalues --- 0.23843 0.28413 0.33874 0.34366 0.35645 Eigenvalues --- 0.37023 0.40028 0.40116 0.40203 0.40592 Eigenvalues --- 0.40715 0.41253 0.41325 0.42506 0.43660 Eigenvalues --- 0.45735 0.49556 0.53216 0.57700 0.64227 Eigenvalues --- 0.77447 0.94295 1.00349 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59664 0.57040 -0.15312 0.14366 -0.13348 D35 D11 D8 D14 D32 1 0.12113 0.11813 -0.11781 0.11736 -0.10943 RFO step: Lambda0=3.301760713D-05 Lambda=-3.79437431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11064657 RMS(Int)= 0.00519496 Iteration 2 RMS(Cart)= 0.00717370 RMS(Int)= 0.00155684 Iteration 3 RMS(Cart)= 0.00002106 RMS(Int)= 0.00155675 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00155675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08088 -0.00033 0.00000 -0.00087 -0.00087 2.08001 R2 2.64024 -0.00080 0.00000 -0.00865 -0.01046 2.62978 R3 2.64077 -0.00101 0.00000 -0.00558 -0.00630 2.63447 R4 2.08012 -0.00057 0.00000 -0.00012 -0.00012 2.08000 R5 2.63742 -0.00076 0.00000 -0.01346 -0.01445 2.62297 R6 2.11897 -0.00001 0.00000 0.00173 0.00173 2.12070 R7 2.12753 0.00046 0.00000 0.00128 0.00128 2.12881 R8 2.87385 0.00081 0.00000 0.00968 0.01185 2.88570 R9 2.81414 0.00025 0.00000 0.00163 0.00221 2.81635 R10 2.12523 0.00037 0.00000 0.00445 0.00445 2.12967 R11 2.12304 0.00013 0.00000 -0.00113 -0.00113 2.12191 R12 2.81853 0.00134 0.00000 -0.00421 -0.00307 2.81546 R13 2.64020 0.00767 0.00000 0.05224 0.05292 2.69312 R14 2.67450 -0.00208 0.00000 -0.00670 -0.00616 2.66834 R15 2.81887 0.00122 0.00000 -0.01437 -0.01447 2.80439 R16 2.30872 0.00067 0.00000 -0.00353 -0.00353 2.30519 R17 2.80762 0.00040 0.00000 0.00378 0.00344 2.81106 R18 2.30803 -0.00264 0.00000 -0.00127 -0.00127 2.30676 R19 2.06738 0.00046 0.00000 -0.00077 -0.00077 2.06661 R20 2.66358 0.00310 0.00000 -0.00286 -0.00397 2.65961 R21 4.00833 0.00196 0.00000 0.12034 0.12007 4.12840 R22 2.06772 -0.00172 0.00000 -0.00391 -0.00391 2.06381 R23 4.14401 -0.00469 0.00000 -0.09777 -0.09771 4.04630 R24 2.08446 -0.00002 0.00000 0.00069 0.00069 2.08515 R25 2.08553 -0.00118 0.00000 -0.00179 -0.00179 2.08374 A1 2.10030 -0.00005 0.00000 -0.00042 -0.00041 2.09989 A2 2.10278 -0.00034 0.00000 0.00185 0.00217 2.10494 A3 2.06448 0.00044 0.00000 -0.00046 -0.00096 2.06353 A4 2.10507 -0.00032 0.00000 -0.00547 -0.00525 2.09983 A5 2.05330 0.00062 0.00000 0.01088 0.01011 2.06341 A6 2.11284 -0.00026 0.00000 -0.00631 -0.00596 2.10688 A7 1.86433 0.00003 0.00000 0.00027 -0.00058 1.86375 A8 1.92087 0.00010 0.00000 -0.00188 -0.00029 1.92058 A9 1.93365 -0.00007 0.00000 -0.01183 -0.01012 1.92353 A10 1.90368 -0.00007 0.00000 -0.00161 0.00005 1.90373 A11 1.86978 -0.00036 0.00000 0.00153 0.00315 1.87293 A12 1.96772 0.00034 0.00000 0.01310 0.00756 1.97528 A13 1.90604 0.00023 0.00000 -0.00153 0.00013 1.90617 A14 1.91342 0.00020 0.00000 0.00382 0.00486 1.91828 A15 1.97964 -0.00049 0.00000 0.00533 0.00038 1.98002 A16 1.85512 -0.00016 0.00000 -0.00541 -0.00605 1.84907 A17 1.89085 0.00022 0.00000 -0.01903 -0.01764 1.87321 A18 1.91448 0.00002 0.00000 0.01575 0.01728 1.93176 A19 1.87909 0.00159 0.00000 0.00629 0.00646 1.88555 A20 1.91450 -0.00325 0.00000 -0.02393 -0.02449 1.89000 A21 2.02667 0.00256 0.00000 0.00896 0.00922 2.03589 A22 2.34181 0.00070 0.00000 0.01519 0.01544 2.35724 A23 1.90244 0.00041 0.00000 -0.00165 -0.00256 1.89988 A24 2.02918 -0.00125 0.00000 0.00465 0.00510 2.03428 A25 2.35156 0.00085 0.00000 -0.00299 -0.00253 2.34902 A26 2.08964 -0.00067 0.00000 0.01236 0.01283 2.10247 A27 1.85808 0.00110 0.00000 0.02101 0.02125 1.87933 A28 1.81186 0.00006 0.00000 -0.05180 -0.04948 1.76238 A29 2.21471 -0.00052 0.00000 -0.01130 -0.01288 2.20183 A30 1.49883 0.00246 0.00000 0.05087 0.05258 1.55141 A31 1.88753 -0.00267 0.00000 -0.04984 -0.05423 1.83330 A32 1.87010 0.00016 0.00000 -0.00126 -0.00061 1.86949 A33 2.11320 -0.00030 0.00000 -0.00933 -0.00919 2.10401 A34 1.69742 -0.00102 0.00000 0.02170 0.02260 1.72002 A35 2.18878 0.00039 0.00000 0.00270 0.00195 2.19074 A36 1.85549 0.00229 0.00000 0.06783 0.06389 1.91937 A37 1.60945 -0.00173 0.00000 -0.06598 -0.06427 1.54518 A38 2.11253 -0.00037 0.00000 -0.00558 -0.00629 2.10624 A39 1.66971 -0.00035 0.00000 0.02018 0.02088 1.69059 A40 2.08939 0.00030 0.00000 -0.00847 -0.00954 2.07985 A41 1.64580 0.00079 0.00000 -0.00448 -0.00743 1.63837 A42 2.01713 -0.00010 0.00000 0.01045 0.01240 2.02952 A43 1.73265 0.00002 0.00000 -0.00700 -0.00517 1.72749 A44 2.06810 -0.00030 0.00000 0.02912 0.02786 2.09596 A45 1.71153 -0.00065 0.00000 -0.02382 -0.02258 1.68895 A46 2.09436 0.00057 0.00000 -0.00137 -0.00259 2.09178 A47 1.67184 0.00040 0.00000 -0.01284 -0.01569 1.65614 A48 2.03846 0.00000 0.00000 -0.01293 -0.01093 2.02753 A49 1.70816 -0.00038 0.00000 0.00229 0.00368 1.71184 D1 0.00179 -0.00040 0.00000 0.00958 0.00974 0.01153 D2 -2.97586 -0.00064 0.00000 0.01627 0.01754 -2.95832 D3 2.95530 -0.00015 0.00000 0.01563 0.01479 2.97009 D4 -0.02234 -0.00038 0.00000 0.02233 0.02259 0.00024 D5 -2.78013 0.00075 0.00000 0.02006 0.01905 -2.76109 D6 1.78411 0.00011 0.00000 0.01384 0.01613 1.80024 D7 -0.03224 0.00022 0.00000 0.01179 0.01191 -0.02033 D8 0.54982 0.00046 0.00000 0.01425 0.01427 0.56409 D9 -1.16913 -0.00017 0.00000 0.00804 0.01136 -1.15777 D10 -2.98548 -0.00006 0.00000 0.00598 0.00714 -2.97834 D11 -0.63691 0.00053 0.00000 0.04011 0.04052 -0.59638 D12 1.12792 0.00054 0.00000 0.01861 0.01528 1.14320 D13 2.94260 -0.00015 0.00000 0.00592 0.00485 2.94745 D14 2.66940 0.00030 0.00000 0.04674 0.04828 2.71768 D15 -1.84896 0.00031 0.00000 0.02525 0.02304 -1.82592 D16 -0.03428 -0.00039 0.00000 0.01256 0.01261 -0.02167 D17 1.77824 0.00033 0.00000 0.19782 0.19860 1.97684 D18 -0.24776 0.00028 0.00000 0.20304 0.20306 -0.04470 D19 -2.39426 0.00045 0.00000 0.17597 0.17650 -2.21777 D20 -0.26172 0.00028 0.00000 0.19951 0.19943 -0.06230 D21 -2.28773 0.00023 0.00000 0.20473 0.20389 -2.08384 D22 1.84896 0.00040 0.00000 0.17766 0.17732 2.02628 D23 -2.33644 0.00056 0.00000 0.19048 0.19066 -2.14578 D24 1.92075 0.00051 0.00000 0.19570 0.19512 2.11587 D25 -0.22575 0.00068 0.00000 0.16863 0.16856 -0.05720 D26 2.90670 -0.00057 0.00000 -0.14588 -0.14683 2.75986 D27 1.11874 0.00002 0.00000 -0.11734 -0.11708 1.00167 D28 -0.65891 0.00024 0.00000 -0.11033 -0.11080 -0.76971 D29 -1.34912 -0.00078 0.00000 -0.15095 -0.15107 -1.50019 D30 -3.13707 -0.00019 0.00000 -0.12241 -0.12131 3.02480 D31 1.36846 0.00003 0.00000 -0.11540 -0.11504 1.25342 D32 0.74523 -0.00089 0.00000 -0.14410 -0.14432 0.60091 D33 -1.04272 -0.00030 0.00000 -0.11556 -0.11456 -1.15728 D34 -2.82038 -0.00008 0.00000 -0.10855 -0.10829 -2.92867 D35 -0.39248 -0.00049 0.00000 -0.11452 -0.11453 -0.50701 D36 1.33981 -0.00048 0.00000 -0.09447 -0.09563 1.24419 D37 3.12742 -0.00007 0.00000 -0.10270 -0.10305 3.02438 D38 1.72673 -0.00036 0.00000 -0.12651 -0.12646 1.60027 D39 -2.82416 -0.00036 0.00000 -0.10645 -0.10757 -2.93172 D40 -1.03655 0.00005 0.00000 -0.11468 -0.11499 -1.15153 D41 -2.53840 -0.00042 0.00000 -0.13504 -0.13437 -2.67277 D42 -0.80610 -0.00041 0.00000 -0.11498 -0.11547 -0.92157 D43 0.98151 0.00000 0.00000 -0.12322 -0.12289 0.85862 D44 0.01721 -0.00038 0.00000 0.01499 0.01397 0.03118 D45 -3.10553 -0.00069 0.00000 0.00505 0.00391 -3.10162 D46 -0.03023 0.00020 0.00000 0.00181 0.00248 -0.02775 D47 3.11521 -0.00023 0.00000 -0.00098 0.00021 3.11541 D48 -2.66424 0.00066 0.00000 -0.06293 -0.06278 -2.72702 D49 0.00294 0.00041 0.00000 -0.02660 -0.02580 -0.02286 D50 1.99300 -0.00210 0.00000 -0.09629 -0.09893 1.89407 D51 0.45376 0.00106 0.00000 -0.05073 -0.05031 0.40345 D52 3.12094 0.00081 0.00000 -0.01440 -0.01333 3.10761 D53 -1.17218 -0.00170 0.00000 -0.08409 -0.08646 -1.25865 D54 0.03226 0.00003 0.00000 -0.01871 -0.01882 0.01344 D55 2.70912 0.00065 0.00000 -0.03284 -0.03270 2.67641 D56 -1.88076 -0.00209 0.00000 -0.09941 -0.09652 -1.97728 D57 -3.11419 0.00058 0.00000 -0.01517 -0.01594 -3.13013 D58 -0.43733 0.00120 0.00000 -0.02930 -0.02982 -0.46715 D59 1.25598 -0.00155 0.00000 -0.09587 -0.09364 1.16234 D60 -0.02086 -0.00024 0.00000 0.02658 0.02662 0.00576 D61 -2.67207 -0.00066 0.00000 0.04565 0.04523 -2.62684 D62 1.77996 -0.00043 0.00000 0.07636 0.07769 1.85765 D63 2.60173 -0.00052 0.00000 0.07587 0.07637 2.67810 D64 -0.04948 -0.00093 0.00000 0.09494 0.09498 0.04550 D65 -1.88064 -0.00071 0.00000 0.12565 0.12744 -1.75320 D66 -1.95865 0.00035 0.00000 0.09801 0.09669 -1.86196 D67 1.67332 -0.00006 0.00000 0.11708 0.11530 1.78862 D68 -0.15784 0.00016 0.00000 0.14779 0.14776 -0.01007 D69 -0.82282 -0.00085 0.00000 -0.11837 -0.11824 -0.94106 D70 -2.94876 -0.00054 0.00000 -0.11500 -0.11373 -3.06249 D71 1.29588 -0.00062 0.00000 -0.12357 -0.12399 1.17189 D72 -2.91058 -0.00076 0.00000 -0.14048 -0.13968 -3.05026 D73 1.24666 -0.00045 0.00000 -0.13710 -0.13516 1.11150 D74 -0.79188 -0.00053 0.00000 -0.14568 -0.14543 -0.93731 D75 1.14605 -0.00065 0.00000 -0.13863 -0.13470 1.01135 D76 -0.97989 -0.00035 0.00000 -0.13525 -0.13019 -1.11008 D77 -3.01844 -0.00042 0.00000 -0.14383 -0.14045 3.12429 D78 1.05365 0.00070 0.00000 -0.09739 -0.09810 0.95555 D79 -3.13669 0.00035 0.00000 -0.07499 -0.07695 3.06954 D80 -1.07498 0.00036 0.00000 -0.09055 -0.09076 -1.16573 D81 -0.87146 0.00034 0.00000 -0.12038 -0.12414 -0.99560 D82 1.22138 -0.00001 0.00000 -0.09799 -0.10299 1.11839 D83 -3.00009 0.00000 0.00000 -0.11355 -0.11680 -3.11689 D84 -3.10523 -0.00003 0.00000 -0.11563 -0.11603 3.06192 D85 -1.01239 -0.00037 0.00000 -0.09323 -0.09489 -1.10728 D86 1.04932 -0.00036 0.00000 -0.10879 -0.10869 0.94063 Item Value Threshold Converged? Maximum Force 0.007675 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.397693 0.001800 NO RMS Displacement 0.110479 0.001200 NO Predicted change in Energy=-3.842178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359191 0.185696 1.087049 2 1 0 -2.490053 0.813861 1.981369 3 6 0 -2.513822 -1.194842 1.169591 4 1 0 -2.778794 -1.667866 2.127482 5 6 0 -2.289109 -1.438134 -1.302711 6 1 0 -1.594781 -1.971525 -2.004705 7 1 0 -3.337690 -1.683363 -1.633447 8 6 0 -2.074906 0.070637 -1.400660 9 1 0 -2.996125 0.548292 -1.840288 10 1 0 -1.240120 0.292549 -2.118096 11 8 0 0.522882 -0.787519 2.366586 12 6 0 0.542713 0.331570 1.484390 13 6 0 0.199507 -1.934979 1.609901 14 6 0 0.173694 -0.139403 0.126330 15 1 0 0.485305 0.422043 -0.758909 16 6 0 -0.032869 -1.529740 0.197605 17 1 0 0.130880 -2.238140 -0.617309 18 8 0 0.850104 1.406869 1.971513 19 8 0 0.167708 -2.995560 2.213419 20 6 0 -1.823614 0.720454 -0.083722 21 1 0 -1.549181 1.788860 -0.110509 22 6 0 -2.126176 -1.964999 0.081849 23 1 0 -2.062223 -3.061377 0.180573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100693 0.000000 3 C 1.391621 2.166665 0.000000 4 H 2.166624 2.502737 1.100689 0.000000 5 C 2.890101 3.987110 2.494387 3.472577 0.000000 6 H 3.846669 4.944559 3.394705 4.309183 1.122226 7 H 3.442664 4.474541 2.962167 3.802262 1.126519 8 C 2.506542 3.487528 2.898323 3.995702 1.527045 9 H 3.017692 3.864156 3.511482 4.549922 2.175948 10 H 3.396570 4.317373 3.826687 4.922974 2.181855 11 O 3.300107 3.433742 3.289420 3.425382 4.668440 12 C 2.932612 3.110830 3.430954 3.929850 4.349598 13 C 3.364160 3.863656 2.846723 3.034718 3.863079 14 C 2.728402 3.383109 3.070031 3.880463 3.129578 15 H 3.399203 4.063914 3.915124 4.832527 3.384280 16 C 3.024170 3.835627 2.685525 3.359108 2.711081 17 H 3.870435 4.789272 3.357965 4.040457 2.639344 18 O 3.545859 3.392404 4.327584 4.758910 5.354367 19 O 4.215960 4.650723 3.394520 3.232959 4.563408 20 C 1.394099 2.171972 2.390720 3.392030 2.522325 21 H 2.158795 2.492352 3.386985 4.297616 3.518853 22 C 2.385416 3.385653 1.388018 2.167675 1.490349 23 H 3.384282 4.294575 2.160104 2.499160 2.210549 6 7 8 9 10 6 H 0.000000 7 H 1.805159 0.000000 8 C 2.183074 2.173782 0.000000 9 H 2.887953 2.267098 1.126975 0.000000 10 H 2.294487 2.922141 1.122865 1.796144 0.000000 11 O 4.999455 5.630880 4.655864 5.644961 4.938329 12 C 4.695414 5.370139 3.904297 4.860435 4.019692 13 C 4.035614 4.805661 4.273046 5.318130 4.575190 14 C 3.320464 4.220242 2.726172 3.793186 2.687545 15 H 3.407041 4.451161 2.662708 3.647694 2.200284 16 C 2.735857 3.781295 3.047223 4.153566 3.184440 17 H 2.230215 3.656677 3.287793 4.363261 3.245981 18 O 5.762058 6.331105 4.659694 5.482742 4.726061 19 O 4.684824 5.367313 5.243323 6.245099 5.617442 20 C 3.315010 3.236110 1.489878 2.118949 2.159224 21 H 4.210765 4.192187 2.212050 2.573866 2.522869 22 C 2.153167 2.118803 2.518784 3.281472 3.274351 23 H 2.486306 2.610825 3.508556 4.240962 4.148319 11 12 13 14 15 11 O 0.000000 12 C 1.425139 0.000000 13 C 1.412022 2.295819 0.000000 14 C 2.358121 1.484021 2.329323 0.000000 15 H 3.351592 2.245857 3.353877 1.093604 0.000000 16 C 2.358862 2.334863 1.487548 1.407404 2.234475 17 H 3.340897 3.345169 2.248796 2.227001 2.687423 18 O 2.253552 1.219855 3.423739 2.500638 2.925434 19 O 2.241663 3.426646 1.220687 3.537458 4.540441 20 C 3.712686 2.865260 3.743354 2.184654 2.424054 21 H 4.131243 3.007228 4.459226 2.596649 2.535300 22 C 3.691069 3.790029 2.782920 2.936696 3.636575 23 H 4.078217 4.471881 2.902960 3.679701 4.416643 16 17 18 19 20 16 C 0.000000 17 H 1.092122 0.000000 18 O 3.542607 4.528286 0.000000 19 O 2.500473 2.930539 4.461566 0.000000 20 C 2.889513 3.585811 3.441500 4.801143 0.000000 21 H 3.661590 4.392742 3.199579 5.589188 1.103413 22 C 2.141211 2.378598 4.878378 3.296596 2.707511 23 H 2.542534 2.474678 5.626219 3.018176 3.798557 21 22 23 21 H 0.000000 22 C 3.802812 0.000000 23 H 4.885973 1.102669 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 -0.824946 0.675796 1.460889 2 1 0 -0.301509 1.192375 2.279843 3 6 0 -0.860498 -0.714666 1.416614 4 1 0 -0.374708 -1.308203 2.206069 5 6 0 -2.424312 -0.682612 -0.526431 6 1 0 -2.411540 -1.059984 -1.583228 7 1 0 -3.402312 -1.012435 -0.075014 8 6 0 -2.358530 0.842970 -0.514693 9 1 0 -3.330621 1.253110 -0.118592 10 1 0 -2.265590 1.229781 -1.564724 11 8 0 2.142745 -0.082695 0.232796 12 6 0 1.526393 1.113671 -0.236075 13 6 0 1.397136 -1.178435 -0.254265 14 6 0 0.319399 0.741307 -1.015068 15 1 0 -0.083377 1.420344 -1.771805 16 6 0 0.238953 -0.663681 -1.033008 17 1 0 -0.204464 -1.263707 -1.830555 18 8 0 2.073113 2.163152 0.060122 19 8 0 1.809457 -2.290542 0.034328 20 6 0 -1.266723 1.382677 0.343452 21 1 0 -1.102599 2.472839 0.297298 22 6 0 -1.333649 -1.322784 0.262095 23 1 0 -1.205131 -2.408900 0.121683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2518690 0.8621110 0.6524340 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 468.7138231408 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999079 -0.037104 -0.000509 0.021548 Ang= -4.92 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) = -0.506680173906E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 0.002254044 0.007335798 -0.002682060 2 1 -0.000826762 0.000418416 -0.000265802 3 6 -0.002335604 -0.002497562 0.005439868 4 1 -0.000095151 -0.000319843 0.000449098 5 6 -0.000484541 0.003370936 -0.000090176 6 1 -0.000350497 0.000310944 0.000026346 7 1 0.000563801 0.000085348 -0.000372238 8 6 -0.002103615 -0.001939846 -0.000246523 9 1 -0.000061023 -0.000770243 0.000274406 10 1 0.000194805 0.000055431 0.001032242 11 8 0.000976173 0.005894102 -0.006546067 12 6 -0.002027927 -0.010722923 0.006399209 13 6 0.001209675 0.005751570 0.003344725 14 6 -0.003025805 0.001133745 -0.002967618 15 1 -0.000407062 -0.000148135 0.000521836 16 6 0.004172968 -0.000987118 -0.000268844 17 1 0.000366467 -0.000981565 -0.000899087 18 8 -0.000522096 -0.002843171 0.000872177 19 8 0.000599818 0.000751791 0.000556999 20 6 0.000052021 0.002186253 0.001718786 21 1 0.001241948 -0.000939693 -0.000736145 22 6 0.000887439 -0.004699093 -0.005478144 23 1 -0.000279077 -0.000445142 -0.000082988 ------------------------------------------------------------------- Cartesian Forces: Max 0.010722923 RMS 0.002770299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010731674 RMS 0.001467253 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 --- -0.07993 0.00029 0.00439 0.00851 0.00996 Eigenvalues --- 0.01139 0.01200 0.01251 0.01788 0.01998 Eigenvalues --- 0.02097 0.02562 0.02675 0.02919 0.03025 Eigenvalues --- 0.03424 0.03568 0.03807 0.04052 0.04159 Eigenvalues --- 0.04374 0.04483 0.04678 0.04878 0.05700 Eigenvalues --- 0.06109 0.06648 0.07324 0.08004 0.08047 Eigenvalues --- 0.08408 0.09460 0.09679 0.10226 0.10637 Eigenvalues --- 0.12254 0.13247 0.15713 0.16679 0.21434 Eigenvalues --- 0.23940 0.28177 0.33657 0.34412 0.35513 Eigenvalues --- 0.36890 0.40022 0.40114 0.40187 0.40584 Eigenvalues --- 0.40713 0.41259 0.41323 0.42466 0.43630 Eigenvalues --- 0.45579 0.49548 0.52890 0.57517 0.64157 Eigenvalues --- 0.77074 0.94310 1.00346 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59684 0.57066 -0.15588 0.14312 -0.13084 D35 D11 D14 D8 D32 1 0.12058 0.11988 0.11901 -0.11715 -0.11048 RFO step: Lambda0=1.150633267D-06 Lambda=-2.35644053D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03859522 RMS(Int)= 0.00076246 Iteration 2 RMS(Cart)= 0.00094921 RMS(Int)= 0.00024873 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00024873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08001 0.00012 0.00000 0.00051 0.00051 2.08052 R2 2.62978 0.00536 0.00000 0.01662 0.01681 2.64660 R3 2.63447 -0.00266 0.00000 -0.01155 -0.01167 2.62280 R4 2.08000 0.00055 0.00000 -0.00064 -0.00064 2.07936 R5 2.62297 0.00547 0.00000 0.01778 0.01808 2.64106 R6 2.12070 -0.00038 0.00000 0.00049 0.00049 2.12119 R7 2.12881 -0.00043 0.00000 -0.00113 -0.00113 2.12769 R8 2.88570 -0.00095 0.00000 -0.01036 -0.01078 2.87492 R9 2.81635 0.00112 0.00000 -0.00289 -0.00307 2.81328 R10 2.12967 -0.00038 0.00000 -0.00013 -0.00013 2.12954 R11 2.12191 -0.00050 0.00000 -0.00177 -0.00177 2.12014 R12 2.81546 0.00050 0.00000 -0.00135 -0.00150 2.81396 R13 2.69312 -0.01073 0.00000 -0.04542 -0.04522 2.64790 R14 2.66834 -0.00422 0.00000 -0.02140 -0.02134 2.64699 R15 2.80439 0.00078 0.00000 0.01595 0.01603 2.82042 R16 2.30519 -0.00229 0.00000 0.00059 0.00059 2.30578 R17 2.81106 0.00157 0.00000 0.00542 0.00525 2.81631 R18 2.30676 -0.00039 0.00000 -0.00133 -0.00133 2.30544 R19 2.06661 -0.00061 0.00000 -0.00207 -0.00207 2.06454 R20 2.65961 -0.00136 0.00000 0.00047 0.00055 2.66016 R21 4.12840 -0.00050 0.00000 -0.01624 -0.01607 4.11233 R22 2.06381 0.00136 0.00000 0.00045 0.00045 2.06426 R23 4.04630 0.00262 0.00000 0.05260 0.05256 4.09886 R24 2.08515 -0.00058 0.00000 -0.00238 -0.00238 2.08277 R25 2.08374 0.00042 0.00000 -0.00103 -0.00103 2.08271 A1 2.09989 0.00001 0.00000 -0.00468 -0.00441 2.09548 A2 2.10494 -0.00029 0.00000 0.00374 0.00397 2.10892 A3 2.06353 0.00028 0.00000 0.00328 0.00267 2.06619 A4 2.09983 0.00075 0.00000 0.00131 0.00135 2.10118 A5 2.06341 -0.00136 0.00000 -0.00511 -0.00526 2.05814 A6 2.10688 0.00057 0.00000 0.00478 0.00487 2.11176 A7 1.86375 -0.00012 0.00000 -0.00221 -0.00232 1.86143 A8 1.92058 -0.00015 0.00000 -0.00470 -0.00464 1.91595 A9 1.92353 -0.00026 0.00000 -0.00708 -0.00668 1.91685 A10 1.90373 -0.00024 0.00000 0.00216 0.00252 1.90626 A11 1.87293 0.00050 0.00000 0.00312 0.00317 1.87610 A12 1.97528 0.00027 0.00000 0.00845 0.00765 1.98293 A13 1.90617 -0.00023 0.00000 -0.00521 -0.00494 1.90123 A14 1.91828 -0.00073 0.00000 0.00258 0.00276 1.92104 A15 1.98002 0.00146 0.00000 0.00411 0.00337 1.98339 A16 1.84907 0.00055 0.00000 0.00706 0.00695 1.85602 A17 1.87321 -0.00027 0.00000 -0.00445 -0.00411 1.86910 A18 1.93176 -0.00081 0.00000 -0.00409 -0.00398 1.92778 A19 1.88555 0.00019 0.00000 -0.00579 -0.00578 1.87976 A20 1.89000 0.00323 0.00000 0.02156 0.02156 1.91156 A21 2.03589 -0.00388 0.00000 -0.01858 -0.01860 2.01729 A22 2.35724 0.00065 0.00000 -0.00307 -0.00310 2.35415 A23 1.89988 0.00074 0.00000 0.01072 0.01038 1.91025 A24 2.03428 -0.00150 0.00000 -0.01375 -0.01359 2.02069 A25 2.34902 0.00075 0.00000 0.00304 0.00320 2.35222 A26 2.10247 0.00180 0.00000 0.00864 0.00843 2.11090 A27 1.87933 -0.00240 0.00000 -0.02061 -0.02071 1.85862 A28 1.76238 0.00021 0.00000 -0.02010 -0.01921 1.74317 A29 2.20183 0.00019 0.00000 0.00557 0.00581 2.20763 A30 1.55141 -0.00158 0.00000 -0.01657 -0.01695 1.53445 A31 1.83330 0.00264 0.00000 0.05187 0.05153 1.88484 A32 1.86949 -0.00176 0.00000 -0.00561 -0.00525 1.86424 A33 2.10401 0.00116 0.00000 -0.00544 -0.00561 2.09840 A34 1.72002 0.00204 0.00000 0.04270 0.04253 1.76255 A35 2.19074 0.00044 0.00000 0.01875 0.01844 2.20918 A36 1.91937 -0.00143 0.00000 -0.05196 -0.05186 1.86751 A37 1.54518 0.00008 0.00000 -0.00297 -0.00249 1.54269 A38 2.10624 0.00016 0.00000 -0.01542 -0.01553 2.09071 A39 1.69059 0.00062 0.00000 0.00751 0.00745 1.69804 A40 2.07985 -0.00052 0.00000 0.02117 0.02141 2.10126 A41 1.63837 -0.00116 0.00000 0.00641 0.00628 1.64465 A42 2.02952 0.00044 0.00000 -0.00135 -0.00145 2.02807 A43 1.72749 0.00032 0.00000 -0.02674 -0.02655 1.70094 A44 2.09596 -0.00117 0.00000 -0.00289 -0.00295 2.09301 A45 1.68895 0.00016 0.00000 0.00266 0.00235 1.69129 A46 2.09178 -0.00003 0.00000 0.00249 0.00255 2.09433 A47 1.65614 -0.00027 0.00000 0.00275 0.00283 1.65897 A48 2.02753 0.00115 0.00000 0.00109 0.00107 2.02860 A49 1.71184 0.00021 0.00000 -0.00735 -0.00709 1.70475 D1 0.01153 -0.00008 0.00000 -0.00990 -0.00998 0.00155 D2 -2.95832 0.00013 0.00000 -0.01677 -0.01684 -2.97516 D3 2.97009 -0.00008 0.00000 0.00481 0.00463 2.97472 D4 0.00024 0.00014 0.00000 -0.00206 -0.00223 -0.00199 D5 -2.76109 0.00015 0.00000 0.04384 0.04358 -2.71751 D6 1.80024 0.00111 0.00000 0.03488 0.03501 1.83525 D7 -0.02033 0.00049 0.00000 0.05612 0.05608 0.03575 D8 0.56409 0.00011 0.00000 0.03000 0.02977 0.59386 D9 -1.15777 0.00107 0.00000 0.02104 0.02120 -1.13657 D10 -2.97834 0.00046 0.00000 0.04229 0.04227 -2.93607 D11 -0.59638 0.00000 0.00000 0.01162 0.01157 -0.58481 D12 1.14320 -0.00047 0.00000 0.01584 0.01567 1.15888 D13 2.94745 -0.00013 0.00000 0.00945 0.00940 2.95686 D14 2.71768 0.00020 0.00000 0.00508 0.00504 2.72272 D15 -1.82592 -0.00027 0.00000 0.00930 0.00914 -1.81678 D16 -0.02167 0.00007 0.00000 0.00291 0.00287 -0.01880 D17 1.97684 -0.00038 0.00000 0.08170 0.08185 2.05868 D18 -0.04470 -0.00049 0.00000 0.07473 0.07476 0.03006 D19 -2.21777 0.00006 0.00000 0.07508 0.07537 -2.14240 D20 -0.06230 0.00000 0.00000 0.08580 0.08583 0.02354 D21 -2.08384 -0.00012 0.00000 0.07883 0.07875 -2.00509 D22 2.02628 0.00044 0.00000 0.07918 0.07935 2.10564 D23 -2.14578 -0.00064 0.00000 0.07501 0.07511 -2.07066 D24 2.11587 -0.00076 0.00000 0.06803 0.06803 2.18390 D25 -0.05720 -0.00020 0.00000 0.06839 0.06863 0.01144 D26 2.75986 -0.00016 0.00000 -0.05209 -0.05216 2.70770 D27 1.00167 0.00004 0.00000 -0.05630 -0.05604 0.94563 D28 -0.76971 -0.00028 0.00000 -0.04964 -0.04970 -0.81941 D29 -1.50019 -0.00017 0.00000 -0.05669 -0.05665 -1.55684 D30 3.02480 0.00004 0.00000 -0.06090 -0.06053 2.96427 D31 1.25342 -0.00028 0.00000 -0.05423 -0.05419 1.19923 D32 0.60091 0.00004 0.00000 -0.04670 -0.04655 0.55436 D33 -1.15728 0.00024 0.00000 -0.05092 -0.05043 -1.20771 D34 -2.92867 -0.00008 0.00000 -0.04425 -0.04409 -2.97276 D35 -0.50701 -0.00084 0.00000 -0.06739 -0.06738 -0.57439 D36 1.24419 -0.00080 0.00000 -0.05733 -0.05766 1.18653 D37 3.02438 -0.00096 0.00000 -0.08443 -0.08461 2.93977 D38 1.60027 -0.00041 0.00000 -0.07445 -0.07433 1.52594 D39 -2.93172 -0.00037 0.00000 -0.06439 -0.06460 -2.99633 D40 -1.15153 -0.00053 0.00000 -0.09149 -0.09155 -1.24309 D41 -2.67277 -0.00033 0.00000 -0.07069 -0.07045 -2.74321 D42 -0.92157 -0.00029 0.00000 -0.06063 -0.06072 -0.98230 D43 0.85862 -0.00046 0.00000 -0.08773 -0.08767 0.77095 D44 0.03118 -0.00007 0.00000 -0.00697 -0.00698 0.02420 D45 -3.10162 0.00052 0.00000 0.00199 0.00195 -3.09967 D46 -0.02775 0.00018 0.00000 0.01187 0.01184 -0.01591 D47 3.11541 0.00009 0.00000 0.00589 0.00593 3.12134 D48 -2.72702 0.00088 0.00000 0.01165 0.01157 -2.71545 D49 -0.02286 -0.00004 0.00000 -0.00071 -0.00065 -0.02351 D50 1.89407 0.00217 0.00000 0.04140 0.04144 1.93551 D51 0.40345 0.00010 0.00000 0.00024 0.00014 0.40359 D52 3.10761 -0.00082 0.00000 -0.01211 -0.01208 3.09553 D53 -1.25865 0.00140 0.00000 0.02999 0.03002 -1.22863 D54 0.01344 -0.00022 0.00000 -0.01232 -0.01229 0.00115 D55 2.67641 -0.00050 0.00000 0.00758 0.00746 2.68387 D56 -1.97728 0.00104 0.00000 0.02871 0.02884 -1.94844 D57 -3.13013 -0.00011 0.00000 -0.00483 -0.00481 -3.13493 D58 -0.46715 -0.00038 0.00000 0.01506 0.01494 -0.45222 D59 1.16234 0.00116 0.00000 0.03619 0.03632 1.19866 D60 0.00576 0.00010 0.00000 0.00749 0.00733 0.01309 D61 -2.62684 0.00019 0.00000 -0.00465 -0.00493 -2.63176 D62 1.85765 0.00101 0.00000 0.03169 0.03153 1.88918 D63 2.67810 -0.00043 0.00000 -0.00540 -0.00554 2.67256 D64 0.04550 -0.00034 0.00000 -0.01753 -0.01780 0.02770 D65 -1.75320 0.00048 0.00000 0.01880 0.01866 -1.73454 D66 -1.86196 -0.00032 0.00000 0.01616 0.01605 -1.84591 D67 1.78862 -0.00024 0.00000 0.00403 0.00379 1.79242 D68 -0.01007 0.00059 0.00000 0.04036 0.04025 0.03018 D69 -0.94106 0.00226 0.00000 -0.02169 -0.02168 -0.96274 D70 -3.06249 0.00221 0.00000 -0.00831 -0.00819 -3.07068 D71 1.17189 0.00195 0.00000 -0.00406 -0.00387 1.16802 D72 -3.05026 0.00074 0.00000 -0.02510 -0.02543 -3.07568 D73 1.11150 0.00069 0.00000 -0.01171 -0.01194 1.09956 D74 -0.93731 0.00044 0.00000 -0.00747 -0.00761 -0.94492 D75 1.01135 0.00058 0.00000 -0.03495 -0.03555 0.97580 D76 -1.11008 0.00053 0.00000 -0.02157 -0.02207 -1.13215 D77 3.12429 0.00027 0.00000 -0.01732 -0.01774 3.10655 D78 0.95555 -0.00136 0.00000 -0.03775 -0.03817 0.91739 D79 3.06954 -0.00258 0.00000 -0.03973 -0.04023 3.02932 D80 -1.16573 -0.00142 0.00000 -0.03930 -0.03976 -1.20549 D81 -0.99560 0.00011 0.00000 -0.03485 -0.03410 -1.02970 D82 1.11839 -0.00111 0.00000 -0.03683 -0.03616 1.08223 D83 -3.11689 0.00005 0.00000 -0.03640 -0.03569 3.13060 D84 3.06192 -0.00005 0.00000 -0.04120 -0.04133 3.02059 D85 -1.10728 -0.00127 0.00000 -0.04318 -0.04339 -1.15067 D86 0.94063 -0.00011 0.00000 -0.04275 -0.04292 0.89771 Item Value Threshold Converged? Maximum Force 0.010732 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.133966 0.001800 NO RMS Displacement 0.038536 0.001200 NO Predicted change in Energy=-1.392825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363306 0.196276 1.081293 2 1 0 -2.511235 0.822013 1.974985 3 6 0 -2.533451 -1.191605 1.160600 4 1 0 -2.816594 -1.664162 2.113119 5 6 0 -2.275892 -1.416691 -1.314914 6 1 0 -1.540347 -1.919481 -1.997665 7 1 0 -3.302150 -1.690735 -1.688272 8 6 0 -2.101365 0.092630 -1.392143 9 1 0 -3.054522 0.551518 -1.780510 10 1 0 -1.301340 0.350120 -2.135366 11 8 0 0.552162 -0.770762 2.365089 12 6 0 0.531882 0.308945 1.472224 13 6 0 0.240369 -1.928393 1.640717 14 6 0 0.156519 -0.175999 0.111526 15 1 0 0.451987 0.376873 -0.783240 16 6 0 -0.012980 -1.569494 0.216610 17 1 0 0.148883 -2.306323 -0.573414 18 8 0 0.831049 1.391900 1.948160 19 8 0 0.238599 -2.968667 2.278048 20 6 0 -1.813762 0.728535 -0.076739 21 1 0 -1.486024 1.780424 -0.106052 22 6 0 -2.140514 -1.962902 0.063355 23 1 0 -2.093828 -3.060630 0.149893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100961 0.000000 3 C 1.400519 2.172182 0.000000 4 H 2.175170 2.508663 1.100351 0.000000 5 C 2.889829 3.986304 2.499034 3.479226 0.000000 6 H 3.825398 4.923450 3.389793 4.311906 1.122485 7 H 3.480335 4.512084 2.992675 3.832368 1.125923 8 C 2.489425 3.469516 2.890061 3.985565 1.521340 9 H 2.965450 3.804218 3.458341 4.486223 2.167231 10 H 3.390919 4.310628 3.841667 4.939934 2.178190 11 O 3.329152 3.474697 3.338999 3.494306 4.685887 12 C 2.923634 3.126751 3.427102 3.939059 4.316197 13 C 3.406802 3.904843 2.909888 3.104514 3.915248 14 C 2.725537 3.403736 3.060711 3.880773 3.080693 15 H 3.381563 4.072670 3.892490 4.820616 3.307699 16 C 3.064254 3.879751 2.717847 3.386142 2.736729 17 H 3.913074 4.832914 3.382945 4.052639 2.687155 18 O 3.519216 3.390628 4.314466 4.761515 5.309324 19 O 4.268372 4.692835 3.477198 3.326130 4.651954 20 C 1.387925 2.169050 2.394974 3.395018 2.519650 21 H 2.165395 2.510045 3.396243 4.308167 3.508102 22 C 2.397475 3.398164 1.397586 2.178959 1.488724 23 H 3.398170 4.310465 2.169805 2.515307 2.209376 6 7 8 9 10 6 H 0.000000 7 H 1.803330 0.000000 8 C 2.174854 2.170247 0.000000 9 H 2.906152 2.257770 1.126905 0.000000 10 H 2.286302 2.892788 1.121928 1.800036 0.000000 11 O 4.973104 5.668493 4.680111 5.651777 4.994591 12 C 4.615208 5.356049 3.896842 4.847826 4.046864 13 C 4.050784 4.867042 4.332031 5.358270 4.671969 14 C 3.219902 4.182833 2.726027 3.797350 2.729593 15 H 3.273754 4.380369 2.640296 3.649747 2.214298 16 C 2.712629 3.802883 3.116424 4.211670 3.297967 17 H 2.243131 3.678517 3.389530 4.459388 3.405809 18 O 5.670829 6.309487 4.630851 5.450403 4.723090 19 O 4.748385 5.468246 5.321398 6.301448 5.732712 20 C 3.282789 3.265763 1.489086 2.115102 2.154929 21 H 4.155772 4.225006 2.209371 2.602730 2.489576 22 C 2.147064 2.119356 2.518972 3.249239 3.299796 23 H 2.494106 2.591429 3.510126 4.206781 4.181347 11 12 13 14 15 11 O 0.000000 12 C 1.401209 0.000000 13 C 1.400728 2.262532 0.000000 14 C 2.364069 1.492503 2.327303 0.000000 15 H 3.352473 2.257900 3.351806 1.092509 0.000000 16 C 2.360788 2.324215 1.490327 1.407694 2.237016 17 H 3.339967 3.342297 2.248016 2.237740 2.708402 18 O 2.220071 1.220168 3.386410 2.507294 2.938454 19 O 2.221865 3.387935 1.219985 3.535470 4.539786 20 C 3.715914 2.842075 3.772052 2.176151 2.399256 21 H 4.095032 2.954344 4.448253 2.563762 2.486850 22 C 3.737604 3.779934 2.856198 2.910619 3.593373 23 H 4.141480 4.471795 2.992156 3.658775 4.378166 16 17 18 19 20 16 C 0.000000 17 H 1.092362 0.000000 18 O 3.532776 4.527753 0.000000 19 O 2.504097 2.928751 4.412978 0.000000 20 C 2.934248 3.648154 3.396365 4.840095 0.000000 21 H 3.673679 4.426381 3.120828 5.586781 1.102153 22 C 2.169022 2.400990 4.861829 3.402442 2.714817 23 H 2.560833 2.474249 5.622607 3.158753 3.806255 21 22 23 21 H 0.000000 22 C 3.803885 0.000000 23 H 4.885769 1.102123 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 -0.867797 0.669763 1.452774 2 1 0 -0.378458 1.204863 2.281225 3 6 0 -0.871560 -0.730515 1.427096 4 1 0 -0.388349 -1.303313 2.232814 5 6 0 -2.403899 -0.741790 -0.546982 6 1 0 -2.331412 -1.092773 -1.610715 7 1 0 -3.385894 -1.121637 -0.148102 8 6 0 -2.401030 0.778979 -0.505415 9 1 0 -3.374275 1.134474 -0.062320 10 1 0 -2.358903 1.192489 -1.547508 11 8 0 2.156296 0.007155 0.228414 12 6 0 1.470314 1.135831 -0.239459 13 6 0 1.480277 -1.126679 -0.240047 14 6 0 0.274648 0.704191 -1.021531 15 1 0 -0.163088 1.353887 -1.783015 16 6 0 0.289580 -0.703397 -1.030079 17 1 0 -0.112474 -1.353906 -1.810108 18 8 0 1.967387 2.211954 0.049828 19 8 0 1.970475 -2.200991 0.066419 20 6 0 -1.306529 1.351508 0.326243 21 1 0 -1.140036 2.436862 0.231225 22 6 0 -1.321094 -1.362566 0.264480 23 1 0 -1.177832 -2.447847 0.136739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628386 0.8499707 0.6487420 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 468.3214091750 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.004923 0.002226 -0.018337 Ang= 2.19 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) = -0.511388172078E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.000542946 -0.002393886 0.003591691 2 1 0.000249416 -0.000087958 0.000027771 3 6 0.002267731 -0.002159945 -0.006338273 4 1 0.000343027 -0.000058630 -0.000354814 5 6 0.001356331 -0.000685799 -0.000387745 6 1 -0.000227833 -0.000277329 -0.000484775 7 1 0.000040270 0.000041640 -0.000133109 8 6 -0.001502869 0.000909323 -0.001305816 9 1 0.000112048 0.000027561 -0.000291517 10 1 0.000335906 0.000013421 0.000115642 11 8 0.001222718 0.000044570 0.004479600 12 6 0.000218725 0.007322160 -0.004774078 13 6 -0.002640563 -0.006986244 -0.002015648 14 6 0.002372078 -0.002600568 0.003371906 15 1 0.000225204 0.000059656 0.000494815 16 6 0.001062260 0.002523862 -0.000360508 17 1 -0.000716639 0.000054057 -0.000540250 18 8 -0.000105448 0.003657445 -0.000679935 19 8 -0.000194478 -0.003733107 0.000289747 20 6 0.000343738 0.001563192 -0.002387346 21 1 -0.000376297 0.000258080 0.000295775 22 6 -0.003828681 0.002455415 0.007120955 23 1 -0.000013701 0.000053085 0.000265911 ------------------------------------------------------------------- Cartesian Forces: Max 0.007322160 RMS 0.002332430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007541709 RMS 0.001345081 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 --- -0.07991 -0.00428 0.00419 0.00853 0.00983 Eigenvalues --- 0.01138 0.01193 0.01249 0.01786 0.01994 Eigenvalues --- 0.02100 0.02563 0.02678 0.02925 0.03031 Eigenvalues --- 0.03415 0.03595 0.03809 0.04049 0.04160 Eigenvalues --- 0.04369 0.04487 0.04676 0.04897 0.05836 Eigenvalues --- 0.06126 0.06637 0.07322 0.08031 0.08056 Eigenvalues --- 0.08415 0.09453 0.09719 0.10250 0.10678 Eigenvalues --- 0.12295 0.13223 0.15744 0.16634 0.21445 Eigenvalues --- 0.24991 0.28208 0.33580 0.34610 0.35652 Eigenvalues --- 0.36958 0.40023 0.40113 0.40180 0.40590 Eigenvalues --- 0.40726 0.41273 0.41322 0.42514 0.43628 Eigenvalues --- 0.45524 0.49529 0.52719 0.57508 0.64178 Eigenvalues --- 0.77073 0.94361 1.00450 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.60062 0.56970 -0.15631 0.14214 -0.13041 D11 D14 D32 D8 D35 1 0.12170 0.12015 -0.11855 -0.11188 0.10958 RFO step: Lambda0=7.004070259D-05 Lambda=-4.58505264D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06451680 RMS(Int)= 0.00242703 Iteration 2 RMS(Cart)= 0.00311714 RMS(Int)= 0.00072400 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00072399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08052 -0.00006 0.00000 -0.00232 -0.00232 2.07820 R2 2.64660 -0.00025 0.00000 -0.00390 -0.00355 2.64305 R3 2.62280 0.00280 0.00000 0.02422 0.02436 2.64715 R4 2.07936 -0.00037 0.00000 0.00182 0.00182 2.08118 R5 2.64106 -0.00615 0.00000 -0.03396 -0.03376 2.60730 R6 2.12119 0.00027 0.00000 0.00137 0.00137 2.12255 R7 2.12769 0.00000 0.00000 -0.00067 -0.00067 2.12701 R8 2.87492 0.00029 0.00000 0.00333 0.00341 2.87832 R9 2.81328 0.00116 0.00000 0.00605 0.00630 2.81958 R10 2.12954 0.00002 0.00000 -0.00061 -0.00061 2.12893 R11 2.12014 0.00017 0.00000 -0.00074 -0.00074 2.11939 R12 2.81396 0.00067 0.00000 -0.00021 -0.00042 2.81355 R13 2.64790 0.00754 0.00000 0.04411 0.04436 2.69226 R14 2.64699 0.00744 0.00000 0.04693 0.04718 2.69417 R15 2.82042 -0.00135 0.00000 -0.01428 -0.01438 2.80604 R16 2.30578 0.00296 0.00000 0.00278 0.00278 2.30857 R17 2.81631 0.00052 0.00000 -0.00375 -0.00384 2.81247 R18 2.30544 0.00333 0.00000 0.00338 0.00338 2.30882 R19 2.06454 -0.00031 0.00000 0.00118 0.00118 2.06572 R20 2.66016 0.00123 0.00000 -0.00292 -0.00365 2.65650 R21 4.11233 0.00103 0.00000 -0.05031 -0.05062 4.06171 R22 2.06426 0.00025 0.00000 0.00226 0.00226 2.06653 R23 4.09886 0.00049 0.00000 -0.01389 -0.01382 4.08503 R24 2.08277 0.00013 0.00000 -0.00118 -0.00118 2.08158 R25 2.08271 -0.00003 0.00000 0.00104 0.00104 2.08375 A1 2.09548 0.00053 0.00000 0.01421 0.01454 2.11002 A2 2.10892 0.00045 0.00000 0.00420 0.00451 2.11343 A3 2.06619 -0.00093 0.00000 -0.01502 -0.01588 2.05032 A4 2.10118 -0.00051 0.00000 -0.00690 -0.00654 2.09464 A5 2.05814 0.00159 0.00000 0.01562 0.01489 2.07303 A6 2.11176 -0.00105 0.00000 -0.00836 -0.00800 2.10376 A7 1.86143 -0.00013 0.00000 -0.01050 -0.01111 1.85032 A8 1.91595 0.00001 0.00000 0.00517 0.00664 1.92258 A9 1.91685 0.00020 0.00000 0.00163 0.00271 1.91956 A10 1.90626 -0.00019 0.00000 -0.00352 -0.00258 1.90368 A11 1.87610 -0.00018 0.00000 0.00375 0.00515 1.88125 A12 1.98293 0.00025 0.00000 0.00247 -0.00163 1.98130 A13 1.90123 0.00003 0.00000 -0.00077 0.00028 1.90151 A14 1.92104 0.00045 0.00000 0.00590 0.00740 1.92844 A15 1.98339 -0.00077 0.00000 -0.00837 -0.01280 1.97059 A16 1.85602 -0.00013 0.00000 0.00525 0.00458 1.86060 A17 1.86910 0.00058 0.00000 0.00208 0.00316 1.87226 A18 1.92778 -0.00012 0.00000 -0.00328 -0.00167 1.92611 A19 1.87976 0.00073 0.00000 0.00834 0.00823 1.88799 A20 1.91156 -0.00252 0.00000 -0.02506 -0.02547 1.88609 A21 2.01729 0.00378 0.00000 0.03231 0.03251 2.04980 A22 2.35415 -0.00126 0.00000 -0.00713 -0.00694 2.34721 A23 1.91025 -0.00273 0.00000 -0.01787 -0.01831 1.89194 A24 2.02069 0.00332 0.00000 0.02485 0.02500 2.04569 A25 2.35222 -0.00059 0.00000 -0.00705 -0.00690 2.34533 A26 2.11090 -0.00177 0.00000 -0.02854 -0.02839 2.08251 A27 1.85862 0.00275 0.00000 0.02768 0.02816 1.88678 A28 1.74317 -0.00122 0.00000 -0.02138 -0.02107 1.72210 A29 2.20763 -0.00049 0.00000 -0.00411 -0.00468 2.20296 A30 1.53445 0.00071 0.00000 0.02038 0.02066 1.55511 A31 1.88484 -0.00097 0.00000 0.00342 0.00272 1.88756 A32 1.86424 0.00179 0.00000 0.00727 0.00747 1.87171 A33 2.09840 -0.00083 0.00000 0.00080 0.00118 2.09958 A34 1.76255 -0.00175 0.00000 0.03090 0.03150 1.79406 A35 2.20918 -0.00067 0.00000 -0.00531 -0.00589 2.20329 A36 1.86751 0.00048 0.00000 -0.00078 -0.00195 1.86556 A37 1.54269 0.00033 0.00000 -0.03093 -0.03081 1.51188 A38 2.09071 -0.00036 0.00000 -0.02130 -0.02294 2.06777 A39 1.69804 -0.00136 0.00000 0.00511 0.00591 1.70395 A40 2.10126 0.00069 0.00000 0.00408 0.00418 2.10544 A41 1.64465 0.00148 0.00000 0.04191 0.04148 1.68613 A42 2.02807 -0.00030 0.00000 0.01227 0.01376 2.04184 A43 1.70094 -0.00016 0.00000 -0.03352 -0.03365 1.66729 A44 2.09301 0.00059 0.00000 0.01714 0.01573 2.10874 A45 1.69129 -0.00061 0.00000 -0.01551 -0.01477 1.67652 A46 2.09433 0.00002 0.00000 0.00518 0.00538 2.09971 A47 1.65897 0.00043 0.00000 -0.02199 -0.02254 1.63643 A48 2.02860 -0.00053 0.00000 -0.01402 -0.01303 2.01557 A49 1.70475 -0.00002 0.00000 0.01625 0.01614 1.72089 D1 0.00155 -0.00007 0.00000 -0.00276 -0.00280 -0.00125 D2 -2.97516 -0.00015 0.00000 -0.00447 -0.00448 -2.97964 D3 2.97472 0.00022 0.00000 0.02006 0.02008 2.99479 D4 -0.00199 0.00014 0.00000 0.01836 0.01839 0.01641 D5 -2.71751 0.00002 0.00000 0.06222 0.06168 -2.65583 D6 1.83525 -0.00082 0.00000 0.01471 0.01511 1.85036 D7 0.03575 0.00005 0.00000 0.05027 0.05032 0.08607 D8 0.59386 -0.00028 0.00000 0.03823 0.03775 0.63161 D9 -1.13657 -0.00113 0.00000 -0.00928 -0.00881 -1.14538 D10 -2.93607 -0.00026 0.00000 0.02628 0.02639 -2.90967 D11 -0.58481 0.00023 0.00000 0.02308 0.02356 -0.56125 D12 1.15888 0.00051 0.00000 -0.00832 -0.00874 1.15013 D13 2.95686 0.00011 0.00000 0.00262 0.00252 2.95938 D14 2.72272 0.00010 0.00000 0.02120 0.02171 2.74443 D15 -1.81678 0.00037 0.00000 -0.01020 -0.01060 -1.82738 D16 -0.01880 -0.00002 0.00000 0.00074 0.00067 -0.01813 D17 2.05868 -0.00019 0.00000 0.16501 0.16567 2.22435 D18 0.03006 -0.00031 0.00000 0.15582 0.15577 0.18583 D19 -2.14240 0.00007 0.00000 0.16176 0.16173 -1.98067 D20 0.02354 0.00007 0.00000 0.17676 0.17678 0.20032 D21 -2.00509 -0.00005 0.00000 0.16756 0.16688 -1.83821 D22 2.10564 0.00033 0.00000 0.17350 0.17284 2.27848 D23 -2.07066 0.00026 0.00000 0.17285 0.17311 -1.89755 D24 2.18390 0.00014 0.00000 0.16366 0.16321 2.34711 D25 0.01144 0.00053 0.00000 0.16960 0.16917 0.18061 D26 2.70770 -0.00001 0.00000 -0.11281 -0.11336 2.59435 D27 0.94563 0.00032 0.00000 -0.08483 -0.08517 0.86046 D28 -0.81941 0.00022 0.00000 -0.08915 -0.08957 -0.90898 D29 -1.55684 -0.00015 0.00000 -0.12232 -0.12227 -1.67911 D30 2.96427 0.00018 0.00000 -0.09435 -0.09408 2.87019 D31 1.19923 0.00007 0.00000 -0.09867 -0.09847 1.10075 D32 0.55436 -0.00036 0.00000 -0.12258 -0.12294 0.43142 D33 -1.20771 -0.00003 0.00000 -0.09461 -0.09476 -1.30247 D34 -2.97276 -0.00013 0.00000 -0.09893 -0.09915 -3.07191 D35 -0.57439 0.00050 0.00000 -0.13565 -0.13505 -0.70944 D36 1.18653 -0.00027 0.00000 -0.10862 -0.10860 1.07792 D37 2.93977 0.00026 0.00000 -0.12280 -0.12241 2.81736 D38 1.52594 0.00046 0.00000 -0.14031 -0.14034 1.38560 D39 -2.99633 -0.00031 0.00000 -0.11327 -0.11390 -3.11022 D40 -1.24309 0.00022 0.00000 -0.12746 -0.12770 -1.37079 D41 -2.74321 0.00057 0.00000 -0.13462 -0.13401 -2.87722 D42 -0.98230 -0.00020 0.00000 -0.10758 -0.10756 -1.08986 D43 0.77095 0.00033 0.00000 -0.12177 -0.12137 0.64958 D44 0.02420 -0.00041 0.00000 -0.01800 -0.01818 0.00602 D45 -3.09967 -0.00058 0.00000 -0.02324 -0.02354 -3.12321 D46 -0.01591 0.00024 0.00000 0.02316 0.02329 0.00738 D47 3.12134 0.00013 0.00000 0.00807 0.00805 3.12940 D48 -2.71545 -0.00055 0.00000 0.01439 0.01469 -2.70076 D49 -0.02351 0.00041 0.00000 0.00542 0.00560 -0.01791 D50 1.93551 -0.00027 0.00000 0.00934 0.00863 1.94414 D51 0.40359 -0.00025 0.00000 0.02157 0.02187 0.42546 D52 3.09553 0.00071 0.00000 0.01260 0.01278 3.10831 D53 -1.22863 0.00002 0.00000 0.01652 0.01581 -1.21282 D54 0.00115 0.00003 0.00000 -0.01984 -0.01976 -0.01861 D55 2.68387 0.00048 0.00000 -0.01598 -0.01602 2.66785 D56 -1.94844 -0.00038 0.00000 -0.03381 -0.03334 -1.98177 D57 -3.13493 0.00015 0.00000 -0.00081 -0.00090 -3.13584 D58 -0.45222 0.00060 0.00000 0.00305 0.00283 -0.44939 D59 1.19866 -0.00026 0.00000 -0.01478 -0.01448 1.18418 D60 0.01309 -0.00021 0.00000 0.00879 0.00885 0.02195 D61 -2.63176 -0.00071 0.00000 0.00217 0.00206 -2.62970 D62 1.88918 -0.00124 0.00000 0.04624 0.04675 1.93593 D63 2.67256 0.00046 0.00000 -0.00830 -0.00806 2.66450 D64 0.02770 -0.00003 0.00000 -0.01492 -0.01485 0.01285 D65 -1.73454 -0.00056 0.00000 0.02915 0.02984 -1.70470 D66 -1.84591 0.00038 0.00000 0.01969 0.01946 -1.82645 D67 1.79242 -0.00012 0.00000 0.01307 0.01267 1.80509 D68 0.03018 -0.00065 0.00000 0.05713 0.05736 0.08754 D69 -0.96274 -0.00220 0.00000 -0.07216 -0.07216 -1.03489 D70 -3.07068 -0.00190 0.00000 -0.05932 -0.05833 -3.12901 D71 1.16802 -0.00185 0.00000 -0.07456 -0.07416 1.09386 D72 -3.07568 -0.00045 0.00000 -0.04550 -0.04554 -3.12122 D73 1.09956 -0.00015 0.00000 -0.03266 -0.03172 1.06784 D74 -0.94492 -0.00009 0.00000 -0.04789 -0.04754 -0.99247 D75 0.97580 0.00000 0.00000 -0.04961 -0.04925 0.92654 D76 -1.13215 0.00030 0.00000 -0.03677 -0.03543 -1.16757 D77 3.10655 0.00036 0.00000 -0.05201 -0.05125 3.05530 D78 0.91739 0.00103 0.00000 -0.03122 -0.03113 0.88626 D79 3.02932 0.00161 0.00000 -0.02070 -0.02151 3.00781 D80 -1.20549 0.00116 0.00000 -0.03663 -0.03676 -1.24226 D81 -1.02970 -0.00038 0.00000 -0.05146 -0.05175 -1.08145 D82 1.08223 0.00020 0.00000 -0.04093 -0.04212 1.04011 D83 3.13060 -0.00025 0.00000 -0.05687 -0.05738 3.07323 D84 3.02059 0.00011 0.00000 -0.03434 -0.03435 2.98624 D85 -1.15067 0.00069 0.00000 -0.02381 -0.02473 -1.17539 D86 0.89771 0.00024 0.00000 -0.03975 -0.03999 0.85772 Item Value Threshold Converged? Maximum Force 0.007542 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.249800 0.001800 NO RMS Displacement 0.064738 0.001200 NO Predicted change in Energy=-2.467140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345711 0.176007 1.101697 2 1 0 -2.496934 0.791397 2.000496 3 6 0 -2.545113 -1.207896 1.136974 4 1 0 -2.856679 -1.695882 2.073824 5 6 0 -2.221743 -1.399697 -1.332452 6 1 0 -1.408159 -1.845564 -1.965602 7 1 0 -3.192570 -1.731164 -1.795621 8 6 0 -2.144532 0.120946 -1.373016 9 1 0 -3.154587 0.531078 -1.657202 10 1 0 -1.427309 0.456605 -2.167223 11 8 0 0.578713 -0.725630 2.364338 12 6 0 0.555885 0.343367 1.422824 13 6 0 0.213465 -1.924558 1.684807 14 6 0 0.152259 -0.211429 0.105934 15 1 0 0.458937 0.303182 -0.808429 16 6 0 -0.039450 -1.596009 0.255433 17 1 0 0.101867 -2.355498 -0.518567 18 8 0 0.864005 1.454866 1.825363 19 8 0 0.192781 -2.954707 2.341388 20 6 0 -1.778784 0.717886 -0.059010 21 1 0 -1.398614 1.751689 -0.068065 22 6 0 -2.159755 -1.962433 0.048026 23 1 0 -2.143835 -3.063169 0.111385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099734 0.000000 3 C 1.398640 2.178340 0.000000 4 H 2.170274 2.514229 1.101314 0.000000 5 C 2.902291 3.998146 2.497883 3.477584 0.000000 6 H 3.791316 4.885584 3.365303 4.293901 1.123208 7 H 3.570563 4.610611 3.048462 3.884157 1.125566 8 C 2.483486 3.457495 2.868158 3.960899 1.523142 9 H 2.896874 3.725457 3.347075 4.355302 2.168768 10 H 3.407057 4.315793 3.864941 4.966164 2.184909 11 O 3.310509 3.448674 3.390766 3.581579 4.686490 12 C 2.924105 3.139130 3.479126 4.028391 4.283111 13 C 3.361811 3.849978 2.902323 3.103129 3.912745 14 C 2.716892 3.407822 3.054800 3.889717 3.019408 15 H 3.395704 4.106774 3.884877 4.826692 3.218765 16 C 3.029033 3.845020 2.684417 3.354594 2.705979 17 H 3.876133 4.796081 3.326305 3.988556 2.641047 18 O 3.530078 3.430273 4.380213 4.881848 5.257582 19 O 4.216889 4.624291 3.463817 3.309901 4.663163 20 C 1.400813 2.182363 2.392963 3.396633 2.510384 21 H 2.179015 2.531287 3.394955 4.312701 3.493917 22 C 2.391177 3.392552 1.379722 2.158845 1.492057 23 H 3.393189 4.307098 2.157520 2.495754 2.204059 6 7 8 9 10 6 H 0.000000 7 H 1.796136 0.000000 8 C 2.181872 2.169629 0.000000 9 H 2.965392 2.266792 1.126580 0.000000 10 H 2.311060 2.835590 1.121535 1.802542 0.000000 11 O 4.893904 5.704291 4.701124 5.629355 5.094787 12 C 4.486683 5.358450 3.893384 4.825909 4.102965 13 C 3.995171 4.873587 4.369727 5.342560 4.816660 14 C 3.065382 4.136833 2.751911 3.820366 2.847551 15 H 3.072817 4.294953 2.670210 3.718859 2.329761 16 C 2.620809 3.763941 3.167199 4.229273 3.465348 17 H 2.152701 3.588032 3.450966 4.498145 3.600607 18 O 5.516066 6.302231 4.589146 5.397289 4.710349 19 O 4.726878 5.483841 5.359055 6.272504 5.881269 20 C 3.216167 3.318502 1.488865 2.117062 2.153222 21 H 4.067059 4.281705 2.217795 2.664337 2.466685 22 C 2.152500 2.125848 2.521915 3.180423 3.360886 23 H 2.517471 2.551618 3.513123 4.131360 4.253737 11 12 13 14 15 11 O 0.000000 12 C 1.424684 0.000000 13 C 1.425692 2.308543 0.000000 14 C 2.355134 1.484895 2.330536 0.000000 15 H 3.337552 2.233720 3.352508 1.093131 0.000000 16 C 2.363719 2.340599 1.488295 1.405761 2.233185 17 H 3.345892 3.355444 2.247892 2.233735 2.698166 18 O 2.264166 1.221640 3.444338 2.497910 2.902984 19 O 2.262356 3.442804 1.221775 3.538993 4.539386 20 C 3.676159 2.790479 3.740650 2.149362 2.396039 21 H 3.995437 2.833052 4.380200 2.507850 2.469172 22 C 3.793967 3.818571 2.883168 2.900823 3.567082 23 H 4.236999 4.540138 3.054334 3.661216 4.353482 16 17 18 19 20 16 C 0.000000 17 H 1.093558 0.000000 18 O 3.548062 4.538032 0.000000 19 O 2.500241 2.923467 4.490118 0.000000 20 C 2.911746 3.632317 3.328413 4.810085 0.000000 21 H 3.627541 4.395837 2.965234 5.521609 1.101526 22 C 2.161707 2.364415 4.896936 3.431988 2.709373 23 H 2.569387 2.437379 5.691877 3.231788 3.802456 21 22 23 21 H 0.000000 22 C 3.793087 0.000000 23 H 4.875491 1.102673 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 -0.835454 0.594154 1.476095 2 1 0 -0.341541 1.082358 2.328808 3 6 0 -0.902406 -0.800032 1.386895 4 1 0 -0.455945 -1.424642 2.176469 5 6 0 -2.381325 -0.682093 -0.622660 6 1 0 -2.221592 -0.930627 -1.706316 7 1 0 -3.387634 -1.107264 -0.351602 8 6 0 -2.410796 0.828457 -0.429451 9 1 0 -3.348346 1.107564 0.129372 10 1 0 -2.461348 1.350181 -1.420960 11 8 0 2.174399 0.021156 0.222329 12 6 0 1.463176 1.166453 -0.238304 13 6 0 1.484281 -1.141974 -0.228740 14 6 0 0.278113 0.696982 -0.999970 15 1 0 -0.157201 1.344675 -1.765432 16 6 0 0.296171 -0.708599 -1.013343 17 1 0 -0.112655 -1.352942 -1.796639 18 8 0 1.922860 2.263822 0.038959 19 8 0 1.964610 -2.226020 0.065984 20 6 0 -1.256481 1.333890 0.363528 21 1 0 -1.028573 2.408734 0.285250 22 6 0 -1.355470 -1.369583 0.214727 23 1 0 -1.258972 -2.455635 0.050208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2475251 0.8567695 0.6461919 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 467.9903592165 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011674 0.000303 0.001012 Ang= -1.34 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) = -0.496490714120E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.001817496 0.002121675 -0.006075937 2 1 0.001252135 -0.000515927 0.000174976 3 6 -0.005256908 0.009022680 0.012353811 4 1 -0.000037655 0.000210469 0.000492139 5 6 -0.001237386 -0.000169191 -0.001711747 6 1 -0.000143417 0.000402200 -0.000071179 7 1 -0.000461071 0.000329290 0.000269350 8 6 0.001094749 -0.001213974 -0.000417437 9 1 0.000264672 0.000266970 -0.000246710 10 1 0.000383791 -0.000978009 0.000017399 11 8 -0.002991078 -0.001256874 -0.009399349 12 6 -0.000368399 -0.012823338 0.008620394 13 6 0.004263927 0.011133661 0.004367010 14 6 0.000251703 0.003829303 -0.003777159 15 1 -0.000345157 -0.000862761 -0.001634127 16 6 0.000216965 -0.001928403 0.000397258 17 1 0.001580037 -0.000101370 0.000257901 18 8 -0.001322402 -0.007005911 0.001245235 19 8 0.000759647 0.007665020 -0.000731236 20 6 -0.001669896 -0.001391925 0.007090030 21 1 -0.002305977 0.001089390 0.000267248 22 6 0.004143796 -0.007469883 -0.011988633 23 1 0.000110431 -0.000353093 0.000500763 ------------------------------------------------------------------- Cartesian Forces: Max 0.012823338 RMS 0.004250582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014580210 RMS 0.002535278 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 --- -0.07983 -0.00201 0.00423 0.00851 0.01001 Eigenvalues --- 0.01140 0.01217 0.01264 0.01788 0.02004 Eigenvalues --- 0.02108 0.02564 0.02678 0.02925 0.03031 Eigenvalues --- 0.03426 0.03589 0.03794 0.04050 0.04162 Eigenvalues --- 0.04365 0.04505 0.04664 0.04887 0.05855 Eigenvalues --- 0.06123 0.06631 0.07325 0.08033 0.08060 Eigenvalues --- 0.08404 0.09437 0.09756 0.10268 0.10693 Eigenvalues --- 0.12255 0.13064 0.15748 0.16377 0.21498 Eigenvalues --- 0.25488 0.28206 0.33270 0.34704 0.35783 Eigenvalues --- 0.37041 0.40013 0.40108 0.40164 0.40586 Eigenvalues --- 0.40752 0.41283 0.41321 0.42556 0.43622 Eigenvalues --- 0.45364 0.49580 0.52237 0.57434 0.64129 Eigenvalues --- 0.76953 0.94434 1.00613 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59920 0.57050 -0.15601 0.14247 -0.13120 D11 D14 D32 D8 D35 1 0.12262 0.12110 -0.11643 -0.11173 0.11119 RFO step: Lambda0=7.438248340D-06 Lambda=-3.53829789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06720536 RMS(Int)= 0.00262237 Iteration 2 RMS(Cart)= 0.00323614 RMS(Int)= 0.00059947 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00059945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07820 -0.00032 0.00000 0.00113 0.00113 2.07933 R2 2.64305 -0.00227 0.00000 -0.00900 -0.00870 2.63434 R3 2.64715 -0.00566 0.00000 -0.01820 -0.01805 2.62910 R4 2.08118 0.00034 0.00000 -0.00219 -0.00219 2.07899 R5 2.60730 0.01345 0.00000 0.05105 0.05117 2.65847 R6 2.12255 -0.00022 0.00000 0.00074 0.00074 2.12329 R7 2.12701 0.00019 0.00000 -0.00156 -0.00156 2.12546 R8 2.87832 0.00076 0.00000 0.00280 0.00257 2.88090 R9 2.81958 0.00082 0.00000 0.00187 0.00163 2.82121 R10 2.12893 -0.00008 0.00000 0.00111 0.00111 2.13003 R11 2.11939 -0.00006 0.00000 -0.00233 -0.00233 2.11707 R12 2.81355 0.00244 0.00000 0.00184 0.00194 2.81549 R13 2.69226 -0.01371 0.00000 -0.05087 -0.05065 2.64161 R14 2.69417 -0.01458 0.00000 -0.05475 -0.05465 2.63952 R15 2.80604 0.00063 0.00000 0.01490 0.01495 2.82099 R16 2.30857 -0.00630 0.00000 -0.00455 -0.00455 2.30401 R17 2.81247 -0.00056 0.00000 0.00582 0.00566 2.81813 R18 2.30882 -0.00687 0.00000 -0.00625 -0.00625 2.30257 R19 2.06572 0.00086 0.00000 0.00007 0.00007 2.06578 R20 2.65650 -0.00295 0.00000 0.00686 0.00657 2.66308 R21 4.06171 0.00099 0.00000 0.00581 0.00595 4.06766 R22 2.06653 0.00009 0.00000 0.00033 0.00033 2.06686 R23 4.08503 0.00137 0.00000 0.02237 0.02216 4.10719 R24 2.08158 0.00022 0.00000 0.00227 0.00227 2.08385 R25 2.08375 0.00038 0.00000 -0.00033 -0.00033 2.08342 A1 2.11002 -0.00127 0.00000 -0.00964 -0.00943 2.10059 A2 2.11343 -0.00111 0.00000 -0.00613 -0.00596 2.10746 A3 2.05032 0.00233 0.00000 0.01166 0.01086 2.06118 A4 2.09464 0.00065 0.00000 0.01478 0.01512 2.10976 A5 2.07303 -0.00225 0.00000 -0.01433 -0.01499 2.05804 A6 2.10376 0.00150 0.00000 -0.00149 -0.00118 2.10258 A7 1.85032 -0.00002 0.00000 0.00345 0.00305 1.85337 A8 1.92258 0.00028 0.00000 -0.00730 -0.00700 1.91558 A9 1.91956 0.00022 0.00000 -0.00584 -0.00516 1.91440 A10 1.90368 0.00010 0.00000 0.01133 0.01266 1.91634 A11 1.88125 0.00080 0.00000 0.01323 0.01419 1.89544 A12 1.98130 -0.00128 0.00000 -0.01303 -0.01603 1.96526 A13 1.90151 -0.00008 0.00000 0.00137 0.00237 1.90388 A14 1.92844 -0.00105 0.00000 -0.00842 -0.00767 1.92077 A15 1.97059 0.00121 0.00000 -0.00122 -0.00437 1.96622 A16 1.86060 0.00028 0.00000 0.00364 0.00323 1.86383 A17 1.87226 -0.00088 0.00000 -0.01450 -0.01366 1.85859 A18 1.92611 0.00047 0.00000 0.01903 0.02012 1.94623 A19 1.88799 -0.00065 0.00000 -0.00499 -0.00503 1.88297 A20 1.88609 0.00439 0.00000 0.02666 0.02652 1.91261 A21 2.04980 -0.00631 0.00000 -0.03987 -0.03990 2.00989 A22 2.34721 0.00192 0.00000 0.01348 0.01345 2.36066 A23 1.89194 0.00411 0.00000 0.01808 0.01767 1.90961 A24 2.04569 -0.00615 0.00000 -0.03141 -0.03125 2.01444 A25 2.34533 0.00205 0.00000 0.01362 0.01378 2.35911 A26 2.08251 0.00371 0.00000 0.05217 0.05235 2.13486 A27 1.88678 -0.00479 0.00000 -0.03129 -0.03120 1.85558 A28 1.72210 0.00089 0.00000 -0.03609 -0.03523 1.68687 A29 2.20296 0.00049 0.00000 -0.02325 -0.02336 2.17960 A30 1.55511 -0.00058 0.00000 0.02700 0.02798 1.58309 A31 1.88756 0.00159 0.00000 0.01593 0.01403 1.90159 A32 1.87171 -0.00306 0.00000 -0.00873 -0.00831 1.86340 A33 2.09958 0.00148 0.00000 -0.01156 -0.01212 2.08746 A34 1.79406 0.00213 0.00000 0.03416 0.03456 1.82862 A35 2.20329 0.00118 0.00000 0.00788 0.00787 2.21115 A36 1.86556 -0.00067 0.00000 -0.02495 -0.02617 1.83939 A37 1.51188 -0.00010 0.00000 0.01725 0.01792 1.52980 A38 2.06777 0.00115 0.00000 -0.01975 -0.02086 2.04691 A39 1.70395 0.00137 0.00000 0.01347 0.01384 1.71779 A40 2.10544 -0.00192 0.00000 -0.02095 -0.02171 2.08374 A41 1.68613 -0.00229 0.00000 0.01026 0.00969 1.69582 A42 2.04184 0.00063 0.00000 0.01438 0.01367 2.05551 A43 1.66729 0.00120 0.00000 0.04407 0.04431 1.71160 A44 2.10874 -0.00100 0.00000 0.00969 0.00891 2.11764 A45 1.67652 -0.00022 0.00000 -0.00480 -0.00463 1.67189 A46 2.09971 0.00007 0.00000 -0.02468 -0.02450 2.07521 A47 1.63643 -0.00009 0.00000 -0.01240 -0.01322 1.62321 A48 2.01557 0.00097 0.00000 0.01515 0.01584 2.03141 A49 1.72089 0.00019 0.00000 0.01797 0.01853 1.73943 D1 -0.00125 0.00019 0.00000 0.05464 0.05460 0.05335 D2 -2.97964 0.00066 0.00000 0.06205 0.06186 -2.91778 D3 2.99479 -0.00033 0.00000 0.02260 0.02275 3.01755 D4 0.01641 0.00014 0.00000 0.03001 0.03001 0.04642 D5 -2.65583 -0.00091 0.00000 -0.01800 -0.01892 -2.67476 D6 1.85036 0.00067 0.00000 -0.03285 -0.03268 1.81768 D7 0.08607 -0.00113 0.00000 -0.08845 -0.08796 -0.00189 D8 0.63161 -0.00038 0.00000 0.01441 0.01335 0.64496 D9 -1.14538 0.00120 0.00000 -0.00044 -0.00040 -1.14579 D10 -2.90967 -0.00059 0.00000 -0.05604 -0.05568 -2.96536 D11 -0.56125 -0.00024 0.00000 0.01121 0.01197 -0.54927 D12 1.15013 -0.00068 0.00000 -0.00454 -0.00489 1.14524 D13 2.95938 -0.00057 0.00000 0.00755 0.00799 2.96737 D14 2.74443 0.00032 0.00000 0.01710 0.01763 2.76205 D15 -1.82738 -0.00012 0.00000 0.00135 0.00076 -1.82661 D16 -0.01813 -0.00002 0.00000 0.01343 0.01364 -0.00449 D17 2.22435 -0.00021 0.00000 0.18335 0.18385 2.40820 D18 0.18583 0.00010 0.00000 0.18296 0.18294 0.36877 D19 -1.98067 -0.00060 0.00000 0.16532 0.16563 -1.81504 D20 0.20032 -0.00040 0.00000 0.17678 0.17685 0.37716 D21 -1.83821 -0.00008 0.00000 0.17638 0.17595 -1.66226 D22 2.27848 -0.00079 0.00000 0.15874 0.15864 2.43711 D23 -1.89755 -0.00064 0.00000 0.16049 0.16050 -1.73705 D24 2.34711 -0.00033 0.00000 0.16010 0.15959 2.50670 D25 0.18061 -0.00103 0.00000 0.14246 0.14229 0.32289 D26 2.59435 -0.00056 0.00000 -0.12838 -0.12871 2.46563 D27 0.86046 -0.00007 0.00000 -0.11669 -0.11645 0.74401 D28 -0.90898 -0.00040 0.00000 -0.13309 -0.13312 -1.04210 D29 -1.67911 -0.00003 0.00000 -0.12004 -0.11996 -1.79907 D30 2.87019 0.00045 0.00000 -0.10835 -0.10770 2.76249 D31 1.10075 0.00013 0.00000 -0.12475 -0.12437 0.97638 D32 0.43142 -0.00016 0.00000 -0.10477 -0.10438 0.32703 D33 -1.30247 0.00032 0.00000 -0.09308 -0.09212 -1.39459 D34 -3.07191 -0.00001 0.00000 -0.10948 -0.10879 3.10249 D35 -0.70944 -0.00032 0.00000 -0.11066 -0.11094 -0.82038 D36 1.07792 0.00021 0.00000 -0.09375 -0.09451 0.98342 D37 2.81736 0.00048 0.00000 -0.03505 -0.03513 2.78222 D38 1.38560 -0.00028 0.00000 -0.11939 -0.11958 1.26602 D39 -3.11022 0.00026 0.00000 -0.10247 -0.10315 3.06981 D40 -1.37079 0.00053 0.00000 -0.04377 -0.04377 -1.41456 D41 -2.87722 -0.00019 0.00000 -0.11324 -0.11303 -2.99025 D42 -1.08986 0.00034 0.00000 -0.09632 -0.09659 -1.18645 D43 0.64958 0.00061 0.00000 -0.03762 -0.03722 0.61236 D44 0.00602 0.00051 0.00000 0.00542 0.00531 0.01133 D45 -3.12321 0.00040 0.00000 -0.01355 -0.01307 -3.13628 D46 0.00738 -0.00037 0.00000 0.00169 0.00204 0.00942 D47 3.12940 0.00005 0.00000 0.01426 0.01441 -3.13937 D48 -2.70076 0.00078 0.00000 0.00308 0.00341 -2.69735 D49 -0.01791 -0.00044 0.00000 -0.01059 -0.01060 -0.02851 D50 1.94414 0.00024 0.00000 -0.01758 -0.01763 1.92652 D51 0.42546 0.00084 0.00000 0.02616 0.02653 0.45199 D52 3.10831 -0.00038 0.00000 0.01249 0.01251 3.12082 D53 -1.21282 0.00030 0.00000 0.00550 0.00549 -1.20733 D54 -0.01861 0.00008 0.00000 -0.00843 -0.00884 -0.02745 D55 2.66785 -0.00049 0.00000 -0.03002 -0.02972 2.63812 D56 -1.98177 0.00105 0.00000 0.00790 0.00875 -1.97302 D57 -3.13584 -0.00030 0.00000 -0.02336 -0.02397 3.12337 D58 -0.44939 -0.00088 0.00000 -0.04495 -0.04486 -0.49424 D59 1.18418 0.00067 0.00000 -0.00703 -0.00638 1.17780 D60 0.02195 0.00009 0.00000 0.01083 0.01077 0.03272 D61 -2.62970 0.00072 0.00000 0.04104 0.04082 -2.58888 D62 1.93593 0.00088 0.00000 0.03483 0.03490 1.97084 D63 2.66450 -0.00031 0.00000 0.02100 0.02156 2.68606 D64 0.01285 0.00032 0.00000 0.05121 0.05160 0.06445 D65 -1.70470 0.00048 0.00000 0.04500 0.04569 -1.65901 D66 -1.82645 0.00046 0.00000 0.05858 0.05823 -1.76822 D67 1.80509 0.00109 0.00000 0.08879 0.08827 1.89336 D68 0.08754 0.00126 0.00000 0.08258 0.08236 0.16989 D69 -1.03489 0.00463 0.00000 -0.02450 -0.02497 -1.05986 D70 -3.12901 0.00366 0.00000 -0.00925 -0.00867 -3.13768 D71 1.09386 0.00318 0.00000 -0.03375 -0.03369 1.06017 D72 -3.12122 0.00090 0.00000 -0.07941 -0.07954 3.08242 D73 1.06784 -0.00007 0.00000 -0.06417 -0.06324 1.00460 D74 -0.99247 -0.00054 0.00000 -0.08867 -0.08826 -1.08073 D75 0.92654 0.00023 0.00000 -0.06902 -0.06963 0.85691 D76 -1.16757 -0.00073 0.00000 -0.05378 -0.05334 -1.22091 D77 3.05530 -0.00121 0.00000 -0.07827 -0.07836 2.97694 D78 0.88626 -0.00143 0.00000 -0.06950 -0.06968 0.81658 D79 3.00781 -0.00249 0.00000 -0.06239 -0.06336 2.94445 D80 -1.24226 -0.00149 0.00000 -0.04673 -0.04718 -1.28944 D81 -1.08145 0.00131 0.00000 -0.06499 -0.06471 -1.14615 D82 1.04011 0.00025 0.00000 -0.05788 -0.05839 0.98172 D83 3.07323 0.00125 0.00000 -0.04222 -0.04221 3.03101 D84 2.98624 0.00020 0.00000 -0.07524 -0.07471 2.91153 D85 -1.17539 -0.00086 0.00000 -0.06813 -0.06839 -1.24379 D86 0.85772 0.00014 0.00000 -0.05247 -0.05222 0.80551 Item Value Threshold Converged? Maximum Force 0.014580 0.000450 NO RMS Force 0.002535 0.000300 NO Maximum Displacement 0.259657 0.001800 NO RMS Displacement 0.067256 0.001200 NO Predicted change in Energy=-2.694288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328960 0.169585 1.106438 2 1 0 -2.424979 0.766262 2.025944 3 6 0 -2.570323 -1.203210 1.129031 4 1 0 -2.907565 -1.702154 2.049717 5 6 0 -2.173537 -1.375973 -1.361924 6 1 0 -1.275984 -1.742790 -1.929655 7 1 0 -3.073683 -1.761362 -1.915329 8 6 0 -2.188184 0.148416 -1.350228 9 1 0 -3.241564 0.508223 -1.527518 10 1 0 -1.564714 0.545020 -2.192292 11 8 0 0.578312 -0.693058 2.344919 12 6 0 0.569019 0.316428 1.378004 13 6 0 0.208454 -1.887229 1.721911 14 6 0 0.156071 -0.254866 0.062114 15 1 0 0.450428 0.196256 -0.889125 16 6 0 -0.040084 -1.634301 0.273393 17 1 0 0.125711 -2.436485 -0.451358 18 8 0 0.880621 1.423838 1.781829 19 8 0 0.169351 -2.865365 2.447436 20 6 0 -1.762106 0.716414 -0.040412 21 1 0 -1.407927 1.760584 -0.023962 22 6 0 -2.172957 -1.960303 0.011891 23 1 0 -2.201263 -3.060545 0.076477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100334 0.000000 3 C 1.394034 2.168962 0.000000 4 H 2.174388 2.515259 1.100154 0.000000 5 C 2.916456 4.016222 2.528269 3.504923 0.000000 6 H 3.739492 4.823100 3.364821 4.301059 1.123599 7 H 3.662547 4.726874 3.135767 3.968966 1.124743 8 C 2.460788 3.440399 2.849500 3.937225 1.524504 9 H 2.808068 3.655200 3.230607 4.218285 2.172164 10 H 3.406853 4.310745 3.885711 4.984745 2.179539 11 O 3.275701 3.354269 3.413581 3.640983 4.666876 12 C 2.914377 3.096159 3.496678 4.075844 4.230016 13 C 3.323817 3.750789 2.922497 3.138675 3.930051 14 C 2.728764 3.400169 3.077481 3.928240 2.951582 15 H 3.421693 4.134066 3.893121 4.849419 3.095260 16 C 3.030994 3.810756 2.705562 3.373777 2.700485 17 H 3.904323 4.785461 3.359642 3.999422 2.690791 18 O 3.511511 3.379200 4.385948 4.918733 5.200961 19 O 4.153403 4.482959 3.465078 3.313405 4.713665 20 C 1.391262 2.170648 2.388675 3.395612 2.508735 21 H 2.158097 2.495032 3.385946 4.305765 3.494895 22 C 2.399749 3.399130 1.406802 2.181519 1.492920 23 H 3.392766 4.300572 2.166511 2.497551 2.215299 6 7 8 9 10 6 H 0.000000 7 H 1.797852 0.000000 8 C 2.178188 2.179611 0.000000 9 H 3.015340 2.308592 1.127165 0.000000 10 H 2.320866 2.770036 1.120304 1.804191 0.000000 11 O 4.776226 5.712097 4.692088 5.570484 5.168335 12 C 4.311036 5.332217 3.882480 4.795767 4.165583 13 C 3.944409 4.900794 4.396108 5.310329 4.937707 14 C 2.869120 4.075675 2.766384 3.827944 2.946738 15 H 2.796981 4.159895 2.679026 3.759744 2.425011 16 C 2.528368 3.742910 3.229328 4.252430 3.626781 17 H 2.152051 3.582614 3.583823 4.600865 3.844185 18 O 5.334191 6.281003 4.566623 5.364935 4.748223 19 O 4.744270 5.547054 5.391021 6.230224 6.013717 20 C 3.138987 3.372673 1.489893 2.107990 2.167701 21 H 3.990326 4.330834 2.228647 2.681663 2.490750 22 C 2.149761 2.136601 2.510438 3.099246 3.391907 23 H 2.572389 2.533039 3.511850 4.048596 4.307274 11 12 13 14 15 11 O 0.000000 12 C 1.397882 0.000000 13 C 1.396773 2.259288 0.000000 14 C 2.362520 1.492806 2.328579 0.000000 15 H 3.356527 2.273407 3.349174 1.093166 0.000000 16 C 2.357874 2.323040 1.491291 1.409240 2.223283 17 H 3.326192 3.334909 2.243130 2.241437 2.688569 18 O 2.211269 1.219232 3.379136 2.510067 2.970861 19 O 2.212843 3.380419 1.218469 3.536191 4.537088 20 C 3.626841 2.757905 3.710505 2.152510 2.426147 21 H 3.946784 2.821242 4.355146 2.552555 2.578587 22 C 3.823403 3.816832 2.932682 2.887111 3.513506 23 H 4.298471 4.557673 3.144973 3.664569 4.309362 16 17 18 19 20 16 C 0.000000 17 H 1.093733 0.000000 18 O 3.532038 4.523175 0.000000 19 O 2.507158 2.930674 4.398432 0.000000 20 C 2.930819 3.697770 3.287099 4.769597 0.000000 21 H 3.672146 4.488886 2.934574 5.476771 1.102726 22 C 2.173432 2.392743 4.889727 3.498203 2.708570 23 H 2.596852 2.466347 5.702273 3.358474 3.804200 21 22 23 21 H 0.000000 22 C 3.798889 0.000000 23 H 4.886998 1.102499 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 -0.818593 0.541599 1.482883 2 1 0 -0.270568 1.001677 2.318785 3 6 0 -0.914045 -0.845468 1.381561 4 1 0 -0.488653 -1.498927 2.157687 5 6 0 -2.365240 -0.656370 -0.680094 6 1 0 -2.105625 -0.792615 -1.764765 7 1 0 -3.377332 -1.126112 -0.538464 8 6 0 -2.435187 0.830281 -0.349809 9 1 0 -3.326664 1.018857 0.313674 10 1 0 -2.596849 1.424499 -1.285679 11 8 0 2.159948 0.061794 0.206835 12 6 0 1.432328 1.159360 -0.262200 13 6 0 1.513418 -1.098184 -0.226092 14 6 0 0.242864 0.681249 -1.027088 15 1 0 -0.232367 1.284005 -1.805453 16 6 0 0.311910 -0.726299 -1.027359 17 1 0 -0.041017 -1.397728 -1.815317 18 8 0 1.887871 2.249749 0.037898 19 8 0 2.036311 -2.145554 0.111939 20 6 0 -1.240457 1.308165 0.401210 21 1 0 -1.022624 2.389057 0.386228 22 6 0 -1.378163 -1.386909 0.168907 23 1 0 -1.304346 -2.475163 0.008416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2687475 0.8512395 0.6515522 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 468.7743761760 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.005676 -0.000859 -0.005946 Ang= -0.95 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) = -0.487763467457E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.000173392 -0.002702128 0.007813385 2 1 -0.000610488 0.000236673 0.000432128 3 6 0.003667048 -0.007473588 -0.011891429 4 1 0.000116083 0.000042134 -0.000397537 5 6 -0.000721433 0.001171332 0.002601379 6 1 -0.000771244 -0.000153256 -0.000888599 7 1 -0.000545321 0.001232433 0.000802009 8 6 0.000379111 -0.002067258 -0.002766595 9 1 0.000232841 -0.000210206 -0.001318881 10 1 0.001220025 -0.000143543 0.000843488 11 8 0.001823941 0.001329696 0.007946940 12 6 -0.000598132 0.007877254 -0.007618985 13 6 -0.002976883 -0.007615024 -0.004842890 14 6 -0.000207509 0.001631364 0.002698285 15 1 -0.000356014 0.001826757 0.001598923 16 6 -0.003475490 -0.003855164 -0.000116633 17 1 -0.000097354 0.000514891 0.000026273 18 8 0.001562692 0.007140090 -0.001361124 19 8 -0.000827726 -0.007753122 0.001986466 20 6 0.001738728 0.003696194 -0.003966389 21 1 0.000825595 -0.000568174 -0.001787832 22 6 -0.001279187 0.005391720 0.010885429 23 1 0.001074107 0.000450924 -0.000677811 ------------------------------------------------------------------- Cartesian Forces: Max 0.011891429 RMS 0.003687880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012468465 RMS 0.002310226 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 --- -0.07954 -0.00195 0.00429 0.00856 0.00999 Eigenvalues --- 0.01144 0.01215 0.01265 0.01789 0.02004 Eigenvalues --- 0.02104 0.02578 0.02676 0.02927 0.03028 Eigenvalues --- 0.03443 0.03621 0.03788 0.04047 0.04160 Eigenvalues --- 0.04368 0.04511 0.04656 0.04886 0.05853 Eigenvalues --- 0.06114 0.06625 0.07327 0.07982 0.08030 Eigenvalues --- 0.08355 0.09376 0.09655 0.10201 0.10658 Eigenvalues --- 0.12131 0.12885 0.15644 0.16104 0.21470 Eigenvalues --- 0.25595 0.28366 0.32927 0.34648 0.35863 Eigenvalues --- 0.37291 0.39997 0.40101 0.40154 0.40581 Eigenvalues --- 0.40781 0.41287 0.41332 0.42642 0.43616 Eigenvalues --- 0.45215 0.49546 0.51772 0.57373 0.64048 Eigenvalues --- 0.76803 0.94506 1.00815 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59764 0.57138 -0.15779 0.13924 -0.13063 D11 D14 D35 D32 D48 1 0.12332 0.12150 0.11387 -0.11282 -0.11108 RFO step: Lambda0=2.179290125D-05 Lambda=-3.25357358D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06768228 RMS(Int)= 0.00266553 Iteration 2 RMS(Cart)= 0.00335132 RMS(Int)= 0.00068152 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00068151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07933 0.00054 0.00000 0.00009 0.00009 2.07941 R2 2.63434 0.00227 0.00000 0.00422 0.00455 2.63889 R3 2.62910 0.00663 0.00000 0.00388 0.00392 2.63302 R4 2.07899 -0.00039 0.00000 0.00068 0.00068 2.07967 R5 2.65847 -0.01125 0.00000 -0.01870 -0.01844 2.64003 R6 2.12329 -0.00012 0.00000 -0.00109 -0.00109 2.12221 R7 2.12546 -0.00038 0.00000 0.00123 0.00123 2.12668 R8 2.88090 -0.00244 0.00000 -0.00242 -0.00243 2.87847 R9 2.82121 -0.00025 0.00000 -0.00227 -0.00229 2.81892 R10 2.13003 -0.00008 0.00000 -0.00078 -0.00078 2.12926 R11 2.11707 -0.00001 0.00000 0.00185 0.00185 2.11892 R12 2.81549 0.00072 0.00000 0.00021 0.00022 2.81571 R13 2.64161 0.01185 0.00000 0.01535 0.01572 2.65734 R14 2.63952 0.01247 0.00000 0.01661 0.01690 2.65642 R15 2.82099 -0.00156 0.00000 -0.00456 -0.00461 2.81639 R16 2.30401 0.00643 0.00000 0.00175 0.00175 2.30577 R17 2.81813 -0.00010 0.00000 -0.00213 -0.00231 2.81582 R18 2.30257 0.00743 0.00000 0.00260 0.00260 2.30517 R19 2.06578 -0.00073 0.00000 -0.00024 -0.00024 2.06555 R20 2.66308 0.00579 0.00000 -0.00015 -0.00087 2.66221 R21 4.06766 -0.00297 0.00000 0.01055 0.01048 4.07813 R22 2.06686 -0.00041 0.00000 -0.00075 -0.00075 2.06610 R23 4.10719 -0.00280 0.00000 -0.01282 -0.01295 4.09424 R24 2.08385 -0.00030 0.00000 -0.00076 -0.00076 2.08309 R25 2.08342 -0.00052 0.00000 -0.00013 -0.00013 2.08329 A1 2.10059 0.00116 0.00000 0.00007 0.00055 2.10114 A2 2.10746 0.00156 0.00000 0.00055 0.00101 2.10847 A3 2.06118 -0.00264 0.00000 0.00085 -0.00012 2.06105 A4 2.10976 -0.00115 0.00000 -0.00730 -0.00692 2.10284 A5 2.05804 0.00276 0.00000 0.00582 0.00510 2.06314 A6 2.10258 -0.00152 0.00000 0.00174 0.00209 2.10467 A7 1.85337 0.00042 0.00000 0.00322 0.00264 1.85602 A8 1.91558 -0.00080 0.00000 -0.00002 0.00086 1.91644 A9 1.91440 -0.00049 0.00000 0.00112 0.00210 1.91649 A10 1.91634 -0.00114 0.00000 -0.00998 -0.00864 1.90769 A11 1.89544 -0.00031 0.00000 -0.01255 -0.01125 1.88419 A12 1.96526 0.00221 0.00000 0.01724 0.01344 1.97871 A13 1.90388 -0.00057 0.00000 -0.00387 -0.00273 1.90115 A14 1.92077 0.00105 0.00000 -0.00086 0.00026 1.92103 A15 1.96622 -0.00116 0.00000 0.01462 0.01070 1.97692 A16 1.86383 -0.00011 0.00000 -0.00205 -0.00263 1.86120 A17 1.85859 0.00102 0.00000 0.00647 0.00743 1.86603 A18 1.94623 -0.00021 0.00000 -0.01481 -0.01341 1.93282 A19 1.88297 0.00093 0.00000 0.00069 0.00080 1.88376 A20 1.91261 -0.00333 0.00000 -0.00720 -0.00748 1.90513 A21 2.00989 0.00592 0.00000 0.01312 0.01322 2.02312 A22 2.36066 -0.00260 0.00000 -0.00584 -0.00574 2.35492 A23 1.90961 -0.00344 0.00000 -0.00400 -0.00446 1.90515 A24 2.01444 0.00525 0.00000 0.00975 0.00998 2.02442 A25 2.35911 -0.00182 0.00000 -0.00576 -0.00553 2.35358 A26 2.13486 -0.00271 0.00000 -0.02183 -0.02161 2.11325 A27 1.85558 0.00349 0.00000 0.00914 0.00922 1.86480 A28 1.68687 -0.00085 0.00000 0.02928 0.03018 1.71705 A29 2.17960 -0.00021 0.00000 0.01484 0.01461 2.19421 A30 1.58309 -0.00004 0.00000 -0.02332 -0.02268 1.56042 A31 1.90159 -0.00071 0.00000 -0.00929 -0.01083 1.89076 A32 1.86340 0.00235 0.00000 0.00184 0.00228 1.86567 A33 2.08746 -0.00099 0.00000 0.00813 0.00803 2.09548 A34 1.82862 -0.00156 0.00000 -0.03855 -0.03782 1.79080 A35 2.21115 -0.00116 0.00000 -0.00437 -0.00467 2.20648 A36 1.83939 -0.00009 0.00000 0.02248 0.02106 1.86046 A37 1.52980 0.00082 0.00000 0.00213 0.00274 1.53254 A38 2.04691 -0.00083 0.00000 0.02523 0.02379 2.07071 A39 1.71779 -0.00166 0.00000 -0.01499 -0.01448 1.70331 A40 2.08374 0.00203 0.00000 0.00925 0.00924 2.09297 A41 1.69582 0.00130 0.00000 -0.01863 -0.01914 1.67668 A42 2.05551 -0.00074 0.00000 -0.01439 -0.01401 2.04151 A43 1.71160 -0.00064 0.00000 -0.00997 -0.00985 1.70175 A44 2.11764 0.00037 0.00000 -0.01054 -0.01156 2.10609 A45 1.67189 -0.00006 0.00000 0.00623 0.00662 1.67851 A46 2.07521 0.00027 0.00000 0.01231 0.01240 2.08761 A47 1.62321 0.00053 0.00000 0.01916 0.01824 1.64145 A48 2.03141 -0.00064 0.00000 -0.00548 -0.00453 2.02688 A49 1.73943 -0.00048 0.00000 -0.01631 -0.01586 1.72357 D1 0.05335 -0.00014 0.00000 -0.03110 -0.03110 0.02225 D2 -2.91778 -0.00054 0.00000 -0.03306 -0.03316 -2.95094 D3 3.01755 0.00052 0.00000 -0.02181 -0.02168 2.99586 D4 0.04642 0.00012 0.00000 -0.02378 -0.02375 0.02267 D5 -2.67476 -0.00014 0.00000 -0.01525 -0.01599 -2.69075 D6 1.81768 -0.00050 0.00000 0.00798 0.00843 1.82611 D7 -0.00189 0.00068 0.00000 0.02634 0.02647 0.02458 D8 0.64496 -0.00076 0.00000 -0.02452 -0.02540 0.61956 D9 -1.14579 -0.00111 0.00000 -0.00129 -0.00098 -1.14677 D10 -2.96536 0.00007 0.00000 0.01707 0.01706 -2.94829 D11 -0.54927 0.00023 0.00000 -0.01977 -0.01904 -0.56832 D12 1.14524 0.00088 0.00000 0.00495 0.00445 1.14970 D13 2.96737 0.00035 0.00000 -0.00737 -0.00707 2.96030 D14 2.76205 -0.00021 0.00000 -0.02080 -0.02019 2.74186 D15 -1.82661 0.00045 0.00000 0.00391 0.00330 -1.82331 D16 -0.00449 -0.00009 0.00000 -0.00840 -0.00822 -0.01271 D17 2.40820 -0.00079 0.00000 -0.18527 -0.18466 2.22354 D18 0.36877 -0.00092 0.00000 -0.18003 -0.18004 0.18873 D19 -1.81504 -0.00060 0.00000 -0.17077 -0.17053 -1.98557 D20 0.37716 -0.00017 0.00000 -0.18337 -0.18335 0.19381 D21 -1.66226 -0.00031 0.00000 -0.17814 -0.17874 -1.84100 D22 2.43711 0.00001 0.00000 -0.16887 -0.16923 2.26788 D23 -1.73705 -0.00046 0.00000 -0.17193 -0.17187 -1.90893 D24 2.50670 -0.00060 0.00000 -0.16670 -0.16725 2.33945 D25 0.32289 -0.00028 0.00000 -0.15743 -0.15775 0.16514 D26 2.46563 0.00052 0.00000 0.12801 0.12747 2.59311 D27 0.74401 0.00022 0.00000 0.11024 0.11023 0.85425 D28 -1.04210 0.00059 0.00000 0.11958 0.11944 -0.92266 D29 -1.79907 0.00059 0.00000 0.12546 0.12549 -1.67358 D30 2.76249 0.00028 0.00000 0.10769 0.10825 2.87074 D31 0.97638 0.00065 0.00000 0.11703 0.11746 1.09384 D32 0.32703 0.00038 0.00000 0.11533 0.11539 0.44242 D33 -1.39459 0.00007 0.00000 0.09757 0.09815 -1.29644 D34 3.10249 0.00044 0.00000 0.10691 0.10736 -3.07334 D35 -0.82038 0.00193 0.00000 0.12551 0.12544 -0.69494 D36 0.98342 0.00054 0.00000 0.10413 0.10345 1.08686 D37 2.78222 0.00035 0.00000 0.07836 0.07824 2.86046 D38 1.26602 0.00122 0.00000 0.13338 0.13327 1.39929 D39 3.06981 -0.00017 0.00000 0.11201 0.11127 -3.10210 D40 -1.41456 -0.00036 0.00000 0.08624 0.08606 -1.32850 D41 -2.99025 0.00158 0.00000 0.12697 0.12741 -2.86284 D42 -1.18645 0.00019 0.00000 0.10560 0.10542 -1.08103 D43 0.61236 0.00001 0.00000 0.07982 0.08021 0.69257 D44 0.01133 -0.00021 0.00000 0.00212 0.00190 0.01324 D45 -3.13628 -0.00020 0.00000 0.01310 0.01293 -3.12335 D46 0.00942 0.00007 0.00000 -0.01035 -0.01010 -0.00068 D47 -3.13937 0.00000 0.00000 -0.01152 -0.01118 3.13263 D48 -2.69735 -0.00100 0.00000 -0.00269 -0.00256 -2.69990 D49 -0.02851 0.00028 0.00000 0.00715 0.00727 -0.02124 D50 1.92652 0.00006 0.00000 0.01007 0.00935 1.93587 D51 0.45199 -0.00106 0.00000 -0.01690 -0.01666 0.43534 D52 3.12082 0.00022 0.00000 -0.00706 -0.00683 3.11399 D53 -1.20733 0.00001 0.00000 -0.00414 -0.00475 -1.21208 D54 -0.02745 0.00013 0.00000 0.01494 0.01475 -0.01270 D55 2.63812 0.00022 0.00000 0.02341 0.02341 2.66153 D56 -1.97302 -0.00005 0.00000 0.00553 0.00642 -1.96660 D57 3.12337 0.00017 0.00000 0.01636 0.01602 3.13940 D58 -0.49424 0.00027 0.00000 0.02483 0.02468 -0.46956 D59 1.17780 -0.00001 0.00000 0.00694 0.00770 1.18549 D60 0.03272 -0.00007 0.00000 -0.01267 -0.01271 0.02001 D61 -2.58888 -0.00035 0.00000 -0.02658 -0.02681 -2.61570 D62 1.97084 -0.00089 0.00000 -0.04554 -0.04530 1.92554 D63 2.68606 0.00043 0.00000 -0.01527 -0.01498 2.67108 D64 0.06445 0.00015 0.00000 -0.02919 -0.02908 0.03538 D65 -1.65901 -0.00039 0.00000 -0.04815 -0.04756 -1.70658 D66 -1.76822 -0.00031 0.00000 -0.04589 -0.04635 -1.81457 D67 1.89336 -0.00059 0.00000 -0.05980 -0.06045 1.83291 D68 0.16989 -0.00113 0.00000 -0.07876 -0.07894 0.09096 D69 -1.05986 -0.00312 0.00000 0.04921 0.04899 -1.01087 D70 -3.13768 -0.00220 0.00000 0.03092 0.03187 -3.10581 D71 1.06017 -0.00159 0.00000 0.05241 0.05256 1.11274 D72 3.08242 -0.00030 0.00000 0.07207 0.07188 -3.12888 D73 1.00460 0.00062 0.00000 0.05378 0.05476 1.05936 D74 -1.08073 0.00123 0.00000 0.07527 0.07545 -1.00528 D75 0.85691 0.00015 0.00000 0.06875 0.06849 0.92540 D76 -1.22091 0.00107 0.00000 0.05046 0.05137 -1.16955 D77 2.97694 0.00168 0.00000 0.07195 0.07206 3.04900 D78 0.81658 0.00100 0.00000 0.06023 0.06004 0.87662 D79 2.94445 0.00144 0.00000 0.05325 0.05216 2.99661 D80 -1.28944 0.00084 0.00000 0.04942 0.04900 -1.24044 D81 -1.14615 -0.00095 0.00000 0.06489 0.06500 -1.08116 D82 0.98172 -0.00050 0.00000 0.05791 0.05711 1.03883 D83 3.03101 -0.00111 0.00000 0.05409 0.05395 3.08497 D84 2.91153 0.00003 0.00000 0.06523 0.06543 2.97695 D85 -1.24379 0.00048 0.00000 0.05825 0.05755 -1.18624 D86 0.80551 -0.00013 0.00000 0.05442 0.05438 0.85989 Item Value Threshold Converged? Maximum Force 0.012468 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.264796 0.001800 NO RMS Displacement 0.067550 0.001200 NO Predicted change in Energy=-2.581415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340207 0.181811 1.096552 2 1 0 -2.463640 0.794888 2.001944 3 6 0 -2.545321 -1.198638 1.144860 4 1 0 -2.852651 -1.684899 2.083064 5 6 0 -2.227926 -1.400564 -1.337368 6 1 0 -1.413449 -1.842716 -1.971648 7 1 0 -3.201064 -1.730653 -1.796224 8 6 0 -2.143538 0.119848 -1.375154 9 1 0 -3.151343 0.534855 -1.660944 10 1 0 -1.424590 0.445595 -2.171572 11 8 0 0.562981 -0.733295 2.359846 12 6 0 0.547327 0.321520 1.430047 13 6 0 0.218797 -1.914593 1.680059 14 6 0 0.156550 -0.210242 0.093738 15 1 0 0.460564 0.296125 -0.825992 16 6 0 -0.029842 -1.598388 0.245316 17 1 0 0.131690 -2.362429 -0.519883 18 8 0 0.847045 1.421069 1.865877 19 8 0 0.197098 -2.931710 2.353128 20 6 0 -1.783497 0.722250 -0.060765 21 1 0 -1.439630 1.769542 -0.068223 22 6 0 -2.155832 -1.963118 0.042316 23 1 0 -2.145387 -3.062872 0.118326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100379 0.000000 3 C 1.396440 2.171499 0.000000 4 H 2.172650 2.511424 1.100513 0.000000 5 C 2.905251 4.003320 2.510571 3.488622 0.000000 6 H 3.790969 4.883574 3.377661 4.305450 1.123024 7 H 3.573059 4.620415 3.059904 3.895172 1.125392 8 C 2.480292 3.458748 2.872334 3.964747 1.523221 9 H 2.895922 3.735947 3.353325 4.362810 2.168697 10 H 3.404200 4.315075 3.867591 4.967926 2.179346 11 O 3.295729 3.409380 3.369611 3.556501 4.680149 12 C 2.910084 3.101139 3.457844 4.001499 4.280909 13 C 3.359150 3.826273 2.905061 3.106278 3.918615 14 C 2.719033 3.393661 3.062987 3.897091 3.025005 15 H 3.399054 4.098409 3.892804 4.833679 3.219975 16 C 3.038338 3.838865 2.701224 3.369429 2.715804 17 H 3.898243 4.802500 3.360382 4.017545 2.676052 18 O 3.505167 3.372129 4.346364 4.835489 5.260973 19 O 4.208434 4.592427 3.461838 3.305819 4.673854 20 C 1.393336 2.173164 2.392429 3.396095 2.516659 21 H 2.165324 2.506818 3.391786 4.307879 3.504527 22 C 2.397109 3.397276 1.397045 2.174308 1.491708 23 H 3.394533 4.304837 2.165431 2.501845 2.211137 6 7 8 9 10 6 H 0.000000 7 H 1.799694 0.000000 8 C 2.177267 2.172560 0.000000 9 H 2.961360 2.270088 1.126755 0.000000 10 H 2.297054 2.834220 1.121285 1.802883 0.000000 11 O 4.888653 5.695233 4.690770 5.618821 5.086646 12 C 4.483312 5.354500 3.892375 4.824924 4.107982 13 C 4.000545 4.879941 4.365078 5.340406 4.806898 14 C 3.065239 4.142123 2.749002 3.817883 2.839323 15 H 3.065794 4.296126 2.667209 3.714836 2.320934 16 C 2.624689 3.773861 3.169538 4.234184 3.458979 17 H 2.182929 3.624285 3.474170 4.524885 3.610413 18 O 5.521659 6.303295 4.597940 5.404715 4.734224 19 O 4.741673 5.496105 5.356368 6.272312 5.874434 20 C 3.219854 3.322356 1.490012 2.113454 2.158902 21 H 4.083150 4.282523 2.219244 2.644082 2.485386 22 C 2.149810 2.127623 2.519548 3.183081 3.352300 23 H 2.528341 2.560227 3.515707 4.137800 4.251179 11 12 13 14 15 11 O 0.000000 12 C 1.406202 0.000000 13 C 1.405716 2.273904 0.000000 14 C 2.360935 1.490369 2.329185 0.000000 15 H 3.349591 2.257850 3.350525 1.093040 0.000000 16 C 2.360310 2.328681 1.490066 1.408782 2.231004 17 H 3.336604 3.343436 2.246751 2.238093 2.696252 18 O 2.228448 1.220158 3.399391 2.505680 2.942962 19 O 2.228664 3.399742 1.219844 3.537355 4.538187 20 C 3.672047 2.795684 3.740667 2.158054 2.408935 21 H 4.021214 2.879163 4.402240 2.548247 2.521093 22 C 3.778274 3.801636 2.885034 2.902125 3.564221 23 H 4.217416 4.519450 3.057274 3.665654 4.354949 16 17 18 19 20 16 C 0.000000 17 H 1.093335 0.000000 18 O 3.537268 4.529728 0.000000 19 O 2.504421 2.929599 4.427926 0.000000 20 C 2.924782 3.659779 3.334674 4.806357 0.000000 21 H 3.664527 4.443673 3.015139 5.535665 1.102324 22 C 2.166580 2.389200 4.878049 3.437194 2.713017 23 H 2.576116 2.466376 5.666949 3.240183 3.806599 21 22 23 21 H 0.000000 22 C 3.802356 0.000000 23 H 4.887240 1.102427 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 -0.832318 0.609458 1.466625 2 1 0 -0.312924 1.108991 2.298209 3 6 0 -0.885946 -0.784490 1.402785 4 1 0 -0.427874 -1.397618 2.193590 5 6 0 -2.387935 -0.701895 -0.607234 6 1 0 -2.232108 -0.954326 -1.690368 7 1 0 -3.388910 -1.130587 -0.323020 8 6 0 -2.419002 0.810556 -0.429118 9 1 0 -3.355354 1.093566 0.130103 10 1 0 -2.477485 1.314583 -1.429027 11 8 0 2.160986 0.028759 0.215726 12 6 0 1.454238 1.151788 -0.249804 13 6 0 1.490214 -1.121777 -0.234127 14 6 0 0.263153 0.695104 -1.020491 15 1 0 -0.185212 1.325780 -1.792470 16 6 0 0.295468 -0.713299 -1.025343 17 1 0 -0.092221 -1.368812 -1.809806 18 8 0 1.926077 2.238096 0.043603 19 8 0 1.989072 -2.189218 0.081676 20 6 0 -1.268186 1.334171 0.359288 21 1 0 -1.072826 2.417398 0.299519 22 6 0 -1.347113 -1.374286 0.223293 23 1 0 -1.239602 -2.462060 0.079993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611223 0.8535560 0.6494684 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 468.4588484014 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008950 -0.000528 0.003467 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) = -0.509735446340E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 0.000147501 -0.000971606 0.002071458 2 1 -0.000007895 0.000017865 0.000189610 3 6 0.000895095 -0.001863623 -0.003687860 4 1 0.000056541 0.000029480 -0.000094038 5 6 0.000122875 0.000042997 0.000996159 6 1 -0.000349941 -0.000212450 -0.000341645 7 1 -0.000210429 0.000418149 0.000313761 8 6 -0.000079589 -0.000557607 -0.000687284 9 1 0.000207079 0.000166387 -0.000608860 10 1 0.000598159 -0.000149003 0.000434553 11 8 0.000344824 0.000263039 0.001777777 12 6 -0.000375636 0.001665556 -0.002050453 13 6 -0.000820149 -0.001724649 -0.001369245 14 6 -0.000073456 0.000740972 0.000851746 15 1 -0.000180813 0.000429183 0.000472333 16 6 -0.001369161 -0.001160667 -0.000312561 17 1 0.000190156 0.000254027 -0.000001535 18 8 0.000290487 0.002020685 -0.000341330 19 8 -0.000126556 -0.002284326 0.000561855 20 6 0.000629038 0.000761888 -0.000636874 21 1 -0.000133529 -0.000063013 -0.000608160 22 6 -0.000182261 0.002025895 0.003227697 23 1 0.000427660 0.000150822 -0.000157104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687860 RMS 0.001036400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356100 RMS 0.000635067 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07952 -0.00111 0.00174 0.00526 0.00858 Eigenvalues --- 0.01067 0.01150 0.01240 0.01788 0.01926 Eigenvalues --- 0.02074 0.02587 0.02678 0.02927 0.03026 Eigenvalues --- 0.03469 0.03628 0.03802 0.04049 0.04165 Eigenvalues --- 0.04371 0.04538 0.04666 0.04887 0.05907 Eigenvalues --- 0.06117 0.06639 0.07341 0.07966 0.08031 Eigenvalues --- 0.08376 0.09432 0.09730 0.10242 0.10655 Eigenvalues --- 0.12279 0.13060 0.15799 0.16423 0.21544 Eigenvalues --- 0.26122 0.29095 0.33388 0.34743 0.36391 Eigenvalues --- 0.38317 0.40032 0.40109 0.40172 0.40603 Eigenvalues --- 0.40852 0.41304 0.41396 0.43070 0.44112 Eigenvalues --- 0.45374 0.49559 0.52329 0.57646 0.64246 Eigenvalues --- 0.77101 0.94645 1.01318 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59786 0.56817 -0.15505 0.14093 -0.13474 D11 D14 D32 D35 D8 1 0.12370 0.12168 -0.11651 0.11242 -0.11159 RFO step: Lambda0=3.989823114D-06 Lambda=-1.28020007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06373573 RMS(Int)= 0.00717213 Iteration 2 RMS(Cart)= 0.00503589 RMS(Int)= 0.00061239 Iteration 3 RMS(Cart)= 0.00005600 RMS(Int)= 0.00060966 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00060966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07941 0.00017 0.00000 0.00202 0.00202 2.08143 R2 2.63889 0.00030 0.00000 0.00784 0.00753 2.64641 R3 2.63302 0.00158 0.00000 0.00843 0.00824 2.64127 R4 2.07967 -0.00011 0.00000 0.00105 0.00105 2.08072 R5 2.64003 -0.00336 0.00000 -0.02812 -0.02824 2.61180 R6 2.12221 0.00002 0.00000 0.00317 0.00317 2.12538 R7 2.12668 -0.00007 0.00000 -0.00363 -0.00363 2.12305 R8 2.87847 -0.00051 0.00000 -0.01360 -0.01315 2.86532 R9 2.81892 -0.00041 0.00000 -0.00331 -0.00308 2.81584 R10 2.12926 0.00003 0.00000 -0.00152 -0.00152 2.12774 R11 2.11892 0.00003 0.00000 0.00254 0.00254 2.12146 R12 2.81571 0.00010 0.00000 0.00891 0.00903 2.82475 R13 2.65734 0.00293 0.00000 0.01636 0.01629 2.67362 R14 2.65642 0.00306 0.00000 0.02579 0.02575 2.68217 R15 2.81639 -0.00087 0.00000 -0.00993 -0.00995 2.80644 R16 2.30577 0.00177 0.00000 0.00665 0.00665 2.31242 R17 2.81582 -0.00008 0.00000 0.00399 0.00404 2.81986 R18 2.30517 0.00222 0.00000 0.00699 0.00699 2.31217 R19 2.06555 -0.00025 0.00000 -0.00306 -0.00306 2.06248 R20 2.66221 0.00144 0.00000 0.00795 0.00789 2.67010 R21 4.07813 -0.00120 0.00000 0.02197 0.02181 4.09994 R22 2.06610 -0.00015 0.00000 0.00249 0.00249 2.06859 R23 4.09424 -0.00115 0.00000 -0.05654 -0.05647 4.03778 R24 2.08309 -0.00010 0.00000 0.00175 0.00175 2.08484 R25 2.08329 -0.00016 0.00000 0.00203 0.00203 2.08531 A1 2.10114 0.00031 0.00000 -0.00505 -0.00697 2.09417 A2 2.10847 0.00045 0.00000 -0.00841 -0.01022 2.09825 A3 2.06105 -0.00075 0.00000 -0.00263 -0.00420 2.05685 A4 2.10284 -0.00038 0.00000 -0.00376 -0.00393 2.09892 A5 2.06314 0.00085 0.00000 0.00766 0.00778 2.07093 A6 2.10467 -0.00045 0.00000 -0.00598 -0.00606 2.09861 A7 1.85602 0.00009 0.00000 0.01423 0.01434 1.87036 A8 1.91644 -0.00009 0.00000 -0.02161 -0.02156 1.89488 A9 1.91649 -0.00021 0.00000 -0.02374 -0.02363 1.89286 A10 1.90769 -0.00035 0.00000 0.01504 0.01515 1.92285 A11 1.88419 -0.00002 0.00000 0.01259 0.01266 1.89685 A12 1.97871 0.00056 0.00000 0.00508 0.00388 1.98259 A13 1.90115 -0.00005 0.00000 0.01450 0.01460 1.91575 A14 1.92103 0.00034 0.00000 -0.01572 -0.01536 1.90567 A15 1.97692 -0.00042 0.00000 0.00943 0.00830 1.98522 A16 1.86120 -0.00005 0.00000 0.00033 0.00029 1.86149 A17 1.86603 0.00030 0.00000 0.00674 0.00687 1.87289 A18 1.93282 -0.00011 0.00000 -0.01441 -0.01417 1.91865 A19 1.88376 0.00032 0.00000 -0.00163 -0.00172 1.88204 A20 1.90513 -0.00081 0.00000 -0.00505 -0.00512 1.90001 A21 2.02312 0.00164 0.00000 0.01242 0.01245 2.03557 A22 2.35492 -0.00083 0.00000 -0.00735 -0.00732 2.34760 A23 1.90515 -0.00105 0.00000 -0.00299 -0.00297 1.90218 A24 2.02442 0.00143 0.00000 0.01484 0.01478 2.03919 A25 2.35358 -0.00038 0.00000 -0.01172 -0.01178 2.34180 A26 2.11325 -0.00066 0.00000 0.01439 0.01433 2.12758 A27 1.86480 0.00090 0.00000 0.01323 0.01319 1.87800 A28 1.71705 -0.00040 0.00000 -0.03282 -0.03230 1.68475 A29 2.19421 -0.00004 0.00000 -0.00828 -0.00903 2.18519 A30 1.56042 0.00001 0.00000 0.01579 0.01609 1.57650 A31 1.89076 -0.00013 0.00000 -0.02490 -0.02558 1.86518 A32 1.86567 0.00065 0.00000 -0.00404 -0.00412 1.86155 A33 2.09548 -0.00028 0.00000 -0.03210 -0.03357 2.06191 A34 1.79080 -0.00054 0.00000 -0.01401 -0.01339 1.77740 A35 2.20648 -0.00033 0.00000 -0.01463 -0.01877 2.18771 A36 1.86046 -0.00011 0.00000 0.02471 0.02404 1.88450 A37 1.53254 0.00042 0.00000 0.07985 0.08064 1.61319 A38 2.07071 -0.00015 0.00000 0.02769 0.02606 2.09677 A39 1.70331 -0.00043 0.00000 -0.03084 -0.03006 1.67325 A40 2.09297 0.00056 0.00000 -0.02095 -0.02304 2.06993 A41 1.67668 0.00020 0.00000 -0.03909 -0.03896 1.63772 A42 2.04151 -0.00028 0.00000 -0.04227 -0.04202 1.99948 A43 1.70175 -0.00007 0.00000 0.15507 0.15603 1.85778 A44 2.10609 0.00018 0.00000 0.00414 0.00403 2.11012 A45 1.67851 0.00007 0.00000 -0.02505 -0.02495 1.65356 A46 2.08761 0.00007 0.00000 -0.00573 -0.00580 2.08182 A47 1.64145 0.00001 0.00000 0.02059 0.02027 1.66172 A48 2.02688 -0.00022 0.00000 -0.00855 -0.00877 2.01811 A49 1.72357 -0.00015 0.00000 0.03314 0.03343 1.75699 D1 0.02225 -0.00002 0.00000 0.14775 0.14769 0.16994 D2 -2.95094 -0.00009 0.00000 0.16219 0.16238 -2.78857 D3 2.99586 0.00016 0.00000 0.03986 0.03956 3.03542 D4 0.02267 0.00009 0.00000 0.05430 0.05425 0.07692 D5 -2.69075 -0.00018 0.00000 -0.20485 -0.20516 -2.89591 D6 1.82611 -0.00013 0.00000 -0.14807 -0.14748 1.67863 D7 0.02458 0.00007 0.00000 -0.30700 -0.30670 -0.28212 D8 0.61956 -0.00035 0.00000 -0.09683 -0.09710 0.52246 D9 -1.14677 -0.00030 0.00000 -0.04005 -0.03942 -1.18618 D10 -2.94829 -0.00010 0.00000 -0.19898 -0.19864 3.13626 D11 -0.56832 0.00009 0.00000 -0.02254 -0.02277 -0.59108 D12 1.14970 0.00018 0.00000 -0.01286 -0.01352 1.13618 D13 2.96030 0.00007 0.00000 0.00940 0.00916 2.96946 D14 2.74186 0.00002 0.00000 -0.00831 -0.00830 2.73357 D15 -1.82331 0.00011 0.00000 0.00137 0.00096 -1.82235 D16 -0.01271 -0.00001 0.00000 0.02363 0.02363 0.01093 D17 2.22354 -0.00028 0.00000 -0.04822 -0.04822 2.17532 D18 0.18873 -0.00038 0.00000 -0.04813 -0.04818 0.14055 D19 -1.98557 -0.00020 0.00000 -0.02398 -0.02391 -2.00948 D20 0.19381 -0.00013 0.00000 -0.06173 -0.06171 0.13210 D21 -1.84100 -0.00023 0.00000 -0.06164 -0.06168 -1.90267 D22 2.26788 -0.00005 0.00000 -0.03748 -0.03740 2.23048 D23 -1.90893 -0.00022 0.00000 -0.09177 -0.09168 -2.00061 D24 2.33945 -0.00032 0.00000 -0.09168 -0.09165 2.24780 D25 0.16514 -0.00014 0.00000 -0.06752 -0.06737 0.09777 D26 2.59311 0.00021 0.00000 -0.01028 -0.01031 2.58280 D27 0.85425 0.00009 0.00000 0.00581 0.00586 0.86011 D28 -0.92266 0.00029 0.00000 -0.04068 -0.04063 -0.96329 D29 -1.67358 0.00019 0.00000 0.00099 0.00095 -1.67263 D30 2.87074 0.00007 0.00000 0.01708 0.01712 2.88786 D31 1.09384 0.00027 0.00000 -0.02941 -0.02937 1.06447 D32 0.44242 0.00008 0.00000 0.03210 0.03199 0.47442 D33 -1.29644 -0.00004 0.00000 0.04819 0.04816 -1.24828 D34 -3.07334 0.00017 0.00000 0.00170 0.00167 -3.07167 D35 -0.69494 0.00062 0.00000 0.10288 0.10335 -0.59159 D36 1.08686 0.00021 0.00000 0.05058 0.05043 1.13730 D37 2.86046 0.00018 0.00000 0.19751 0.19726 3.05772 D38 1.39929 0.00051 0.00000 0.13107 0.13151 1.53079 D39 -3.10210 0.00010 0.00000 0.07877 0.07859 -3.02351 D40 -1.32850 0.00007 0.00000 0.22571 0.22541 -1.10308 D41 -2.86284 0.00057 0.00000 0.12778 0.12832 -2.73451 D42 -1.08103 0.00016 0.00000 0.07548 0.07541 -1.00563 D43 0.69257 0.00013 0.00000 0.22242 0.22223 0.91480 D44 0.01324 -0.00008 0.00000 0.01851 0.01825 0.03149 D45 -3.12335 -0.00009 0.00000 0.01543 0.01497 -3.10838 D46 -0.00068 0.00003 0.00000 -0.00826 -0.00801 -0.00868 D47 3.13263 0.00003 0.00000 0.00504 0.00561 3.13824 D48 -2.69990 -0.00031 0.00000 -0.05684 -0.05723 -2.75713 D49 -0.02124 0.00011 0.00000 -0.02220 -0.02217 -0.04341 D50 1.93587 0.00006 0.00000 -0.05811 -0.05870 1.87717 D51 0.43534 -0.00028 0.00000 -0.05284 -0.05304 0.38230 D52 3.11399 0.00013 0.00000 -0.01820 -0.01797 3.09602 D53 -1.21208 0.00009 0.00000 -0.05411 -0.05450 -1.26658 D54 -0.01270 0.00005 0.00000 -0.00556 -0.00566 -0.01836 D55 2.66153 0.00006 0.00000 -0.10321 -0.10281 2.55872 D56 -1.96660 0.00016 0.00000 -0.02558 -0.02516 -1.99176 D57 3.13940 0.00003 0.00000 -0.02261 -0.02279 3.11660 D58 -0.46956 0.00005 0.00000 -0.12026 -0.11995 -0.58950 D59 1.18549 0.00014 0.00000 -0.04263 -0.04230 1.14320 D60 0.02001 -0.00006 0.00000 0.01651 0.01666 0.03667 D61 -2.61570 -0.00013 0.00000 0.12801 0.12752 -2.48817 D62 1.92554 -0.00045 0.00000 0.00952 0.00997 1.93551 D63 2.67108 0.00018 0.00000 0.06138 0.06146 2.73254 D64 0.03538 0.00012 0.00000 0.17289 0.17233 0.20770 D65 -1.70658 -0.00020 0.00000 0.05440 0.05478 -1.65180 D66 -1.81457 0.00006 0.00000 0.05794 0.05776 -1.75681 D67 1.83291 0.00000 0.00000 0.16945 0.16863 2.00154 D68 0.09096 -0.00032 0.00000 0.05096 0.05108 0.14203 D69 -1.01087 -0.00079 0.00000 -0.02758 -0.02766 -1.03853 D70 -3.10581 -0.00059 0.00000 -0.04147 -0.04187 3.13550 D71 1.11274 -0.00033 0.00000 -0.01971 -0.01945 1.09328 D72 -3.12888 -0.00008 0.00000 -0.04224 -0.04208 3.11222 D73 1.05936 0.00011 0.00000 -0.05613 -0.05629 1.00307 D74 -1.00528 0.00038 0.00000 -0.03437 -0.03387 -1.03915 D75 0.92540 -0.00001 0.00000 -0.03372 -0.03263 0.89277 D76 -1.16955 0.00018 0.00000 -0.04761 -0.04683 -1.21638 D77 3.04900 0.00045 0.00000 -0.02585 -0.02442 3.02459 D78 0.87662 0.00029 0.00000 -0.05380 -0.05407 0.82255 D79 2.99661 0.00049 0.00000 -0.04983 -0.05052 2.94609 D80 -1.24044 0.00024 0.00000 -0.04901 -0.04881 -1.28926 D81 -1.08116 -0.00016 0.00000 -0.05252 -0.05249 -1.13365 D82 1.03883 0.00003 0.00000 -0.04854 -0.04894 0.98989 D83 3.08497 -0.00022 0.00000 -0.04772 -0.04724 3.03773 D84 2.97695 0.00006 0.00000 -0.06912 -0.07016 2.90679 D85 -1.18624 0.00026 0.00000 -0.06515 -0.06661 -1.25286 D86 0.85989 0.00001 0.00000 -0.06433 -0.06491 0.79498 Item Value Threshold Converged? Maximum Force 0.003356 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.388452 0.001800 NO RMS Displacement 0.065995 0.001200 NO Predicted change in Energy=-9.933715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295713 0.142132 1.135441 2 1 0 -2.258080 0.695163 2.087241 3 6 0 -2.519465 -1.240298 1.137546 4 1 0 -2.816113 -1.752934 2.065749 5 6 0 -2.246995 -1.387574 -1.342352 6 1 0 -1.425837 -1.824559 -1.974571 7 1 0 -3.222564 -1.702829 -1.801774 8 6 0 -2.122183 0.123364 -1.365628 9 1 0 -3.092016 0.580260 -1.709774 10 1 0 -1.342917 0.417649 -2.118244 11 8 0 0.504979 -0.674571 2.358476 12 6 0 0.546473 0.352671 1.386483 13 6 0 0.145829 -1.880366 1.701510 14 6 0 0.157686 -0.215459 0.070576 15 1 0 0.442915 0.259592 -0.869726 16 6 0 -0.060245 -1.599871 0.250465 17 1 0 0.204158 -2.381324 -0.469036 18 8 0 0.877945 1.464045 1.776824 19 8 0 0.064827 -2.884662 2.395694 20 6 0 -1.796573 0.720982 -0.034752 21 1 0 -1.620535 1.809964 -0.051742 22 6 0 -2.151984 -1.972871 0.024666 23 1 0 -2.169456 -3.075119 0.074228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101446 0.000000 3 C 1.400422 2.171693 0.000000 4 H 2.174296 2.510984 1.101071 0.000000 5 C 2.912359 4.012484 2.499165 3.474556 0.000000 6 H 3.781102 4.851799 3.350023 4.273428 1.124703 7 H 3.590288 4.669586 3.057431 3.889145 1.123472 8 C 2.507152 3.502532 2.878070 3.971950 1.516262 9 H 2.986855 3.889212 3.427751 4.446852 2.172885 10 H 3.401499 4.312846 3.838388 4.938374 2.162914 11 O 3.163335 3.095841 3.310283 3.504026 4.666675 12 C 2.861009 2.910994 3.464029 4.025166 4.275331 13 C 3.220568 3.544139 2.798488 2.986973 3.903017 14 C 2.698328 3.275988 3.058735 3.897181 3.025345 15 H 3.396258 4.028492 3.880013 4.825819 3.189380 16 C 2.969018 3.670341 2.638933 3.303557 2.713671 17 H 3.897632 4.697015 3.361721 3.992749 2.785385 18 O 3.497274 3.243793 4.389139 4.906984 5.256067 19 O 4.040033 4.278574 3.311410 3.112794 4.643144 20 C 1.397698 2.171753 2.396555 3.401739 2.521648 21 H 2.155674 2.494893 3.395081 4.313631 3.504622 22 C 2.393265 3.374001 1.382103 2.157652 1.490080 23 H 3.390106 4.274939 2.149354 2.476388 2.204659 6 7 8 9 10 6 H 0.000000 7 H 1.809116 0.000000 8 C 2.156412 2.176244 0.000000 9 H 2.937588 2.288669 1.125951 0.000000 10 H 2.248337 2.851255 1.122627 1.803507 0.000000 11 O 4.881170 5.679750 4.626838 5.573475 4.964744 12 C 4.463970 5.347495 3.840368 4.783012 3.982101 13 C 3.998352 4.863186 4.308845 5.308029 4.699761 14 C 3.046207 4.140538 2.715749 3.789905 2.728291 15 H 3.009420 4.260932 2.616143 3.647498 2.184714 16 C 2.620327 3.771279 3.135743 4.217480 3.365474 17 H 2.287686 3.738846 3.534007 4.601649 3.598275 18 O 5.495025 6.296795 4.546779 5.357054 4.604207 19 O 4.737628 5.460989 5.289497 6.231068 5.767377 20 C 3.221820 3.321246 1.494792 2.122186 2.153777 21 H 4.116423 4.238965 2.196035 2.535054 2.507198 22 C 2.132190 2.134232 2.515553 3.226518 3.310777 23 H 2.512856 2.551784 3.507950 4.170801 4.205893 11 12 13 14 15 11 O 0.000000 12 C 1.414821 0.000000 13 C 1.419343 2.290462 0.000000 14 C 2.359212 1.485105 2.330665 0.000000 15 H 3.361219 2.260501 3.358412 1.091420 0.000000 16 C 2.370520 2.339031 1.492205 1.412958 2.228363 17 H 3.316372 3.321877 2.228370 2.232558 2.681790 18 O 2.247465 1.223679 3.424434 2.500157 2.940099 19 O 2.253802 3.425028 1.223546 3.541107 4.548874 20 C 3.601701 2.765037 3.681650 2.169596 2.434208 21 H 4.062003 2.981294 4.451119 2.698030 2.707503 22 C 3.767188 3.813708 2.846104 2.902617 3.537984 23 H 4.258288 4.565965 3.071811 3.686904 4.340027 16 17 18 19 20 16 C 0.000000 17 H 1.094651 0.000000 18 O 3.549303 4.503858 0.000000 19 O 2.503665 2.911948 4.467148 0.000000 20 C 2.912480 3.716966 3.314664 4.729963 0.000000 21 H 3.762021 4.590265 3.115399 5.556069 1.103249 22 C 2.136700 2.441717 4.905397 3.371556 2.717848 23 H 2.579959 2.531903 5.726211 3.227615 3.815928 21 22 23 21 H 0.000000 22 C 3.820748 0.000000 23 H 4.917440 1.103500 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 -0.713805 0.519104 1.487592 2 1 0 -0.016084 0.918603 2.240432 3 6 0 -0.864079 -0.865103 1.337355 4 1 0 -0.414347 -1.554630 2.068553 5 6 0 -2.426129 -0.585245 -0.593320 6 1 0 -2.291517 -0.783313 -1.692230 7 1 0 -3.439026 -0.978180 -0.307257 8 6 0 -2.361320 0.911714 -0.361020 9 1 0 -3.292094 1.255030 0.171483 10 1 0 -2.344846 1.438526 -1.352226 11 8 0 2.134029 -0.017188 0.219160 12 6 0 1.470712 1.140115 -0.252408 13 6 0 1.420830 -1.149803 -0.253138 14 6 0 0.267290 0.725564 -1.017563 15 1 0 -0.198901 1.378468 -1.757548 16 6 0 0.246967 -0.686883 -1.049647 17 1 0 -0.071932 -1.296465 -1.901101 18 8 0 1.976079 2.217078 0.034205 19 8 0 1.859510 -2.248480 0.059165 20 6 0 -1.192067 1.342634 0.464546 21 1 0 -1.084697 2.435329 0.572469 22 6 0 -1.388807 -1.350278 0.154361 23 1 0 -1.361047 -2.435563 -0.043369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549365 0.8759002 0.6580872 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 469.7207003929 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999695 -0.017732 -0.006980 0.015717 Ang= -2.83 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) = -0.471809357042E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 0.006434320 -0.004263482 -0.004428169 2 1 -0.006221019 0.001427637 -0.001083237 3 6 -0.002257911 0.011161695 0.014111015 4 1 0.000242664 0.000398766 0.000976735 5 6 0.005321398 -0.002688771 -0.000989322 6 1 -0.001742285 -0.001558727 -0.001900231 7 1 -0.000415774 0.000283513 0.000517118 8 6 -0.001552777 0.004208670 0.002167908 9 1 -0.000161300 -0.000478517 -0.000278535 10 1 -0.000436616 0.001489847 -0.000223897 11 8 -0.001279232 -0.004675592 -0.006619783 12 6 0.000115745 0.000261445 0.003909347 13 6 0.000381428 0.002352286 0.006429799 14 6 -0.004077017 0.000563969 -0.000043516 15 1 0.001345028 0.001381869 0.000595675 16 6 0.005651897 -0.000795317 0.002295426 17 1 -0.004541371 0.000416888 -0.001943416 18 8 -0.001676408 -0.007203664 -0.000638040 19 8 0.002120939 0.008554006 -0.002949574 20 6 -0.008833937 -0.001694254 -0.000019745 21 1 0.008366087 -0.001467558 0.000903291 22 6 0.001681226 -0.007306772 -0.010404787 23 1 0.001534917 -0.000367936 -0.000384060 ------------------------------------------------------------------- Cartesian Forces: Max 0.014111015 RMS 0.004171013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013565930 RMS 0.002101094 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 --- -0.07932 0.00051 0.00338 0.00857 0.01041 Eigenvalues --- 0.01141 0.01200 0.01264 0.01784 0.01974 Eigenvalues --- 0.02109 0.02578 0.02662 0.02929 0.03028 Eigenvalues --- 0.03489 0.03626 0.03795 0.04054 0.04175 Eigenvalues --- 0.04375 0.04539 0.04671 0.04899 0.05895 Eigenvalues --- 0.06125 0.06636 0.07343 0.07924 0.07984 Eigenvalues --- 0.08345 0.09275 0.09473 0.10156 0.10638 Eigenvalues --- 0.12276 0.13014 0.15777 0.16477 0.21532 Eigenvalues --- 0.26102 0.29113 0.33436 0.34732 0.36440 Eigenvalues --- 0.38514 0.40030 0.40110 0.40183 0.40597 Eigenvalues --- 0.40861 0.41305 0.41398 0.43125 0.44324 Eigenvalues --- 0.45405 0.49566 0.52513 0.57543 0.64131 Eigenvalues --- 0.76918 0.94700 1.01565 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.60056 0.56442 -0.15696 0.13675 -0.12981 D11 D14 D32 D35 D48 1 0.12583 0.12200 -0.11821 0.10781 -0.10723 RFO step: Lambda0=1.475094341D-04 Lambda=-6.09342721D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04236998 RMS(Int)= 0.00162563 Iteration 2 RMS(Cart)= 0.00158057 RMS(Int)= 0.00032447 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00032445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08143 -0.00043 0.00000 -0.00034 -0.00034 2.08109 R2 2.64641 -0.00482 0.00000 -0.00603 -0.00604 2.64037 R3 2.64127 -0.00269 0.00000 -0.01362 -0.01346 2.62781 R4 2.08072 0.00057 0.00000 -0.00077 -0.00077 2.07995 R5 2.61180 0.01357 0.00000 0.02616 0.02599 2.63779 R6 2.12538 0.00040 0.00000 -0.00206 -0.00206 2.12332 R7 2.12305 0.00007 0.00000 0.00359 0.00359 2.12664 R8 2.86532 0.00399 0.00000 0.01537 0.01525 2.88057 R9 2.81584 0.00120 0.00000 0.00241 0.00220 2.81805 R10 2.12774 0.00003 0.00000 0.00005 0.00005 2.12779 R11 2.12146 0.00024 0.00000 0.00014 0.00014 2.12160 R12 2.82475 -0.00093 0.00000 -0.00791 -0.00780 2.81695 R13 2.67362 -0.00592 0.00000 -0.00909 -0.00918 2.66444 R14 2.68217 -0.01014 0.00000 -0.02452 -0.02457 2.65760 R15 2.80644 -0.00110 0.00000 0.00277 0.00277 2.80921 R16 2.31242 -0.00720 0.00000 -0.00686 -0.00686 2.30556 R17 2.81986 0.00007 0.00000 -0.00051 -0.00045 2.81941 R18 2.31217 -0.00884 0.00000 -0.00687 -0.00687 2.30530 R19 2.06248 0.00044 0.00000 0.00097 0.00097 2.06345 R20 2.67010 -0.00079 0.00000 -0.00925 -0.00904 2.66106 R21 4.09994 -0.00100 0.00000 0.01580 0.01576 4.11570 R22 2.06859 -0.00012 0.00000 -0.00191 -0.00191 2.06669 R23 4.03778 -0.00077 0.00000 0.02322 0.02333 4.06111 R24 2.08484 -0.00013 0.00000 -0.00120 -0.00120 2.08363 R25 2.08531 0.00033 0.00000 -0.00144 -0.00144 2.08387 A1 2.09417 -0.00205 0.00000 -0.00229 -0.00344 2.09073 A2 2.09825 -0.00080 0.00000 0.00937 0.00839 2.10665 A3 2.05685 0.00324 0.00000 0.01099 0.01061 2.06746 A4 2.09892 0.00046 0.00000 0.00205 0.00198 2.10090 A5 2.07093 -0.00283 0.00000 -0.01019 -0.01014 2.06079 A6 2.09861 0.00237 0.00000 0.00963 0.00958 2.10819 A7 1.87036 -0.00083 0.00000 -0.01552 -0.01532 1.85503 A8 1.89488 0.00114 0.00000 0.01955 0.01927 1.91415 A9 1.89286 0.00067 0.00000 0.02060 0.02035 1.91321 A10 1.92285 0.00012 0.00000 -0.01412 -0.01412 1.90873 A11 1.89685 0.00025 0.00000 -0.01299 -0.01302 1.88383 A12 1.98259 -0.00132 0.00000 0.00201 0.00164 1.98423 A13 1.91575 0.00059 0.00000 -0.00246 -0.00247 1.91328 A14 1.90567 -0.00028 0.00000 0.00734 0.00722 1.91289 A15 1.98522 0.00023 0.00000 -0.00654 -0.00630 1.97892 A16 1.86149 -0.00026 0.00000 -0.00351 -0.00347 1.85802 A17 1.87289 -0.00026 0.00000 0.00345 0.00336 1.87626 A18 1.91865 -0.00004 0.00000 0.00170 0.00164 1.92029 A19 1.88204 0.00100 0.00000 0.00241 0.00238 1.88443 A20 1.90001 0.00111 0.00000 0.00119 0.00121 1.90123 A21 2.03557 -0.00264 0.00000 -0.00814 -0.00816 2.02741 A22 2.34760 0.00153 0.00000 0.00693 0.00691 2.35451 A23 1.90218 0.00173 0.00000 0.00224 0.00235 1.90453 A24 2.03919 -0.00405 0.00000 -0.01210 -0.01218 2.02702 A25 2.34180 0.00231 0.00000 0.00991 0.00984 2.35164 A26 2.12758 0.00036 0.00000 -0.01534 -0.01521 2.11237 A27 1.87800 -0.00192 0.00000 -0.00625 -0.00626 1.87174 A28 1.68475 0.00124 0.00000 0.02531 0.02548 1.71023 A29 2.18519 0.00125 0.00000 0.01947 0.01938 2.20456 A30 1.57650 -0.00099 0.00000 -0.02878 -0.02854 1.54796 A31 1.86518 0.00068 0.00000 0.01080 0.01045 1.87563 A32 1.86155 -0.00192 0.00000 0.00090 0.00074 1.86230 A33 2.06191 0.00130 0.00000 0.02625 0.02554 2.08745 A34 1.77740 0.00172 0.00000 0.00479 0.00499 1.78240 A35 2.18771 0.00104 0.00000 0.01228 0.01086 2.19857 A36 1.88450 -0.00003 0.00000 -0.00804 -0.00825 1.87625 A37 1.61319 -0.00194 0.00000 -0.05489 -0.05451 1.55867 A38 2.09677 0.00100 0.00000 -0.00152 -0.00188 2.09488 A39 1.67325 0.00113 0.00000 0.01567 0.01564 1.68888 A40 2.06993 -0.00070 0.00000 0.01963 0.01792 2.08785 A41 1.63772 -0.00056 0.00000 0.00170 0.00158 1.63930 A42 1.99948 0.00051 0.00000 0.02591 0.02390 2.02339 A43 1.85778 -0.00212 0.00000 -0.10699 -0.10614 1.75164 A44 2.11012 -0.00078 0.00000 -0.00695 -0.00691 2.10321 A45 1.65356 0.00005 0.00000 0.01831 0.01812 1.67168 A46 2.08182 0.00092 0.00000 0.00986 0.00999 2.09180 A47 1.66172 -0.00044 0.00000 -0.00526 -0.00523 1.65649 A48 2.01811 0.00002 0.00000 0.00214 0.00192 2.02003 A49 1.75699 -0.00007 0.00000 -0.02702 -0.02686 1.73013 D1 0.16994 -0.00157 0.00000 -0.09982 -0.09964 0.07029 D2 -2.78857 -0.00183 0.00000 -0.11001 -0.10957 -2.89813 D3 3.03542 -0.00013 0.00000 -0.02640 -0.02667 3.00875 D4 0.07692 -0.00039 0.00000 -0.03659 -0.03660 0.04032 D5 -2.89591 0.00235 0.00000 0.11255 0.11268 -2.78323 D6 1.67863 0.00215 0.00000 0.10144 0.10179 1.78042 D7 -0.28212 0.00418 0.00000 0.21199 0.21230 -0.06982 D8 0.52246 0.00111 0.00000 0.04087 0.04096 0.56342 D9 -1.18618 0.00090 0.00000 0.02976 0.03007 -1.15611 D10 3.13626 0.00294 0.00000 0.14031 0.14058 -3.00635 D11 -0.59108 0.00021 0.00000 0.00979 0.00960 -0.58148 D12 1.13618 -0.00042 0.00000 0.01368 0.01329 1.14948 D13 2.96946 -0.00025 0.00000 -0.00457 -0.00480 2.96466 D14 2.73357 0.00015 0.00000 0.00042 0.00046 2.73403 D15 -1.82235 -0.00047 0.00000 0.00431 0.00416 -1.81820 D16 0.01093 -0.00031 0.00000 -0.01394 -0.01394 -0.00301 D17 2.17532 -0.00092 0.00000 -0.05864 -0.05874 2.11658 D18 0.14055 -0.00078 0.00000 -0.05724 -0.05730 0.08325 D19 -2.00948 -0.00068 0.00000 -0.06037 -0.06041 -2.06989 D20 0.13210 -0.00065 0.00000 -0.04337 -0.04336 0.08874 D21 -1.90267 -0.00051 0.00000 -0.04196 -0.04192 -1.94459 D22 2.23048 -0.00040 0.00000 -0.04510 -0.04503 2.18546 D23 -2.00061 -0.00013 0.00000 -0.01733 -0.01734 -2.01795 D24 2.24780 0.00002 0.00000 -0.01592 -0.01590 2.23191 D25 0.09777 0.00012 0.00000 -0.01906 -0.01900 0.07877 D26 2.58280 0.00053 0.00000 0.06013 0.06012 2.64292 D27 0.86011 0.00089 0.00000 0.04306 0.04329 0.90340 D28 -0.96329 0.00119 0.00000 0.07587 0.07592 -0.88737 D29 -1.67263 0.00003 0.00000 0.04589 0.04577 -1.62686 D30 2.88786 0.00039 0.00000 0.02882 0.02894 2.91680 D31 1.06447 0.00070 0.00000 0.06163 0.06156 1.12603 D32 0.47442 -0.00054 0.00000 0.01944 0.01934 0.49376 D33 -1.24828 -0.00018 0.00000 0.00237 0.00251 -1.24577 D34 -3.07167 0.00013 0.00000 0.03518 0.03513 -3.03654 D35 -0.59159 -0.00138 0.00000 -0.00985 -0.00973 -0.60131 D36 1.13730 -0.00023 0.00000 0.00921 0.00917 1.14646 D37 3.05772 -0.00278 0.00000 -0.10412 -0.10445 2.95327 D38 1.53079 -0.00067 0.00000 -0.01468 -0.01448 1.51632 D39 -3.02351 0.00047 0.00000 0.00438 0.00441 -3.01910 D40 -1.10308 -0.00208 0.00000 -0.10895 -0.10920 -1.21229 D41 -2.73451 -0.00115 0.00000 -0.01605 -0.01588 -2.75039 D42 -1.00563 0.00000 0.00000 0.00301 0.00302 -1.00261 D43 0.91480 -0.00255 0.00000 -0.11031 -0.11060 0.80420 D44 0.03149 -0.00018 0.00000 -0.01034 -0.01044 0.02105 D45 -3.10838 0.00017 0.00000 -0.00474 -0.00495 -3.11333 D46 -0.00868 0.00030 0.00000 0.00575 0.00585 -0.00283 D47 3.13824 -0.00008 0.00000 -0.00253 -0.00226 3.13599 D48 -2.75713 0.00047 0.00000 0.01037 0.01027 -2.74687 D49 -0.04341 0.00006 0.00000 0.01134 0.01136 -0.03205 D50 1.87717 0.00081 0.00000 0.03108 0.03080 1.90797 D51 0.38230 0.00002 0.00000 0.00333 0.00329 0.38559 D52 3.09602 -0.00039 0.00000 0.00430 0.00438 3.10040 D53 -1.26658 0.00035 0.00000 0.02403 0.02382 -1.24276 D54 -0.01836 -0.00028 0.00000 0.00116 0.00110 -0.01725 D55 2.55872 0.00062 0.00000 0.06149 0.06178 2.62051 D56 -1.99176 -0.00028 0.00000 0.00772 0.00787 -1.98389 D57 3.11660 0.00016 0.00000 0.01135 0.01124 3.12785 D58 -0.58950 0.00106 0.00000 0.07168 0.07192 -0.51758 D59 1.14320 0.00016 0.00000 0.01792 0.01801 1.16121 D60 0.03667 0.00006 0.00000 -0.00755 -0.00751 0.02916 D61 -2.48817 -0.00091 0.00000 -0.07887 -0.07898 -2.56715 D62 1.93551 0.00115 0.00000 -0.00515 -0.00504 1.93047 D63 2.73254 -0.00069 0.00000 -0.01765 -0.01760 2.71494 D64 0.20770 -0.00166 0.00000 -0.08898 -0.08907 0.11863 D65 -1.65180 0.00040 0.00000 -0.01525 -0.01514 -1.66694 D66 -1.75681 -0.00086 0.00000 -0.03767 -0.03773 -1.79454 D67 2.00154 -0.00183 0.00000 -0.10900 -0.10920 1.89234 D68 0.14203 0.00023 0.00000 -0.03527 -0.03526 0.10677 D69 -1.03853 0.00174 0.00000 0.01578 0.01552 -1.02301 D70 3.13550 0.00066 0.00000 0.01487 0.01490 -3.13279 D71 1.09328 0.00080 0.00000 0.01075 0.01042 1.10371 D72 3.11222 0.00142 0.00000 0.03327 0.03327 -3.13769 D73 1.00307 0.00034 0.00000 0.03236 0.03265 1.03572 D74 -1.03915 0.00048 0.00000 0.02824 0.02817 -1.01097 D75 0.89277 0.00030 0.00000 0.02092 0.02108 0.91385 D76 -1.21638 -0.00078 0.00000 0.02002 0.02046 -1.19592 D77 3.02459 -0.00064 0.00000 0.01590 0.01599 3.04057 D78 0.82255 0.00011 0.00000 0.03548 0.03540 0.85795 D79 2.94609 -0.00074 0.00000 0.03051 0.03042 2.97651 D80 -1.28926 -0.00084 0.00000 0.02597 0.02606 -1.26320 D81 -1.13365 0.00150 0.00000 0.03527 0.03538 -1.09827 D82 0.98989 0.00065 0.00000 0.03030 0.03041 1.02030 D83 3.03773 0.00054 0.00000 0.02576 0.02604 3.06377 D84 2.90679 0.00123 0.00000 0.04893 0.04864 2.95544 D85 -1.25286 0.00038 0.00000 0.04396 0.04367 -1.20918 D86 0.79498 0.00028 0.00000 0.03941 0.03931 0.83429 Item Value Threshold Converged? Maximum Force 0.013566 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.285866 0.001800 NO RMS Displacement 0.042631 0.001200 NO Predicted change in Energy=-3.785254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335094 0.160930 1.111158 2 1 0 -2.409354 0.750737 2.038193 3 6 0 -2.533683 -1.221560 1.150189 4 1 0 -2.828620 -1.715149 2.088719 5 6 0 -2.247509 -1.399330 -1.334162 6 1 0 -1.466319 -1.863639 -1.994967 7 1 0 -3.243344 -1.700448 -1.763231 8 6 0 -2.117843 0.118926 -1.375097 9 1 0 -3.083505 0.571294 -1.736605 10 1 0 -1.331297 0.409756 -2.121571 11 8 0 0.545962 -0.713455 2.355074 12 6 0 0.551024 0.335148 1.412525 13 6 0 0.193814 -1.898212 1.684152 14 6 0 0.155759 -0.206852 0.085916 15 1 0 0.433328 0.306208 -0.837144 16 6 0 -0.041575 -1.592256 0.242991 17 1 0 0.156464 -2.358900 -0.511390 18 8 0 0.869691 1.435123 1.833277 19 8 0 0.149968 -2.909065 2.365647 20 6 0 -1.809481 0.722381 -0.047379 21 1 0 -1.524974 1.787618 -0.056271 22 6 0 -2.146860 -1.972416 0.038884 23 1 0 -2.132413 -3.073453 0.098394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101264 0.000000 3 C 1.397225 2.166556 0.000000 4 H 2.172295 2.501786 1.100662 0.000000 5 C 2.902011 4.002719 2.507089 3.486193 0.000000 6 H 3.808105 4.898026 3.382830 4.307482 1.123613 7 H 3.542845 4.599421 3.036605 3.874239 1.125371 8 C 2.496082 3.483492 2.889100 3.983348 1.524333 9 H 2.972923 3.838722 3.442414 4.463843 2.178121 10 H 3.394121 4.310698 3.848551 4.948105 2.175374 11 O 3.257662 3.313331 3.345763 3.530175 4.678072 12 C 2.907035 3.054180 3.465195 4.010356 4.287714 13 C 3.311158 3.730786 2.860457 3.054881 3.913970 14 C 2.718591 3.362762 3.065193 3.897782 3.035510 15 H 3.388384 4.067679 3.884163 4.825647 3.216018 16 C 3.014566 3.784012 2.677878 3.345062 2.718599 17 H 3.897444 4.770078 3.360251 4.010700 2.716030 18 O 3.523588 3.355966 4.371216 4.864871 5.271027 19 O 4.144171 4.477892 3.395143 3.220887 4.660020 20 C 1.390578 2.170315 2.395318 3.397517 2.519789 21 H 2.159930 2.498805 3.395319 4.309276 3.508803 22 C 2.395071 3.388467 1.395857 2.175502 1.491245 23 H 3.395291 4.296970 2.167210 2.508204 2.206389 6 7 8 9 10 6 H 0.000000 7 H 1.799487 0.000000 8 C 2.176991 2.174287 0.000000 9 H 2.934441 2.277514 1.125979 0.000000 10 H 2.280918 2.870069 1.122702 1.801257 0.000000 11 O 4.929001 5.682730 4.658636 5.618314 4.982575 12 C 4.529386 5.350356 3.865287 4.814830 4.004814 13 C 4.036478 4.872126 4.332622 5.342365 4.704914 14 C 3.115470 4.147779 2.722124 3.797358 2.732131 15 H 3.107644 4.289782 2.613990 3.639700 2.185035 16 C 2.666833 3.779942 3.139625 4.225292 3.355978 17 H 2.253821 3.682304 3.472476 4.537025 3.531512 18 O 5.567246 6.299502 4.577270 5.396111 4.640749 19 O 4.766576 5.479321 5.320232 6.276681 5.774413 20 C 3.255512 3.297001 1.490664 2.121191 2.151434 21 H 4.134449 4.246541 2.208015 2.594607 2.490277 22 C 2.147444 2.126937 2.524658 3.240390 3.317749 23 H 2.507886 2.566117 3.516060 4.189986 4.207467 11 12 13 14 15 11 O 0.000000 12 C 1.409962 0.000000 13 C 1.406340 2.277998 0.000000 14 C 2.357538 1.486570 2.327339 0.000000 15 H 3.353007 2.252931 3.357643 1.091931 0.000000 16 C 2.361860 2.331066 1.491966 1.408175 2.235260 17 H 3.328034 3.333920 2.243666 2.233402 2.699180 18 O 2.234605 1.220051 3.404433 2.501810 2.931895 19 O 2.231059 3.405027 1.219911 3.535416 4.547103 20 C 3.658076 2.802366 3.725440 2.177937 2.413943 21 H 4.044592 2.928618 4.423647 2.612086 2.576682 22 C 3.768422 3.806615 2.862022 2.901979 3.552031 23 H 4.223255 4.532807 3.050763 3.667873 4.345155 16 17 18 19 20 16 C 0.000000 17 H 1.093643 0.000000 18 O 3.538988 4.516721 0.000000 19 O 2.505263 2.929175 4.435469 0.000000 20 C 2.927004 3.684365 3.350049 4.780120 0.000000 21 H 3.703185 4.497553 3.070678 5.543461 1.102612 22 C 2.149048 2.399474 4.891906 3.400964 2.717204 23 H 2.566410 2.474143 5.687680 3.221292 3.812335 21 22 23 21 H 0.000000 22 C 3.812303 0.000000 23 H 4.901318 1.102739 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 -0.796081 0.567690 1.483342 2 1 0 -0.213465 1.022477 2.299743 3 6 0 -0.875759 -0.823331 1.378697 4 1 0 -0.415314 -1.466300 2.144228 5 6 0 -2.409931 -0.652948 -0.596850 6 1 0 -2.305355 -0.908393 -1.686032 7 1 0 -3.412765 -1.049147 -0.274655 8 6 0 -2.384066 0.860872 -0.420017 9 1 0 -3.336777 1.200073 0.075072 10 1 0 -2.354558 1.357192 -1.426623 11 8 0 2.150482 0.001749 0.214549 12 6 0 1.466908 1.145019 -0.247676 13 6 0 1.458552 -1.132962 -0.245292 14 6 0 0.268381 0.713435 -1.013939 15 1 0 -0.194070 1.370960 -1.752935 16 6 0 0.272463 -0.694544 -1.037091 17 1 0 -0.096481 -1.324662 -1.851269 18 8 0 1.961637 2.221736 0.042927 19 8 0 1.930462 -2.213556 0.067438 20 6 0 -1.248197 1.339254 0.418454 21 1 0 -1.078278 2.428680 0.423919 22 6 0 -1.360950 -1.365776 0.187579 23 1 0 -1.281513 -2.450557 0.005999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583522 0.8609344 0.6527789 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 468.8903642435 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.009276 0.004674 -0.008150 Ang= 1.51 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) = -0.508192499749E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.001295252 -0.000523318 0.001718668 2 1 -0.002028297 0.000769494 -0.000683692 3 6 0.001319509 -0.001961922 -0.002712374 4 1 0.000342329 -0.000174575 -0.000181216 5 6 0.000651707 0.001003755 -0.000139956 6 1 -0.000355071 0.000054223 -0.000037170 7 1 -0.000288599 0.000403105 0.000522786 8 6 0.000123646 -0.001411572 0.000320103 9 1 -0.000114657 -0.000721316 0.000088338 10 1 -0.000408670 0.000325962 -0.000214123 11 8 0.000655839 0.001335902 0.000657350 12 6 -0.000865793 -0.000672443 0.000008809 13 6 -0.000662128 -0.000360965 -0.000802556 14 6 -0.000706905 0.000920812 0.000165587 15 1 0.000964517 0.000059455 0.000135379 16 6 0.002502190 -0.000819549 0.000040807 17 1 -0.001697368 0.000089514 -0.000644932 18 8 0.000232624 0.001172732 0.000431971 19 8 0.000254561 -0.001705873 0.000562471 20 6 -0.002168613 0.001154085 -0.001664589 21 1 0.002479013 -0.000672063 0.000116914 22 6 -0.001961491 0.001561162 0.001894915 23 1 0.000436404 0.000173393 0.000416511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712374 RMS 0.001052944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003115756 RMS 0.000481218 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 10 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07977 0.00097 0.00382 0.00858 0.01023 Eigenvalues --- 0.01106 0.01166 0.01252 0.01786 0.01957 Eigenvalues --- 0.02169 0.02585 0.02673 0.02925 0.03030 Eigenvalues --- 0.03531 0.03636 0.03795 0.04057 0.04167 Eigenvalues --- 0.04367 0.04530 0.04671 0.04886 0.05925 Eigenvalues --- 0.06124 0.06642 0.07345 0.07948 0.08018 Eigenvalues --- 0.08375 0.09436 0.09650 0.10217 0.10660 Eigenvalues --- 0.12305 0.13113 0.15807 0.16573 0.21601 Eigenvalues --- 0.26194 0.29158 0.33514 0.34813 0.36568 Eigenvalues --- 0.38603 0.40039 0.40113 0.40190 0.40604 Eigenvalues --- 0.40864 0.41308 0.41402 0.43175 0.44397 Eigenvalues --- 0.45469 0.49572 0.52609 0.57630 0.64249 Eigenvalues --- 0.77052 0.94711 1.01641 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.60027 0.56554 -0.15563 0.13739 -0.13290 D11 D14 D32 D35 D8 1 0.12428 0.12054 -0.11423 0.11051 -0.10635 RFO step: Lambda0=7.346636454D-06 Lambda=-1.46502951D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05844652 RMS(Int)= 0.00136713 Iteration 2 RMS(Cart)= 0.00188696 RMS(Int)= 0.00037713 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00037713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08109 -0.00003 0.00000 -0.00207 -0.00207 2.07901 R2 2.64037 0.00050 0.00000 0.00014 0.00032 2.64069 R3 2.62781 0.00073 0.00000 0.01041 0.01059 2.63840 R4 2.07995 -0.00017 0.00000 0.00017 0.00017 2.08012 R5 2.63779 -0.00312 0.00000 -0.01453 -0.01455 2.62324 R6 2.12332 -0.00025 0.00000 -0.00248 -0.00248 2.12084 R7 2.12664 -0.00005 0.00000 0.00090 0.00090 2.12754 R8 2.88057 -0.00151 0.00000 -0.00921 -0.00896 2.87161 R9 2.81805 -0.00027 0.00000 -0.00209 -0.00206 2.81599 R10 2.12779 -0.00022 0.00000 0.00053 0.00053 2.12832 R11 2.12160 -0.00006 0.00000 -0.00071 -0.00071 2.12089 R12 2.81695 -0.00004 0.00000 -0.00248 -0.00231 2.81464 R13 2.66444 0.00038 0.00000 -0.00572 -0.00564 2.65880 R14 2.65760 0.00178 0.00000 0.01164 0.01173 2.66933 R15 2.80921 0.00048 0.00000 0.00681 0.00677 2.81598 R16 2.30556 0.00127 0.00000 0.00269 0.00269 2.30825 R17 2.81941 0.00032 0.00000 -0.00515 -0.00518 2.81423 R18 2.30530 0.00172 0.00000 0.00251 0.00251 2.30781 R19 2.06345 0.00016 0.00000 0.00210 0.00210 2.06555 R20 2.66106 0.00085 0.00000 0.00371 0.00318 2.66424 R21 4.11570 0.00018 0.00000 -0.03414 -0.03423 4.08148 R22 2.06669 0.00007 0.00000 -0.00114 -0.00114 2.06554 R23 4.06111 0.00040 0.00000 0.02690 0.02673 4.08785 R24 2.08363 -0.00001 0.00000 -0.00094 -0.00094 2.08269 R25 2.08387 -0.00014 0.00000 -0.00056 -0.00056 2.08331 A1 2.09073 0.00063 0.00000 0.01616 0.01603 2.10676 A2 2.10665 0.00005 0.00000 -0.00127 -0.00144 2.10521 A3 2.06746 -0.00059 0.00000 -0.00772 -0.00813 2.05932 A4 2.10090 -0.00007 0.00000 -0.00022 -0.00009 2.10082 A5 2.06079 0.00062 0.00000 0.00497 0.00456 2.06535 A6 2.10819 -0.00052 0.00000 -0.00288 -0.00270 2.10549 A7 1.85503 0.00020 0.00000 0.00803 0.00796 1.86299 A8 1.91415 -0.00024 0.00000 0.00268 0.00267 1.91682 A9 1.91321 0.00003 0.00000 0.00421 0.00441 1.91762 A10 1.90873 -0.00014 0.00000 -0.00277 -0.00247 1.90627 A11 1.88383 -0.00030 0.00000 -0.00954 -0.00939 1.87444 A12 1.98423 0.00043 0.00000 -0.00210 -0.00272 1.98151 A13 1.91328 -0.00031 0.00000 -0.01148 -0.01115 1.90213 A14 1.91289 0.00003 0.00000 0.00600 0.00591 1.91880 A15 1.97892 -0.00001 0.00000 0.00465 0.00414 1.98306 A16 1.85802 -0.00004 0.00000 -0.00291 -0.00296 1.85506 A17 1.87626 0.00017 0.00000 -0.00236 -0.00222 1.87404 A18 1.92029 0.00016 0.00000 0.00529 0.00539 1.92568 A19 1.88443 0.00009 0.00000 -0.00062 -0.00070 1.88373 A20 1.90123 -0.00002 0.00000 0.00381 0.00362 1.90484 A21 2.02741 0.00004 0.00000 -0.00054 -0.00045 2.02696 A22 2.35451 -0.00002 0.00000 -0.00334 -0.00327 2.35125 A23 1.90453 -0.00037 0.00000 -0.00256 -0.00272 1.90181 A24 2.02702 0.00063 0.00000 0.00355 0.00363 2.03064 A25 2.35164 -0.00027 0.00000 -0.00100 -0.00093 2.35071 A26 2.11237 -0.00005 0.00000 -0.00318 -0.00375 2.10862 A27 1.87174 0.00013 0.00000 -0.00531 -0.00532 1.86642 A28 1.71023 0.00024 0.00000 0.02933 0.03011 1.74034 A29 2.20456 -0.00008 0.00000 -0.00770 -0.00775 2.19681 A30 1.54796 0.00005 0.00000 0.00815 0.00884 1.55680 A31 1.87563 -0.00027 0.00000 -0.00059 -0.00219 1.87344 A32 1.86230 0.00018 0.00000 0.00566 0.00565 1.86794 A33 2.08745 0.00007 0.00000 0.01244 0.01167 2.09913 A34 1.78240 -0.00008 0.00000 -0.03203 -0.03115 1.75124 A35 2.19857 -0.00003 0.00000 0.00545 0.00530 2.20387 A36 1.87625 -0.00011 0.00000 0.00516 0.00351 1.87976 A37 1.55867 -0.00020 0.00000 -0.01699 -0.01624 1.54244 A38 2.09488 -0.00056 0.00000 -0.00935 -0.00961 2.08528 A39 1.68888 -0.00010 0.00000 0.00556 0.00541 1.69429 A40 2.08785 0.00034 0.00000 0.00534 0.00507 2.09291 A41 1.63930 0.00048 0.00000 0.02601 0.02572 1.66502 A42 2.02339 0.00038 0.00000 0.01152 0.01196 2.03535 A43 1.75164 -0.00077 0.00000 -0.05021 -0.04977 1.70187 A44 2.10321 -0.00005 0.00000 -0.00801 -0.00828 2.09493 A45 1.67168 0.00012 0.00000 0.01257 0.01245 1.68412 A46 2.09180 -0.00012 0.00000 0.00108 0.00122 2.09302 A47 1.65649 0.00020 0.00000 0.00193 0.00151 1.65800 A48 2.02003 0.00014 0.00000 0.00760 0.00780 2.02783 A49 1.73013 -0.00025 0.00000 -0.01702 -0.01653 1.71360 D1 0.07029 -0.00059 0.00000 -0.07029 -0.07044 -0.00015 D2 -2.89813 -0.00079 0.00000 -0.08203 -0.08207 -2.98020 D3 3.00875 -0.00013 0.00000 -0.03130 -0.03138 2.97737 D4 0.04032 -0.00033 0.00000 -0.04304 -0.04301 -0.00269 D5 -2.78323 0.00083 0.00000 0.07967 0.07930 -2.70393 D6 1.78042 0.00045 0.00000 0.04774 0.04800 1.82842 D7 -0.06982 0.00133 0.00000 0.10225 0.10218 0.03237 D8 0.56342 0.00030 0.00000 0.03822 0.03817 0.60160 D9 -1.15611 -0.00009 0.00000 0.00629 0.00687 -1.14924 D10 -3.00635 0.00080 0.00000 0.06080 0.06105 -2.94530 D11 -0.58148 0.00005 0.00000 -0.00470 -0.00460 -0.58609 D12 1.14948 0.00035 0.00000 0.00370 0.00306 1.15253 D13 2.96466 0.00011 0.00000 -0.00835 -0.00846 2.95620 D14 2.73403 -0.00020 0.00000 -0.01678 -0.01653 2.71749 D15 -1.81820 0.00010 0.00000 -0.00838 -0.00887 -1.82707 D16 -0.00301 -0.00014 0.00000 -0.02043 -0.02039 -0.02340 D17 2.11658 -0.00017 0.00000 -0.05179 -0.05171 2.06487 D18 0.08325 0.00003 0.00000 -0.04512 -0.04510 0.03815 D19 -2.06989 -0.00019 0.00000 -0.05983 -0.05967 -2.12955 D20 0.08874 -0.00019 0.00000 -0.06139 -0.06141 0.02733 D21 -1.94459 0.00001 0.00000 -0.05473 -0.05480 -1.99939 D22 2.18546 -0.00021 0.00000 -0.06943 -0.06936 2.11610 D23 -2.01795 0.00000 0.00000 -0.04578 -0.04588 -2.06383 D24 2.23191 0.00020 0.00000 -0.03911 -0.03927 2.19264 D25 0.07877 -0.00002 0.00000 -0.05382 -0.05384 0.02493 D26 2.64292 0.00031 0.00000 0.06029 0.06008 2.70301 D27 0.90340 0.00005 0.00000 0.04583 0.04614 0.94954 D28 -0.88737 0.00020 0.00000 0.06253 0.06252 -0.82485 D29 -1.62686 0.00040 0.00000 0.06679 0.06665 -1.56021 D30 2.91680 0.00014 0.00000 0.05233 0.05272 2.96951 D31 1.12603 0.00028 0.00000 0.06904 0.06909 1.19512 D32 0.49376 0.00029 0.00000 0.05511 0.05520 0.54895 D33 -1.24577 0.00003 0.00000 0.04065 0.04126 -1.20451 D34 -3.03654 0.00018 0.00000 0.05736 0.05763 -2.97890 D35 -0.60131 0.00000 0.00000 0.01355 0.01351 -0.58780 D36 1.14646 0.00007 0.00000 0.03401 0.03335 1.17981 D37 2.95327 -0.00048 0.00000 -0.00701 -0.00722 2.94605 D38 1.51632 -0.00028 0.00000 0.00038 0.00054 1.51686 D39 -3.01910 -0.00021 0.00000 0.02085 0.02038 -2.99872 D40 -1.21229 -0.00076 0.00000 -0.02018 -0.02019 -1.23248 D41 -2.75039 -0.00015 0.00000 -0.00160 -0.00139 -2.75177 D42 -1.00261 -0.00008 0.00000 0.01886 0.01845 -0.98416 D43 0.80420 -0.00063 0.00000 -0.02216 -0.02212 0.78208 D44 0.02105 -0.00022 0.00000 -0.01202 -0.01246 0.00859 D45 -3.11333 -0.00008 0.00000 -0.00412 -0.00469 -3.11802 D46 -0.00283 0.00011 0.00000 -0.00562 -0.00520 -0.00803 D47 3.13599 0.00006 0.00000 -0.01026 -0.00963 3.12636 D48 -2.74687 0.00028 0.00000 0.06223 0.06218 -2.68469 D49 -0.03205 0.00025 0.00000 0.02598 0.02618 -0.00587 D50 1.90797 0.00009 0.00000 0.03526 0.03405 1.94202 D51 0.38559 0.00011 0.00000 0.05224 0.05239 0.43798 D52 3.10040 0.00008 0.00000 0.01600 0.01640 3.11680 D53 -1.24276 -0.00009 0.00000 0.02527 0.02427 -1.21849 D54 -0.01725 0.00005 0.00000 0.02182 0.02161 0.00435 D55 2.62051 0.00041 0.00000 0.06309 0.06342 2.68393 D56 -1.98389 0.00014 0.00000 0.02739 0.02860 -1.95529 D57 3.12785 0.00010 0.00000 0.02767 0.02718 -3.12816 D58 -0.51758 0.00046 0.00000 0.06895 0.06900 -0.44858 D59 1.16121 0.00019 0.00000 0.03324 0.03418 1.19539 D60 0.02916 -0.00017 0.00000 -0.02829 -0.02827 0.00088 D61 -2.56715 -0.00060 0.00000 -0.07559 -0.07574 -2.64289 D62 1.93047 -0.00024 0.00000 -0.05987 -0.05958 1.87089 D63 2.71494 -0.00019 0.00000 -0.06553 -0.06530 2.64964 D64 0.11863 -0.00062 0.00000 -0.11283 -0.11277 0.00586 D65 -1.66694 -0.00025 0.00000 -0.09711 -0.09661 -1.76354 D66 -1.79454 -0.00038 0.00000 -0.05883 -0.05903 -1.85357 D67 1.89234 -0.00081 0.00000 -0.10613 -0.10650 1.78584 D68 0.10677 -0.00045 0.00000 -0.09041 -0.09034 0.01644 D69 -1.02301 -0.00006 0.00000 0.07010 0.07015 -0.95287 D70 -3.13279 0.00044 0.00000 0.07412 0.07417 -3.05862 D71 1.10371 0.00006 0.00000 0.06458 0.06489 1.16859 D72 -3.13769 -0.00003 0.00000 0.07039 0.07025 -3.06744 D73 1.03572 0.00047 0.00000 0.07440 0.07428 1.11000 D74 -1.01097 0.00009 0.00000 0.06487 0.06500 -0.94598 D75 0.91385 0.00009 0.00000 0.07565 0.07566 0.98951 D76 -1.19592 0.00060 0.00000 0.07966 0.07969 -1.11623 D77 3.04057 0.00022 0.00000 0.07013 0.07040 3.11097 D78 0.85795 0.00010 0.00000 0.07194 0.07187 0.92982 D79 2.97651 0.00010 0.00000 0.06616 0.06577 3.04228 D80 -1.26320 0.00025 0.00000 0.07137 0.07119 -1.19200 D81 -1.09827 -0.00002 0.00000 0.07750 0.07758 -1.02069 D82 1.02030 -0.00002 0.00000 0.07172 0.07148 1.09178 D83 3.06377 0.00013 0.00000 0.07693 0.07690 3.14068 D84 2.95544 0.00012 0.00000 0.07708 0.07739 3.03283 D85 -1.20918 0.00012 0.00000 0.07130 0.07129 -1.13790 D86 0.83429 0.00026 0.00000 0.07651 0.07671 0.91101 Item Value Threshold Converged? Maximum Force 0.003116 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.235483 0.001800 NO RMS Displacement 0.058374 0.001200 NO Predicted change in Energy=-9.373073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346733 0.193194 1.084776 2 1 0 -2.491038 0.825329 1.973566 3 6 0 -2.519915 -1.191483 1.158165 4 1 0 -2.803546 -1.667188 2.109433 5 6 0 -2.278758 -1.420059 -1.313199 6 1 0 -1.545868 -1.924967 -1.996935 7 1 0 -3.307037 -1.694798 -1.680200 8 6 0 -2.104923 0.087387 -1.394074 9 1 0 -3.060665 0.546555 -1.773783 10 1 0 -1.312682 0.341433 -2.147352 11 8 0 0.543355 -0.770783 2.368160 12 6 0 0.520278 0.320258 1.480084 13 6 0 0.227181 -1.935586 1.634294 14 6 0 0.161874 -0.166062 0.117880 15 1 0 0.483950 0.378140 -0.773666 16 6 0 -0.018404 -1.561036 0.214013 17 1 0 0.142781 -2.290426 -0.583949 18 8 0 0.800258 1.408978 1.957889 19 8 0 0.220159 -2.984740 2.259312 20 6 0 -1.795863 0.723670 -0.083325 21 1 0 -1.473270 1.777183 -0.109718 22 6 0 -2.139124 -1.961816 0.067948 23 1 0 -2.097870 -3.059798 0.157983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100166 0.000000 3 C 1.397393 2.175602 0.000000 4 H 2.172469 2.515703 1.100752 0.000000 5 C 2.890932 3.986183 2.493600 3.471438 0.000000 6 H 3.824256 4.921621 3.382517 4.302379 1.122299 7 H 3.483072 4.512970 2.988177 3.823034 1.125846 8 C 2.492862 3.469098 2.884726 3.980096 1.519590 9 H 2.967478 3.800633 3.451015 4.477291 2.165892 10 H 3.396747 4.313310 3.838448 4.937353 2.175309 11 O 3.305894 3.451206 3.320346 3.474511 4.683832 12 C 2.896923 3.092999 3.410537 3.923497 4.320386 13 C 3.385070 3.889276 2.885641 3.079464 3.902975 14 C 2.712391 3.385908 3.053797 3.874711 3.094702 15 H 3.391280 4.074042 3.901139 4.827345 3.340235 16 C 3.042476 3.860658 2.699175 3.370594 2.731566 17 H 3.892389 4.815165 3.366391 4.040245 2.674547 18 O 3.484826 3.342682 4.292494 4.740587 5.308843 19 O 4.250616 4.684962 3.454896 3.301697 4.632024 20 C 1.396182 2.173570 2.394443 3.397030 2.518204 21 H 2.167666 2.506381 3.393518 4.307895 3.509919 22 C 2.391884 3.394613 1.388160 2.167008 1.490155 23 H 3.391583 4.306407 2.160807 2.499100 2.210394 6 7 8 9 10 6 H 0.000000 7 H 1.804166 0.000000 8 C 2.173833 2.168669 0.000000 9 H 2.907375 2.256794 1.126258 0.000000 10 H 2.283324 2.888238 1.122325 1.799187 0.000000 11 O 4.975042 5.662909 4.680196 5.646241 5.007170 12 C 4.625976 5.356882 3.899576 4.843760 4.064294 13 C 4.040995 4.851242 4.324597 5.346582 4.675130 14 C 3.237680 4.195649 2.736533 3.804073 2.750117 15 H 3.304670 4.414800 2.678004 3.686854 2.261913 16 C 2.711804 3.797505 3.107539 4.201027 3.297058 17 H 2.231956 3.668486 3.370827 4.441423 3.389585 18 O 5.679800 6.303887 4.628427 5.438371 4.738901 19 O 4.728384 5.442869 5.309538 6.284880 5.729897 20 C 3.277144 3.268431 1.489441 2.118665 2.154014 21 H 4.156052 4.228920 2.214490 2.608329 2.497823 22 C 2.148733 2.119278 2.517520 3.245479 3.300836 23 H 2.497243 2.589252 3.509089 4.202913 4.183236 11 12 13 14 15 11 O 0.000000 12 C 1.406976 0.000000 13 C 1.412547 2.280025 0.000000 14 C 2.361139 1.490154 2.331307 0.000000 15 H 3.345837 2.254786 3.349258 1.093043 0.000000 16 C 2.362291 2.330746 1.489227 1.409856 2.233444 17 H 3.344356 3.349388 2.248029 2.237376 2.696967 18 O 2.232863 1.221474 3.408700 2.504779 2.936677 19 O 2.240069 3.408853 1.221238 3.540350 4.536243 20 C 3.703392 2.823384 3.756935 2.159824 2.406971 21 H 4.086415 2.936722 4.440469 2.549843 2.495769 22 C 3.728972 3.778148 2.837874 2.919216 3.614447 23 H 4.135280 4.475202 2.974762 3.671752 4.399225 16 17 18 19 20 16 C 0.000000 17 H 1.093039 0.000000 18 O 3.540098 4.536387 0.000000 19 O 2.503417 2.927830 4.442086 0.000000 20 C 2.909922 3.618527 3.372840 4.827484 0.000000 21 H 3.655837 4.402495 3.095078 5.581749 1.102113 22 C 2.163195 2.395840 4.855316 3.378560 2.711558 23 H 2.563905 2.482522 5.622168 3.129613 3.803166 21 22 23 21 H 0.000000 22 C 3.801978 0.000000 23 H 4.884483 1.102440 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 -0.838754 0.678442 1.443705 2 1 0 -0.342823 1.221043 2.262242 3 6 0 -0.856626 -0.718661 1.421527 4 1 0 -0.372901 -1.294213 2.225519 5 6 0 -2.409142 -0.734658 -0.529749 6 1 0 -2.347258 -1.092244 -1.591755 7 1 0 -3.387769 -1.109156 -0.117962 8 6 0 -2.400838 0.784537 -0.496140 9 1 0 -3.365333 1.146204 -0.040723 10 1 0 -2.375040 1.190373 -1.542202 11 8 0 2.156055 -0.005040 0.221861 12 6 0 1.474348 1.136126 -0.239222 13 6 0 1.461731 -1.143861 -0.243209 14 6 0 0.282901 0.708986 -1.025711 15 1 0 -0.134245 1.352799 -1.804323 16 6 0 0.276330 -0.700852 -1.028298 17 1 0 -0.140103 -1.344159 -1.807704 18 8 0 1.966305 2.213749 0.058612 19 8 0 1.935907 -2.228233 0.057983 20 6 0 -1.286442 1.357584 0.308951 21 1 0 -1.116358 2.442420 0.214846 22 6 0 -1.320090 -1.353581 0.277384 23 1 0 -1.184813 -2.441265 0.158983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585517 0.8572179 0.6501325 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 468.5567273123 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.017606 0.001392 -0.003237 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) = -0.513865712089E-01 A.U. after 15 cycles NFock= 14 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 0.001035617 0.000852069 -0.002105067 2 1 0.000205266 -0.000363217 0.000326071 3 6 -0.002215575 0.003828544 0.004782113 4 1 0.000141424 0.000224443 0.000362011 5 6 0.000614335 -0.001989688 0.000059481 6 1 -0.000272763 -0.000401346 -0.000488107 7 1 0.000050726 -0.000075566 -0.000340630 8 6 0.000131598 0.002095364 -0.001317710 9 1 -0.000156299 0.000336516 -0.000020520 10 1 0.000421623 0.000153936 0.000282528 11 8 -0.000885055 -0.003565086 -0.000915731 12 6 0.001161469 0.001647318 -0.000679183 13 6 0.000173025 0.000576952 0.001529338 14 6 -0.001449563 -0.001271806 0.000650006 15 1 -0.000240060 0.000294640 0.000360564 16 6 0.000383535 0.000367227 0.000228978 17 1 0.000095887 0.000271614 -0.000176913 18 8 -0.000740345 -0.001035297 -0.000786507 19 8 0.000259986 0.002293870 -0.000644785 20 6 -0.000219103 -0.000668243 0.002848394 21 1 -0.000348473 0.000126529 -0.000299912 22 6 0.001646763 -0.003482309 -0.003533366 23 1 0.000205980 -0.000216464 -0.000121054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004782113 RMS 0.001379539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005786511 RMS 0.000692734 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 9 10 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08281 -0.00191 0.00160 0.00781 0.01026 Eigenvalues --- 0.01142 0.01203 0.01267 0.01791 0.01975 Eigenvalues --- 0.02105 0.02592 0.02682 0.02938 0.03029 Eigenvalues --- 0.03544 0.03720 0.03812 0.04064 0.04170 Eigenvalues --- 0.04348 0.04537 0.04684 0.04983 0.05935 Eigenvalues --- 0.06219 0.06640 0.07373 0.08058 0.08094 Eigenvalues --- 0.08453 0.09480 0.09762 0.10329 0.10705 Eigenvalues --- 0.12362 0.13228 0.15835 0.16734 0.21908 Eigenvalues --- 0.26298 0.29305 0.33670 0.34921 0.36698 Eigenvalues --- 0.39077 0.40056 0.40118 0.40216 0.40616 Eigenvalues --- 0.40904 0.41316 0.41417 0.43326 0.44998 Eigenvalues --- 0.45611 0.49809 0.52838 0.57810 0.64471 Eigenvalues --- 0.77325 0.94753 1.01814 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59223 0.57801 -0.14799 0.14370 -0.14150 D11 D48 D14 D35 D32 1 0.11819 -0.11700 0.11499 0.11204 -0.10485 RFO step: Lambda0=1.438289111D-05 Lambda=-2.03975836D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06522271 RMS(Int)= 0.00228899 Iteration 2 RMS(Cart)= 0.00306001 RMS(Int)= 0.00070545 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00070543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07901 0.00003 0.00000 0.00192 0.00192 2.08093 R2 2.64069 -0.00040 0.00000 0.00287 0.00210 2.64279 R3 2.63840 -0.00146 0.00000 -0.02793 -0.02798 2.61042 R4 2.08012 0.00018 0.00000 0.00022 0.00022 2.08034 R5 2.62324 0.00579 0.00000 0.01111 0.01044 2.63368 R6 2.12084 0.00030 0.00000 0.00084 0.00084 2.12168 R7 2.12754 0.00008 0.00000 0.00008 0.00008 2.12762 R8 2.87161 0.00244 0.00000 0.02164 0.02232 2.89393 R9 2.81599 0.00067 0.00000 -0.00688 -0.00675 2.80923 R10 2.12832 0.00028 0.00000 -0.00049 -0.00049 2.12783 R11 2.12089 0.00014 0.00000 0.00027 0.00027 2.12115 R12 2.81464 0.00079 0.00000 0.00273 0.00320 2.81783 R13 2.65880 0.00075 0.00000 0.03508 0.03521 2.69401 R14 2.66933 -0.00304 0.00000 -0.03241 -0.03235 2.63697 R15 2.81598 -0.00113 0.00000 0.00000 0.00005 2.81603 R16 2.30825 -0.00140 0.00000 -0.00569 -0.00569 2.30256 R17 2.81423 -0.00032 0.00000 -0.00791 -0.00802 2.80621 R18 2.30781 -0.00230 0.00000 -0.00113 -0.00113 2.30667 R19 2.06555 -0.00022 0.00000 0.00498 0.00498 2.07053 R20 2.66424 -0.00070 0.00000 0.00020 0.00018 2.66442 R21 4.08148 -0.00055 0.00000 -0.09572 -0.09532 3.98616 R22 2.06554 -0.00004 0.00000 -0.00298 -0.00298 2.06257 R23 4.08785 -0.00040 0.00000 0.13273 0.13236 4.22020 R24 2.08269 0.00003 0.00000 0.00355 0.00355 2.08624 R25 2.08331 0.00021 0.00000 -0.00086 -0.00086 2.08245 A1 2.10676 -0.00085 0.00000 -0.01627 -0.01644 2.09032 A2 2.10521 -0.00003 0.00000 0.00295 0.00292 2.10813 A3 2.05932 0.00087 0.00000 0.01208 0.01222 2.07154 A4 2.10082 0.00007 0.00000 -0.00566 -0.00543 2.09538 A5 2.06535 -0.00088 0.00000 -0.00382 -0.00431 2.06104 A6 2.10549 0.00076 0.00000 0.00909 0.00928 2.11477 A7 1.86299 -0.00034 0.00000 -0.00031 -0.00066 1.86233 A8 1.91682 0.00043 0.00000 0.00083 0.00111 1.91793 A9 1.91762 0.00009 0.00000 -0.00226 -0.00149 1.91613 A10 1.90627 -0.00004 0.00000 -0.00372 -0.00264 1.90362 A11 1.87444 0.00044 0.00000 0.00781 0.00842 1.88286 A12 1.98151 -0.00057 0.00000 -0.00214 -0.00442 1.97709 A13 1.90213 0.00028 0.00000 0.00236 0.00313 1.90526 A14 1.91880 0.00003 0.00000 0.00024 0.00072 1.91952 A15 1.98306 0.00003 0.00000 -0.00156 -0.00369 1.97937 A16 1.85506 0.00009 0.00000 0.00528 0.00495 1.86001 A17 1.87404 -0.00023 0.00000 -0.00463 -0.00395 1.87008 A18 1.92568 -0.00019 0.00000 -0.00125 -0.00062 1.92506 A19 1.88373 0.00008 0.00000 0.00689 0.00621 1.88994 A20 1.90484 -0.00031 0.00000 -0.01650 -0.01728 1.88756 A21 2.02696 0.00056 0.00000 0.01187 0.01165 2.03861 A22 2.35125 -0.00025 0.00000 0.00542 0.00524 2.35648 A23 1.90181 0.00045 0.00000 0.00465 0.00397 1.90578 A24 2.03064 -0.00099 0.00000 -0.01244 -0.01215 2.01849 A25 2.35071 0.00054 0.00000 0.00766 0.00792 2.35862 A26 2.10862 -0.00016 0.00000 -0.02237 -0.02264 2.08598 A27 1.86642 -0.00004 0.00000 0.00217 0.00207 1.86848 A28 1.74034 -0.00038 0.00000 0.02455 0.02467 1.76500 A29 2.19681 0.00014 0.00000 -0.00773 -0.00906 2.18774 A30 1.55680 -0.00032 0.00000 -0.00407 -0.00306 1.55374 A31 1.87344 0.00081 0.00000 0.03606 0.03459 1.90803 A32 1.86794 -0.00018 0.00000 0.00341 0.00325 1.87119 A33 2.09913 0.00013 0.00000 0.02693 0.02665 2.12578 A34 1.75124 0.00013 0.00000 -0.02344 -0.02232 1.72892 A35 2.20387 0.00010 0.00000 -0.00283 -0.00408 2.19979 A36 1.87976 -0.00014 0.00000 -0.03441 -0.03637 1.84339 A37 1.54244 -0.00003 0.00000 0.00305 0.00373 1.54616 A38 2.08528 0.00091 0.00000 -0.00783 -0.00868 2.07660 A39 1.69429 0.00023 0.00000 0.00500 0.00570 1.69999 A40 2.09291 -0.00039 0.00000 -0.00081 -0.00242 2.09050 A41 1.66502 -0.00074 0.00000 0.02797 0.02676 1.69178 A42 2.03535 -0.00049 0.00000 -0.01982 -0.02033 2.01501 A43 1.70187 0.00042 0.00000 0.03952 0.04046 1.74232 A44 2.09493 -0.00017 0.00000 0.02270 0.02160 2.11653 A45 1.68412 -0.00025 0.00000 0.01324 0.01395 1.69807 A46 2.09302 0.00040 0.00000 0.00162 0.00069 2.09371 A47 1.65800 -0.00019 0.00000 -0.08587 -0.08698 1.57102 A48 2.02783 -0.00011 0.00000 0.00006 -0.00012 2.02771 A49 1.71360 0.00013 0.00000 0.00861 0.00921 1.72282 D1 -0.00015 0.00000 0.00000 0.00457 0.00472 0.00457 D2 -2.98020 0.00027 0.00000 0.00644 0.00701 -2.97319 D3 2.97737 -0.00007 0.00000 -0.00359 -0.00360 2.97376 D4 -0.00269 0.00021 0.00000 -0.00171 -0.00131 -0.00400 D5 -2.70393 -0.00027 0.00000 -0.00035 -0.00057 -2.70450 D6 1.82842 0.00026 0.00000 -0.03431 -0.03321 1.79522 D7 0.03237 -0.00028 0.00000 -0.08392 -0.08408 -0.05171 D8 0.60160 -0.00012 0.00000 0.00968 0.00973 0.61132 D9 -1.14924 0.00040 0.00000 -0.02427 -0.02291 -1.17215 D10 -2.94530 -0.00013 0.00000 -0.07389 -0.07378 -3.01908 D11 -0.58609 0.00003 0.00000 0.04923 0.04967 -0.53642 D12 1.15253 -0.00038 0.00000 -0.03878 -0.04010 1.11243 D13 2.95620 -0.00027 0.00000 -0.02001 -0.02031 2.93589 D14 2.71749 0.00037 0.00000 0.05253 0.05342 2.77091 D15 -1.82707 -0.00004 0.00000 -0.03548 -0.03635 -1.86343 D16 -0.02340 0.00007 0.00000 -0.01671 -0.01656 -0.03996 D17 2.06487 -0.00009 0.00000 0.12285 0.12326 2.18813 D18 0.03815 -0.00037 0.00000 0.11502 0.11508 0.15323 D19 -2.12955 -0.00016 0.00000 0.11763 0.11805 -2.01150 D20 0.02733 0.00010 0.00000 0.12491 0.12495 0.15229 D21 -1.99939 -0.00018 0.00000 0.11707 0.11677 -1.88261 D22 2.11610 0.00003 0.00000 0.11969 0.11974 2.23584 D23 -2.06383 -0.00006 0.00000 0.11898 0.11899 -1.94484 D24 2.19264 -0.00034 0.00000 0.11115 0.11081 2.30345 D25 0.02493 -0.00014 0.00000 0.11376 0.11378 0.13871 D26 2.70301 -0.00023 0.00000 -0.11340 -0.11411 2.58890 D27 0.94954 0.00021 0.00000 -0.08149 -0.08063 0.86891 D28 -0.82485 0.00018 0.00000 -0.04656 -0.04670 -0.87155 D29 -1.56021 -0.00035 0.00000 -0.11064 -0.11101 -1.67122 D30 2.96951 0.00009 0.00000 -0.07872 -0.07753 2.89199 D31 1.19512 0.00006 0.00000 -0.04380 -0.04360 1.15152 D32 0.54895 -0.00045 0.00000 -0.11123 -0.11126 0.43769 D33 -1.20451 -0.00001 0.00000 -0.07931 -0.07778 -1.28229 D34 -2.97890 -0.00004 0.00000 -0.04439 -0.04386 -3.02276 D35 -0.58780 -0.00016 0.00000 -0.07060 -0.07065 -0.65845 D36 1.17981 -0.00015 0.00000 -0.04976 -0.05007 1.12975 D37 2.94605 -0.00017 0.00000 0.00606 0.00540 2.95146 D38 1.51686 0.00005 0.00000 -0.07181 -0.07174 1.44512 D39 -2.99872 0.00006 0.00000 -0.05097 -0.05115 -3.04987 D40 -1.23248 0.00005 0.00000 0.00485 0.00432 -1.22816 D41 -2.75177 -0.00008 0.00000 -0.06878 -0.06839 -2.82017 D42 -0.98416 -0.00007 0.00000 -0.04794 -0.04781 -1.03197 D43 0.78208 -0.00008 0.00000 0.00787 0.00766 0.78974 D44 0.00859 0.00020 0.00000 -0.06561 -0.06586 -0.05727 D45 -3.11802 0.00003 0.00000 -0.10994 -0.11061 3.05455 D46 -0.00803 -0.00006 0.00000 0.06189 0.06247 0.05444 D47 3.12636 -0.00009 0.00000 0.04685 0.04763 -3.10919 D48 -2.68469 -0.00021 0.00000 0.09911 0.09854 -2.58615 D49 -0.00587 -0.00027 0.00000 0.04425 0.04397 0.03810 D50 1.94202 0.00044 0.00000 0.09388 0.09270 2.03473 D51 0.43798 0.00002 0.00000 0.15513 0.15506 0.59304 D52 3.11680 -0.00004 0.00000 0.10027 0.10049 -3.06590 D53 -1.21849 0.00067 0.00000 0.14990 0.14922 -1.06927 D54 0.00435 -0.00011 0.00000 -0.03422 -0.03468 -0.03032 D55 2.68393 -0.00002 0.00000 0.01620 0.01637 2.70030 D56 -1.95529 0.00005 0.00000 0.01185 0.01277 -1.94252 D57 -3.12816 -0.00006 0.00000 -0.01513 -0.01559 3.13944 D58 -0.44858 0.00003 0.00000 0.03529 0.03546 -0.41312 D59 1.19539 0.00010 0.00000 0.03094 0.03186 1.22724 D60 0.00088 0.00023 0.00000 -0.00571 -0.00607 -0.00518 D61 -2.64289 0.00013 0.00000 -0.07042 -0.07055 -2.71344 D62 1.87089 0.00024 0.00000 -0.04516 -0.04457 1.82632 D63 2.64964 0.00006 0.00000 -0.06893 -0.06906 2.58057 D64 0.00586 -0.00005 0.00000 -0.13364 -0.13355 -0.12769 D65 -1.76354 0.00007 0.00000 -0.10838 -0.10756 -1.87111 D66 -1.85357 0.00035 0.00000 -0.04893 -0.04971 -1.90328 D67 1.78584 0.00025 0.00000 -0.11363 -0.11420 1.67164 D68 0.01644 0.00036 0.00000 -0.08837 -0.08821 -0.07178 D69 -0.95287 0.00026 0.00000 0.05118 0.05144 -0.90143 D70 -3.05862 -0.00057 0.00000 0.05269 0.05356 -3.00506 D71 1.16859 0.00000 0.00000 0.06045 0.06027 1.22886 D72 -3.06744 0.00051 0.00000 0.07261 0.07294 -2.99450 D73 1.11000 -0.00031 0.00000 0.07411 0.07506 1.18506 D74 -0.94598 0.00026 0.00000 0.08188 0.08177 -0.86421 D75 0.98951 0.00031 0.00000 0.07442 0.07586 1.06537 D76 -1.11623 -0.00052 0.00000 0.07593 0.07798 -1.03826 D77 3.11097 0.00005 0.00000 0.08369 0.08469 -3.08752 D78 0.92982 0.00033 0.00000 0.07527 0.07505 1.00487 D79 3.04228 0.00008 0.00000 0.08478 0.08411 3.12639 D80 -1.19200 -0.00005 0.00000 0.06853 0.06870 -1.12330 D81 -1.02069 0.00052 0.00000 0.09243 0.09109 -0.92959 D82 1.09178 0.00027 0.00000 0.10193 0.10015 1.19193 D83 3.14068 0.00014 0.00000 0.08568 0.08475 -3.05776 D84 3.03283 0.00046 0.00000 0.10157 0.10122 3.13405 D85 -1.13790 0.00021 0.00000 0.11107 0.11028 -1.02762 D86 0.91101 0.00008 0.00000 0.09482 0.09487 1.00588 Item Value Threshold Converged? Maximum Force 0.005787 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.275662 0.001800 NO RMS Displacement 0.065879 0.001200 NO Predicted change in Energy=-1.025015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330943 0.244938 1.063407 2 1 0 -2.451295 0.896119 1.943226 3 6 0 -2.553490 -1.130639 1.182072 4 1 0 -2.852113 -1.559299 2.151084 5 6 0 -2.245514 -1.450528 -1.288925 6 1 0 -1.445384 -1.949978 -1.897936 7 1 0 -3.232120 -1.762888 -1.732395 8 6 0 -2.108201 0.070957 -1.395820 9 1 0 -3.087318 0.507116 -1.740739 10 1 0 -1.347480 0.333367 -2.178364 11 8 0 0.606693 -0.865601 2.336258 12 6 0 0.489474 0.292337 1.512975 13 6 0 0.275093 -1.983345 1.569510 14 6 0 0.136669 -0.151674 0.134927 15 1 0 0.490100 0.426965 -0.725756 16 6 0 0.000899 -1.554514 0.174486 17 1 0 0.119816 -2.235246 -0.670355 18 8 0 0.654384 1.370985 2.055167 19 8 0 0.297003 -3.052833 2.157450 20 6 0 -1.766235 0.727327 -0.101324 21 1 0 -1.475598 1.790127 -0.170482 22 6 0 -2.196498 -1.947927 0.111116 23 1 0 -2.173806 -3.042380 0.237720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101182 0.000000 3 C 1.398506 2.167382 0.000000 4 H 2.170237 2.496585 1.100867 0.000000 5 C 2.900925 3.999486 2.510578 3.494775 0.000000 6 H 3.790966 4.885350 3.374265 4.304192 1.122743 7 H 3.558089 4.603281 3.058496 3.907334 1.125889 8 C 2.475415 3.456563 2.878826 3.973872 1.531403 9 H 2.916176 3.758650 3.392645 4.412673 2.178334 10 H 3.388820 4.303789 3.858796 4.958853 2.186286 11 O 3.388680 3.550975 3.374781 3.532541 4.649643 12 C 2.856415 3.032785 3.375497 3.873234 4.285834 13 C 3.465949 3.982984 2.979613 3.208965 3.848117 14 C 2.666174 3.326465 3.048252 3.870286 3.064176 15 H 3.345523 3.999422 3.915275 4.836511 3.365371 16 C 3.076637 3.891953 2.778453 3.470826 2.683049 17 H 3.894029 4.821500 3.434852 4.153286 2.567723 18 O 3.341219 3.143767 4.160633 4.570698 5.249123 19 O 4.356411 4.815937 3.573724 3.485342 4.572666 20 C 1.381374 2.162865 2.391425 3.388382 2.526490 21 H 2.154462 2.493791 3.394425 4.301524 3.513620 22 C 2.394492 3.392661 1.393683 2.177689 1.486581 23 H 3.393067 4.300874 2.165806 2.514078 2.206758 6 7 8 9 10 6 H 0.000000 7 H 1.804115 0.000000 8 C 2.185320 2.177031 0.000000 9 H 2.959386 2.274634 1.125999 0.000000 10 H 2.302583 2.853952 1.122466 1.802426 0.000000 11 O 4.828591 5.665293 4.709161 5.670271 5.063411 12 C 4.517296 5.348517 3.906150 4.840064 4.123356 13 C 3.870960 4.822004 4.323589 5.335349 4.695365 14 C 3.141547 4.175122 2.726204 3.787640 2.790928 15 H 3.281762 4.434377 2.706824 3.719480 2.344255 16 C 2.557940 3.759258 3.091329 4.177976 3.304259 17 H 2.009524 3.547750 3.287694 4.353387 3.320365 18 O 5.573585 6.266714 4.607739 5.399584 4.796551 19 O 4.549545 5.408286 5.307428 6.270785 5.741948 20 C 3.240172 3.318189 1.491134 2.116940 2.155146 21 H 4.119877 4.260147 2.203902 2.590263 2.483979 22 C 2.144869 2.122566 2.520822 3.201588 3.341684 23 H 2.506984 2.576525 3.516478 4.165061 4.232723 11 12 13 14 15 11 O 0.000000 12 C 1.425608 0.000000 13 C 1.395426 2.286457 0.000000 14 C 2.361456 1.490179 2.330709 0.000000 15 H 3.325696 2.242775 3.335276 1.095679 0.000000 16 C 2.348372 2.332621 1.484981 1.409950 2.230698 17 H 3.339566 3.360395 2.259327 2.233839 2.688410 18 O 2.254685 1.218462 3.410462 2.504764 2.941377 19 O 2.216273 3.412120 1.220639 3.540202 4.523180 20 C 3.756330 2.807739 3.782386 2.109384 2.360335 21 H 4.203876 2.989800 4.509055 2.542296 2.455710 22 C 3.739060 3.768081 2.870005 2.944616 3.682156 23 H 4.107725 4.454175 2.982000 3.702032 4.478955 16 17 18 19 20 16 C 0.000000 17 H 1.091464 0.000000 18 O 3.538722 4.551828 0.000000 19 O 2.502955 2.948953 4.439409 0.000000 20 C 2.899247 3.557784 3.305170 4.862985 0.000000 21 H 3.672284 4.358767 3.109022 5.658237 1.103991 22 C 2.233235 2.461414 4.787697 3.409669 2.717948 23 H 2.635732 2.595529 5.547933 3.128956 3.806803 21 22 23 21 H 0.000000 22 C 3.817334 0.000000 23 H 4.899718 1.101984 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 -0.886620 0.804207 1.369067 2 1 0 -0.412153 1.441268 2.131719 3 6 0 -0.852185 -0.587027 1.507269 4 1 0 -0.355990 -1.042501 2.378040 5 6 0 -2.327414 -0.879497 -0.502996 6 1 0 -2.140671 -1.290869 -1.530834 7 1 0 -3.314781 -1.298810 -0.161078 8 6 0 -2.426168 0.647540 -0.563011 9 1 0 -3.399719 0.973431 -0.100551 10 1 0 -2.449585 0.988648 -1.632136 11 8 0 2.184116 0.024101 0.166918 12 6 0 1.434204 1.159733 -0.257735 13 6 0 1.503528 -1.125569 -0.235913 14 6 0 0.258699 0.675503 -1.035130 15 1 0 -0.135026 1.286380 -1.855082 16 6 0 0.302133 -0.733646 -1.015795 17 1 0 -0.146627 -1.400124 -1.754520 18 8 0 1.842685 2.251670 0.096474 19 8 0 2.014483 -2.184411 0.092321 20 6 0 -1.333637 1.341416 0.177523 21 1 0 -1.259903 2.429304 0.004726 22 6 0 -1.277619 -1.364072 0.431370 23 1 0 -1.085335 -2.449138 0.426114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522068 0.8594776 0.6526353 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 468.5613788801 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 0.024356 0.002507 -0.016683 Ang= 3.40 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) = -0.490207416613E-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 -0.004577689 -0.003669035 0.014132929 2 1 -0.000056962 0.000379482 0.000428493 3 6 0.001976376 -0.005479097 -0.006153576 4 1 0.000080401 -0.000536484 -0.000810599 5 6 -0.002410238 0.007142420 -0.001363283 6 1 -0.001949468 0.000107651 -0.001997939 7 1 0.000273850 0.000446859 -0.000106734 8 6 0.000947205 -0.005897564 -0.002300194 9 1 0.000083754 -0.000538641 -0.000216233 10 1 -0.000056708 -0.000782156 0.000636002 11 8 0.000153320 0.021438584 0.002205430 12 6 -0.002294524 -0.011176334 0.005450820 13 6 0.000906054 -0.004557939 -0.005767800 14 6 0.006097496 -0.002933813 -0.003083398 15 1 -0.001308250 -0.000229268 -0.000402473 16 6 -0.002731183 0.004764042 0.001909788 17 1 0.000734751 -0.001116399 0.001895252 18 8 0.002666174 -0.001652913 0.001166230 19 8 -0.000916447 -0.004530409 -0.000018921 20 6 -0.001399711 0.007235551 -0.012304758 21 1 0.002054469 -0.000517714 0.000516553 22 6 0.001355029 0.002036472 0.006025029 23 1 0.000372302 0.000066702 0.000159383 ------------------------------------------------------------------- Cartesian Forces: Max 0.021438584 RMS 0.004627394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012391280 RMS 0.002124422 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 --- -0.08298 0.00116 0.00274 0.00813 0.01031 Eigenvalues --- 0.01144 0.01203 0.01295 0.01822 0.01976 Eigenvalues --- 0.02120 0.02594 0.02684 0.02935 0.03020 Eigenvalues --- 0.03536 0.03717 0.03812 0.04066 0.04165 Eigenvalues --- 0.04382 0.04551 0.04684 0.05021 0.05968 Eigenvalues --- 0.06310 0.06637 0.07388 0.08057 0.08112 Eigenvalues --- 0.08443 0.09476 0.09725 0.10327 0.10770 Eigenvalues --- 0.12348 0.13168 0.15822 0.16528 0.22357 Eigenvalues --- 0.26462 0.29288 0.33600 0.35053 0.36616 Eigenvalues --- 0.39135 0.40050 0.40113 0.40220 0.40616 Eigenvalues --- 0.40909 0.41320 0.41417 0.43378 0.45140 Eigenvalues --- 0.45482 0.49974 0.52601 0.57889 0.64540 Eigenvalues --- 0.77538 0.94772 1.01857 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.59430 0.57643 -0.14610 -0.14380 0.14163 D11 D14 D48 D35 D32 1 0.12088 0.11788 -0.11293 0.10991 -0.10807 RFO step: Lambda0=1.882549801D-05 Lambda=-3.98225561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03640590 RMS(Int)= 0.00076188 Iteration 2 RMS(Cart)= 0.00094997 RMS(Int)= 0.00021490 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00021490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08093 0.00057 0.00000 -0.00141 -0.00141 2.07952 R2 2.64279 0.00008 0.00000 -0.00296 -0.00321 2.63958 R3 2.61042 0.01239 0.00000 0.02903 0.02907 2.63949 R4 2.08034 -0.00053 0.00000 -0.00011 -0.00011 2.08022 R5 2.63368 -0.00638 0.00000 -0.00267 -0.00294 2.63074 R6 2.12168 -0.00035 0.00000 0.00030 0.00030 2.12198 R7 2.12762 -0.00032 0.00000 -0.00005 -0.00005 2.12757 R8 2.89393 -0.00496 0.00000 -0.01791 -0.01776 2.87618 R9 2.80923 0.00459 0.00000 0.00567 0.00573 2.81496 R10 2.12783 -0.00022 0.00000 0.00093 0.00093 2.12877 R11 2.12115 -0.00066 0.00000 -0.00099 -0.00099 2.12016 R12 2.81783 0.00226 0.00000 0.00059 0.00067 2.81850 R13 2.69401 -0.01141 0.00000 -0.04256 -0.04252 2.65149 R14 2.63697 0.01125 0.00000 0.03672 0.03669 2.67367 R15 2.81603 0.00248 0.00000 0.00305 0.00311 2.81914 R16 2.30256 -0.00058 0.00000 0.00436 0.00436 2.30692 R17 2.80621 -0.00023 0.00000 0.00370 0.00364 2.80985 R18 2.30667 0.00394 0.00000 -0.00064 -0.00064 2.30603 R19 2.07053 -0.00023 0.00000 -0.00327 -0.00327 2.06727 R20 2.66442 -0.00347 0.00000 -0.00141 -0.00132 2.66310 R21 3.98616 0.00312 0.00000 0.06164 0.06180 4.04796 R22 2.06257 -0.00069 0.00000 0.00091 0.00091 2.06347 R23 4.22020 0.00060 0.00000 -0.07576 -0.07587 4.14433 R24 2.08624 0.00001 0.00000 -0.00277 -0.00277 2.08347 R25 2.08245 -0.00004 0.00000 0.00036 0.00036 2.08281 A1 2.09032 0.00195 0.00000 0.01207 0.01196 2.10228 A2 2.10813 0.00188 0.00000 0.00144 0.00141 2.10954 A3 2.07154 -0.00387 0.00000 -0.01384 -0.01372 2.05783 A4 2.09538 -0.00047 0.00000 0.00380 0.00388 2.09927 A5 2.06104 0.00265 0.00000 0.00786 0.00767 2.06871 A6 2.11477 -0.00216 0.00000 -0.01216 -0.01208 2.10268 A7 1.86233 -0.00054 0.00000 -0.01095 -0.01102 1.85131 A8 1.91793 -0.00146 0.00000 -0.00093 -0.00091 1.91702 A9 1.91613 0.00086 0.00000 0.00511 0.00530 1.92143 A10 1.90362 0.00026 0.00000 0.00163 0.00188 1.90551 A11 1.88286 0.00000 0.00000 -0.00068 -0.00058 1.88228 A12 1.97709 0.00082 0.00000 0.00481 0.00429 1.98138 A13 1.90526 -0.00007 0.00000 -0.00244 -0.00228 1.90297 A14 1.91952 -0.00067 0.00000 0.00077 0.00090 1.92042 A15 1.97937 0.00015 0.00000 0.00316 0.00265 1.98202 A16 1.86001 0.00021 0.00000 0.00072 0.00064 1.86065 A17 1.87008 -0.00011 0.00000 -0.00419 -0.00401 1.86608 A18 1.92506 0.00051 0.00000 0.00166 0.00178 1.92684 A19 1.88994 -0.00193 0.00000 -0.00457 -0.00486 1.88508 A20 1.88756 0.00377 0.00000 0.01832 0.01810 1.90566 A21 2.03861 -0.00450 0.00000 -0.01205 -0.01212 2.02649 A22 2.35648 0.00075 0.00000 -0.00541 -0.00547 2.35101 A23 1.90578 -0.00162 0.00000 -0.00646 -0.00675 1.89903 A24 2.01849 0.00355 0.00000 0.00968 0.00980 2.02830 A25 2.35862 -0.00191 0.00000 -0.00298 -0.00286 2.35576 A26 2.08598 0.00072 0.00000 0.01069 0.01071 2.09669 A27 1.86848 -0.00049 0.00000 -0.00493 -0.00492 1.86356 A28 1.76500 0.00049 0.00000 -0.01392 -0.01415 1.75086 A29 2.18774 -0.00010 0.00000 0.00780 0.00747 2.19521 A30 1.55374 0.00000 0.00000 0.00730 0.00763 1.56137 A31 1.90803 -0.00058 0.00000 -0.01795 -0.01829 1.88975 A32 1.87119 0.00032 0.00000 0.00016 0.00006 1.87125 A33 2.12578 -0.00024 0.00000 -0.01569 -0.01575 2.11003 A34 1.72892 -0.00016 0.00000 0.01026 0.01070 1.73962 A35 2.19979 -0.00037 0.00000 0.00412 0.00389 2.20369 A36 1.84339 0.00120 0.00000 0.02087 0.02023 1.86362 A37 1.54616 -0.00039 0.00000 -0.00507 -0.00495 1.54122 A38 2.07660 -0.00072 0.00000 0.00501 0.00479 2.08139 A39 1.69999 -0.00209 0.00000 -0.01578 -0.01555 1.68444 A40 2.09050 0.00063 0.00000 0.00685 0.00601 2.09651 A41 1.69178 0.00171 0.00000 -0.00113 -0.00150 1.69027 A42 2.01501 0.00055 0.00000 0.00961 0.00950 2.02451 A43 1.74232 -0.00054 0.00000 -0.02835 -0.02808 1.71425 A44 2.11653 0.00062 0.00000 -0.01316 -0.01335 2.10318 A45 1.69807 -0.00071 0.00000 -0.01301 -0.01284 1.68523 A46 2.09371 -0.00140 0.00000 -0.00317 -0.00348 2.09023 A47 1.57102 0.00167 0.00000 0.05613 0.05585 1.62687 A48 2.02771 0.00056 0.00000 0.00512 0.00493 2.03265 A49 1.72282 -0.00008 0.00000 -0.00692 -0.00690 1.71592 D1 0.00457 0.00014 0.00000 0.00654 0.00662 0.01120 D2 -2.97319 0.00016 0.00000 0.01107 0.01137 -2.96182 D3 2.97376 0.00005 0.00000 0.00457 0.00452 2.97828 D4 -0.00400 0.00007 0.00000 0.00910 0.00927 0.00527 D5 -2.70450 -0.00020 0.00000 -0.00839 -0.00845 -2.71295 D6 1.79522 -0.00077 0.00000 0.00105 0.00140 1.79661 D7 -0.05171 0.00100 0.00000 0.04271 0.04281 -0.00890 D8 0.61132 -0.00010 0.00000 -0.00746 -0.00741 0.60391 D9 -1.17215 -0.00068 0.00000 0.00198 0.00244 -1.16971 D10 -3.01908 0.00109 0.00000 0.04364 0.04385 -2.97523 D11 -0.53642 -0.00071 0.00000 -0.03172 -0.03163 -0.56805 D12 1.11243 0.00094 0.00000 0.02432 0.02390 1.13633 D13 2.93589 0.00000 0.00000 0.00704 0.00682 2.94271 D14 2.77091 -0.00085 0.00000 -0.02874 -0.02845 2.74246 D15 -1.86343 0.00079 0.00000 0.02731 0.02709 -1.83634 D16 -0.03996 -0.00015 0.00000 0.01003 0.01000 -0.02996 D17 2.18813 -0.00110 0.00000 -0.05575 -0.05565 2.13248 D18 0.15323 -0.00093 0.00000 -0.05563 -0.05561 0.09762 D19 -2.01150 -0.00119 0.00000 -0.06071 -0.06059 -2.07210 D20 0.15229 0.00022 0.00000 -0.04296 -0.04294 0.10935 D21 -1.88261 0.00039 0.00000 -0.04284 -0.04290 -1.92551 D22 2.23584 0.00013 0.00000 -0.04792 -0.04788 2.18796 D23 -1.94484 -0.00049 0.00000 -0.04636 -0.04633 -1.99117 D24 2.30345 -0.00032 0.00000 -0.04625 -0.04630 2.25715 D25 0.13871 -0.00059 0.00000 -0.05132 -0.05128 0.08743 D26 2.58890 0.00112 0.00000 0.06110 0.06088 2.64978 D27 0.86891 0.00087 0.00000 0.04309 0.04349 0.91241 D28 -0.87155 0.00009 0.00000 0.02239 0.02227 -0.84928 D29 -1.67122 0.00094 0.00000 0.05042 0.05027 -1.62095 D30 2.89199 0.00069 0.00000 0.03241 0.03288 2.92487 D31 1.15152 -0.00009 0.00000 0.01171 0.01166 1.16317 D32 0.43769 0.00179 0.00000 0.05504 0.05496 0.49266 D33 -1.28229 0.00154 0.00000 0.03704 0.03758 -1.24471 D34 -3.02276 0.00075 0.00000 0.01633 0.01636 -3.00641 D35 -0.65845 0.00066 0.00000 0.02947 0.02945 -0.62900 D36 1.12975 -0.00095 0.00000 0.01158 0.01153 1.14127 D37 2.95146 -0.00053 0.00000 -0.01880 -0.01887 2.93259 D38 1.44512 0.00059 0.00000 0.02549 0.02548 1.47060 D39 -3.04987 -0.00101 0.00000 0.00760 0.00756 -3.04231 D40 -1.22816 -0.00059 0.00000 -0.02278 -0.02284 -1.25100 D41 -2.82017 0.00104 0.00000 0.02486 0.02493 -2.79524 D42 -1.03197 -0.00057 0.00000 0.00697 0.00700 -1.02497 D43 0.78974 -0.00015 0.00000 -0.02341 -0.02339 0.76635 D44 -0.05727 0.00067 0.00000 0.03807 0.03807 -0.01921 D45 3.05455 0.00139 0.00000 0.06204 0.06184 3.11639 D46 0.05444 -0.00104 0.00000 -0.04015 -0.03994 0.01450 D47 -3.10919 -0.00056 0.00000 -0.03110 -0.03090 -3.14009 D48 -2.58615 -0.00005 0.00000 -0.04558 -0.04582 -2.63197 D49 0.03810 0.00008 0.00000 -0.02115 -0.02139 0.01671 D50 2.03473 -0.00052 0.00000 -0.04866 -0.04902 1.98570 D51 0.59304 -0.00084 0.00000 -0.07582 -0.07583 0.51720 D52 -3.06590 -0.00071 0.00000 -0.05139 -0.05141 -3.11731 D53 -1.06927 -0.00131 0.00000 -0.07891 -0.07904 -1.14831 D54 -0.03032 0.00104 0.00000 0.02658 0.02633 -0.00399 D55 2.70030 0.00033 0.00000 0.00271 0.00263 2.70294 D56 -1.94252 -0.00029 0.00000 -0.00003 0.00015 -1.94237 D57 3.13944 0.00033 0.00000 0.01480 0.01466 -3.12909 D58 -0.41312 -0.00038 0.00000 -0.00907 -0.00904 -0.42216 D59 1.22724 -0.00100 0.00000 -0.01181 -0.01153 1.21571 D60 -0.00518 -0.00044 0.00000 -0.00204 -0.00228 -0.00746 D61 -2.71344 0.00026 0.00000 0.02919 0.02909 -2.68435 D62 1.82632 -0.00003 0.00000 0.01767 0.01783 1.84415 D63 2.58057 0.00000 0.00000 0.02495 0.02482 2.60540 D64 -0.12769 0.00070 0.00000 0.05618 0.05619 -0.07150 D65 -1.87111 0.00041 0.00000 0.04466 0.04493 -1.82618 D66 -1.90328 -0.00052 0.00000 0.02425 0.02398 -1.87930 D67 1.67164 0.00018 0.00000 0.05547 0.05534 1.72699 D68 -0.07178 -0.00011 0.00000 0.04396 0.04408 -0.02769 D69 -0.90143 0.00038 0.00000 -0.01377 -0.01375 -0.91518 D70 -3.00506 0.00119 0.00000 -0.01524 -0.01506 -3.02012 D71 1.22886 0.00030 0.00000 -0.01852 -0.01840 1.21046 D72 -2.99450 -0.00040 0.00000 -0.02499 -0.02497 -3.01947 D73 1.18506 0.00041 0.00000 -0.02647 -0.02628 1.15878 D74 -0.86421 -0.00048 0.00000 -0.02974 -0.02961 -0.89382 D75 1.06537 -0.00015 0.00000 -0.03218 -0.03179 1.03359 D76 -1.03826 0.00066 0.00000 -0.03366 -0.03310 -1.07135 D77 -3.08752 -0.00022 0.00000 -0.03693 -0.03643 -3.12395 D78 1.00487 -0.00188 0.00000 -0.03915 -0.03917 0.96570 D79 3.12639 -0.00106 0.00000 -0.04504 -0.04517 3.08122 D80 -1.12330 -0.00021 0.00000 -0.03076 -0.03071 -1.15402 D81 -0.92959 -0.00250 0.00000 -0.04880 -0.04909 -0.97869 D82 1.19193 -0.00168 0.00000 -0.05469 -0.05509 1.13684 D83 -3.05776 -0.00083 0.00000 -0.04041 -0.04064 -3.09840 D84 3.13405 -0.00220 0.00000 -0.05523 -0.05530 3.07875 D85 -1.02762 -0.00138 0.00000 -0.06112 -0.06130 -1.08892 D86 1.00588 -0.00053 0.00000 -0.04684 -0.04685 0.95903 Item Value Threshold Converged? Maximum Force 0.012391 0.000450 NO RMS Force 0.002124 0.000300 NO Maximum Displacement 0.126967 0.001800 NO RMS Displacement 0.036147 0.001200 NO Predicted change in Energy=-2.257195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329984 0.220902 1.077317 2 1 0 -2.446897 0.859494 1.965851 3 6 0 -2.526675 -1.159110 1.166504 4 1 0 -2.810986 -1.618395 2.125671 5 6 0 -2.266120 -1.432499 -1.307262 6 1 0 -1.505194 -1.931620 -1.965124 7 1 0 -3.272909 -1.731898 -1.712602 8 6 0 -2.118486 0.079368 -1.401966 9 1 0 -3.095398 0.523086 -1.745109 10 1 0 -1.355359 0.342939 -2.181015 11 8 0 0.559035 -0.806420 2.364236 12 6 0 0.498218 0.302154 1.506286 13 6 0 0.245491 -1.961332 1.609483 14 6 0 0.155050 -0.161020 0.130335 15 1 0 0.505850 0.399416 -0.741203 16 6 0 -0.006503 -1.559228 0.200330 17 1 0 0.134717 -2.267504 -0.618658 18 8 0 0.718989 1.389039 2.016397 19 8 0 0.253216 -3.020166 2.216064 20 6 0 -1.779955 0.727917 -0.102229 21 1 0 -1.463395 1.782630 -0.156426 22 6 0 -2.160587 -1.954212 0.084005 23 1 0 -2.127979 -3.050155 0.196414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100437 0.000000 3 C 1.396808 2.172575 0.000000 4 H 2.171041 2.509590 1.100807 0.000000 5 C 2.902418 3.999897 2.502429 3.480871 0.000000 6 H 3.817077 4.912197 3.383384 4.305555 1.122904 7 H 3.533579 4.574781 3.028895 3.867634 1.125862 8 C 2.492310 3.472555 2.880536 3.975699 1.522007 9 H 2.939943 3.782188 3.410384 4.432806 2.168807 10 H 3.403163 4.319118 3.851495 4.951083 2.178327 11 O 3.325354 3.459712 3.328747 3.474659 4.674759 12 C 2.861703 3.032413 3.376495 3.875948 4.308901 13 C 3.417370 3.915739 2.919708 3.118670 3.885261 14 C 2.686640 3.343755 3.043268 3.860398 3.089564 15 H 3.373550 4.032186 3.906988 4.826171 3.370482 16 C 3.055574 3.863004 2.728526 3.402287 2.719331 17 H 3.891432 4.808590 3.390922 4.077971 2.633520 18 O 3.397448 3.210266 4.213041 4.638677 5.283811 19 O 4.298161 4.733390 3.506123 3.370825 4.613195 20 C 1.396756 2.176942 2.393354 3.395842 2.521082 21 H 2.170736 2.514659 3.396254 4.311721 3.507968 22 C 2.397183 3.397096 1.392125 2.168915 1.489613 23 H 3.393613 4.303251 2.162426 2.497692 2.212902 6 7 8 9 10 6 H 0.000000 7 H 1.796795 0.000000 8 C 2.176545 2.170224 0.000000 9 H 2.933043 2.262193 1.126494 0.000000 10 H 2.289690 2.863801 1.121941 1.802832 0.000000 11 O 4.926507 5.671059 4.705106 5.657666 5.064113 12 C 4.588473 5.359104 3.918507 4.851232 4.127177 13 C 3.980401 4.844381 4.338395 5.346696 4.715958 14 C 3.206615 4.197020 2.752217 3.814538 2.806715 15 H 3.313006 4.445799 2.725102 3.740603 2.353794 16 C 2.659688 3.789265 3.116540 4.202623 3.332935 17 H 2.148278 3.618771 3.346387 4.414740 3.387580 18 O 5.641478 6.291338 4.631599 5.426633 4.797448 19 O 4.664683 5.433931 5.321863 6.281619 5.764746 20 C 3.258682 3.297408 1.491487 2.114568 2.156349 21 H 4.131439 4.248285 2.209438 2.602652 2.486632 22 C 2.151506 2.124730 2.518994 3.218157 3.324998 23 H 2.512215 2.587085 3.514089 4.180127 4.214522 11 12 13 14 15 11 O 0.000000 12 C 1.403108 0.000000 13 C 1.414844 2.279887 0.000000 14 C 2.360097 1.491822 2.331776 0.000000 15 H 3.331760 2.249605 3.341653 1.093951 0.000000 16 C 2.359882 2.329164 1.486910 1.409249 2.232773 17 H 3.348503 3.354200 2.251805 2.235772 2.695407 18 O 2.228591 1.220767 3.408044 2.505582 2.937540 19 O 2.239677 3.406116 1.220299 3.540426 4.528001 20 C 3.729412 2.821111 3.776831 2.142088 2.396061 21 H 4.140910 2.967211 4.478389 2.545461 2.476524 22 C 3.730044 3.766074 2.848921 2.929140 3.651085 23 H 4.117505 4.455406 2.969118 3.682891 4.440238 16 17 18 19 20 16 C 0.000000 17 H 1.091943 0.000000 18 O 3.537897 4.544798 0.000000 19 O 2.502994 2.935335 4.438232 0.000000 20 C 2.909932 3.592383 3.342212 4.853493 0.000000 21 H 3.663034 4.378493 3.104653 5.625150 1.102527 22 C 2.193085 2.420808 4.816994 3.392400 2.715397 23 H 2.592979 2.529166 5.578889 3.122495 3.805803 21 22 23 21 H 0.000000 22 C 3.808920 0.000000 23 H 4.891009 1.102175 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 -0.845265 0.746931 1.405347 2 1 0 -0.340981 1.337998 2.184642 3 6 0 -0.839353 -0.648776 1.460462 4 1 0 -0.338322 -1.169337 2.290981 5 6 0 -2.379170 -0.808457 -0.505655 6 1 0 -2.273484 -1.193687 -1.555103 7 1 0 -3.359353 -1.209537 -0.123631 8 6 0 -2.431574 0.712608 -0.516644 9 1 0 -3.391222 1.050620 -0.033102 10 1 0 -2.455154 1.088711 -1.573404 11 8 0 2.167174 0.021169 0.198508 12 6 0 1.454217 1.142739 -0.251476 13 6 0 1.483078 -1.136938 -0.240335 14 6 0 0.270733 0.688272 -1.037835 15 1 0 -0.127602 1.314099 -1.841824 16 6 0 0.289108 -0.720776 -1.022731 17 1 0 -0.144869 -1.380471 -1.776924 18 8 0 1.904550 2.230565 0.071180 19 8 0 1.978600 -2.207048 0.073439 20 6 0 -1.316072 1.353055 0.238351 21 1 0 -1.193062 2.438658 0.090359 22 6 0 -1.294343 -1.359814 0.353474 23 1 0 -1.126703 -2.447608 0.295249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583667 0.8573933 0.6505166 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 468.5267154297 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.011203 -0.003081 0.008025 Ang= -1.62 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) = -0.510756337045E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.001809158 0.000868222 -0.002563405 2 1 -0.000125518 0.000110165 -0.000179827 3 6 -0.000097714 -0.001455050 -0.000287752 4 1 -0.000062667 0.000116337 0.000103908 5 6 -0.000313091 -0.000433536 -0.000499991 6 1 -0.000163737 -0.000255338 -0.000142211 7 1 -0.000366054 0.000195022 0.000441332 8 6 0.000429969 0.000467151 0.000690562 9 1 0.000127669 0.000002398 -0.000534973 10 1 0.000408020 -0.000114423 0.000549217 11 8 -0.001551642 -0.005907793 0.000637346 12 6 -0.000776974 0.002000651 -0.001190624 13 6 0.001310636 0.002281164 0.000506975 14 6 0.001490362 -0.001103419 -0.000577269 15 1 -0.001416486 0.000058769 -0.000229488 16 6 -0.001563059 0.001352943 0.000767096 17 1 0.000405293 -0.000398086 0.000400653 18 8 0.000966232 0.001059277 -0.000506014 19 8 -0.000014524 0.000814924 0.000114233 20 6 -0.002085845 -0.000270035 0.001737063 21 1 0.000327386 -0.000189545 0.000607227 22 6 0.000991252 0.000796893 0.000597313 23 1 0.000271335 0.000003307 -0.000441369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005907793 RMS 0.001147508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003264958 RMS 0.000513345 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 10 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08300 -0.00108 0.00166 0.00770 0.01032 Eigenvalues --- 0.01144 0.01203 0.01287 0.01836 0.01974 Eigenvalues --- 0.02155 0.02588 0.02691 0.02938 0.03025 Eigenvalues --- 0.03542 0.03748 0.03852 0.04068 0.04179 Eigenvalues --- 0.04381 0.04552 0.04685 0.04990 0.05955 Eigenvalues --- 0.06363 0.06639 0.07397 0.08052 0.08122 Eigenvalues --- 0.08440 0.09499 0.09720 0.10325 0.10868 Eigenvalues --- 0.12360 0.13239 0.15880 0.16622 0.23189 Eigenvalues --- 0.26869 0.29354 0.33855 0.35010 0.36794 Eigenvalues --- 0.39188 0.40056 0.40119 0.40219 0.40622 Eigenvalues --- 0.40907 0.41338 0.41419 0.43470 0.45191 Eigenvalues --- 0.45548 0.49995 0.52718 0.57871 0.64503 Eigenvalues --- 0.77463 0.94820 1.01885 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.59589 0.57628 -0.14481 -0.14222 0.14096 D11 D14 D48 D35 D32 1 0.12014 0.11712 -0.11225 0.10916 -0.10811 RFO step: Lambda0=9.830444930D-10 Lambda=-2.92564966D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07881872 RMS(Int)= 0.00374908 Iteration 2 RMS(Cart)= 0.00434137 RMS(Int)= 0.00102441 Iteration 3 RMS(Cart)= 0.00001467 RMS(Int)= 0.00102430 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07952 -0.00007 0.00000 0.00141 0.00141 2.08094 R2 2.63958 0.00077 0.00000 0.01101 0.01053 2.65011 R3 2.63949 -0.00266 0.00000 -0.03689 -0.03697 2.60251 R4 2.08022 0.00006 0.00000 -0.00079 -0.00079 2.07943 R5 2.63074 -0.00081 0.00000 0.00032 -0.00005 2.63068 R6 2.12198 0.00009 0.00000 -0.00166 -0.00166 2.12032 R7 2.12757 0.00012 0.00000 0.00059 0.00059 2.12816 R8 2.87618 0.00025 0.00000 0.00892 0.00965 2.88583 R9 2.81496 -0.00014 0.00000 0.00412 0.00451 2.81947 R10 2.12877 0.00005 0.00000 -0.00058 -0.00058 2.12819 R11 2.12016 -0.00013 0.00000 0.00053 0.00053 2.12069 R12 2.81850 -0.00055 0.00000 -0.00873 -0.00852 2.80998 R13 2.65149 0.00316 0.00000 0.06856 0.06850 2.71999 R14 2.67367 -0.00326 0.00000 -0.06326 -0.06308 2.61059 R15 2.81914 -0.00010 0.00000 -0.01293 -0.01305 2.80608 R16 2.30692 0.00091 0.00000 -0.00208 -0.00208 2.30484 R17 2.80985 -0.00026 0.00000 0.01233 0.01243 2.82228 R18 2.30603 -0.00065 0.00000 0.00282 0.00282 2.30885 R19 2.06727 -0.00024 0.00000 -0.00526 -0.00526 2.06201 R20 2.66310 -0.00084 0.00000 -0.00757 -0.00792 2.65518 R21 4.04796 -0.00042 0.00000 0.09177 0.09141 4.13937 R22 2.06347 0.00001 0.00000 0.00514 0.00514 2.06861 R23 4.14433 -0.00074 0.00000 -0.13200 -0.13179 4.01254 R24 2.08347 -0.00012 0.00000 -0.00104 -0.00104 2.08243 R25 2.08281 -0.00004 0.00000 0.00105 0.00105 2.08386 A1 2.10228 -0.00011 0.00000 -0.01059 -0.01059 2.09169 A2 2.10954 -0.00037 0.00000 -0.00745 -0.00743 2.10212 A3 2.05783 0.00049 0.00000 0.02028 0.02012 2.07794 A4 2.09927 0.00000 0.00000 -0.00220 -0.00202 2.09725 A5 2.06871 -0.00033 0.00000 -0.01767 -0.01809 2.05062 A6 2.10268 0.00032 0.00000 0.01994 0.02017 2.12285 A7 1.85131 0.00002 0.00000 0.01769 0.01713 1.86844 A8 1.91702 0.00024 0.00000 0.00559 0.00636 1.92338 A9 1.92143 -0.00010 0.00000 -0.00569 -0.00459 1.91684 A10 1.90551 0.00009 0.00000 -0.00399 -0.00273 1.90278 A11 1.88228 0.00015 0.00000 -0.01461 -0.01356 1.86873 A12 1.98138 -0.00038 0.00000 0.00179 -0.00180 1.97958 A13 1.90297 -0.00012 0.00000 -0.00656 -0.00511 1.89786 A14 1.92042 0.00000 0.00000 0.00090 0.00149 1.92191 A15 1.98202 0.00021 0.00000 0.00220 -0.00143 1.98059 A16 1.86065 0.00006 0.00000 -0.00353 -0.00403 1.85663 A17 1.86608 0.00008 0.00000 0.01966 0.02067 1.88675 A18 1.92684 -0.00023 0.00000 -0.01251 -0.01128 1.91556 A19 1.88508 -0.00034 0.00000 -0.00252 -0.00387 1.88121 A20 1.90566 -0.00071 0.00000 -0.01909 -0.02084 1.88482 A21 2.02649 0.00125 0.00000 0.01983 0.01989 2.04638 A22 2.35101 -0.00055 0.00000 -0.00037 -0.00032 2.35069 A23 1.89903 0.00093 0.00000 0.02051 0.01958 1.91860 A24 2.02830 -0.00103 0.00000 -0.00524 -0.00481 2.02349 A25 2.35576 0.00010 0.00000 -0.01509 -0.01466 2.34110 A26 2.09669 0.00012 0.00000 0.01315 0.01123 2.10792 A27 1.86356 -0.00009 0.00000 0.01384 0.01367 1.87723 A28 1.75086 -0.00012 0.00000 -0.01338 -0.01129 1.73956 A29 2.19521 0.00011 0.00000 0.02024 0.01768 2.21289 A30 1.56137 -0.00025 0.00000 -0.04950 -0.04806 1.51331 A31 1.88975 0.00014 0.00000 -0.02284 -0.02527 1.86448 A32 1.87125 0.00021 0.00000 -0.01084 -0.01121 1.86004 A33 2.11003 -0.00031 0.00000 -0.02429 -0.02436 2.08567 A34 1.73962 0.00007 0.00000 0.04038 0.04112 1.78074 A35 2.20369 0.00008 0.00000 0.00543 0.00390 2.20758 A36 1.86362 0.00005 0.00000 0.03016 0.02805 1.89167 A37 1.54122 -0.00008 0.00000 -0.00511 -0.00409 1.53713 A38 2.08139 0.00010 0.00000 0.02049 0.01895 2.10034 A39 1.68444 -0.00002 0.00000 0.01223 0.01293 1.69737 A40 2.09651 -0.00009 0.00000 -0.00209 -0.00350 2.09301 A41 1.69027 -0.00027 0.00000 -0.07656 -0.07782 1.61245 A42 2.02451 0.00013 0.00000 0.01972 0.01811 2.04262 A43 1.71425 -0.00004 0.00000 -0.02725 -0.02577 1.68848 A44 2.10318 0.00000 0.00000 -0.01931 -0.02106 2.08211 A45 1.68523 -0.00012 0.00000 0.00352 0.00465 1.68987 A46 2.09023 0.00020 0.00000 0.01095 0.01013 2.10036 A47 1.62687 0.00010 0.00000 0.06341 0.06210 1.68897 A48 2.03265 -0.00020 0.00000 -0.01326 -0.01278 2.01986 A49 1.71592 0.00000 0.00000 -0.00680 -0.00583 1.71009 D1 0.01120 0.00001 0.00000 -0.01013 -0.01013 0.00106 D2 -2.96182 0.00002 0.00000 -0.01254 -0.01243 -2.97425 D3 2.97828 0.00003 0.00000 0.00350 0.00321 2.98149 D4 0.00527 0.00005 0.00000 0.00108 0.00091 0.00618 D5 -2.71295 -0.00010 0.00000 -0.01987 -0.02049 -2.73344 D6 1.79661 0.00021 0.00000 0.05763 0.05890 1.85551 D7 -0.00890 0.00029 0.00000 0.08280 0.08225 0.07335 D8 0.60391 -0.00015 0.00000 -0.03324 -0.03360 0.57031 D9 -1.16971 0.00016 0.00000 0.04426 0.04578 -1.12393 D10 -2.97523 0.00024 0.00000 0.06943 0.06914 -2.90609 D11 -0.56805 -0.00007 0.00000 -0.04421 -0.04376 -0.61181 D12 1.13633 -0.00003 0.00000 0.02879 0.02737 1.16370 D13 2.94271 -0.00005 0.00000 0.02572 0.02598 2.96869 D14 2.74246 -0.00002 0.00000 -0.04442 -0.04381 2.69865 D15 -1.83634 0.00002 0.00000 0.02859 0.02732 -1.80902 D16 -0.02996 0.00000 0.00000 0.02552 0.02593 -0.00403 D17 2.13248 -0.00017 0.00000 -0.17222 -0.17167 1.96081 D18 0.09762 -0.00017 0.00000 -0.16467 -0.16471 -0.06709 D19 -2.07210 -0.00002 0.00000 -0.15051 -0.14999 -2.22208 D20 0.10935 -0.00038 0.00000 -0.19436 -0.19439 -0.08504 D21 -1.92551 -0.00039 0.00000 -0.18680 -0.18743 -2.11294 D22 2.18796 -0.00023 0.00000 -0.17265 -0.17271 2.01525 D23 -1.99117 -0.00039 0.00000 -0.17410 -0.17413 -2.16530 D24 2.25715 -0.00039 0.00000 -0.16654 -0.16717 2.08998 D25 0.08743 -0.00024 0.00000 -0.15238 -0.15245 -0.06501 D26 2.64978 0.00004 0.00000 0.12975 0.12899 2.77876 D27 0.91241 0.00012 0.00000 0.09016 0.09033 1.00274 D28 -0.84928 0.00010 0.00000 0.06703 0.06717 -0.78212 D29 -1.62095 0.00010 0.00000 0.13964 0.13940 -1.48156 D30 2.92487 0.00018 0.00000 0.10005 0.10074 3.02560 D31 1.16317 0.00016 0.00000 0.07692 0.07757 1.24075 D32 0.49266 0.00008 0.00000 0.12547 0.12547 0.61812 D33 -1.24471 0.00016 0.00000 0.08588 0.08681 -1.15791 D34 -3.00641 0.00014 0.00000 0.06275 0.06364 -2.94276 D35 -0.62900 0.00023 0.00000 0.11765 0.11775 -0.51125 D36 1.14127 0.00007 0.00000 0.09118 0.08990 1.23117 D37 2.93259 -0.00009 0.00000 0.02447 0.02319 2.95577 D38 1.47060 0.00026 0.00000 0.12423 0.12472 1.59532 D39 -3.04231 0.00010 0.00000 0.09776 0.09687 -2.94544 D40 -1.25100 -0.00006 0.00000 0.03105 0.03016 -1.22084 D41 -2.79524 0.00026 0.00000 0.12456 0.12552 -2.66972 D42 -1.02497 0.00010 0.00000 0.09809 0.09767 -0.92730 D43 0.76635 -0.00007 0.00000 0.03138 0.03096 0.79730 D44 -0.01921 0.00028 0.00000 0.09358 0.09254 0.07334 D45 3.11639 0.00041 0.00000 0.14538 0.14524 -3.02156 D46 0.01450 -0.00028 0.00000 -0.07605 -0.07565 -0.06115 D47 -3.14009 -0.00010 0.00000 -0.06443 -0.06298 3.08011 D48 -2.63197 -0.00044 0.00000 -0.16496 -0.16370 -2.79566 D49 0.01671 -0.00017 0.00000 -0.07573 -0.07474 -0.05803 D50 1.98570 -0.00009 0.00000 -0.10162 -0.10262 1.88308 D51 0.51720 -0.00061 0.00000 -0.23048 -0.22968 0.28752 D52 -3.11731 -0.00034 0.00000 -0.14125 -0.14072 3.02516 D53 -1.14831 -0.00027 0.00000 -0.16715 -0.16860 -1.31692 D54 -0.00399 0.00018 0.00000 0.02839 0.02883 0.02484 D55 2.70294 0.00016 0.00000 -0.03076 -0.02898 2.67396 D56 -1.94237 0.00003 0.00000 -0.01726 -0.01496 -1.95733 D57 -3.12909 -0.00005 0.00000 0.01344 0.01276 -3.11633 D58 -0.42216 -0.00006 0.00000 -0.04571 -0.04505 -0.46721 D59 1.21571 -0.00019 0.00000 -0.03220 -0.03103 1.18469 D60 -0.00746 -0.00002 0.00000 0.02729 0.02838 0.02093 D61 -2.68435 0.00012 0.00000 0.10044 0.10099 -2.58336 D62 1.84415 0.00015 0.00000 0.08056 0.08180 1.92595 D63 2.60540 0.00026 0.00000 0.12028 0.12181 2.72721 D64 -0.07150 0.00040 0.00000 0.19343 0.19442 0.12292 D65 -1.82618 0.00044 0.00000 0.17356 0.17522 -1.65096 D66 -1.87930 0.00009 0.00000 0.04592 0.04591 -1.83339 D67 1.72699 0.00023 0.00000 0.11907 0.11852 1.84550 D68 -0.02769 0.00027 0.00000 0.09919 0.09932 0.07163 D69 -0.91518 -0.00013 0.00000 -0.10302 -0.10235 -1.01753 D70 -3.02012 -0.00018 0.00000 -0.11102 -0.10916 -3.12928 D71 1.21046 -0.00024 0.00000 -0.10834 -0.10874 1.10173 D72 -3.01947 -0.00019 0.00000 -0.10497 -0.10415 -3.12362 D73 1.15878 -0.00023 0.00000 -0.11297 -0.11097 1.04781 D74 -0.89382 -0.00029 0.00000 -0.11029 -0.11054 -1.00436 D75 1.03359 -0.00024 0.00000 -0.10095 -0.09999 0.93360 D76 -1.07135 -0.00028 0.00000 -0.10895 -0.10680 -1.17816 D77 -3.12395 -0.00034 0.00000 -0.10627 -0.10638 3.05285 D78 0.96570 0.00021 0.00000 -0.07422 -0.07455 0.89115 D79 3.08122 0.00021 0.00000 -0.08268 -0.08353 2.99769 D80 -1.15402 0.00003 0.00000 -0.08487 -0.08483 -1.23885 D81 -0.97869 -0.00006 0.00000 -0.08729 -0.08875 -1.06744 D82 1.13684 -0.00006 0.00000 -0.09575 -0.09773 1.03911 D83 -3.09840 -0.00024 0.00000 -0.09795 -0.09903 3.08575 D84 3.07875 -0.00012 0.00000 -0.09709 -0.09714 2.98161 D85 -1.08892 -0.00012 0.00000 -0.10555 -0.10612 -1.19504 D86 0.95903 -0.00030 0.00000 -0.10775 -0.10742 0.85161 Item Value Threshold Converged? Maximum Force 0.003265 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.401937 0.001800 NO RMS Displacement 0.079168 0.001200 NO Predicted change in Energy=-2.904117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375709 0.164587 1.082750 2 1 0 -2.539701 0.778107 1.982365 3 6 0 -2.528784 -1.227783 1.150138 4 1 0 -2.813045 -1.707503 2.098778 5 6 0 -2.284676 -1.409215 -1.320522 6 1 0 -1.588673 -1.925123 -2.033516 7 1 0 -3.334025 -1.651155 -1.650064 8 6 0 -2.079174 0.102677 -1.384008 9 1 0 -2.999904 0.574596 -1.828807 10 1 0 -1.231448 0.348211 -2.077153 11 8 0 0.519505 -0.752915 2.372858 12 6 0 0.553562 0.341902 1.439067 13 6 0 0.218299 -1.901079 1.666152 14 6 0 0.151708 -0.178257 0.107557 15 1 0 0.403988 0.366082 -0.803870 16 6 0 -0.039529 -1.564475 0.234118 17 1 0 0.140133 -2.319491 -0.537866 18 8 0 0.931685 1.422678 1.859224 19 8 0 0.217050 -2.939742 2.309540 20 6 0 -1.837655 0.724063 -0.054852 21 1 0 -1.504425 1.774411 -0.046114 22 6 0 -2.114910 -1.973767 0.050069 23 1 0 -2.060135 -3.073423 0.111457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101185 0.000000 3 C 1.402379 2.171708 0.000000 4 H 2.174464 2.503303 1.100388 0.000000 5 C 2.874169 3.969695 2.489310 3.472716 0.000000 6 H 3.833722 4.933478 3.392012 4.315356 1.122026 7 H 3.418122 4.441487 2.944280 3.785288 1.126173 8 C 2.485288 3.464211 2.897269 3.993133 1.527114 9 H 3.005810 3.844247 3.513494 4.546297 2.169196 10 H 3.365714 4.286726 3.818670 4.915873 2.184107 11 O 3.299766 3.443146 3.318525 3.477391 4.683505 12 C 2.956186 3.170761 3.471058 3.996163 4.328664 13 C 3.366929 3.858055 2.875076 3.068173 3.927726 14 C 2.730637 3.416609 3.061620 3.885011 3.080687 15 H 3.365509 4.074085 3.867777 4.803584 3.263054 16 C 3.027799 3.846417 2.673732 3.345117 2.735269 17 H 3.889280 4.809177 3.341302 4.005955 2.705707 18 O 3.622784 3.532868 4.416174 4.886555 5.336232 19 O 4.226614 4.639948 3.437240 3.277851 4.666744 20 C 1.377190 2.155468 2.395697 3.391463 2.520441 21 H 2.150582 2.485788 3.390206 4.293806 3.516871 22 C 2.388933 3.389252 1.392098 2.180711 1.491998 23 H 3.395247 4.308661 2.169073 2.526273 2.206937 6 7 8 9 10 6 H 0.000000 7 H 1.807858 0.000000 8 C 2.185046 2.172870 0.000000 9 H 2.877859 2.257777 1.126187 0.000000 10 H 2.301643 2.932695 1.122219 1.800100 0.000000 11 O 5.023407 5.642733 4.647496 5.639373 4.907231 12 C 4.667698 5.350546 3.867594 4.833246 3.943362 13 C 4.117434 4.866082 4.312412 5.357288 4.601456 14 C 3.265679 4.172408 2.698245 3.774779 2.638797 15 H 3.276026 4.331054 2.563598 3.560962 2.072733 16 C 2.769852 3.796230 3.091583 4.194653 3.228160 17 H 2.319755 3.708562 3.392371 4.461177 3.371539 18 O 5.719563 6.321379 4.618033 5.456941 4.618299 19 O 4.811676 5.472573 5.307660 6.310728 5.670261 20 C 3.315915 3.228852 1.486980 2.126048 2.144400 21 H 4.200407 4.201737 2.216978 2.618016 2.496734 22 C 2.149562 2.116783 2.523782 3.287483 3.270651 23 H 2.478261 2.597806 3.510611 4.237433 4.145397 11 12 13 14 15 11 O 0.000000 12 C 1.439358 0.000000 13 C 1.381463 2.279239 0.000000 14 C 2.365819 1.484914 2.324170 0.000000 15 H 3.370030 2.248048 3.357902 1.091169 0.000000 16 C 2.354859 2.331938 1.493485 1.405059 2.236332 17 H 3.327221 3.340988 2.244743 2.236423 2.711583 18 O 2.273086 1.219666 3.404931 2.497938 2.913233 19 O 2.208552 3.411767 1.221790 3.532534 4.544969 20 C 3.692079 2.845305 3.752355 2.190462 2.390427 21 H 4.041670 2.914302 4.405548 2.565016 2.489904 22 C 3.718330 3.796364 2.839168 2.892182 3.542450 23 H 4.141647 4.500934 2.997120 3.643384 4.328963 16 17 18 19 20 16 C 0.000000 17 H 1.094663 0.000000 18 O 3.536568 4.514025 0.000000 19 O 2.502912 2.915193 4.443444 0.000000 20 C 2.924751 3.661717 3.438167 4.820335 0.000000 21 H 3.656858 4.439192 3.112661 5.543989 1.101975 22 C 2.123347 2.355931 4.908220 3.387677 2.714068 23 H 2.524841 2.414791 5.676319 3.167809 3.807631 21 22 23 21 H 0.000000 22 C 3.798787 0.000000 23 H 4.882124 1.102729 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 -0.865251 0.590214 1.482259 2 1 0 -0.375016 1.066202 2.345806 3 6 0 -0.894473 -0.808100 1.379642 4 1 0 -0.429935 -1.429585 2.159907 5 6 0 -2.426525 -0.667339 -0.577312 6 1 0 -2.406546 -0.992116 -1.651120 7 1 0 -3.404940 -1.018581 -0.144183 8 6 0 -2.359777 0.855559 -0.485644 9 1 0 -3.343025 1.237728 -0.091352 10 1 0 -2.235520 1.298767 -1.509120 11 8 0 2.137342 -0.042308 0.268664 12 6 0 1.487666 1.145944 -0.218912 13 6 0 1.458858 -1.133019 -0.239716 14 6 0 0.288135 0.729748 -0.988897 15 1 0 -0.175246 1.405857 -1.709178 16 6 0 0.272279 -0.674822 -1.022393 17 1 0 -0.114716 -1.302285 -1.831598 18 8 0 2.024619 2.214438 0.021058 19 8 0 1.929509 -2.227981 0.029204 20 6 0 -1.279884 1.348397 0.409929 21 1 0 -1.059672 2.427784 0.382013 22 6 0 -1.340350 -1.355215 0.179727 23 1 0 -1.231212 -2.435173 -0.014674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578031 0.8536457 0.6477603 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 468.4434010512 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 -0.028998 0.003427 0.014274 Ang= -3.73 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) = -0.491052958776E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 -0.006991298 -0.006156201 0.013843669 2 1 0.000079729 -0.000382605 0.000836147 3 6 0.000194835 0.004520041 0.000090867 4 1 0.000626776 -0.000448465 -0.000468331 5 6 0.001704248 0.002268821 0.000799641 6 1 -0.000245973 0.000744358 -0.000294365 7 1 0.000586309 0.000007566 -0.000641616 8 6 -0.001830557 -0.002844808 -0.003632851 9 1 0.000165268 0.000309712 0.000575075 10 1 -0.000730332 -0.000324972 -0.001532494 11 8 0.007664077 0.033609902 -0.001471994 12 6 0.001028725 -0.010084005 0.006030669 13 6 -0.005621541 -0.013088381 -0.005387937 14 6 0.000534277 0.000911139 0.001425077 15 1 0.002971089 -0.000044733 -0.000065849 16 6 0.003894439 -0.002512940 -0.001680711 17 1 -0.000180386 0.001005452 -0.000926915 18 8 -0.003343224 -0.006144098 0.002638035 19 8 -0.000518054 -0.005158521 -0.000153689 20 6 0.004890950 0.005163591 -0.008798991 21 1 -0.001127910 0.001009722 -0.001526879 22 6 -0.003493703 -0.002255218 -0.000473288 23 1 -0.000257743 -0.000105356 0.000816730 ------------------------------------------------------------------- Cartesian Forces: Max 0.033609902 RMS 0.005610868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019521183 RMS 0.002708276 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 9 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08278 -0.00262 0.00352 0.00787 0.01004 Eigenvalues --- 0.01150 0.01192 0.01278 0.01842 0.01985 Eigenvalues --- 0.02164 0.02597 0.02694 0.02942 0.03037 Eigenvalues --- 0.03548 0.03784 0.03878 0.04071 0.04182 Eigenvalues --- 0.04358 0.04538 0.04690 0.04954 0.05944 Eigenvalues --- 0.06350 0.06647 0.07400 0.08040 0.08095 Eigenvalues --- 0.08446 0.09522 0.09781 0.10335 0.10910 Eigenvalues --- 0.12349 0.13354 0.15972 0.16825 0.24018 Eigenvalues --- 0.27150 0.29467 0.34326 0.34920 0.37066 Eigenvalues --- 0.39250 0.40068 0.40135 0.40221 0.40640 Eigenvalues --- 0.40904 0.41359 0.41418 0.43588 0.45256 Eigenvalues --- 0.45744 0.49967 0.53114 0.57698 0.64438 Eigenvalues --- 0.77158 0.94922 1.01911 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59478 0.57522 -0.14835 0.14401 -0.13948 D11 D48 D14 D35 D32 1 0.11815 -0.11678 0.11451 0.10921 -0.10741 RFO step: Lambda0=2.912275753D-05 Lambda=-4.71878791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08166301 RMS(Int)= 0.00304667 Iteration 2 RMS(Cart)= 0.00416903 RMS(Int)= 0.00074854 Iteration 3 RMS(Cart)= 0.00000925 RMS(Int)= 0.00074849 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08094 0.00046 0.00000 -0.00165 -0.00165 2.07928 R2 2.65011 -0.00325 0.00000 -0.02010 -0.01930 2.63081 R3 2.60251 0.01396 0.00000 0.04711 0.04727 2.64978 R4 2.07943 -0.00037 0.00000 -0.00093 -0.00093 2.07851 R5 2.63068 0.00211 0.00000 0.02003 0.02061 2.65129 R6 2.12032 -0.00031 0.00000 0.00063 0.00063 2.12095 R7 2.12816 -0.00036 0.00000 -0.00087 -0.00087 2.12729 R8 2.88583 -0.00168 0.00000 -0.00357 -0.00328 2.88255 R9 2.81947 0.00175 0.00000 0.00627 0.00661 2.82607 R10 2.12819 -0.00023 0.00000 -0.00123 -0.00123 2.12695 R11 2.12069 0.00032 0.00000 0.00062 0.00062 2.12131 R12 2.80998 0.00367 0.00000 0.00366 0.00355 2.81353 R13 2.71999 -0.01683 0.00000 -0.08797 -0.08779 2.63220 R14 2.61059 0.01952 0.00000 0.09859 0.09863 2.70921 R15 2.80608 0.00050 0.00000 -0.00618 -0.00608 2.80000 R16 2.30484 -0.00557 0.00000 0.00191 0.00191 2.30675 R17 2.82228 0.00062 0.00000 0.00320 0.00303 2.82530 R18 2.30885 0.00430 0.00000 -0.00405 -0.00405 2.30480 R19 2.06201 0.00072 0.00000 -0.00217 -0.00217 2.05984 R20 2.65518 0.00138 0.00000 0.00585 0.00465 2.65982 R21 4.13937 0.00381 0.00000 0.05896 0.05871 4.19808 R22 2.06861 -0.00007 0.00000 0.00215 0.00215 2.07076 R23 4.01254 0.00284 0.00000 -0.08746 -0.08788 3.92466 R24 2.08243 0.00061 0.00000 -0.00132 -0.00132 2.08111 R25 2.08386 0.00014 0.00000 0.00032 0.00032 2.08417 A1 2.09169 0.00078 0.00000 0.01050 0.01088 2.10257 A2 2.10212 0.00213 0.00000 0.00753 0.00793 2.11005 A3 2.07794 -0.00292 0.00000 -0.01658 -0.01743 2.06051 A4 2.09725 -0.00027 0.00000 0.01324 0.01339 2.11063 A5 2.05062 0.00199 0.00000 0.00849 0.00804 2.05866 A6 2.12285 -0.00170 0.00000 -0.02195 -0.02170 2.10115 A7 1.86844 0.00006 0.00000 -0.00053 -0.00090 1.86754 A8 1.92338 -0.00118 0.00000 -0.00609 -0.00535 1.91803 A9 1.91684 0.00044 0.00000 -0.00364 -0.00296 1.91389 A10 1.90278 -0.00044 0.00000 -0.00586 -0.00528 1.89750 A11 1.86873 -0.00068 0.00000 0.00325 0.00402 1.87274 A12 1.97958 0.00173 0.00000 0.01243 0.01009 1.98967 A13 1.89786 0.00068 0.00000 0.01164 0.01249 1.91036 A14 1.92191 -0.00034 0.00000 -0.00617 -0.00531 1.91660 A15 1.98059 -0.00101 0.00000 -0.01088 -0.01369 1.96690 A16 1.85663 -0.00041 0.00000 -0.00268 -0.00310 1.85353 A17 1.88675 -0.00006 0.00000 0.00022 0.00101 1.88775 A18 1.91556 0.00118 0.00000 0.00852 0.00942 1.92498 A19 1.88121 0.00010 0.00000 -0.00089 -0.00103 1.88018 A20 1.88482 0.00462 0.00000 0.02834 0.02812 1.91294 A21 2.04638 -0.00748 0.00000 -0.03825 -0.03827 2.00811 A22 2.35069 0.00290 0.00000 0.01110 0.01106 2.36175 A23 1.91860 -0.00479 0.00000 -0.02752 -0.02808 1.89053 A24 2.02349 0.00573 0.00000 0.01913 0.01934 2.04283 A25 2.34110 -0.00094 0.00000 0.00838 0.00857 2.34966 A26 2.10792 -0.00011 0.00000 0.01600 0.01623 2.12415 A27 1.87723 0.00054 0.00000 -0.00072 -0.00068 1.87655 A28 1.73956 -0.00027 0.00000 -0.07668 -0.07487 1.66469 A29 2.21289 -0.00052 0.00000 -0.00317 -0.00370 2.20919 A30 1.51331 0.00076 0.00000 0.03150 0.03281 1.54612 A31 1.86448 -0.00043 0.00000 0.01062 0.00702 1.87150 A32 1.86004 -0.00043 0.00000 0.00083 0.00170 1.86175 A33 2.08567 0.00096 0.00000 -0.00780 -0.00879 2.07688 A34 1.78074 -0.00063 0.00000 0.03484 0.03586 1.81660 A35 2.20758 -0.00057 0.00000 -0.01030 -0.01046 2.19713 A36 1.89167 0.00020 0.00000 -0.01910 -0.02212 1.86955 A37 1.53713 0.00052 0.00000 0.01747 0.01885 1.55598 A38 2.10034 -0.00026 0.00000 -0.00956 -0.01064 2.08970 A39 1.69737 -0.00069 0.00000 0.01611 0.01596 1.71332 A40 2.09301 0.00034 0.00000 -0.00056 -0.00019 2.09283 A41 1.61245 0.00095 0.00000 -0.00711 -0.00768 1.60477 A42 2.04262 -0.00026 0.00000 0.00792 0.00867 2.05129 A43 1.68848 0.00035 0.00000 -0.00269 -0.00215 1.68633 A44 2.08211 0.00044 0.00000 0.00690 0.00625 2.08836 A45 1.68987 0.00020 0.00000 0.00705 0.00657 1.69644 A46 2.10036 -0.00090 0.00000 -0.00430 -0.00419 2.09616 A47 1.68897 0.00001 0.00000 0.01128 0.01065 1.69962 A48 2.01986 0.00045 0.00000 -0.01218 -0.01176 2.00810 A49 1.71009 -0.00018 0.00000 0.00439 0.00514 1.71523 D1 0.00106 -0.00012 0.00000 -0.00046 -0.00058 0.00049 D2 -2.97425 -0.00012 0.00000 0.00308 0.00335 -2.97090 D3 2.98149 -0.00007 0.00000 0.01043 0.00999 2.99149 D4 0.00618 -0.00008 0.00000 0.01397 0.01393 0.02011 D5 -2.73344 0.00008 0.00000 0.05476 0.05426 -2.67918 D6 1.85551 -0.00056 0.00000 0.05529 0.05592 1.91144 D7 0.07335 -0.00064 0.00000 0.04868 0.04865 0.12200 D8 0.57031 0.00017 0.00000 0.04354 0.04337 0.61368 D9 -1.12393 -0.00047 0.00000 0.04407 0.04504 -1.07889 D10 -2.90609 -0.00055 0.00000 0.03747 0.03776 -2.86833 D11 -0.61181 0.00028 0.00000 0.01060 0.01051 -0.60130 D12 1.16370 0.00051 0.00000 0.02967 0.02855 1.19226 D13 2.96869 0.00020 0.00000 0.03820 0.03767 3.00637 D14 2.69865 0.00012 0.00000 0.01058 0.01089 2.70955 D15 -1.80902 0.00036 0.00000 0.02965 0.02893 -1.78009 D16 -0.00403 0.00004 0.00000 0.03818 0.03805 0.03402 D17 1.96081 -0.00019 0.00000 0.12756 0.12798 2.08879 D18 -0.06709 0.00011 0.00000 0.12752 0.12752 0.06043 D19 -2.22208 -0.00043 0.00000 0.12897 0.12905 -2.09304 D20 -0.08504 0.00069 0.00000 0.13517 0.13520 0.05015 D21 -2.11294 0.00098 0.00000 0.13514 0.13474 -1.97820 D22 2.01525 0.00044 0.00000 0.13659 0.13627 2.15151 D23 -2.16530 0.00075 0.00000 0.12719 0.12733 -2.03797 D24 2.08998 0.00104 0.00000 0.12716 0.12688 2.21686 D25 -0.06501 0.00050 0.00000 0.12860 0.12840 0.06339 D26 2.77876 0.00023 0.00000 -0.08652 -0.08717 2.69160 D27 1.00274 -0.00011 0.00000 -0.10316 -0.10289 0.89985 D28 -0.78212 -0.00002 0.00000 -0.11123 -0.11144 -0.89356 D29 -1.48156 0.00016 0.00000 -0.08724 -0.08756 -1.56912 D30 3.02560 -0.00019 0.00000 -0.10388 -0.10328 2.92232 D31 1.24075 -0.00009 0.00000 -0.11195 -0.11183 1.12891 D32 0.61812 0.00019 0.00000 -0.08477 -0.08519 0.53293 D33 -1.15791 -0.00015 0.00000 -0.10141 -0.10091 -1.25882 D34 -2.94276 -0.00006 0.00000 -0.10948 -0.10947 -3.05223 D35 -0.51125 -0.00030 0.00000 -0.11809 -0.11779 -0.62904 D36 1.23117 -0.00058 0.00000 -0.10493 -0.10530 1.12588 D37 2.95577 0.00028 0.00000 -0.11073 -0.11077 2.84500 D38 1.59532 -0.00012 0.00000 -0.11017 -0.11007 1.48525 D39 -2.94544 -0.00040 0.00000 -0.09701 -0.09758 -3.04302 D40 -1.22084 0.00046 0.00000 -0.10281 -0.10305 -1.32389 D41 -2.66972 -0.00002 0.00000 -0.10867 -0.10813 -2.77785 D42 -0.92730 -0.00030 0.00000 -0.09551 -0.09564 -1.02293 D43 0.79730 0.00057 0.00000 -0.10131 -0.10111 0.69620 D44 0.07334 -0.00056 0.00000 0.00011 -0.00057 0.07276 D45 -3.02156 -0.00144 0.00000 -0.02167 -0.02197 -3.04353 D46 -0.06115 0.00062 0.00000 0.00667 0.00737 -0.05377 D47 3.08011 0.00011 0.00000 -0.01007 -0.00907 3.07104 D48 -2.79566 0.00050 0.00000 -0.03293 -0.03310 -2.82876 D49 -0.05803 0.00020 0.00000 -0.00728 -0.00691 -0.06494 D50 1.88308 -0.00022 0.00000 -0.02700 -0.02850 1.85458 D51 0.28752 0.00119 0.00000 -0.00747 -0.00729 0.28024 D52 3.02516 0.00089 0.00000 0.01817 0.01890 3.04406 D53 -1.31692 0.00048 0.00000 -0.00155 -0.00269 -1.31961 D54 0.02484 -0.00047 0.00000 -0.01098 -0.01133 0.01351 D55 2.67396 -0.00077 0.00000 -0.04367 -0.04341 2.63055 D56 -1.95733 -0.00028 0.00000 -0.00473 -0.00264 -1.95997 D57 -3.11633 0.00017 0.00000 0.01001 0.00925 -3.10708 D58 -0.46721 -0.00013 0.00000 -0.02269 -0.02283 -0.49004 D59 1.18469 0.00036 0.00000 0.01625 0.01794 1.20263 D60 0.02093 -0.00026 0.00000 0.00857 0.00870 0.02963 D61 -2.58336 -0.00050 0.00000 0.04296 0.04264 -2.54072 D62 1.92595 -0.00108 0.00000 0.04039 0.04060 1.96655 D63 2.72721 -0.00043 0.00000 0.04200 0.04255 2.76976 D64 0.12292 -0.00068 0.00000 0.07640 0.07649 0.19941 D65 -1.65096 -0.00126 0.00000 0.07382 0.07445 -1.57650 D66 -1.83339 0.00000 0.00000 0.09070 0.09003 -1.74337 D67 1.84550 -0.00024 0.00000 0.12509 0.12396 1.96947 D68 0.07163 -0.00082 0.00000 0.12252 0.12192 0.19356 D69 -1.01753 0.00035 0.00000 -0.08259 -0.08330 -1.10083 D70 -3.12928 0.00054 0.00000 -0.07366 -0.07308 3.08082 D71 1.10173 0.00063 0.00000 -0.08028 -0.08047 1.02126 D72 -3.12362 0.00034 0.00000 -0.10137 -0.10154 3.05802 D73 1.04781 0.00053 0.00000 -0.09244 -0.09133 0.95648 D74 -1.00436 0.00062 0.00000 -0.09907 -0.09872 -1.10308 D75 0.93360 0.00070 0.00000 -0.11034 -0.11058 0.82301 D76 -1.17816 0.00090 0.00000 -0.10141 -0.10037 -1.27853 D77 3.05285 0.00098 0.00000 -0.10804 -0.10776 2.94510 D78 0.89115 -0.00135 0.00000 -0.09993 -0.10014 0.79100 D79 2.99769 -0.00085 0.00000 -0.08900 -0.08995 2.90774 D80 -1.23885 -0.00043 0.00000 -0.09818 -0.09861 -1.33746 D81 -1.06744 -0.00067 0.00000 -0.10941 -0.10943 -1.17687 D82 1.03911 -0.00017 0.00000 -0.09847 -0.09923 0.93987 D83 3.08575 0.00025 0.00000 -0.10765 -0.10790 2.97786 D84 2.98161 -0.00030 0.00000 -0.10109 -0.10069 2.88092 D85 -1.19504 0.00019 0.00000 -0.09015 -0.09049 -1.28553 D86 0.85161 0.00062 0.00000 -0.09934 -0.09916 0.75245 Item Value Threshold Converged? Maximum Force 0.019521 0.000450 NO RMS Force 0.002708 0.000300 NO Maximum Displacement 0.283932 0.001800 NO RMS Displacement 0.081763 0.001200 NO Predicted change in Energy=-3.713710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380987 0.136462 1.129221 2 1 0 -2.557307 0.726297 2.041190 3 6 0 -2.531123 -1.247508 1.143607 4 1 0 -2.827802 -1.774463 2.062343 5 6 0 -2.223304 -1.364891 -1.340865 6 1 0 -1.450540 -1.807399 -2.024029 7 1 0 -3.230328 -1.663661 -1.745667 8 6 0 -2.120767 0.156942 -1.357831 9 1 0 -3.092882 0.594168 -1.719297 10 1 0 -1.339155 0.477417 -2.097080 11 8 0 0.513898 -0.630176 2.345953 12 6 0 0.570729 0.337425 1.345605 13 6 0 0.172477 -1.877755 1.727614 14 6 0 0.162617 -0.259854 0.052499 15 1 0 0.400974 0.215832 -0.898843 16 6 0 -0.060657 -1.632207 0.271373 17 1 0 0.143470 -2.438069 -0.442556 18 8 0 0.957697 1.436134 1.710501 19 8 0 0.150812 -2.864345 2.444350 20 6 0 -1.826134 0.727841 -0.014713 21 1 0 -1.454888 1.763785 0.027783 22 6 0 -2.094889 -1.968031 0.021571 23 1 0 -2.077772 -3.070556 0.044571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100310 0.000000 3 C 1.392164 2.168467 0.000000 4 H 2.173015 2.515436 1.099898 0.000000 5 C 2.894866 3.990353 2.506219 3.480660 0.000000 6 H 3.819334 4.916355 3.393384 4.312351 1.122359 7 H 3.496684 4.528260 3.001663 3.830828 1.125711 8 C 2.500712 3.473913 2.897942 3.990967 1.525378 9 H 2.971589 3.800731 3.450154 4.470065 2.176531 10 H 3.407445 4.321008 3.859820 4.958612 2.178917 11 O 3.232419 3.371232 3.331499 3.543556 4.650237 12 C 2.966452 3.227951 3.489169 4.064948 4.233393 13 C 3.306860 3.785649 2.836851 3.020660 3.926621 14 C 2.790397 3.510751 3.069562 3.908468 2.975766 15 H 3.443639 4.201879 3.861367 4.811953 3.095303 16 C 3.041056 3.863684 2.648015 3.299228 2.710684 17 H 3.933392 4.845245 3.329683 3.942506 2.749597 18 O 3.629580 3.601177 4.437924 4.976117 5.222580 19 O 4.140581 4.515436 3.390998 3.194670 4.713028 20 C 1.402204 2.182052 2.395979 3.402797 2.509173 21 H 2.172328 2.519030 3.386921 4.306220 3.500325 22 C 2.395335 3.398838 1.403004 2.177012 1.495493 23 H 3.399025 4.316542 2.176445 2.512729 2.202250 6 7 8 9 10 6 H 0.000000 7 H 1.807150 0.000000 8 C 2.179831 2.167058 0.000000 9 H 2.925350 2.262162 1.125536 0.000000 10 H 2.288696 2.878235 1.122546 1.797751 0.000000 11 O 4.933722 5.641691 4.612920 5.570829 4.939748 12 C 4.476631 5.292291 3.819069 4.783470 3.939459 13 C 4.088270 4.867093 4.349589 5.352958 4.739214 14 C 3.051088 4.088539 2.715988 3.803536 2.723890 15 H 2.964390 4.175638 2.563847 3.608782 2.128908 16 C 2.689114 3.757160 3.177957 4.256042 3.419742 17 H 2.332309 3.698691 3.563507 4.615029 3.665472 18 O 5.501529 6.252470 4.530776 5.373975 4.548884 19 O 4.862908 5.516339 5.361420 6.310215 5.831978 20 C 3.256664 3.269134 1.488858 2.127939 2.153164 21 H 4.118654 4.247905 2.223795 2.665205 2.486601 22 C 2.150690 2.122497 2.533561 3.254454 3.322654 23 H 2.503616 2.551998 3.519279 4.191882 4.209553 11 12 13 14 15 11 O 0.000000 12 C 1.392902 0.000000 13 C 1.433655 2.282884 0.000000 14 C 2.349567 1.481695 2.328886 0.000000 15 H 3.355172 2.254140 3.366540 1.090020 0.000000 16 C 2.374460 2.330680 1.495086 1.407518 2.235566 17 H 3.343871 3.329179 2.241524 2.233845 2.705124 18 O 2.206897 1.220679 3.405691 2.501500 2.933897 19 O 2.265618 3.410997 1.219648 3.536165 4.552693 20 C 3.590641 2.783495 3.717429 2.221528 2.450275 21 H 3.870541 2.806116 4.335731 2.590763 2.588247 22 C 3.741440 3.764799 2.838957 2.831105 3.441765 23 H 4.238935 4.507946 3.052708 3.594364 4.223098 16 17 18 19 20 16 C 0.000000 17 H 1.095799 0.000000 18 O 3.538764 4.506448 0.000000 19 O 2.506933 2.918217 4.436634 0.000000 20 C 2.961178 3.753048 3.350785 4.781120 0.000000 21 H 3.679127 4.520127 2.959639 5.462386 1.101277 22 C 2.076843 2.333795 4.874332 3.422924 2.709478 23 H 2.487779 2.360349 5.683279 3.281470 3.807185 21 22 23 21 H 0.000000 22 C 3.786304 0.000000 23 H 4.874333 1.102898 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 -0.830554 0.461199 1.539532 2 1 0 -0.340823 0.872456 2.434916 3 6 0 -0.880740 -0.914393 1.331327 4 1 0 -0.434316 -1.612331 2.054767 5 6 0 -2.389258 -0.618288 -0.648024 6 1 0 -2.297502 -0.808510 -1.750334 7 1 0 -3.382221 -1.037492 -0.323188 8 6 0 -2.379648 0.882927 -0.377761 9 1 0 -3.342523 1.179700 0.123865 10 1 0 -2.346724 1.444244 -1.349332 11 8 0 2.116402 0.078087 0.267837 12 6 0 1.426330 1.171757 -0.249719 13 6 0 1.483327 -1.110275 -0.224482 14 6 0 0.252685 0.699375 -1.020973 15 1 0 -0.256478 1.341308 -1.739872 16 6 0 0.292376 -0.707527 -1.033624 17 1 0 -0.031949 -1.351870 -1.858494 18 8 0 1.920318 2.259824 -0.000435 19 8 0 2.001406 -2.175574 0.065815 20 6 0 -1.251449 1.301557 0.498944 21 1 0 -0.991439 2.371532 0.517891 22 6 0 -1.326482 -1.374787 0.083220 23 1 0 -1.260550 -2.446992 -0.166603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523218 0.8621117 0.6555104 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 468.9296910517 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.013480 -0.001874 -0.010234 Ang= -1.95 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) = -0.488729897343E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.002447801 0.002639681 -0.006175256 2 1 0.001009338 0.000256053 -0.000182145 3 6 -0.000192729 -0.000520886 -0.002812770 4 1 -0.000422159 0.000160591 0.000248160 5 6 -0.001622162 0.000488833 0.000892001 6 1 -0.000232985 0.000094757 0.000011306 7 1 0.000375002 -0.000310605 -0.000454172 8 6 0.000615523 -0.002028936 0.001545317 9 1 -0.000305503 -0.000160447 0.000737826 10 1 -0.000335339 0.000297959 -0.000216010 11 8 -0.004155391 -0.030396323 0.001917889 12 6 0.001567305 0.004018713 -0.004915923 13 6 0.003320456 0.012040982 0.005352801 14 6 -0.006634310 0.009302626 0.000220834 15 1 0.002698221 -0.000155539 -0.000089632 16 6 -0.003449137 -0.006560782 0.000297420 17 1 0.001274651 0.000603610 -0.000815209 18 8 0.000140929 0.008077682 -0.001533175 19 8 0.000336825 0.005790708 -0.000351275 20 6 0.004286744 -0.006094437 0.005477681 21 1 -0.001731464 0.000590458 -0.000912794 22 6 0.001800233 0.002117196 0.000410106 23 1 -0.000791847 -0.000251893 0.001347021 ------------------------------------------------------------------- Cartesian Forces: Max 0.030396323 RMS 0.004878327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017430183 RMS 0.002323414 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 --- -0.08276 -0.00357 0.00401 0.00784 0.01053 Eigenvalues --- 0.01151 0.01192 0.01281 0.01852 0.01988 Eigenvalues --- 0.02159 0.02594 0.02701 0.02959 0.03053 Eigenvalues --- 0.03550 0.03775 0.03872 0.04070 0.04181 Eigenvalues --- 0.04346 0.04535 0.04690 0.04936 0.05935 Eigenvalues --- 0.06337 0.06641 0.07403 0.08024 0.08063 Eigenvalues --- 0.08429 0.09500 0.09777 0.10341 0.10927 Eigenvalues --- 0.12261 0.13263 0.16051 0.16651 0.24593 Eigenvalues --- 0.27512 0.29476 0.34266 0.34900 0.37089 Eigenvalues --- 0.39260 0.40058 0.40125 0.40215 0.40639 Eigenvalues --- 0.40909 0.41358 0.41418 0.43596 0.45276 Eigenvalues --- 0.45568 0.50039 0.52819 0.57612 0.64367 Eigenvalues --- 0.76876 0.95099 1.01941 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59795 0.57107 -0.15035 0.13979 -0.13829 D11 D35 D48 D14 D8 1 0.11724 0.11660 -0.11483 0.11363 -0.10635 RFO step: Lambda0=1.701890740D-04 Lambda=-5.64429859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06865456 RMS(Int)= 0.00351904 Iteration 2 RMS(Cart)= 0.00387630 RMS(Int)= 0.00077304 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00077293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07928 -0.00018 0.00000 -0.00009 -0.00009 2.07920 R2 2.63081 -0.00015 0.00000 0.01200 0.01261 2.64342 R3 2.64978 -0.00736 0.00000 -0.01952 -0.01941 2.63038 R4 2.07851 0.00024 0.00000 0.00219 0.00219 2.08070 R5 2.65129 -0.00263 0.00000 -0.02752 -0.02705 2.62424 R6 2.12095 -0.00020 0.00000 0.00209 0.00209 2.12304 R7 2.12729 -0.00009 0.00000 0.00105 0.00105 2.12834 R8 2.88255 -0.00101 0.00000 -0.01675 -0.01734 2.86520 R9 2.82607 -0.00110 0.00000 -0.01194 -0.01262 2.81345 R10 2.12695 -0.00004 0.00000 0.00311 0.00311 2.13006 R11 2.12131 -0.00001 0.00000 -0.00159 -0.00159 2.11971 R12 2.81353 -0.00094 0.00000 0.00322 0.00337 2.81690 R13 2.63220 0.01455 0.00000 0.08346 0.08338 2.71559 R14 2.70921 -0.01743 0.00000 -0.09881 -0.09901 2.61021 R15 2.80000 -0.00003 0.00000 0.00613 0.00627 2.80627 R16 2.30675 0.00686 0.00000 0.00348 0.00348 2.31022 R17 2.82530 -0.00013 0.00000 -0.00287 -0.00294 2.82236 R18 2.30480 -0.00490 0.00000 0.00303 0.00303 2.30783 R19 2.05984 0.00060 0.00000 0.00255 0.00255 2.06238 R20 2.65982 0.00429 0.00000 0.00854 0.00885 2.66867 R21 4.19808 -0.00467 0.00000 -0.06533 -0.06586 4.13222 R22 2.07076 0.00032 0.00000 -0.00165 -0.00165 2.06911 R23 3.92466 -0.00128 0.00000 0.16783 0.16830 4.09297 R24 2.08111 -0.00006 0.00000 0.00127 0.00127 2.08238 R25 2.08417 0.00027 0.00000 0.00186 0.00186 2.08603 A1 2.10257 -0.00002 0.00000 0.00526 0.00581 2.10838 A2 2.11005 -0.00139 0.00000 0.00111 0.00160 2.11164 A3 2.06051 0.00144 0.00000 -0.00611 -0.00709 2.05341 A4 2.11063 -0.00022 0.00000 -0.01410 -0.01374 2.09690 A5 2.05866 -0.00024 0.00000 0.00977 0.00922 2.06788 A6 2.10115 0.00045 0.00000 0.00234 0.00254 2.10370 A7 1.86754 -0.00034 0.00000 -0.02628 -0.02690 1.84064 A8 1.91803 0.00016 0.00000 0.00200 0.00294 1.92097 A9 1.91389 0.00048 0.00000 0.01128 0.01242 1.92631 A10 1.89750 0.00038 0.00000 0.00977 0.01134 1.90884 A11 1.87274 0.00015 0.00000 0.00871 0.01011 1.88285 A12 1.98967 -0.00081 0.00000 -0.00690 -0.01102 1.97864 A13 1.91036 -0.00056 0.00000 -0.00896 -0.00747 1.90289 A14 1.91660 0.00025 0.00000 0.01117 0.01170 1.92830 A15 1.96690 0.00073 0.00000 0.00883 0.00482 1.97172 A16 1.85353 0.00020 0.00000 0.00154 0.00108 1.85461 A17 1.88775 -0.00043 0.00000 -0.02543 -0.02453 1.86322 A18 1.92498 -0.00023 0.00000 0.01163 0.01289 1.93787 A19 1.88018 0.00174 0.00000 0.00911 0.00808 1.88826 A20 1.91294 -0.00434 0.00000 -0.02575 -0.02623 1.88670 A21 2.00811 0.00697 0.00000 0.03853 0.03861 2.04672 A22 2.36175 -0.00263 0.00000 -0.01207 -0.01199 2.34976 A23 1.89053 0.00414 0.00000 0.02459 0.02390 1.91442 A24 2.04283 -0.00562 0.00000 -0.02738 -0.02705 2.01578 A25 2.34966 0.00149 0.00000 0.00266 0.00298 2.35265 A26 2.12415 0.00057 0.00000 0.00833 0.00885 2.13300 A27 1.87655 -0.00101 0.00000 -0.00417 -0.00426 1.87229 A28 1.66469 0.00074 0.00000 -0.03787 -0.03764 1.62705 A29 2.20919 0.00015 0.00000 -0.01406 -0.01468 2.19451 A30 1.54612 0.00063 0.00000 0.04457 0.04490 1.59102 A31 1.87150 -0.00054 0.00000 0.01194 0.01116 1.88266 A32 1.86175 -0.00049 0.00000 0.00071 0.00047 1.86222 A33 2.07688 0.00021 0.00000 -0.00038 -0.00062 2.07626 A34 1.81660 0.00030 0.00000 -0.01366 -0.01329 1.80331 A35 2.19713 0.00009 0.00000 -0.00040 -0.00013 2.19699 A36 1.86955 -0.00057 0.00000 -0.02392 -0.02456 1.84499 A37 1.55598 0.00064 0.00000 0.03431 0.03476 1.59074 A38 2.08970 -0.00077 0.00000 -0.02433 -0.02551 2.06419 A39 1.71332 0.00038 0.00000 -0.01450 -0.01422 1.69910 A40 2.09283 0.00002 0.00000 0.00894 0.00882 2.10165 A41 1.60477 0.00091 0.00000 0.07362 0.07354 1.67831 A42 2.05129 0.00040 0.00000 -0.00472 -0.00550 2.04580 A43 1.68633 -0.00023 0.00000 0.00177 0.00224 1.68857 A44 2.08836 -0.00066 0.00000 0.02507 0.02256 2.11093 A45 1.69644 -0.00061 0.00000 -0.05561 -0.05444 1.64201 A46 2.09616 0.00008 0.00000 -0.01328 -0.01302 2.08314 A47 1.69962 0.00087 0.00000 -0.02188 -0.02217 1.67746 A48 2.00810 0.00039 0.00000 0.00936 0.01021 2.01831 A49 1.71523 0.00021 0.00000 0.03223 0.03203 1.74727 D1 0.00049 0.00001 0.00000 0.01046 0.01061 0.01110 D2 -2.97090 -0.00001 0.00000 0.02335 0.02285 -2.94805 D3 2.99149 0.00010 0.00000 0.01248 0.01305 3.00454 D4 0.02011 0.00009 0.00000 0.02537 0.02529 0.04540 D5 -2.67918 0.00026 0.00000 0.00643 0.00597 -2.67321 D6 1.91144 -0.00086 0.00000 -0.06600 -0.06570 1.84574 D7 0.12200 -0.00083 0.00000 -0.06155 -0.06182 0.06018 D8 0.61368 0.00004 0.00000 0.00403 0.00314 0.61682 D9 -1.07889 -0.00109 0.00000 -0.06840 -0.06852 -1.14741 D10 -2.86833 -0.00105 0.00000 -0.06395 -0.06465 -2.93298 D11 -0.60130 -0.00050 0.00000 0.03658 0.03781 -0.56349 D12 1.19226 -0.00001 0.00000 -0.01680 -0.01695 1.17531 D13 3.00637 -0.00013 0.00000 -0.01711 -0.01578 2.99059 D14 2.70955 -0.00044 0.00000 0.05107 0.05175 2.76129 D15 -1.78009 0.00004 0.00000 -0.00231 -0.00301 -1.78309 D16 0.03402 -0.00007 0.00000 -0.00262 -0.00184 0.03218 D17 2.08879 0.00028 0.00000 0.19378 0.19439 2.28317 D18 0.06043 0.00022 0.00000 0.19070 0.19075 0.25118 D19 -2.09304 -0.00018 0.00000 0.16115 0.16150 -1.93154 D20 0.05015 0.00037 0.00000 0.21864 0.21860 0.26876 D21 -1.97820 0.00032 0.00000 0.21556 0.21497 -1.76323 D22 2.15151 -0.00008 0.00000 0.18601 0.18571 2.33723 D23 -2.03797 0.00044 0.00000 0.20513 0.20492 -1.83305 D24 2.21686 0.00038 0.00000 0.20206 0.20128 2.41815 D25 0.06339 -0.00001 0.00000 0.17251 0.17203 0.23542 D26 2.69160 0.00000 0.00000 -0.13846 -0.13897 2.55262 D27 0.89985 0.00035 0.00000 -0.06598 -0.06619 0.83366 D28 -0.89356 -0.00042 0.00000 -0.09349 -0.09341 -0.98697 D29 -1.56912 -0.00007 0.00000 -0.15890 -0.15878 -1.72790 D30 2.92232 0.00028 0.00000 -0.08642 -0.08600 2.83632 D31 1.12891 -0.00048 0.00000 -0.11393 -0.11322 1.01569 D32 0.53293 0.00000 0.00000 -0.14480 -0.14436 0.38857 D33 -1.25882 0.00036 0.00000 -0.07231 -0.07158 -1.33040 D34 -3.05223 -0.00041 0.00000 -0.09982 -0.09879 3.13216 D35 -0.62904 -0.00013 0.00000 -0.11421 -0.11409 -0.74314 D36 1.12588 0.00074 0.00000 -0.09123 -0.09260 1.03327 D37 2.84500 0.00100 0.00000 -0.05057 -0.05140 2.79361 D38 1.48525 -0.00066 0.00000 -0.13732 -0.13697 1.34827 D39 -3.04302 0.00021 0.00000 -0.11434 -0.11548 3.12468 D40 -1.32389 0.00047 0.00000 -0.07368 -0.07428 -1.39817 D41 -2.77785 -0.00080 0.00000 -0.14364 -0.14282 -2.92067 D42 -1.02293 0.00007 0.00000 -0.12065 -0.12133 -1.14426 D43 0.69620 0.00033 0.00000 -0.07999 -0.08012 0.61607 D44 0.07276 -0.00050 0.00000 -0.06258 -0.06245 0.01032 D45 -3.04353 -0.00053 0.00000 -0.08531 -0.08638 -3.12992 D46 -0.05377 0.00049 0.00000 0.06794 0.06821 0.01444 D47 3.07104 0.00056 0.00000 0.06135 0.06132 3.13236 D48 -2.82876 0.00124 0.00000 0.06152 0.06073 -2.76803 D49 -0.06494 0.00049 0.00000 0.03360 0.03283 -0.03211 D50 1.85458 -0.00002 0.00000 0.03148 0.03033 1.88491 D51 0.28024 0.00147 0.00000 0.09180 0.09163 0.37186 D52 3.04406 0.00072 0.00000 0.06388 0.06372 3.10778 D53 -1.31961 0.00021 0.00000 0.06175 0.06122 -1.25839 D54 0.01351 -0.00030 0.00000 -0.04767 -0.04823 -0.03472 D55 2.63055 -0.00059 0.00000 -0.04788 -0.04868 2.58187 D56 -1.95997 0.00040 0.00000 -0.01531 -0.01546 -1.97543 D57 -3.10708 -0.00029 0.00000 -0.03907 -0.03912 3.13698 D58 -0.49004 -0.00058 0.00000 -0.03927 -0.03957 -0.52961 D59 1.20263 0.00042 0.00000 -0.00670 -0.00635 1.19627 D60 0.02963 0.00024 0.00000 0.01119 0.00993 0.03956 D61 -2.54072 0.00053 0.00000 0.01136 0.01059 -2.53014 D62 1.96655 0.00011 0.00000 -0.01450 -0.01536 1.95119 D63 2.76976 -0.00046 0.00000 -0.01207 -0.01254 2.75722 D64 0.19941 -0.00017 0.00000 -0.01189 -0.01188 0.18753 D65 -1.57650 -0.00059 0.00000 -0.03775 -0.03783 -1.61434 D66 -1.74337 0.00001 0.00000 0.05042 0.04929 -1.69407 D67 1.96947 0.00030 0.00000 0.05060 0.04995 2.01942 D68 0.19356 -0.00012 0.00000 0.02474 0.02400 0.21755 D69 -1.10083 0.00109 0.00000 0.01571 0.01524 -1.08558 D70 3.08082 0.00166 0.00000 0.02855 0.02902 3.10984 D71 1.02126 0.00114 0.00000 0.02213 0.02172 1.04297 D72 3.05802 0.00044 0.00000 0.00419 0.00411 3.06213 D73 0.95648 0.00101 0.00000 0.01703 0.01789 0.97437 D74 -1.10308 0.00049 0.00000 0.01061 0.01058 -1.09250 D75 0.82301 0.00016 0.00000 -0.00001 -0.00081 0.82220 D76 -1.27853 0.00073 0.00000 0.01283 0.01297 -1.26556 D77 2.94510 0.00021 0.00000 0.00641 0.00566 2.95076 D78 0.79100 0.00038 0.00000 -0.03994 -0.03991 0.75109 D79 2.90774 -0.00024 0.00000 -0.03168 -0.03180 2.87594 D80 -1.33746 0.00040 0.00000 -0.01996 -0.01969 -1.35715 D81 -1.17687 0.00102 0.00000 -0.02514 -0.02542 -1.20229 D82 0.93987 0.00040 0.00000 -0.01688 -0.01732 0.92256 D83 2.97786 0.00105 0.00000 -0.00516 -0.00520 2.97265 D84 2.88092 0.00081 0.00000 -0.03243 -0.03262 2.84829 D85 -1.28553 0.00019 0.00000 -0.02418 -0.02452 -1.31004 D86 0.75245 0.00084 0.00000 -0.01245 -0.01240 0.74005 Item Value Threshold Converged? Maximum Force 0.017430 0.000450 NO RMS Force 0.002323 0.000300 NO Maximum Displacement 0.330293 0.001800 NO RMS Displacement 0.068998 0.001200 NO Predicted change in Energy=-4.752335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296831 0.133128 1.127089 2 1 0 -2.404258 0.713675 2.055532 3 6 0 -2.519022 -1.247905 1.116079 4 1 0 -2.815425 -1.767627 2.040398 5 6 0 -2.210585 -1.357236 -1.366731 6 1 0 -1.381809 -1.753652 -2.013386 7 1 0 -3.164529 -1.700355 -1.857384 8 6 0 -2.173454 0.158348 -1.344557 9 1 0 -3.207234 0.554409 -1.556611 10 1 0 -1.513939 0.546876 -2.164498 11 8 0 0.498603 -0.665327 2.361293 12 6 0 0.547805 0.352441 1.347996 13 6 0 0.147434 -1.857408 1.758376 14 6 0 0.187697 -0.271567 0.049458 15 1 0 0.470332 0.171401 -0.907086 16 6 0 -0.027664 -1.646321 0.290244 17 1 0 0.216674 -2.463939 -0.395809 18 8 0 0.857795 1.480766 1.702028 19 8 0 0.075975 -2.822336 2.503534 20 6 0 -1.764502 0.710968 -0.021915 21 1 0 -1.388919 1.746760 -0.002835 22 6 0 -2.148049 -1.969357 -0.011016 23 1 0 -2.181959 -3.072358 0.017105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100264 0.000000 3 C 1.398836 2.177966 0.000000 4 H 2.171622 2.515183 1.101059 0.000000 5 C 2.906503 4.004755 2.504283 3.484650 0.000000 6 H 3.776213 4.867155 3.367875 4.299839 1.123466 7 H 3.608550 4.660092 3.076178 3.913962 1.126268 8 C 2.474852 3.452863 2.855117 3.947078 1.516201 9 H 2.865058 3.703743 3.296247 4.299284 2.164198 10 H 3.408614 4.316149 3.872159 4.973122 2.178850 11 O 3.158361 3.228271 3.316024 3.507253 4.660107 12 C 2.861617 3.057086 3.467033 4.035521 4.231011 13 C 3.214839 3.634542 2.809631 2.977605 3.946735 14 C 2.738238 3.422465 3.068753 3.901382 2.989319 15 H 3.434607 4.163464 3.878642 4.821171 3.120147 16 C 3.002644 3.786030 2.654733 3.293838 2.755772 17 H 3.921949 4.793285 3.353890 3.951403 2.838850 18 O 3.478268 3.369627 4.380853 4.915191 5.185219 19 O 4.032317 4.342307 3.337345 3.112411 4.727984 20 C 1.391935 2.173725 2.387784 3.391314 2.506988 21 H 2.169064 2.516953 3.390740 4.308206 3.488572 22 C 2.395384 3.396310 1.388689 2.166653 1.488814 23 H 3.394172 4.305653 2.156382 2.489441 2.203966 6 7 8 9 10 6 H 0.000000 7 H 1.790326 0.000000 8 C 2.174805 2.167948 0.000000 9 H 2.977913 2.275138 1.127179 0.000000 10 H 2.309268 2.805141 1.121703 1.799120 0.000000 11 O 4.884487 5.682169 4.642375 5.529100 5.099268 12 C 4.411114 5.316940 3.833114 4.751616 4.077524 13 C 4.071306 4.905861 4.367835 5.297150 4.891797 14 C 2.985842 4.112773 2.775453 3.845420 2.909814 15 H 2.891393 4.197469 2.679767 3.754073 2.378948 16 C 2.674311 3.801992 3.245584 4.285295 3.611770 17 H 2.382480 3.761887 3.672768 4.709675 3.897216 18 O 5.411246 6.242438 4.496547 5.291628 4.631122 19 O 4.865160 5.547730 5.362109 6.218251 5.972431 20 C 3.191670 3.338188 1.490641 2.112173 2.163416 21 H 4.036737 4.298225 2.222333 2.672487 2.475507 22 C 2.154794 2.124774 2.511196 3.143268 3.372092 23 H 2.549926 2.522210 3.505946 4.084264 4.278376 11 12 13 14 15 11 O 0.000000 12 C 1.437026 0.000000 13 C 1.381262 2.283011 0.000000 14 C 2.365648 1.485013 2.331719 0.000000 15 H 3.373902 2.263664 3.365266 1.091366 0.000000 16 C 2.351287 2.333464 1.493529 1.412199 2.232871 17 H 3.303952 3.329038 2.239014 2.237319 2.696435 18 O 2.273623 1.222518 3.413384 2.500138 2.944833 19 O 2.202620 3.411319 1.221251 3.541383 4.555251 20 C 3.563077 2.711451 3.663536 2.186676 2.463563 21 H 3.869109 2.742220 4.295611 2.561659 2.599277 22 C 3.785910 3.808581 2.900435 2.888228 3.498815 23 H 4.298189 4.577350 3.151856 3.668889 4.290775 16 17 18 19 20 16 C 0.000000 17 H 1.094928 0.000000 18 O 3.543423 4.513607 0.000000 19 O 2.508467 2.924796 4.446385 0.000000 20 C 2.944633 3.760970 3.231256 4.716937 0.000000 21 H 3.667685 4.523532 2.832850 5.413358 1.101949 22 C 2.165905 2.446343 4.885997 3.463643 2.707650 23 H 2.597918 2.508808 5.728002 3.367953 3.806488 21 22 23 21 H 0.000000 22 C 3.792871 0.000000 23 H 4.883975 1.103880 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 -0.736085 0.461340 1.489669 2 1 0 -0.167988 0.869546 2.338914 3 6 0 -0.856587 -0.920183 1.306326 4 1 0 -0.389566 -1.615594 2.020908 5 6 0 -2.405969 -0.606744 -0.635994 6 1 0 -2.273386 -0.739441 -1.743690 7 1 0 -3.413546 -1.050654 -0.398904 8 6 0 -2.411433 0.868455 -0.285819 9 1 0 -3.299537 1.086429 0.373188 10 1 0 -2.545457 1.490649 -1.209468 11 8 0 2.127739 0.040490 0.226087 12 6 0 1.408497 1.185145 -0.261252 13 6 0 1.489195 -1.096225 -0.230013 14 6 0 0.250333 0.699271 -1.053619 15 1 0 -0.246905 1.322222 -1.799116 16 6 0 0.313826 -0.711434 -1.067313 17 1 0 0.021802 -1.358870 -1.900629 18 8 0 1.842834 2.288264 0.037129 19 8 0 2.000138 -2.154877 0.101118 20 6 0 -1.199629 1.290848 0.472553 21 1 0 -0.955079 2.365317 0.473918 22 6 0 -1.377086 -1.386014 0.106101 23 1 0 -1.346403 -2.467369 -0.113632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600940 0.8702704 0.6576979 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 469.5623128197 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001493 -0.005787 -0.001726 Ang= -0.71 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) = -0.481183688736E-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 -0.000940221 0.001298616 -0.000492308 2 1 0.000780699 -0.000692303 0.000382407 3 6 -0.000967781 0.001927412 0.004519204 4 1 -0.000331878 0.000013567 0.000126592 5 6 0.000531282 -0.003685146 -0.002894291 6 1 0.001108068 -0.000208777 0.001365470 7 1 -0.000740514 0.000634432 0.000668872 8 6 0.001266704 0.003889794 -0.000630889 9 1 -0.000055898 0.000350787 -0.000450156 10 1 0.001108640 -0.000683120 0.000953233 11 8 0.006555653 0.035371638 -0.002215772 12 6 0.000575051 -0.004409502 0.007120771 13 6 -0.001804185 -0.012298739 -0.007132938 14 6 -0.001085533 -0.006583859 0.004126853 15 1 -0.000417702 0.001093359 0.000743360 16 6 0.003172225 0.003214933 -0.003615112 17 1 -0.004812366 0.001057901 -0.001102507 18 8 -0.001918201 -0.010855681 0.001343836 19 8 -0.001712213 -0.006724250 0.000276035 20 6 -0.001624925 0.001947032 -0.001250471 21 1 -0.000580785 0.000168055 -0.000469211 22 6 -0.000266984 -0.005278210 -0.001339999 23 1 0.002160862 0.000452061 -0.000032980 ------------------------------------------------------------------- Cartesian Forces: Max 0.035371638 RMS 0.005367883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020116699 RMS 0.002714166 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 12 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 --- -0.07995 -0.00116 0.00353 0.00757 0.01058 Eigenvalues --- 0.01148 0.01224 0.01282 0.01866 0.01976 Eigenvalues --- 0.02272 0.02603 0.02706 0.02961 0.03178 Eigenvalues --- 0.03546 0.03803 0.03892 0.04070 0.04187 Eigenvalues --- 0.04394 0.04528 0.04708 0.04953 0.06043 Eigenvalues --- 0.06526 0.06629 0.07439 0.07945 0.07990 Eigenvalues --- 0.08386 0.09490 0.09750 0.10389 0.10931 Eigenvalues --- 0.12190 0.13095 0.16048 0.16356 0.25428 Eigenvalues --- 0.28486 0.29538 0.33996 0.35026 0.37089 Eigenvalues --- 0.39256 0.40032 0.40112 0.40215 0.40628 Eigenvalues --- 0.40918 0.41345 0.41413 0.43549 0.45296 Eigenvalues --- 0.45357 0.50180 0.52298 0.57540 0.64265 Eigenvalues --- 0.76865 0.95625 1.01976 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.59419 0.56518 -0.15475 -0.13575 0.13107 D11 D14 D58 D35 D61 1 0.12332 0.11807 0.11344 0.11128 -0.11026 RFO step: Lambda0=2.875597815D-05 Lambda=-4.89756074D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08176895 RMS(Int)= 0.00294184 Iteration 2 RMS(Cart)= 0.00403007 RMS(Int)= 0.00078412 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00078410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07920 -0.00012 0.00000 0.00021 0.00021 2.07941 R2 2.64342 0.00164 0.00000 -0.00348 -0.00279 2.64063 R3 2.63038 0.00138 0.00000 0.00707 0.00731 2.63768 R4 2.08070 0.00019 0.00000 -0.00104 -0.00104 2.07966 R5 2.62424 0.00504 0.00000 0.01101 0.01141 2.63565 R6 2.12304 0.00011 0.00000 -0.00138 -0.00138 2.12166 R7 2.12834 0.00014 0.00000 -0.00069 -0.00069 2.12765 R8 2.86520 0.00320 0.00000 0.00939 0.00908 2.87429 R9 2.81345 0.00066 0.00000 0.00460 0.00424 2.81769 R10 2.13006 0.00026 0.00000 -0.00135 -0.00135 2.12871 R11 2.11971 -0.00028 0.00000 0.00024 0.00024 2.11995 R12 2.81690 -0.00050 0.00000 -0.00037 -0.00027 2.81663 R13 2.71559 -0.01804 0.00000 -0.04395 -0.04376 2.67182 R14 2.61021 0.02012 0.00000 0.04884 0.04874 2.65895 R15 2.80627 0.00054 0.00000 0.00431 0.00452 2.81079 R16 2.31022 -0.01012 0.00000 -0.00311 -0.00311 2.30712 R17 2.82236 -0.00018 0.00000 -0.00436 -0.00461 2.81775 R18 2.30783 0.00558 0.00000 -0.00097 -0.00097 2.30686 R19 2.06238 -0.00032 0.00000 0.00128 0.00128 2.06367 R20 2.66867 -0.00341 0.00000 -0.00517 -0.00556 2.66311 R21 4.13222 0.00119 0.00000 -0.02047 -0.02048 4.11174 R22 2.06911 -0.00117 0.00000 -0.00136 -0.00136 2.06776 R23 4.09297 -0.00198 0.00000 -0.03653 -0.03676 4.05620 R24 2.08238 -0.00005 0.00000 0.00014 0.00014 2.08252 R25 2.08603 -0.00052 0.00000 -0.00218 -0.00218 2.08385 A1 2.10838 -0.00085 0.00000 -0.00639 -0.00590 2.10247 A2 2.11164 0.00022 0.00000 -0.00299 -0.00251 2.10913 A3 2.05341 0.00054 0.00000 0.00774 0.00669 2.06010 A4 2.09690 0.00040 0.00000 0.00479 0.00517 2.10207 A5 2.06788 -0.00106 0.00000 -0.00370 -0.00460 2.06328 A6 2.10370 0.00062 0.00000 0.00080 0.00122 2.10492 A7 1.84064 0.00076 0.00000 0.01719 0.01667 1.85731 A8 1.92097 0.00037 0.00000 -0.00443 -0.00372 1.91725 A9 1.92631 -0.00128 0.00000 -0.00836 -0.00732 1.91899 A10 1.90884 -0.00039 0.00000 -0.00784 -0.00647 1.90237 A11 1.88285 0.00033 0.00000 -0.00659 -0.00550 1.87735 A12 1.97864 0.00025 0.00000 0.01047 0.00706 1.98570 A13 1.90289 0.00000 0.00000 -0.00245 -0.00121 1.90167 A14 1.92830 0.00006 0.00000 -0.00702 -0.00646 1.92184 A15 1.97172 -0.00011 0.00000 0.00788 0.00472 1.97644 A16 1.85461 0.00026 0.00000 0.00328 0.00282 1.85743 A17 1.86322 0.00022 0.00000 0.00906 0.00987 1.87309 A18 1.93787 -0.00040 0.00000 -0.01027 -0.00917 1.92870 A19 1.88826 -0.00247 0.00000 -0.00464 -0.00482 1.88344 A20 1.88670 0.00527 0.00000 0.01383 0.01391 1.90061 A21 2.04672 -0.00792 0.00000 -0.01868 -0.01877 2.02795 A22 2.34976 0.00265 0.00000 0.00483 0.00472 2.35448 A23 1.91442 -0.00311 0.00000 -0.00920 -0.00978 1.90464 A24 2.01578 0.00629 0.00000 0.01247 0.01272 2.02850 A25 2.35265 -0.00318 0.00000 -0.00290 -0.00266 2.34998 A26 2.13300 -0.00137 0.00000 -0.02124 -0.02099 2.11201 A27 1.87229 0.00146 0.00000 -0.00133 -0.00182 1.87047 A28 1.62705 0.00056 0.00000 0.07473 0.07632 1.70337 A29 2.19451 0.00001 0.00000 0.00806 0.00788 2.20240 A30 1.59102 -0.00135 0.00000 -0.03478 -0.03354 1.55748 A31 1.88266 0.00058 0.00000 0.00026 -0.00283 1.87983 A32 1.86222 -0.00115 0.00000 0.00214 0.00275 1.86497 A33 2.07626 0.00070 0.00000 0.01274 0.01165 2.08792 A34 1.80331 0.00045 0.00000 -0.02226 -0.02145 1.78186 A35 2.19699 0.00084 0.00000 0.00306 0.00318 2.20017 A36 1.84499 0.00139 0.00000 0.02775 0.02526 1.87025 A37 1.59074 -0.00223 0.00000 -0.03565 -0.03424 1.55650 A38 2.06419 0.00105 0.00000 0.01868 0.01797 2.08216 A39 1.69910 0.00061 0.00000 -0.00027 -0.00039 1.69871 A40 2.10165 -0.00015 0.00000 -0.00731 -0.00698 2.09467 A41 1.67831 -0.00225 0.00000 -0.02069 -0.02148 1.65684 A42 2.04580 -0.00062 0.00000 -0.00736 -0.00691 2.03889 A43 1.68857 0.00087 0.00000 0.01047 0.01124 1.69981 A44 2.11093 0.00007 0.00000 -0.01325 -0.01398 2.09695 A45 1.64201 0.00136 0.00000 0.03356 0.03312 1.67513 A46 2.08314 0.00055 0.00000 0.00905 0.00950 2.09264 A47 1.67746 -0.00260 0.00000 -0.00631 -0.00699 1.67046 A48 2.01831 -0.00011 0.00000 0.00234 0.00275 2.02106 A49 1.74727 -0.00008 0.00000 -0.02443 -0.02359 1.72368 D1 0.01110 0.00040 0.00000 -0.00418 -0.00426 0.00684 D2 -2.94805 0.00058 0.00000 -0.01582 -0.01574 -2.96378 D3 3.00454 -0.00028 0.00000 -0.01677 -0.01695 2.98759 D4 0.04540 -0.00010 0.00000 -0.02841 -0.02843 0.01697 D5 -2.67321 -0.00113 0.00000 -0.02277 -0.02339 -2.69660 D6 1.84574 0.00088 0.00000 -0.00305 -0.00233 1.84341 D7 0.06018 -0.00050 0.00000 -0.01342 -0.01359 0.04659 D8 0.61682 -0.00035 0.00000 -0.00986 -0.01034 0.60647 D9 -1.14741 0.00166 0.00000 0.00986 0.01071 -1.13670 D10 -2.93298 0.00028 0.00000 -0.00051 -0.00055 -2.93352 D11 -0.56349 0.00089 0.00000 -0.02073 -0.02028 -0.58376 D12 1.17531 -0.00132 0.00000 -0.00966 -0.01084 1.16447 D13 2.99059 -0.00049 0.00000 -0.01618 -0.01621 2.97438 D14 2.76129 0.00109 0.00000 -0.03285 -0.03220 2.72909 D15 -1.78309 -0.00112 0.00000 -0.02178 -0.02277 -1.80586 D16 0.03218 -0.00029 0.00000 -0.02830 -0.02814 0.00404 D17 2.28317 0.00057 0.00000 -0.15454 -0.15402 2.12916 D18 0.25118 0.00022 0.00000 -0.15305 -0.15305 0.09814 D19 -1.93154 0.00078 0.00000 -0.13993 -0.13947 -2.07101 D20 0.26876 -0.00033 0.00000 -0.16826 -0.16829 0.10047 D21 -1.76323 -0.00068 0.00000 -0.16678 -0.16732 -1.93055 D22 2.33723 -0.00012 0.00000 -0.15366 -0.15374 2.18348 D23 -1.83305 -0.00065 0.00000 -0.16124 -0.16133 -1.99438 D24 2.41815 -0.00100 0.00000 -0.15976 -0.16036 2.25778 D25 0.23542 -0.00043 0.00000 -0.14664 -0.14679 0.08863 D26 2.55262 -0.00068 0.00000 0.10937 0.10864 2.66127 D27 0.83366 -0.00068 0.00000 0.07622 0.07673 0.91039 D28 -0.98697 0.00080 0.00000 0.10666 0.10647 -0.88050 D29 -1.72790 -0.00027 0.00000 0.12174 0.12154 -1.60636 D30 2.83632 -0.00027 0.00000 0.08860 0.08963 2.92595 D31 1.01569 0.00121 0.00000 0.11904 0.11937 1.13506 D32 0.38857 -0.00036 0.00000 0.11391 0.11400 0.50257 D33 -1.33040 -0.00037 0.00000 0.08077 0.08209 -1.24831 D34 3.13216 0.00111 0.00000 0.11121 0.11182 -3.03920 D35 -0.74314 0.00058 0.00000 0.10661 0.10641 -0.63672 D36 1.03327 0.00024 0.00000 0.09863 0.09728 1.13056 D37 2.79361 -0.00012 0.00000 0.09781 0.09718 2.89079 D38 1.34827 0.00066 0.00000 0.11422 0.11436 1.46263 D39 3.12468 0.00032 0.00000 0.10623 0.10523 -3.05328 D40 -1.39817 -0.00004 0.00000 0.10541 0.10513 -1.29305 D41 -2.92067 0.00089 0.00000 0.11796 0.11853 -2.80214 D42 -1.14426 0.00055 0.00000 0.10998 0.10940 -1.03486 D43 0.61607 0.00019 0.00000 0.10916 0.10930 0.72537 D44 0.01032 0.00022 0.00000 0.02183 0.02130 0.03162 D45 -3.12992 0.00033 0.00000 0.03629 0.03525 -3.09467 D46 0.01444 -0.00031 0.00000 -0.03242 -0.03182 -0.01738 D47 3.13236 -0.00013 0.00000 -0.01927 -0.01834 3.11401 D48 -2.76803 -0.00047 0.00000 0.02803 0.02740 -2.74064 D49 -0.03211 -0.00015 0.00000 -0.00242 -0.00224 -0.03435 D50 1.88491 0.00091 0.00000 0.02385 0.02232 1.90723 D51 0.37186 -0.00061 0.00000 0.00995 0.00970 0.38156 D52 3.10778 -0.00029 0.00000 -0.02050 -0.01993 3.08785 D53 -1.25839 0.00077 0.00000 0.00577 0.00463 -1.25376 D54 -0.03472 0.00032 0.00000 0.03105 0.03057 -0.00416 D55 2.58187 0.00117 0.00000 0.06023 0.06039 2.64226 D56 -1.97543 -0.00098 0.00000 0.00872 0.01053 -1.96490 D57 3.13698 -0.00010 0.00000 0.01404 0.01331 -3.13289 D58 -0.52961 0.00075 0.00000 0.04322 0.04313 -0.48648 D59 1.19627 -0.00140 0.00000 -0.00829 -0.00673 1.18954 D60 0.03956 -0.00011 0.00000 -0.01650 -0.01672 0.02284 D61 -2.53014 -0.00092 0.00000 -0.05203 -0.05232 -2.58246 D62 1.95119 0.00051 0.00000 -0.02896 -0.02905 1.92214 D63 2.75722 -0.00017 0.00000 -0.05716 -0.05711 2.70011 D64 0.18753 -0.00098 0.00000 -0.09269 -0.09271 0.09482 D65 -1.61434 0.00045 0.00000 -0.06961 -0.06943 -1.68377 D66 -1.69407 -0.00150 0.00000 -0.09929 -0.10024 -1.79431 D67 2.01942 -0.00231 0.00000 -0.13482 -0.13584 1.88358 D68 0.21755 -0.00088 0.00000 -0.11175 -0.11257 0.10499 D69 -1.08558 -0.00115 0.00000 0.06574 0.06486 -1.02072 D70 3.10984 -0.00188 0.00000 0.05094 0.05091 -3.12243 D71 1.04297 -0.00097 0.00000 0.06051 0.06013 1.10311 D72 3.06213 0.00031 0.00000 0.08536 0.08503 -3.13603 D73 0.97437 -0.00043 0.00000 0.07056 0.07107 1.04544 D74 -1.09250 0.00049 0.00000 0.08013 0.08030 -1.01221 D75 0.82220 0.00071 0.00000 0.09137 0.09100 0.91321 D76 -1.26556 -0.00002 0.00000 0.07657 0.07705 -1.18851 D77 2.95076 0.00089 0.00000 0.08614 0.08627 3.03703 D78 0.75109 0.00081 0.00000 0.10706 0.10690 0.85799 D79 2.87594 0.00072 0.00000 0.09834 0.09729 2.97323 D80 -1.35715 -0.00008 0.00000 0.09393 0.09367 -1.26348 D81 -1.20229 0.00139 0.00000 0.10334 0.10349 -1.09881 D82 0.92256 0.00130 0.00000 0.09462 0.09388 1.01644 D83 2.97265 0.00049 0.00000 0.09022 0.09026 3.06291 D84 2.84829 0.00098 0.00000 0.10655 0.10708 2.95537 D85 -1.31004 0.00089 0.00000 0.09783 0.09747 -1.21257 D86 0.74005 0.00009 0.00000 0.09343 0.09386 0.83391 Item Value Threshold Converged? Maximum Force 0.020117 0.000450 NO RMS Force 0.002714 0.000300 NO Maximum Displacement 0.287858 0.001800 NO RMS Displacement 0.081657 0.001200 NO Predicted change in Energy=-3.101406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342083 0.167945 1.103295 2 1 0 -2.479048 0.776468 2.009811 3 6 0 -2.526813 -1.216529 1.144816 4 1 0 -2.817574 -1.712327 2.083303 5 6 0 -2.249362 -1.394019 -1.334868 6 1 0 -1.481564 -1.858680 -2.009487 7 1 0 -3.254890 -1.691359 -1.744937 8 6 0 -2.125454 0.121318 -1.378023 9 1 0 -3.108961 0.559640 -1.708939 10 1 0 -1.367960 0.424669 -2.147880 11 8 0 0.527251 -0.717626 2.367448 12 6 0 0.544644 0.332735 1.421160 13 6 0 0.196174 -1.905369 1.689616 14 6 0 0.165204 -0.211778 0.090029 15 1 0 0.459460 0.296741 -0.830505 16 6 0 -0.031465 -1.598231 0.248369 17 1 0 0.163363 -2.366686 -0.505827 18 8 0 0.867365 1.432259 1.842381 19 8 0 0.167643 -2.921866 2.364978 20 6 0 -1.794585 0.722311 -0.054801 21 1 0 -1.452580 1.769922 -0.056061 22 6 0 -2.135278 -1.967587 0.036720 23 1 0 -2.119350 -3.068566 0.096704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100378 0.000000 3 C 1.397360 2.173139 0.000000 4 H 2.173000 2.512788 1.100507 0.000000 5 C 2.897062 3.993826 2.501463 3.479667 0.000000 6 H 3.812757 4.908538 3.384455 4.307816 1.122735 7 H 3.521741 4.559631 3.017654 3.853195 1.125902 8 C 2.491193 3.468670 2.883685 3.977695 1.521006 9 H 2.941120 3.777950 3.411391 4.430332 2.166938 10 H 3.403670 4.317949 3.857242 4.956919 2.178413 11 O 3.258127 3.376100 3.327317 3.501146 4.676989 12 C 2.908846 3.112254 3.451149 3.990642 4.287638 13 C 3.329436 3.801524 2.861112 3.045477 3.922961 14 C 2.730821 3.413834 3.060891 3.888670 3.042721 15 H 3.406584 4.114896 3.887121 4.823442 3.232765 16 C 3.031374 3.838299 2.678820 3.338024 2.732656 17 H 3.910357 4.815620 3.359245 4.002220 2.730317 18 O 3.527789 3.414172 4.361550 4.850283 5.272262 19 O 4.175823 4.561666 3.414244 3.233241 4.676013 20 C 1.395802 2.175786 2.394648 3.397861 2.514806 21 H 2.168330 2.511657 3.393372 4.308846 3.504388 22 C 2.396006 3.397220 1.394727 2.172369 1.491057 23 H 3.396740 4.309716 2.166704 2.504691 2.206901 6 7 8 9 10 6 H 0.000000 7 H 1.800741 0.000000 8 C 2.175714 2.167037 0.000000 9 H 2.930362 2.256011 1.126462 0.000000 10 H 2.290358 2.863642 1.121829 1.800547 0.000000 11 O 4.949233 5.671372 4.665749 5.609846 5.028404 12 C 4.547214 5.343930 3.874215 4.816413 4.050254 13 C 4.062062 4.873581 4.348312 5.343253 4.754153 14 C 3.135618 4.153709 2.741029 3.814646 2.786377 15 H 3.131041 4.311047 2.648080 3.684344 2.256393 16 C 2.696022 3.791096 3.160188 4.237740 3.408864 17 H 2.285793 3.698096 3.491357 4.551809 3.582311 18 O 5.584321 6.294349 4.587650 5.402268 4.683386 19 O 4.794392 5.488104 5.341284 6.281227 5.824368 20 C 3.252737 3.288595 1.490498 2.119014 2.156753 21 H 4.121100 4.252187 2.217710 2.634461 2.488488 22 C 2.150853 2.122295 2.522919 3.222152 3.329286 23 H 2.511302 2.564721 3.514288 4.171757 4.219650 11 12 13 14 15 11 O 0.000000 12 C 1.413867 0.000000 13 C 1.407054 2.280923 0.000000 14 C 2.360847 1.487407 2.329783 0.000000 15 H 3.355658 2.253563 3.357026 1.092045 0.000000 16 C 2.361805 2.331516 1.491089 1.409256 2.235150 17 H 3.332795 3.338492 2.243626 2.235772 2.699433 18 O 2.239058 1.220873 3.407873 2.503323 2.932594 19 O 2.233383 3.409597 1.220735 3.538358 4.544855 20 C 3.651250 2.793246 3.729720 2.175838 2.421476 21 H 3.997627 2.869946 4.390164 2.562363 2.534940 22 C 3.752833 3.793433 2.858601 2.894464 3.551328 23 H 4.205674 4.518838 3.041717 3.657933 4.339963 16 17 18 19 20 16 C 0.000000 17 H 1.094209 0.000000 18 O 3.540147 4.521249 0.000000 19 O 2.504334 2.923998 4.440848 0.000000 20 C 2.930089 3.684955 3.345041 4.794340 0.000000 21 H 3.668338 4.463753 3.016661 5.522629 1.102025 22 C 2.146450 2.395285 4.882134 3.410994 2.712932 23 H 2.558154 2.463018 5.676732 3.224426 3.807779 21 22 23 21 H 0.000000 22 C 3.800482 0.000000 23 H 4.886604 1.102727 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 -0.814077 0.577455 1.480646 2 1 0 -0.295367 1.054002 2.326029 3 6 0 -0.868676 -0.814983 1.376951 4 1 0 -0.398903 -1.449989 2.143239 5 6 0 -2.407686 -0.673886 -0.589989 6 1 0 -2.320046 -0.936317 -1.678099 7 1 0 -3.400264 -1.077523 -0.244273 8 6 0 -2.401955 0.837714 -0.421183 9 1 0 -3.348518 1.150996 0.103021 10 1 0 -2.414918 1.338055 -1.425170 11 8 0 2.143867 0.016695 0.235052 12 6 0 1.455288 1.154337 -0.245208 13 6 0 1.473066 -1.126502 -0.237100 14 6 0 0.269010 0.706719 -1.022871 15 1 0 -0.186101 1.352788 -1.776550 16 6 0 0.288074 -0.702341 -1.036618 17 1 0 -0.076998 -1.343581 -1.844595 18 8 0 1.942877 2.237787 0.035725 19 8 0 1.962207 -2.202911 0.066677 20 6 0 -1.257693 1.334073 0.394829 21 1 0 -1.051464 2.415924 0.355775 22 6 0 -1.343199 -1.369649 0.188492 23 1 0 -1.251942 -2.454538 0.013290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579860 0.8587436 0.6512637 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 468.6516889451 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.015651 0.004010 0.004885 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) = -0.511083186471E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 0.000457788 -0.000519565 -0.001801989 2 1 0.000345035 -0.000117471 0.000009572 3 6 -0.000038831 0.001642475 -0.000021486 4 1 -0.000106633 0.000084939 0.000088864 5 6 0.000225289 -0.001402209 -0.000564144 6 1 0.000131957 -0.000250627 0.000200506 7 1 -0.000099400 -0.000113251 0.000029947 8 6 0.000183528 0.001014882 0.000796909 9 1 0.000084386 0.000375128 -0.000083200 10 1 0.000408590 -0.000046457 0.000324177 11 8 0.000648380 0.002771627 -0.002011192 12 6 0.000394069 -0.001872095 0.001454653 13 6 -0.000055556 -0.000062243 0.000411170 14 6 -0.002031836 0.001281080 0.001246832 15 1 0.000413257 0.000042301 0.000074848 16 6 -0.000072299 -0.001206524 -0.001224235 17 1 -0.001144611 0.000575590 -0.000470229 18 8 -0.000915983 -0.001129300 -0.000068568 19 8 -0.000079223 -0.000057293 -0.000118180 20 6 0.000599793 -0.001262228 0.001446112 21 1 -0.000463404 0.000071352 -0.000372315 22 6 0.000591424 0.000051341 0.000269385 23 1 0.000524278 0.000128547 0.000382564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771627 RMS 0.000842911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003099400 RMS 0.000443744 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 10 11 13 15 16 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07943 0.00054 0.00359 0.00771 0.01050 Eigenvalues --- 0.01148 0.01167 0.01286 0.01867 0.01998 Eigenvalues --- 0.02264 0.02611 0.02708 0.02958 0.03172 Eigenvalues --- 0.03548 0.03823 0.03912 0.04072 0.04178 Eigenvalues --- 0.04412 0.04538 0.04721 0.04978 0.06117 Eigenvalues --- 0.06597 0.06663 0.07476 0.07980 0.08050 Eigenvalues --- 0.08435 0.09539 0.09755 0.10407 0.10956 Eigenvalues --- 0.12315 0.13270 0.16043 0.16701 0.25831 Eigenvalues --- 0.28765 0.29794 0.34396 0.35095 0.37256 Eigenvalues --- 0.39302 0.40057 0.40125 0.40221 0.40640 Eigenvalues --- 0.40923 0.41359 0.41422 0.43599 0.45342 Eigenvalues --- 0.45612 0.50195 0.52761 0.57692 0.64426 Eigenvalues --- 0.77158 0.95735 1.02030 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59136 0.56892 -0.15407 0.13892 -0.13606 D11 D14 D35 D48 D32 1 0.12175 0.11771 0.11421 -0.11314 -0.11172 RFO step: Lambda0=2.021937158D-05 Lambda=-6.66076287D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04571148 RMS(Int)= 0.00083678 Iteration 2 RMS(Cart)= 0.00121294 RMS(Int)= 0.00024300 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00024300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07941 -0.00010 0.00000 0.00025 0.00025 2.07966 R2 2.64063 -0.00097 0.00000 -0.00001 0.00016 2.64079 R3 2.63768 -0.00177 0.00000 -0.00662 -0.00654 2.63114 R4 2.07966 0.00007 0.00000 0.00034 0.00034 2.08000 R5 2.63565 0.00033 0.00000 -0.00672 -0.00664 2.62901 R6 2.12166 0.00007 0.00000 -0.00033 -0.00033 2.12133 R7 2.12765 0.00011 0.00000 0.00045 0.00045 2.12809 R8 2.87429 0.00111 0.00000 0.00380 0.00386 2.87815 R9 2.81769 -0.00028 0.00000 -0.00149 -0.00141 2.81628 R10 2.12871 0.00010 0.00000 -0.00014 -0.00014 2.12857 R11 2.11995 0.00004 0.00000 0.00061 0.00061 2.12056 R12 2.81663 -0.00084 0.00000 -0.00035 -0.00037 2.81626 R13 2.67182 -0.00310 0.00000 -0.01353 -0.01349 2.65833 R14 2.65895 0.00019 0.00000 0.00052 0.00054 2.65949 R15 2.81079 -0.00061 0.00000 0.00524 0.00524 2.81603 R16 2.30712 -0.00128 0.00000 -0.00031 -0.00031 2.30680 R17 2.81775 0.00010 0.00000 -0.00346 -0.00348 2.81427 R18 2.30686 -0.00002 0.00000 -0.00024 -0.00024 2.30662 R19 2.06367 0.00007 0.00000 0.00131 0.00131 2.06498 R20 2.66311 0.00007 0.00000 -0.00102 -0.00130 2.66181 R21 4.11174 -0.00148 0.00000 -0.03402 -0.03400 4.07773 R22 2.06776 -0.00028 0.00000 -0.00218 -0.00218 2.06557 R23 4.05620 -0.00156 0.00000 0.03265 0.03250 4.08870 R24 2.08252 -0.00008 0.00000 0.00061 0.00061 2.08314 R25 2.08385 -0.00010 0.00000 -0.00066 -0.00066 2.08320 A1 2.10247 -0.00026 0.00000 -0.00083 -0.00078 2.10169 A2 2.10913 -0.00029 0.00000 -0.00056 -0.00049 2.10865 A3 2.06010 0.00053 0.00000 0.00069 0.00054 2.06064 A4 2.10207 -0.00012 0.00000 -0.00337 -0.00332 2.09874 A5 2.06328 -0.00007 0.00000 0.00120 0.00104 2.06432 A6 2.10492 0.00016 0.00000 0.00241 0.00249 2.10741 A7 1.85731 -0.00006 0.00000 -0.00125 -0.00130 1.85600 A8 1.91725 0.00050 0.00000 0.00257 0.00252 1.91977 A9 1.91899 -0.00013 0.00000 0.00199 0.00213 1.92112 A10 1.90237 0.00013 0.00000 0.00332 0.00353 1.90590 A11 1.87735 0.00022 0.00000 -0.00068 -0.00063 1.87672 A12 1.98570 -0.00063 0.00000 -0.00573 -0.00602 1.97969 A13 1.90167 0.00006 0.00000 0.00309 0.00328 1.90495 A14 1.92184 0.00012 0.00000 -0.00339 -0.00332 1.91852 A15 1.97644 0.00015 0.00000 0.00576 0.00533 1.98177 A16 1.85743 0.00008 0.00000 0.00163 0.00156 1.85899 A17 1.87309 -0.00013 0.00000 -0.00141 -0.00127 1.87182 A18 1.92870 -0.00029 0.00000 -0.00569 -0.00559 1.92311 A19 1.88344 0.00024 0.00000 0.00074 0.00069 1.88413 A20 1.90061 0.00067 0.00000 0.00405 0.00396 1.90458 A21 2.02795 -0.00065 0.00000 -0.00083 -0.00081 2.02714 A22 2.35448 -0.00002 0.00000 -0.00306 -0.00304 2.35144 A23 1.90464 -0.00020 0.00000 -0.00098 -0.00107 1.90357 A24 2.02850 0.00027 0.00000 -0.00044 -0.00039 2.02811 A25 2.34998 -0.00007 0.00000 0.00145 0.00149 2.35148 A26 2.11201 -0.00004 0.00000 -0.00558 -0.00585 2.10616 A27 1.87047 -0.00008 0.00000 -0.00548 -0.00552 1.86495 A28 1.70337 0.00014 0.00000 0.03869 0.03924 1.74261 A29 2.20240 0.00012 0.00000 -0.00152 -0.00158 2.20082 A30 1.55748 -0.00014 0.00000 -0.00650 -0.00603 1.55145 A31 1.87983 0.00003 0.00000 -0.00195 -0.00303 1.87680 A32 1.86497 -0.00063 0.00000 0.00235 0.00244 1.86741 A33 2.08792 0.00037 0.00000 0.01151 0.01107 2.09899 A34 1.78186 0.00022 0.00000 -0.02169 -0.02117 1.76069 A35 2.20017 0.00037 0.00000 0.00207 0.00202 2.20219 A36 1.87025 0.00005 0.00000 0.00783 0.00672 1.87697 A37 1.55650 -0.00036 0.00000 -0.01569 -0.01517 1.54133 A38 2.08216 0.00018 0.00000 0.00705 0.00697 2.08912 A39 1.69871 0.00033 0.00000 0.00061 0.00049 1.69920 A40 2.09467 0.00004 0.00000 -0.00050 -0.00049 2.09418 A41 1.65684 -0.00052 0.00000 -0.00016 -0.00045 1.65639 A42 2.03889 -0.00021 0.00000 -0.00966 -0.00957 2.02932 A43 1.69981 0.00014 0.00000 0.00751 0.00781 1.70762 A44 2.09695 0.00002 0.00000 0.00323 0.00318 2.10013 A45 1.67513 0.00026 0.00000 0.00934 0.00909 1.68422 A46 2.09264 0.00014 0.00000 0.00021 0.00022 2.09286 A47 1.67046 -0.00049 0.00000 -0.02149 -0.02168 1.64879 A48 2.02106 -0.00003 0.00000 0.00547 0.00527 2.02633 A49 1.72368 -0.00011 0.00000 -0.01066 -0.01027 1.71341 D1 0.00684 0.00006 0.00000 -0.00740 -0.00741 -0.00057 D2 -2.96378 0.00016 0.00000 -0.00919 -0.00904 -2.97282 D3 2.98759 -0.00008 0.00000 -0.01231 -0.01248 2.97511 D4 0.01697 0.00002 0.00000 -0.01411 -0.01411 0.00286 D5 -2.69660 -0.00024 0.00000 -0.01491 -0.01505 -2.71165 D6 1.84341 0.00013 0.00000 -0.01669 -0.01641 1.82700 D7 0.04659 -0.00026 0.00000 -0.02583 -0.02585 0.02074 D8 0.60647 -0.00010 0.00000 -0.00995 -0.00993 0.59655 D9 -1.13670 0.00026 0.00000 -0.01173 -0.01129 -1.14799 D10 -2.93352 -0.00012 0.00000 -0.02087 -0.02073 -2.95425 D11 -0.58376 0.00007 0.00000 0.00413 0.00406 -0.57970 D12 1.16447 -0.00034 0.00000 -0.01477 -0.01522 1.14925 D13 2.97438 -0.00028 0.00000 -0.02152 -0.02167 2.95271 D14 2.72909 0.00020 0.00000 0.00292 0.00302 2.73211 D15 -1.80586 -0.00022 0.00000 -0.01597 -0.01627 -1.82213 D16 0.00404 -0.00015 0.00000 -0.02273 -0.02271 -0.01867 D17 2.12916 0.00020 0.00000 -0.05051 -0.05044 2.07871 D18 0.09814 0.00000 0.00000 -0.05235 -0.05234 0.04580 D19 -2.07101 0.00018 0.00000 -0.04650 -0.04636 -2.11737 D20 0.10047 -0.00007 0.00000 -0.05234 -0.05233 0.04814 D21 -1.93055 -0.00028 0.00000 -0.05418 -0.05423 -1.98478 D22 2.18348 -0.00010 0.00000 -0.04834 -0.04825 2.13524 D23 -1.99438 -0.00004 0.00000 -0.05009 -0.05009 -2.04448 D24 2.25778 -0.00024 0.00000 -0.05193 -0.05199 2.20579 D25 0.08863 -0.00007 0.00000 -0.04608 -0.04601 0.04262 D26 2.66127 -0.00016 0.00000 0.02760 0.02743 2.68869 D27 0.91039 -0.00017 0.00000 0.02904 0.02932 0.93971 D28 -0.88050 0.00021 0.00000 0.05106 0.05108 -0.82942 D29 -1.60636 -0.00018 0.00000 0.02678 0.02665 -1.57971 D30 2.92595 -0.00019 0.00000 0.02822 0.02854 2.95449 D31 1.13506 0.00019 0.00000 0.05024 0.05030 1.18536 D32 0.50257 -0.00025 0.00000 0.02687 0.02687 0.52943 D33 -1.24831 -0.00027 0.00000 0.02831 0.02876 -1.21955 D34 -3.03920 0.00012 0.00000 0.05033 0.05052 -2.98868 D35 -0.63672 0.00016 0.00000 0.04102 0.04102 -0.59570 D36 1.13056 0.00027 0.00000 0.04305 0.04272 1.17328 D37 2.89079 0.00012 0.00000 0.04970 0.04957 2.94036 D38 1.46263 0.00024 0.00000 0.04744 0.04754 1.51017 D39 -3.05328 0.00035 0.00000 0.04947 0.04924 -3.00403 D40 -1.29305 0.00020 0.00000 0.05613 0.05609 -1.23696 D41 -2.80214 0.00011 0.00000 0.04560 0.04576 -2.75637 D42 -1.03486 0.00022 0.00000 0.04762 0.04746 -0.98739 D43 0.72537 0.00007 0.00000 0.05428 0.05431 0.77969 D44 0.03162 -0.00017 0.00000 -0.01669 -0.01698 0.01464 D45 -3.09467 -0.00029 0.00000 -0.02479 -0.02517 -3.11984 D46 -0.01738 0.00016 0.00000 0.00917 0.00944 -0.00795 D47 3.11401 0.00017 0.00000 0.01173 0.01215 3.12616 D48 -2.74064 0.00009 0.00000 0.04452 0.04445 -2.69619 D49 -0.03435 0.00012 0.00000 0.01821 0.01837 -0.01598 D50 1.90723 0.00019 0.00000 0.02950 0.02880 1.93602 D51 0.38156 0.00023 0.00000 0.05482 0.05486 0.43642 D52 3.08785 0.00026 0.00000 0.02852 0.02878 3.11663 D53 -1.25376 0.00032 0.00000 0.03981 0.03920 -1.21455 D54 -0.00416 -0.00008 0.00000 0.00218 0.00205 -0.00211 D55 2.64226 0.00018 0.00000 0.03001 0.03028 2.67253 D56 -1.96490 -0.00001 0.00000 0.00172 0.00254 -1.96236 D57 -3.13289 -0.00009 0.00000 -0.00102 -0.00135 -3.13425 D58 -0.48648 0.00017 0.00000 0.02681 0.02687 -0.45961 D59 1.18954 -0.00002 0.00000 -0.00148 -0.00087 1.18868 D60 0.02284 -0.00004 0.00000 -0.01221 -0.01217 0.01067 D61 -2.58246 -0.00030 0.00000 -0.04584 -0.04589 -2.62834 D62 1.92214 -0.00004 0.00000 -0.03238 -0.03219 1.88995 D63 2.70011 -0.00007 0.00000 -0.04166 -0.04154 2.65858 D64 0.09482 -0.00033 0.00000 -0.07529 -0.07526 0.01956 D65 -1.68377 -0.00007 0.00000 -0.06184 -0.06156 -1.74533 D66 -1.79431 -0.00018 0.00000 -0.05266 -0.05279 -1.84710 D67 1.88358 -0.00044 0.00000 -0.08628 -0.08651 1.79707 D68 0.10499 -0.00017 0.00000 -0.07283 -0.07281 0.03218 D69 -1.02072 -0.00002 0.00000 0.05400 0.05393 -0.96680 D70 -3.12243 -0.00015 0.00000 0.04671 0.04680 -3.07563 D71 1.10311 0.00013 0.00000 0.05536 0.05537 1.15847 D72 -3.13603 0.00004 0.00000 0.05809 0.05800 -3.07804 D73 1.04544 -0.00010 0.00000 0.05079 0.05087 1.09631 D74 -1.01221 0.00019 0.00000 0.05945 0.05944 -0.95277 D75 0.91321 -0.00004 0.00000 0.06273 0.06273 0.97594 D76 -1.18851 -0.00018 0.00000 0.05544 0.05561 -1.13290 D77 3.03703 0.00011 0.00000 0.06409 0.06417 3.10121 D78 0.85799 0.00018 0.00000 0.06376 0.06368 0.92167 D79 2.97323 0.00015 0.00000 0.06481 0.06454 3.03777 D80 -1.26348 -0.00001 0.00000 0.06357 0.06351 -1.19996 D81 -1.09881 0.00076 0.00000 0.06749 0.06754 -1.03127 D82 1.01644 0.00073 0.00000 0.06854 0.06840 1.08483 D83 3.06291 0.00057 0.00000 0.06730 0.06737 3.13028 D84 2.95537 0.00049 0.00000 0.06950 0.06967 3.02505 D85 -1.21257 0.00046 0.00000 0.07055 0.07053 -1.14204 D86 0.83391 0.00030 0.00000 0.06930 0.06950 0.90341 Item Value Threshold Converged? Maximum Force 0.003099 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.177777 0.001800 NO RMS Displacement 0.045756 0.001200 NO Predicted change in Energy=-3.825675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350577 0.192322 1.088476 2 1 0 -2.490707 0.818148 1.982806 3 6 0 -2.531654 -1.191601 1.157888 4 1 0 -2.815706 -1.666618 2.109303 5 6 0 -2.267061 -1.418850 -1.317742 6 1 0 -1.522917 -1.918656 -1.993451 7 1 0 -3.286179 -1.699725 -1.705939 8 6 0 -2.102767 0.093572 -1.390331 9 1 0 -3.060693 0.551609 -1.766274 10 1 0 -1.308532 0.356471 -2.138196 11 8 0 0.552314 -0.767526 2.362577 12 6 0 0.532658 0.317542 1.467518 13 6 0 0.224594 -1.930750 1.641384 14 6 0 0.154904 -0.174135 0.112457 15 1 0 0.466162 0.367720 -0.783975 16 6 0 -0.026391 -1.566901 0.219246 17 1 0 0.135277 -2.301290 -0.574042 18 8 0 0.821347 1.406983 1.936457 19 8 0 0.214161 -2.973339 2.276037 20 6 0 -1.798582 0.723256 -0.074289 21 1 0 -1.477839 1.777588 -0.100357 22 6 0 -2.148032 -1.962118 0.064904 23 1 0 -2.109643 -3.060313 0.152845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100509 0.000000 3 C 1.397444 2.172845 0.000000 4 H 2.171196 2.509121 1.100690 0.000000 5 C 2.897022 3.993469 2.500079 3.479517 0.000000 6 H 3.826163 4.923142 3.387786 4.308992 1.122559 7 H 3.501993 4.536442 3.004830 3.844283 1.126139 8 C 2.493119 3.471823 2.886006 3.981706 1.523050 9 H 2.963604 3.801516 3.445197 4.472208 2.171115 10 H 3.394733 4.311999 3.841448 4.940213 2.178000 11 O 3.312313 3.452327 3.337959 3.495150 4.681650 12 C 2.910738 3.107549 3.429780 3.944658 4.314065 13 C 3.382994 3.878900 2.894307 3.087416 3.902155 14 C 2.713732 3.388523 3.057083 3.878070 3.075825 15 H 3.386865 4.074437 3.897334 4.824961 3.308663 16 C 3.041754 3.856352 2.701526 3.370836 2.721186 17 H 3.893782 4.812915 3.368013 4.038743 2.665149 18 O 3.500796 3.364309 4.312937 4.764983 5.302208 19 O 4.243771 4.666655 3.458952 3.303849 4.635531 20 C 1.392341 2.172483 2.392140 3.393246 2.520767 21 H 2.165194 2.507189 3.392608 4.305234 3.510287 22 C 2.393812 3.394945 1.391214 2.170869 1.490309 23 H 3.393095 4.305395 2.163399 2.503725 2.209481 6 7 8 9 10 6 H 0.000000 7 H 1.799913 0.000000 8 C 2.179229 2.171632 0.000000 9 H 2.918659 2.263402 1.126389 0.000000 10 H 2.289784 2.885459 1.122153 1.801798 0.000000 11 O 4.960510 5.670612 4.677100 5.642814 4.998307 12 C 4.604810 5.359451 3.893961 4.839873 4.048786 13 C 4.033108 4.856281 4.325019 5.344843 4.676225 14 C 3.208314 4.180316 2.725274 3.794259 2.736535 15 H 3.262940 4.382283 2.653719 3.665711 2.232393 16 C 2.694317 3.788165 3.107933 4.199686 3.301632 17 H 2.216018 3.653687 3.377948 4.446872 3.405122 18 O 5.656821 6.307968 4.619850 5.432506 4.716223 19 O 4.728459 5.452578 5.311907 6.284123 5.735127 20 C 3.277021 3.278119 1.490300 2.117829 2.152763 21 H 4.153077 4.235527 2.211442 2.604559 2.490186 22 C 2.151624 2.121347 2.519051 3.241140 3.306700 23 H 2.500843 2.586603 3.511186 4.199226 4.191069 11 12 13 14 15 11 O 0.000000 12 C 1.406730 0.000000 13 C 1.407342 2.275951 0.000000 14 C 2.360738 1.490180 2.329844 0.000000 15 H 3.346191 2.253034 3.350177 1.092740 0.000000 16 C 2.359612 2.328486 1.489247 1.408570 2.234238 17 H 3.339174 3.344273 2.247974 2.235275 2.697624 18 O 2.232140 1.220708 3.403476 2.504208 2.933764 19 O 2.233260 3.403681 1.220608 3.538380 4.537605 20 C 3.699656 2.824262 3.752403 2.157844 2.399817 21 H 4.082300 2.938038 4.436633 2.553500 2.496838 22 C 3.741419 3.788176 2.848794 2.915932 3.603159 23 H 4.150398 4.485535 2.990037 3.668764 4.389056 16 17 18 19 20 16 C 0.000000 17 H 1.093055 0.000000 18 O 3.537155 4.530407 0.000000 19 O 2.503262 2.929304 4.435225 0.000000 20 C 2.910608 3.624561 3.372627 4.820787 0.000000 21 H 3.659844 4.411776 3.093900 5.575072 1.102348 22 C 2.163649 2.395159 4.865261 3.389931 2.711591 23 H 2.564103 2.478738 5.632825 3.148900 3.803123 21 22 23 21 H 0.000000 22 C 3.802877 0.000000 23 H 4.885548 1.102379 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 -0.841578 0.663479 1.454074 2 1 0 -0.339845 1.191768 2.278873 3 6 0 -0.869347 -0.733312 1.421580 4 1 0 -0.388311 -1.316235 2.221781 5 6 0 -2.403714 -0.724721 -0.552260 6 1 0 -2.326328 -1.066605 -1.618686 7 1 0 -3.391741 -1.105119 -0.168481 8 6 0 -2.395053 0.797084 -0.491308 9 1 0 -3.359079 1.153851 -0.030740 10 1 0 -2.361546 1.221179 -1.529696 11 8 0 2.157771 -0.005391 0.217978 12 6 0 1.476137 1.135869 -0.242228 13 6 0 1.463857 -1.140049 -0.242071 14 6 0 0.277432 0.708961 -1.017785 15 1 0 -0.148282 1.357097 -1.787699 16 6 0 0.275992 -0.699590 -1.024907 17 1 0 -0.135539 -1.340413 -1.808972 18 8 0 1.968554 2.212703 0.054560 19 8 0 1.940228 -2.222428 0.060269 20 6 0 -1.281412 1.353809 0.327751 21 1 0 -1.111069 2.439825 0.245756 22 6 0 -1.330778 -1.356642 0.266584 23 1 0 -1.199902 -2.443744 0.138830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588838 0.8560672 0.6503009 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 468.5624488101 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.012281 0.001264 0.001457 Ang= 1.42 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) = -0.514403618273E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.000344123 -0.000586553 0.000823827 2 1 0.000120211 -0.000088264 0.000072169 3 6 -0.000590540 0.001269781 0.001509203 4 1 -0.000092414 -0.000083038 -0.000002602 5 6 -0.000560658 0.000349980 0.000072908 6 1 -0.000017084 0.000039175 -0.000006377 7 1 0.000003139 0.000263962 0.000042740 8 6 -0.000243987 -0.000155612 -0.000569607 9 1 0.000092043 -0.000178393 -0.000200137 10 1 0.000038004 0.000022952 -0.000041733 11 8 0.000378851 -0.000348615 0.001473905 12 6 -0.000397900 0.002169448 -0.001197835 13 6 -0.000471938 -0.001636300 -0.000336736 14 6 -0.000005162 -0.000167914 0.001061319 15 1 0.000204318 0.000137694 0.000082038 16 6 0.000283716 -0.000673924 -0.000566382 17 1 -0.000088440 0.000035493 -0.000119209 18 8 -0.000035777 0.000253064 -0.000246099 19 8 0.000048222 -0.000201481 0.000000528 20 6 0.000554195 0.001109092 -0.000821520 21 1 -0.000040693 0.000134359 -0.000024617 22 6 0.001173300 -0.001507273 -0.001048582 23 1 -0.000007284 -0.000157631 0.000042798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169448 RMS 0.000630827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001985544 RMS 0.000325548 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 9 10 15 16 18 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 --- -0.08034 0.00115 0.00381 0.00837 0.00974 Eigenvalues --- 0.01150 0.01188 0.01252 0.01863 0.01968 Eigenvalues --- 0.02262 0.02608 0.02676 0.02972 0.03149 Eigenvalues --- 0.03566 0.03792 0.03898 0.04080 0.04153 Eigenvalues --- 0.04408 0.04555 0.04729 0.04978 0.06119 Eigenvalues --- 0.06574 0.06663 0.07461 0.08009 0.08070 Eigenvalues --- 0.08458 0.09561 0.09749 0.10422 0.10969 Eigenvalues --- 0.12355 0.13318 0.16027 0.16788 0.25976 Eigenvalues --- 0.28957 0.29876 0.34513 0.35170 0.37322 Eigenvalues --- 0.39332 0.40062 0.40128 0.40228 0.40645 Eigenvalues --- 0.40928 0.41365 0.41429 0.43626 0.45388 Eigenvalues --- 0.45714 0.50273 0.52889 0.57765 0.64476 Eigenvalues --- 0.77327 0.95772 1.02028 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.58649 0.57061 -0.15486 0.14411 -0.13927 D11 D48 D35 D14 D8 1 0.12059 -0.11867 0.11696 0.11694 -0.11015 RFO step: Lambda0=2.310954058D-06 Lambda=-1.57562734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02543191 RMS(Int)= 0.00028015 Iteration 2 RMS(Cart)= 0.00037931 RMS(Int)= 0.00008257 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07966 -0.00001 0.00000 0.00013 0.00013 2.07979 R2 2.64079 -0.00005 0.00000 0.00016 0.00018 2.64097 R3 2.63114 0.00126 0.00000 0.00333 0.00336 2.63450 R4 2.08000 0.00006 0.00000 -0.00032 -0.00032 2.07969 R5 2.62901 0.00181 0.00000 0.00785 0.00785 2.63686 R6 2.12133 -0.00002 0.00000 -0.00016 -0.00016 2.12117 R7 2.12809 -0.00008 0.00000 -0.00015 -0.00015 2.12794 R8 2.87815 -0.00002 0.00000 -0.00017 -0.00016 2.87799 R9 2.81628 0.00040 0.00000 -0.00076 -0.00076 2.81551 R10 2.12857 -0.00008 0.00000 -0.00038 -0.00038 2.12819 R11 2.12056 0.00006 0.00000 0.00044 0.00044 2.12100 R12 2.81626 0.00064 0.00000 -0.00025 -0.00025 2.81601 R13 2.65833 0.00199 0.00000 0.00880 0.00883 2.66716 R14 2.65949 0.00157 0.00000 0.00292 0.00295 2.66244 R15 2.81603 -0.00037 0.00000 -0.00147 -0.00148 2.81455 R16 2.30680 0.00012 0.00000 -0.00068 -0.00068 2.30612 R17 2.81427 0.00028 0.00000 -0.00089 -0.00090 2.81337 R18 2.30662 0.00017 0.00000 -0.00022 -0.00022 2.30639 R19 2.06498 0.00006 0.00000 0.00084 0.00084 2.06582 R20 2.66181 0.00089 0.00000 -0.00134 -0.00141 2.66040 R21 4.07773 0.00011 0.00000 0.00905 0.00905 4.08678 R22 2.06557 0.00005 0.00000 -0.00038 -0.00038 2.06520 R23 4.08870 -0.00003 0.00000 0.00594 0.00593 4.09463 R24 2.08314 0.00012 0.00000 0.00008 0.00008 2.08321 R25 2.08320 0.00016 0.00000 -0.00011 -0.00011 2.08308 A1 2.10169 -0.00014 0.00000 -0.00172 -0.00170 2.09999 A2 2.10865 0.00001 0.00000 -0.00142 -0.00139 2.10726 A3 2.06064 0.00012 0.00000 0.00226 0.00219 2.06283 A4 2.09874 0.00018 0.00000 0.00419 0.00423 2.10297 A5 2.06432 -0.00018 0.00000 -0.00181 -0.00191 2.06241 A6 2.10741 0.00001 0.00000 -0.00183 -0.00179 2.10562 A7 1.85600 0.00011 0.00000 0.00193 0.00188 1.85788 A8 1.91977 -0.00019 0.00000 -0.00130 -0.00123 1.91854 A9 1.92112 -0.00019 0.00000 -0.00023 -0.00013 1.92099 A10 1.90590 -0.00022 0.00000 -0.00328 -0.00315 1.90275 A11 1.87672 0.00004 0.00000 -0.00102 -0.00089 1.87582 A12 1.97969 0.00044 0.00000 0.00377 0.00342 1.98311 A13 1.90495 -0.00005 0.00000 -0.00207 -0.00192 1.90303 A14 1.91852 -0.00001 0.00000 0.00116 0.00121 1.91973 A15 1.98177 -0.00010 0.00000 -0.00003 -0.00037 1.98140 A16 1.85899 -0.00006 0.00000 -0.00131 -0.00136 1.85763 A17 1.87182 0.00016 0.00000 0.00342 0.00350 1.87532 A18 1.92311 0.00006 0.00000 -0.00124 -0.00111 1.92201 A19 1.88413 0.00008 0.00000 -0.00007 -0.00006 1.88407 A20 1.90458 -0.00045 0.00000 -0.00339 -0.00343 1.90115 A21 2.02714 0.00061 0.00000 0.00184 0.00185 2.02899 A22 2.35144 -0.00016 0.00000 0.00153 0.00155 2.35299 A23 1.90357 -0.00042 0.00000 -0.00069 -0.00073 1.90284 A24 2.02811 0.00031 0.00000 0.00091 0.00093 2.02904 A25 2.35148 0.00011 0.00000 -0.00023 -0.00021 2.35126 A26 2.10616 -0.00028 0.00000 -0.00910 -0.00909 2.09707 A27 1.86495 0.00057 0.00000 0.00328 0.00329 1.86824 A28 1.74261 -0.00041 0.00000 0.01090 0.01102 1.75363 A29 2.20082 -0.00022 0.00000 0.00229 0.00227 2.20308 A30 1.55145 0.00000 0.00000 -0.00449 -0.00435 1.54709 A31 1.87680 0.00019 0.00000 0.00092 0.00061 1.87741 A32 1.86741 0.00023 0.00000 0.00102 0.00103 1.86844 A33 2.09899 -0.00003 0.00000 0.00528 0.00524 2.10423 A34 1.76069 -0.00026 0.00000 -0.01365 -0.01350 1.74719 A35 2.20219 -0.00015 0.00000 -0.00078 -0.00080 2.20139 A36 1.87697 -0.00010 0.00000 0.00085 0.00055 1.87752 A37 1.54133 0.00021 0.00000 0.00111 0.00123 1.54256 A38 2.08912 -0.00002 0.00000 0.00373 0.00364 2.09277 A39 1.69920 -0.00032 0.00000 -0.00816 -0.00816 1.69104 A40 2.09418 0.00003 0.00000 -0.00077 -0.00077 2.09341 A41 1.65639 0.00021 0.00000 0.00039 0.00028 1.65667 A42 2.02932 0.00001 0.00000 -0.00075 -0.00068 2.02864 A43 1.70762 0.00010 0.00000 0.00249 0.00259 1.71021 A44 2.10013 -0.00029 0.00000 -0.00836 -0.00844 2.09169 A45 1.68422 -0.00012 0.00000 0.00500 0.00500 1.68923 A46 2.09286 0.00011 0.00000 0.00070 0.00070 2.09356 A47 1.64879 0.00022 0.00000 0.00621 0.00610 1.65489 A48 2.02633 0.00014 0.00000 0.00422 0.00427 2.03060 A49 1.71341 -0.00001 0.00000 -0.00233 -0.00224 1.71117 D1 -0.00057 0.00009 0.00000 0.00093 0.00094 0.00036 D2 -2.97282 0.00006 0.00000 -0.00247 -0.00243 -2.97525 D3 2.97511 0.00010 0.00000 -0.00513 -0.00513 2.96998 D4 0.00286 0.00007 0.00000 -0.00852 -0.00849 -0.00563 D5 -2.71165 -0.00003 0.00000 -0.00948 -0.00954 -2.72119 D6 1.82700 -0.00008 0.00000 -0.00589 -0.00577 1.82123 D7 0.02074 -0.00001 0.00000 -0.00354 -0.00356 0.01718 D8 0.59655 -0.00004 0.00000 -0.00337 -0.00342 0.59313 D9 -1.14799 -0.00008 0.00000 0.00022 0.00034 -1.14765 D10 -2.95425 -0.00001 0.00000 0.00257 0.00256 -2.95169 D11 -0.57970 0.00000 0.00000 -0.00690 -0.00683 -0.58653 D12 1.14925 0.00012 0.00000 0.00172 0.00158 1.15083 D13 2.95271 0.00007 0.00000 0.00224 0.00222 2.95492 D14 2.73211 -0.00005 0.00000 -0.01092 -0.01081 2.72130 D15 -1.82213 0.00007 0.00000 -0.00230 -0.00240 -1.82453 D16 -0.01867 0.00002 0.00000 -0.00178 -0.00177 -0.02043 D17 2.07871 -0.00014 0.00000 -0.05179 -0.05174 2.02697 D18 0.04580 -0.00004 0.00000 -0.04968 -0.04968 -0.00389 D19 -2.11737 -0.00004 0.00000 -0.04893 -0.04889 -2.16626 D20 0.04814 -0.00004 0.00000 -0.05149 -0.05149 -0.00336 D21 -1.98478 0.00006 0.00000 -0.04937 -0.04943 -2.03421 D22 2.13524 0.00006 0.00000 -0.04862 -0.04864 2.08660 D23 -2.04448 -0.00023 0.00000 -0.05035 -0.05037 -2.09485 D24 2.20579 -0.00013 0.00000 -0.04823 -0.04831 2.15748 D25 0.04262 -0.00013 0.00000 -0.04748 -0.04752 -0.00489 D26 2.68869 0.00003 0.00000 0.03818 0.03809 2.72678 D27 0.93971 0.00009 0.00000 0.03008 0.03014 0.96985 D28 -0.82942 -0.00004 0.00000 0.02875 0.02872 -0.80070 D29 -1.57971 0.00009 0.00000 0.03979 0.03975 -1.53996 D30 2.95449 0.00015 0.00000 0.03169 0.03180 2.98629 D31 1.18536 0.00002 0.00000 0.03036 0.03038 1.21574 D32 0.52943 0.00011 0.00000 0.03731 0.03731 0.56674 D33 -1.21955 0.00018 0.00000 0.02921 0.02936 -1.19019 D34 -2.98868 0.00004 0.00000 0.02788 0.02794 -2.96074 D35 -0.59570 0.00004 0.00000 0.03363 0.03358 -0.56212 D36 1.17328 -0.00021 0.00000 0.02507 0.02493 1.19822 D37 2.94036 0.00001 0.00000 0.02796 0.02788 2.96824 D38 1.51017 0.00003 0.00000 0.03337 0.03336 1.54353 D39 -3.00403 -0.00023 0.00000 0.02482 0.02471 -2.97932 D40 -1.23696 -0.00001 0.00000 0.02770 0.02766 -1.20929 D41 -2.75637 0.00008 0.00000 0.03308 0.03311 -2.72326 D42 -0.98739 -0.00017 0.00000 0.02452 0.02447 -0.96292 D43 0.77969 0.00005 0.00000 0.02741 0.02742 0.80710 D44 0.01464 -0.00007 0.00000 -0.00575 -0.00579 0.00885 D45 -3.11984 0.00002 0.00000 -0.00313 -0.00321 -3.12305 D46 -0.00795 0.00003 0.00000 -0.00004 0.00003 -0.00792 D47 3.12616 0.00006 0.00000 -0.00111 -0.00103 3.12514 D48 -2.69619 0.00000 0.00000 0.01518 0.01514 -2.68104 D49 -0.01598 0.00009 0.00000 0.00954 0.00957 -0.00641 D50 1.93602 0.00031 0.00000 0.01587 0.01570 1.95172 D51 0.43642 -0.00012 0.00000 0.01186 0.01187 0.44829 D52 3.11663 -0.00003 0.00000 0.00623 0.00629 3.12292 D53 -1.21455 0.00020 0.00000 0.01256 0.01242 -1.20213 D54 -0.00211 0.00003 0.00000 0.00606 0.00600 0.00390 D55 2.67253 0.00008 0.00000 0.01601 0.01602 2.68856 D56 -1.96236 0.00017 0.00000 0.01038 0.01055 -1.95181 D57 -3.13425 -0.00001 0.00000 0.00741 0.00733 -3.12692 D58 -0.45961 0.00005 0.00000 0.01736 0.01735 -0.44226 D59 1.18868 0.00013 0.00000 0.01173 0.01188 1.20056 D60 0.01067 -0.00006 0.00000 -0.00917 -0.00918 0.00150 D61 -2.62834 -0.00017 0.00000 -0.02202 -0.02205 -2.65039 D62 1.88995 -0.00030 0.00000 -0.02381 -0.02375 1.86619 D63 2.65858 0.00003 0.00000 -0.01907 -0.01905 2.63953 D64 0.01956 -0.00007 0.00000 -0.03192 -0.03193 -0.01236 D65 -1.74533 -0.00021 0.00000 -0.03371 -0.03363 -1.77896 D66 -1.84710 0.00009 0.00000 -0.02319 -0.02325 -1.87035 D67 1.79707 -0.00002 0.00000 -0.03604 -0.03612 1.76095 D68 0.03218 -0.00015 0.00000 -0.03783 -0.03783 -0.00565 D69 -0.96680 -0.00024 0.00000 0.02476 0.02475 -0.94205 D70 -3.07563 -0.00021 0.00000 0.02231 0.02239 -3.05324 D71 1.15847 -0.00027 0.00000 0.02258 0.02259 1.18106 D72 -3.07804 0.00008 0.00000 0.03399 0.03397 -3.04407 D73 1.09631 0.00011 0.00000 0.03154 0.03161 1.12792 D74 -0.95277 0.00005 0.00000 0.03181 0.03181 -0.92096 D75 0.97594 0.00027 0.00000 0.03306 0.03307 1.00901 D76 -1.13290 0.00031 0.00000 0.03061 0.03072 -1.10218 D77 3.10121 0.00024 0.00000 0.03088 0.03091 3.13212 D78 0.92167 0.00014 0.00000 0.02785 0.02784 0.94951 D79 3.03777 -0.00013 0.00000 0.02125 0.02118 3.05896 D80 -1.19996 0.00006 0.00000 0.02644 0.02642 -1.17354 D81 -1.03127 0.00004 0.00000 0.03215 0.03213 -0.99914 D82 1.08483 -0.00024 0.00000 0.02556 0.02547 1.11031 D83 3.13028 -0.00005 0.00000 0.03074 0.03071 -3.12219 D84 3.02505 0.00013 0.00000 0.03239 0.03240 3.05745 D85 -1.14204 -0.00014 0.00000 0.02579 0.02575 -1.11629 D86 0.90341 0.00005 0.00000 0.03098 0.03098 0.93439 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.088566 0.001800 NO RMS Displacement 0.025430 0.001200 NO Predicted change in Energy=-8.259728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355017 0.204284 1.078763 2 1 0 -2.497123 0.838789 1.966727 3 6 0 -2.525477 -1.180061 1.166224 4 1 0 -2.803419 -1.649183 2.122164 5 6 0 -2.284864 -1.426364 -1.307142 6 1 0 -1.569784 -1.947292 -1.997969 7 1 0 -3.320437 -1.687110 -1.664368 8 6 0 -2.092278 0.081427 -1.401491 9 1 0 -3.033767 0.547287 -1.807543 10 1 0 -1.277914 0.319021 -2.136416 11 8 0 0.550410 -0.793041 2.367522 12 6 0 0.518520 0.313350 1.491774 13 6 0 0.237191 -1.946453 1.621503 14 6 0 0.155982 -0.160870 0.127231 15 1 0 0.479480 0.400587 -0.753202 16 6 0 -0.016294 -1.555810 0.207435 17 1 0 0.139103 -2.271947 -0.603327 18 8 0 0.789742 1.397606 1.981746 19 8 0 0.239448 -3.002410 2.233506 20 6 0 -1.803781 0.727454 -0.089994 21 1 0 -1.490117 1.783678 -0.125616 22 6 0 -2.140738 -1.961279 0.075939 23 1 0 -2.094731 -3.058279 0.173836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100578 0.000000 3 C 1.397539 2.171949 0.000000 4 H 2.173727 2.511569 1.100522 0.000000 5 C 2.890756 3.986751 2.497217 3.475440 0.000000 6 H 3.835641 4.933661 3.393244 4.311174 1.122474 7 H 3.469031 4.499207 2.983506 3.821855 1.126060 8 C 2.497155 3.475973 2.893471 3.989596 1.522965 9 H 2.984814 3.823359 3.476403 4.507786 2.169459 10 H 3.392740 4.311891 3.835503 4.933203 2.178993 11 O 3.331225 3.480080 3.324753 3.470064 4.684338 12 C 2.905114 3.097703 3.406197 3.909502 4.326604 13 C 3.411712 3.918319 2.902925 3.095859 3.899771 14 C 2.709957 3.379649 3.050980 3.866896 3.101069 15 H 3.380681 4.055885 3.900309 4.821485 3.359494 16 C 3.053975 3.870882 2.712280 3.382746 2.730771 17 H 3.896380 4.819911 3.379868 4.058888 2.661951 18 O 3.482657 3.334063 4.277864 4.713113 5.314583 19 O 4.283406 4.723854 3.479204 3.332065 4.625177 20 C 1.394117 2.173297 2.395317 3.397253 2.520282 21 H 2.166349 2.506945 3.394786 4.308342 3.511694 22 C 2.396087 3.397421 1.395366 2.173382 1.489906 23 H 3.395726 4.308539 2.167505 2.506746 2.211921 6 7 8 9 10 6 H 0.000000 7 H 1.801047 0.000000 8 C 2.178184 2.169147 0.000000 9 H 2.898695 2.257257 1.126191 0.000000 10 H 2.289220 2.901601 1.122387 1.800911 0.000000 11 O 4.988489 5.660296 4.685504 5.663388 4.986472 12 C 4.652937 5.357300 3.903978 4.853758 4.048577 13 C 4.045459 4.849838 4.321715 5.355022 4.642184 14 C 3.268952 4.198181 2.729537 3.797280 2.722215 15 H 3.355810 4.430358 2.671345 3.670976 2.237938 16 C 2.725875 3.799769 3.094979 4.193840 3.255812 17 H 2.229512 3.665551 3.339835 4.411952 3.327374 18 O 5.709101 6.301047 4.635155 5.449860 4.732632 19 O 4.721438 5.440241 5.306619 6.296377 5.694779 20 C 3.293841 3.257149 1.490170 2.120212 2.152021 21 H 4.175187 4.214760 2.210908 2.596227 2.496711 22 C 2.151111 2.120266 2.521467 3.261581 3.292225 23 H 2.495315 2.600280 3.512750 4.219924 4.172602 11 12 13 14 15 11 O 0.000000 12 C 1.411400 0.000000 13 C 1.408904 2.280939 0.000000 14 C 2.360956 1.489395 2.329753 0.000000 15 H 3.341960 2.247010 3.347615 1.093183 0.000000 16 C 2.359862 2.330089 1.488773 1.407825 2.235197 17 H 3.343991 3.349204 2.250652 2.233975 2.698287 18 O 2.237193 1.220346 3.408491 2.503941 2.927500 19 O 2.235166 3.409151 1.220491 3.538037 4.534140 20 C 3.727399 2.840168 3.774198 2.162632 2.399993 21 H 4.125405 2.968575 4.466531 2.560243 2.487192 22 C 3.722688 3.774941 2.836112 2.918737 3.623731 23 H 4.115863 4.464742 2.961377 3.669177 4.410183 16 17 18 19 20 16 C 0.000000 17 H 1.092856 0.000000 18 O 3.538438 4.535587 0.000000 19 O 2.502603 2.931086 4.441434 0.000000 20 C 2.914939 3.610362 3.386380 4.846166 0.000000 21 H 3.665414 4.396665 3.128544 5.609233 1.102390 22 C 2.166785 2.399081 4.847878 3.377030 2.714841 23 H 2.564847 2.492452 5.607462 3.113479 3.806052 21 22 23 21 H 0.000000 22 C 3.806394 0.000000 23 H 4.888740 1.102319 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 -0.858075 0.703933 1.436956 2 1 0 -0.367019 1.262686 2.248085 3 6 0 -0.854377 -0.693597 1.440124 4 1 0 -0.361556 -1.248873 2.252495 5 6 0 -2.403038 -0.761975 -0.517698 6 1 0 -2.353036 -1.149788 -1.569862 7 1 0 -3.379015 -1.125828 -0.089807 8 6 0 -2.401493 0.760971 -0.525286 9 1 0 -3.378166 1.131382 -0.104322 10 1 0 -2.346647 1.139399 -1.580528 11 8 0 2.160577 -0.005027 0.219508 12 6 0 1.473679 1.138982 -0.240348 13 6 0 1.468397 -1.141950 -0.242336 14 6 0 0.281983 0.705489 -1.021526 15 1 0 -0.129781 1.353351 -1.799841 16 6 0 0.279794 -0.702332 -1.023621 17 1 0 -0.143974 -1.344898 -1.799420 18 8 0 1.959879 2.217391 0.059463 19 8 0 1.947213 -2.224025 0.056743 20 6 0 -1.307628 1.358760 0.291239 21 1 0 -1.157835 2.445659 0.184118 22 6 0 -1.307394 -1.356071 0.298655 23 1 0 -1.155410 -2.443064 0.196412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566398 0.8549759 0.6490998 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 468.3206958947 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006984 0.000182 -0.002703 Ang= 0.86 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) = -0.514793337175E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 0.000928137 -0.000439717 -0.000669094 2 1 -0.000014891 0.000016786 -0.000055310 3 6 0.000678730 -0.001045555 -0.002371911 4 1 0.000065700 0.000191629 0.000009289 5 6 0.000194060 -0.000042870 -0.000363906 6 1 -0.000018932 -0.000011922 -0.000042258 7 1 -0.000058899 -0.000107530 0.000000287 8 6 -0.000036037 -0.000136695 0.000065158 9 1 0.000032639 0.000038004 -0.000019673 10 1 0.000047181 -0.000047328 0.000050406 11 8 -0.000093496 0.001403297 -0.001046678 12 6 -0.000290407 -0.001842854 0.000966757 13 6 0.000002554 0.000602611 0.000088366 14 6 0.000440752 0.000812487 -0.000040351 15 1 -0.000367108 -0.000168367 -0.000216056 16 6 -0.000535569 -0.000287494 -0.000292839 17 1 0.000064042 -0.000079574 0.000020940 18 8 -0.000080527 -0.000271301 0.000097633 19 8 0.000012484 -0.000189613 0.000205338 20 6 -0.000456696 -0.000111427 0.001141910 21 1 0.000001431 -0.000027687 0.000051170 22 6 -0.000590281 0.001626280 0.002420070 23 1 0.000075133 0.000118840 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420070 RMS 0.000647266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002475254 RMS 0.000299665 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 9 10 16 18 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 --- -0.07952 0.00031 0.00392 0.00819 0.00949 Eigenvalues --- 0.01147 0.01177 0.01244 0.01868 0.01955 Eigenvalues --- 0.02262 0.02607 0.02675 0.02984 0.03136 Eigenvalues --- 0.03559 0.03799 0.03910 0.04084 0.04155 Eigenvalues --- 0.04419 0.04564 0.04733 0.04983 0.06119 Eigenvalues --- 0.06578 0.06683 0.07459 0.08042 0.08094 Eigenvalues --- 0.08478 0.09581 0.09742 0.10426 0.10996 Eigenvalues --- 0.12390 0.13364 0.16039 0.16881 0.26007 Eigenvalues --- 0.29202 0.29898 0.34635 0.35333 0.37370 Eigenvalues --- 0.39353 0.40067 0.40133 0.40232 0.40651 Eigenvalues --- 0.40935 0.41371 0.41441 0.43645 0.45407 Eigenvalues --- 0.45788 0.50299 0.53010 0.57833 0.64541 Eigenvalues --- 0.77442 0.95791 1.02030 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.59084 0.56968 -0.15243 0.14082 -0.13698 D11 D14 D35 D48 D58 1 0.12108 0.11660 0.11583 -0.11490 0.10964 RFO step: Lambda0=1.719303053D-07 Lambda=-8.44723975D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02418867 RMS(Int)= 0.00027074 Iteration 2 RMS(Cart)= 0.00036434 RMS(Int)= 0.00006302 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07979 -0.00003 0.00000 0.00030 0.00030 2.08009 R2 2.64097 -0.00041 0.00000 0.00076 0.00084 2.64180 R3 2.63450 -0.00125 0.00000 -0.00567 -0.00566 2.62884 R4 2.07969 -0.00009 0.00000 0.00038 0.00038 2.08007 R5 2.63686 -0.00248 0.00000 -0.01215 -0.01208 2.62478 R6 2.12117 0.00002 0.00000 -0.00057 -0.00057 2.12060 R7 2.12794 0.00008 0.00000 0.00059 0.00059 2.12854 R8 2.87799 -0.00004 0.00000 0.00080 0.00080 2.87878 R9 2.81551 0.00020 0.00000 0.00177 0.00178 2.81729 R10 2.12819 0.00000 0.00000 -0.00061 -0.00061 2.12758 R11 2.12100 -0.00001 0.00000 0.00064 0.00064 2.12164 R12 2.81601 0.00004 0.00000 0.00121 0.00120 2.81722 R13 2.66716 -0.00183 0.00000 -0.01191 -0.01188 2.65528 R14 2.66244 -0.00029 0.00000 0.00136 0.00140 2.66384 R15 2.81455 -0.00008 0.00000 0.00259 0.00258 2.81713 R16 2.30612 -0.00022 0.00000 0.00064 0.00064 2.30676 R17 2.81337 0.00006 0.00000 -0.00021 -0.00022 2.81315 R18 2.30639 0.00027 0.00000 0.00017 0.00017 2.30656 R19 2.06582 -0.00002 0.00000 -0.00025 -0.00025 2.06557 R20 2.66040 -0.00010 0.00000 0.00139 0.00127 2.66167 R21 4.08678 -0.00052 0.00000 -0.01539 -0.01541 4.07138 R22 2.06520 0.00005 0.00000 -0.00017 -0.00017 2.06503 R23 4.09463 -0.00047 0.00000 0.00162 0.00160 4.09623 R24 2.08321 -0.00003 0.00000 0.00028 0.00028 2.08350 R25 2.08308 -0.00012 0.00000 -0.00007 -0.00007 2.08301 A1 2.09999 0.00000 0.00000 -0.00058 -0.00054 2.09945 A2 2.10726 -0.00008 0.00000 -0.00028 -0.00024 2.10702 A3 2.06283 0.00009 0.00000 0.00166 0.00156 2.06439 A4 2.10297 -0.00040 0.00000 -0.00792 -0.00790 2.09507 A5 2.06241 0.00044 0.00000 0.00122 0.00117 2.06358 A6 2.10562 -0.00005 0.00000 0.00617 0.00619 2.11181 A7 1.85788 -0.00006 0.00000 -0.00140 -0.00143 1.85645 A8 1.91854 0.00014 0.00000 0.00213 0.00220 1.92074 A9 1.92099 0.00013 0.00000 0.00420 0.00429 1.92528 A10 1.90275 0.00008 0.00000 0.00174 0.00181 1.90456 A11 1.87582 0.00001 0.00000 -0.00341 -0.00335 1.87247 A12 1.98311 -0.00028 0.00000 -0.00332 -0.00357 1.97954 A13 1.90303 -0.00002 0.00000 0.00181 0.00189 1.90492 A14 1.91973 0.00009 0.00000 -0.00213 -0.00206 1.91767 A15 1.98140 -0.00010 0.00000 0.00207 0.00181 1.98321 A16 1.85763 -0.00001 0.00000 -0.00028 -0.00031 1.85732 A17 1.87532 0.00005 0.00000 0.00242 0.00250 1.87782 A18 1.92201 0.00000 0.00000 -0.00386 -0.00378 1.91823 A19 1.88407 0.00009 0.00000 0.00007 0.00006 1.88413 A20 1.90115 0.00048 0.00000 0.00405 0.00400 1.90514 A21 2.02899 -0.00046 0.00000 -0.00188 -0.00186 2.02713 A22 2.35299 -0.00002 0.00000 -0.00212 -0.00210 2.35088 A23 1.90284 -0.00003 0.00000 -0.00015 -0.00020 1.90264 A24 2.02904 -0.00008 0.00000 -0.00169 -0.00166 2.02737 A25 2.35126 0.00011 0.00000 0.00185 0.00188 2.35314 A26 2.09707 0.00030 0.00000 0.00490 0.00486 2.10192 A27 1.86824 -0.00030 0.00000 -0.00340 -0.00338 1.86485 A28 1.75363 -0.00003 0.00000 0.01135 0.01148 1.76511 A29 2.20308 0.00008 0.00000 -0.00348 -0.00345 2.19964 A30 1.54709 -0.00002 0.00000 0.00156 0.00158 1.54868 A31 1.87741 -0.00006 0.00000 -0.00754 -0.00777 1.86964 A32 1.86844 -0.00024 0.00000 -0.00050 -0.00047 1.86797 A33 2.10423 0.00009 0.00000 0.00129 0.00129 2.10552 A34 1.74719 -0.00002 0.00000 -0.01642 -0.01631 1.73087 A35 2.20139 0.00016 0.00000 0.00050 0.00048 2.20187 A36 1.87752 -0.00007 0.00000 0.00785 0.00761 1.88513 A37 1.54256 0.00009 0.00000 0.00447 0.00456 1.54712 A38 2.09277 -0.00014 0.00000 0.00472 0.00462 2.09739 A39 1.69104 -0.00021 0.00000 -0.00589 -0.00591 1.68513 A40 2.09341 0.00014 0.00000 -0.00123 -0.00117 2.09224 A41 1.65667 0.00013 0.00000 -0.00157 -0.00161 1.65506 A42 2.02864 0.00004 0.00000 -0.00301 -0.00295 2.02569 A43 1.71021 -0.00003 0.00000 0.00646 0.00651 1.71672 A44 2.09169 0.00010 0.00000 -0.00167 -0.00173 2.08996 A45 1.68923 -0.00008 0.00000 0.00058 0.00055 1.68978 A46 2.09356 -0.00001 0.00000 0.00246 0.00248 2.09604 A47 1.65489 0.00010 0.00000 -0.00207 -0.00211 1.65278 A48 2.03060 -0.00007 0.00000 0.00013 0.00018 2.03078 A49 1.71117 -0.00008 0.00000 -0.00101 -0.00096 1.71021 D1 0.00036 -0.00004 0.00000 -0.00990 -0.00990 -0.00954 D2 -2.97525 0.00000 0.00000 -0.00691 -0.00691 -2.98216 D3 2.96998 0.00004 0.00000 -0.00475 -0.00477 2.96522 D4 -0.00563 0.00008 0.00000 -0.00176 -0.00177 -0.00741 D5 -2.72119 -0.00004 0.00000 -0.00933 -0.00938 -2.73057 D6 1.82123 -0.00003 0.00000 -0.00497 -0.00492 1.81631 D7 0.01718 0.00009 0.00000 -0.00864 -0.00865 0.00853 D8 0.59313 -0.00013 0.00000 -0.01448 -0.01451 0.57862 D9 -1.14765 -0.00013 0.00000 -0.01011 -0.01004 -1.15769 D10 -2.95169 0.00000 0.00000 -0.01378 -0.01377 -2.96547 D11 -0.58653 -0.00006 0.00000 -0.00597 -0.00596 -0.59249 D12 1.15083 0.00003 0.00000 -0.00841 -0.00848 1.14235 D13 2.95492 -0.00011 0.00000 -0.00861 -0.00863 2.94629 D14 2.72130 0.00001 0.00000 -0.00157 -0.00154 2.71977 D15 -1.82453 0.00010 0.00000 -0.00401 -0.00406 -1.82858 D16 -0.02043 -0.00004 0.00000 -0.00421 -0.00421 -0.02464 D17 2.02697 0.00002 0.00000 -0.05135 -0.05131 1.97566 D18 -0.00389 -0.00001 0.00000 -0.05085 -0.05085 -0.05474 D19 -2.16626 0.00000 0.00000 -0.04567 -0.04563 -2.21189 D20 -0.00336 -0.00003 0.00000 -0.05187 -0.05187 -0.05523 D21 -2.03421 -0.00006 0.00000 -0.05138 -0.05142 -2.08563 D22 2.08660 -0.00005 0.00000 -0.04619 -0.04619 2.04040 D23 -2.09485 0.00009 0.00000 -0.04661 -0.04659 -2.14143 D24 2.15748 0.00005 0.00000 -0.04612 -0.04613 2.11135 D25 -0.00489 0.00007 0.00000 -0.04093 -0.04091 -0.04581 D26 2.72678 -0.00005 0.00000 0.03197 0.03192 2.75871 D27 0.96985 -0.00004 0.00000 0.03285 0.03288 1.00273 D28 -0.80070 0.00000 0.00000 0.03505 0.03504 -0.76567 D29 -1.53996 -0.00006 0.00000 0.03061 0.03060 -1.50936 D30 2.98629 -0.00005 0.00000 0.03150 0.03155 3.01784 D31 1.21574 0.00000 0.00000 0.03370 0.03371 1.24945 D32 0.56674 -0.00012 0.00000 0.02835 0.02834 0.59509 D33 -1.19019 -0.00011 0.00000 0.02924 0.02930 -1.16089 D34 -2.96074 -0.00007 0.00000 0.03144 0.03146 -2.92929 D35 -0.56212 0.00023 0.00000 0.03766 0.03768 -0.52444 D36 1.19822 0.00003 0.00000 0.03075 0.03070 1.22891 D37 2.96824 0.00007 0.00000 0.03668 0.03666 3.00490 D38 1.54353 0.00017 0.00000 0.04291 0.04293 1.58646 D39 -2.97932 -0.00003 0.00000 0.03600 0.03594 -2.94338 D40 -1.20929 0.00002 0.00000 0.04193 0.04191 -1.16739 D41 -2.72326 0.00019 0.00000 0.04191 0.04197 -2.68129 D42 -0.96292 -0.00001 0.00000 0.03500 0.03498 -0.92794 D43 0.80710 0.00004 0.00000 0.04093 0.04094 0.84805 D44 0.00885 -0.00005 0.00000 -0.00780 -0.00786 0.00099 D45 -3.12305 -0.00009 0.00000 -0.01106 -0.01113 -3.13418 D46 -0.00792 0.00001 0.00000 0.00184 0.00188 -0.00604 D47 3.12514 0.00008 0.00000 0.00334 0.00340 3.12854 D48 -2.68104 -0.00008 0.00000 0.01604 0.01606 -2.66498 D49 -0.00641 0.00007 0.00000 0.01103 0.01107 0.00466 D50 1.95172 -0.00011 0.00000 0.00628 0.00611 1.95783 D51 0.44829 -0.00003 0.00000 0.02018 0.02022 0.46851 D52 3.12292 0.00012 0.00000 0.01517 0.01523 3.13815 D53 -1.20213 -0.00006 0.00000 0.01042 0.01026 -1.19187 D54 0.00390 0.00003 0.00000 0.00510 0.00509 0.00899 D55 2.68856 0.00008 0.00000 0.00766 0.00767 2.69623 D56 -1.95181 0.00019 0.00000 0.00330 0.00346 -1.94835 D57 -3.12692 -0.00006 0.00000 0.00324 0.00319 -3.12372 D58 -0.44226 0.00000 0.00000 0.00580 0.00578 -0.43648 D59 1.20056 0.00011 0.00000 0.00144 0.00156 1.20212 D60 0.00150 -0.00006 0.00000 -0.00957 -0.00956 -0.00806 D61 -2.65039 -0.00009 0.00000 -0.01256 -0.01258 -2.66297 D62 1.86619 -0.00021 0.00000 -0.02505 -0.02502 1.84117 D63 2.63953 0.00016 0.00000 -0.01207 -0.01204 2.62749 D64 -0.01236 0.00014 0.00000 -0.01506 -0.01506 -0.02742 D65 -1.77896 0.00001 0.00000 -0.02755 -0.02750 -1.80646 D66 -1.87035 0.00013 0.00000 -0.01778 -0.01782 -1.88817 D67 1.76095 0.00010 0.00000 -0.02077 -0.02085 1.74010 D68 -0.00565 -0.00003 0.00000 -0.03326 -0.03329 -0.03894 D69 -0.94205 0.00008 0.00000 0.03007 0.03006 -0.91199 D70 -3.05324 0.00023 0.00000 0.02656 0.02665 -3.02659 D71 1.18106 0.00017 0.00000 0.02886 0.02890 1.20996 D72 -3.04407 -0.00022 0.00000 0.02383 0.02378 -3.02029 D73 1.12792 -0.00006 0.00000 0.02033 0.02037 1.14829 D74 -0.92096 -0.00013 0.00000 0.02263 0.02262 -0.89834 D75 1.00901 -0.00028 0.00000 0.02859 0.02851 1.03752 D76 -1.10218 -0.00013 0.00000 0.02508 0.02510 -1.07708 D77 3.13212 -0.00019 0.00000 0.02738 0.02735 -3.12371 D78 0.94951 -0.00017 0.00000 0.02474 0.02473 0.97424 D79 3.05896 -0.00006 0.00000 0.02275 0.02266 3.08161 D80 -1.17354 -0.00013 0.00000 0.02229 0.02225 -1.15129 D81 -0.99914 0.00012 0.00000 0.02956 0.02961 -0.96953 D82 1.11031 0.00023 0.00000 0.02756 0.02754 1.13785 D83 -3.12219 0.00017 0.00000 0.02711 0.02714 -3.09506 D84 3.05745 -0.00006 0.00000 0.02570 0.02571 3.08316 D85 -1.11629 0.00005 0.00000 0.02371 0.02364 -1.09266 D86 0.93439 -0.00002 0.00000 0.02325 0.02323 0.95763 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.087653 0.001800 NO RMS Displacement 0.024183 0.001200 NO Predicted change in Energy=-4.476651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348177 0.209700 1.072245 2 1 0 -2.492382 0.850047 1.955861 3 6 0 -2.516232 -1.174715 1.169736 4 1 0 -2.785147 -1.630513 2.134893 5 6 0 -2.300273 -1.436353 -1.298379 6 1 0 -1.614712 -1.978878 -2.001905 7 1 0 -3.349749 -1.678775 -1.627846 8 6 0 -2.077611 0.066723 -1.407417 9 1 0 -2.998210 0.545625 -1.844146 10 1 0 -1.239785 0.277432 -2.124465 11 8 0 0.545837 -0.809875 2.365286 12 6 0 0.504085 0.307138 1.513881 13 6 0 0.240530 -1.952486 1.598267 14 6 0 0.154032 -0.140950 0.135823 15 1 0 0.485729 0.432284 -0.733742 16 6 0 -0.015486 -1.538096 0.191556 17 1 0 0.137675 -2.239522 -0.632263 18 8 0 0.756002 1.385171 2.028131 19 8 0 0.248956 -3.018122 2.193384 20 6 0 -1.803976 0.726725 -0.098974 21 1 0 -1.505079 1.787003 -0.144371 22 6 0 -2.139098 -1.960205 0.088063 23 1 0 -2.082792 -3.055971 0.193683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100735 0.000000 3 C 1.397981 2.172148 0.000000 4 H 2.169457 2.504185 1.100724 0.000000 5 C 2.886459 3.981785 2.491322 3.472773 0.000000 6 H 3.844248 4.943383 3.393925 4.313279 1.122175 7 H 3.443831 4.469114 2.962312 3.805169 1.126373 8 C 2.498474 3.478113 2.894007 3.991137 1.523386 9 H 3.006780 3.845593 3.503621 4.540234 2.170994 10 H 3.384092 4.306501 3.819661 4.916353 2.178099 11 O 3.329686 3.486223 3.307373 3.438311 4.681373 12 C 2.887895 3.077161 3.381810 3.867712 4.337394 13 C 3.413671 3.930760 2.896256 3.089718 3.887496 14 C 2.694604 3.361268 3.044332 3.854069 3.123879 15 H 3.367813 4.034556 3.900955 4.814855 3.401828 16 C 3.044972 3.866655 2.709726 3.384690 2.729563 17 H 3.883748 4.812591 3.379976 4.070741 2.651864 18 O 3.454183 3.292959 4.242331 4.652471 5.326113 19 O 4.291956 4.747009 3.477394 3.336864 4.603583 20 C 1.391123 2.170589 2.394245 3.392554 2.522655 21 H 2.163066 2.502724 3.394272 4.302677 3.514839 22 C 2.391823 3.392786 1.388971 2.171540 1.490845 23 H 3.392183 4.304650 2.163255 2.508691 2.212851 6 7 8 9 10 6 H 0.000000 7 H 1.800093 0.000000 8 C 2.179949 2.171102 0.000000 9 H 2.883066 2.262370 1.125869 0.000000 10 H 2.290530 2.919816 1.122724 1.800713 0.000000 11 O 5.010678 5.645855 4.678054 5.667183 4.952630 12 C 4.698502 5.354095 3.906013 4.857910 4.034789 13 C 4.050167 4.834544 4.299432 5.346045 4.585040 14 C 3.328110 4.213302 2.721204 3.785274 2.688247 15 H 3.440028 4.468432 2.675479 3.658371 2.221596 16 C 2.750106 3.800963 3.063417 4.169247 3.187319 17 H 2.239356 3.669843 3.290459 4.365717 3.234056 18 O 5.760061 6.293737 4.644422 5.458340 4.738597 19 O 4.706776 5.417225 5.281568 6.288564 5.632126 20 C 3.313194 3.242421 1.490806 2.122409 2.150067 21 H 4.200514 4.197037 2.209625 2.580639 2.503989 22 C 2.154831 2.118778 2.519659 3.278824 3.272776 23 H 2.489947 2.611478 3.509240 4.238188 4.146812 11 12 13 14 15 11 O 0.000000 12 C 1.405116 0.000000 13 C 1.409642 2.276506 0.000000 14 C 2.360397 1.490759 2.329781 0.000000 15 H 3.339243 2.251179 3.344475 1.093053 0.000000 16 C 2.360189 2.328816 1.488656 1.408495 2.233784 17 H 3.346011 3.350472 2.251273 2.234777 2.696291 18 O 2.230711 1.220685 3.404475 2.504444 2.934107 19 O 2.234736 3.403552 1.220581 3.538458 4.530941 20 C 3.735684 2.846840 3.773433 2.154480 2.394238 21 H 4.153121 2.996088 4.479700 2.558938 2.479101 22 C 3.703766 3.763007 2.818405 2.927527 3.645420 23 H 4.082951 4.443574 2.930590 3.674789 4.430050 16 17 18 19 20 16 C 0.000000 17 H 1.092764 0.000000 18 O 3.537470 4.538549 0.000000 19 O 2.503542 2.933068 4.435470 0.000000 20 C 2.900434 3.585111 3.392876 4.846990 0.000000 21 H 3.658965 4.376024 3.161284 5.624142 1.102538 22 C 2.167630 2.404285 4.830840 3.354753 2.714200 23 H 2.564703 2.505843 5.581012 3.072016 3.804231 21 22 23 21 H 0.000000 22 C 3.807568 0.000000 23 H 4.889011 1.102284 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 -0.851506 0.738560 1.417669 2 1 0 -0.362004 1.315697 2.216992 3 6 0 -0.841328 -0.659021 1.449552 4 1 0 -0.334778 -1.187749 2.271408 5 6 0 -2.408897 -0.775568 -0.483277 6 1 0 -2.391504 -1.204992 -1.519892 7 1 0 -3.375434 -1.115280 -0.015176 8 6 0 -2.393611 0.746362 -0.548094 9 1 0 -3.375724 1.142096 -0.165432 10 1 0 -2.310774 1.082086 -1.616240 11 8 0 2.158339 -0.019197 0.212079 12 6 0 1.481597 1.126434 -0.239475 13 6 0 1.453377 -1.149881 -0.248001 14 6 0 0.285178 0.709963 -1.025285 15 1 0 -0.114831 1.357531 -1.809768 16 6 0 0.265565 -0.698395 -1.023473 17 1 0 -0.172894 -1.338085 -1.793333 18 8 0 1.974016 2.199399 0.070912 19 8 0 1.924245 -2.235745 0.050331 20 6 0 -1.309747 1.368218 0.264946 21 1 0 -1.176026 2.455811 0.143074 22 6 0 -1.297887 -1.345140 0.331502 23 1 0 -1.135285 -2.431960 0.245413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596118 0.8581082 0.6510860 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 468.7130611250 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004813 -0.001072 0.002044 Ang= 0.61 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) = -0.514093488102E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 -0.001243344 -0.000397418 0.001485180 2 1 0.000043626 -0.000034520 0.000044126 3 6 -0.000820140 0.002402646 0.003422301 4 1 0.000002047 -0.000332978 -0.000048433 5 6 -0.000244263 0.000321618 0.000134950 6 1 0.000225313 0.000141052 0.000223038 7 1 0.000039247 0.000100320 -0.000076866 8 6 0.000122865 -0.000330517 -0.000448397 9 1 -0.000089316 -0.000126850 0.000113955 10 1 -0.000146669 0.000024042 -0.000147970 11 8 -0.000209427 -0.002239350 0.001237702 12 6 -0.000100191 0.002504515 -0.001367599 13 6 -0.000107327 -0.000697546 0.000005556 14 6 0.000408378 -0.000769319 0.000103874 15 1 -0.000174655 0.000263477 0.000020373 16 6 0.000817163 -0.000308931 0.000386254 17 1 0.000006398 -0.000005735 0.000067269 18 8 0.000200882 0.000570490 -0.000256734 19 8 0.000036882 0.000045416 -0.000080384 20 6 0.000183939 0.001163669 -0.001398683 21 1 0.000275625 0.000005830 -0.000012223 22 6 0.000819736 -0.002173457 -0.003311016 23 1 -0.000046769 -0.000126457 -0.000096272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422301 RMS 0.000933961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003734507 RMS 0.000446672 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 9 10 16 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07954 -0.00074 0.00361 0.00830 0.00927 Eigenvalues --- 0.01153 0.01172 0.01245 0.01868 0.01945 Eigenvalues --- 0.02258 0.02608 0.02680 0.02987 0.03191 Eigenvalues --- 0.03554 0.03801 0.03914 0.04087 0.04155 Eigenvalues --- 0.04419 0.04579 0.04734 0.04983 0.06110 Eigenvalues --- 0.06581 0.06690 0.07461 0.08040 0.08108 Eigenvalues --- 0.08491 0.09591 0.09761 0.10445 0.11000 Eigenvalues --- 0.12408 0.13383 0.16036 0.16951 0.26081 Eigenvalues --- 0.29501 0.29916 0.34712 0.35549 0.37450 Eigenvalues --- 0.39360 0.40070 0.40138 0.40239 0.40663 Eigenvalues --- 0.40939 0.41374 0.41456 0.43670 0.45423 Eigenvalues --- 0.45840 0.50306 0.53121 0.57888 0.64568 Eigenvalues --- 0.77546 0.95803 1.02039 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.59321 0.56652 -0.15333 -0.13970 0.13907 D11 D14 D48 D35 D58 1 0.12177 0.11719 -0.11272 0.11257 0.11138 RFO step: Lambda0=8.808381086D-07 Lambda=-7.47331611D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07906384 RMS(Int)= 0.00251330 Iteration 2 RMS(Cart)= 0.00350336 RMS(Int)= 0.00068914 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00068913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08009 0.00001 0.00000 0.00029 0.00029 2.08038 R2 2.64180 -0.00007 0.00000 0.00216 0.00243 2.64423 R3 2.62884 0.00213 0.00000 -0.00759 -0.00740 2.62145 R4 2.08007 0.00009 0.00000 0.00044 0.00044 2.08051 R5 2.62478 0.00373 0.00000 -0.00832 -0.00826 2.61651 R6 2.12060 -0.00007 0.00000 0.00103 0.00103 2.12164 R7 2.12854 -0.00004 0.00000 -0.00089 -0.00089 2.12764 R8 2.87878 -0.00022 0.00000 0.00243 0.00267 2.88146 R9 2.81729 -0.00008 0.00000 0.00192 0.00203 2.81932 R10 2.12758 -0.00003 0.00000 0.00125 0.00125 2.12884 R11 2.12164 -0.00001 0.00000 -0.00142 -0.00142 2.12022 R12 2.81722 0.00048 0.00000 -0.00055 -0.00046 2.81676 R13 2.65528 0.00275 0.00000 -0.00780 -0.00757 2.64772 R14 2.66384 0.00026 0.00000 0.00168 0.00197 2.66581 R15 2.81713 -0.00025 0.00000 -0.00210 -0.00225 2.81488 R16 2.30676 0.00044 0.00000 0.00017 0.00017 2.30693 R17 2.81315 0.00004 0.00000 0.00377 0.00373 2.81688 R18 2.30656 -0.00008 0.00000 -0.00062 -0.00062 2.30595 R19 2.06557 0.00007 0.00000 -0.00135 -0.00135 2.06422 R20 2.66167 0.00056 0.00000 0.00071 -0.00015 2.66153 R21 4.07138 0.00063 0.00000 0.01149 0.01130 4.08268 R22 2.06503 -0.00005 0.00000 0.00140 0.00140 2.06643 R23 4.09623 0.00042 0.00000 -0.02081 -0.02093 4.07530 R24 2.08350 0.00008 0.00000 -0.00008 -0.00008 2.08342 R25 2.08301 0.00011 0.00000 0.00069 0.00069 2.08370 A1 2.09945 0.00004 0.00000 -0.00322 -0.00303 2.09642 A2 2.10702 0.00013 0.00000 0.00187 0.00215 2.10917 A3 2.06439 -0.00018 0.00000 0.00186 0.00132 2.06571 A4 2.09507 0.00056 0.00000 -0.00803 -0.00774 2.08734 A5 2.06358 -0.00043 0.00000 0.00183 0.00114 2.06472 A6 2.11181 -0.00013 0.00000 0.00555 0.00588 2.11769 A7 1.85645 0.00014 0.00000 -0.00209 -0.00242 1.85402 A8 1.92074 -0.00016 0.00000 -0.00112 -0.00069 1.92005 A9 1.92528 -0.00022 0.00000 -0.00506 -0.00433 1.92095 A10 1.90456 -0.00016 0.00000 -0.00050 0.00041 1.90497 A11 1.87247 0.00003 0.00000 0.00469 0.00535 1.87782 A12 1.97954 0.00036 0.00000 0.00390 0.00161 1.98115 A13 1.90492 0.00000 0.00000 -0.00281 -0.00193 1.90299 A14 1.91767 -0.00018 0.00000 0.00368 0.00419 1.92186 A15 1.98321 0.00016 0.00000 -0.00108 -0.00350 1.97970 A16 1.85732 0.00002 0.00000 0.00009 -0.00025 1.85706 A17 1.87782 -0.00007 0.00000 -0.00684 -0.00616 1.87166 A18 1.91823 0.00007 0.00000 0.00670 0.00748 1.92570 A19 1.88413 0.00010 0.00000 -0.00128 -0.00131 1.88282 A20 1.90514 -0.00070 0.00000 0.00201 0.00154 1.90669 A21 2.02713 0.00088 0.00000 -0.00222 -0.00199 2.02514 A22 2.35088 -0.00018 0.00000 0.00015 0.00037 2.35125 A23 1.90264 -0.00018 0.00000 0.00237 0.00207 1.90470 A24 2.02737 0.00013 0.00000 -0.00083 -0.00068 2.02670 A25 2.35314 0.00005 0.00000 -0.00152 -0.00137 2.35177 A26 2.10192 -0.00020 0.00000 0.01207 0.01183 2.11376 A27 1.86485 0.00036 0.00000 0.00306 0.00323 1.86808 A28 1.76511 -0.00030 0.00000 -0.03763 -0.03634 1.72876 A29 2.19964 -0.00014 0.00000 -0.00059 -0.00083 2.19881 A30 1.54868 -0.00008 0.00000 0.00488 0.00605 1.55473 A31 1.86964 0.00028 0.00000 0.00171 -0.00100 1.86864 A32 1.86797 0.00042 0.00000 -0.00593 -0.00592 1.86204 A33 2.10552 -0.00014 0.00000 -0.01180 -0.01225 2.09328 A34 1.73087 -0.00007 0.00000 0.04081 0.04226 1.77313 A35 2.20187 -0.00022 0.00000 -0.00062 -0.00081 2.20106 A36 1.88513 -0.00017 0.00000 0.00311 0.00034 1.88548 A37 1.54712 0.00007 0.00000 -0.00376 -0.00260 1.54452 A38 2.09739 0.00018 0.00000 -0.01113 -0.01162 2.08577 A39 1.68513 0.00014 0.00000 0.01300 0.01276 1.69790 A40 2.09224 -0.00014 0.00000 -0.00002 -0.00003 2.09221 A41 1.65506 -0.00026 0.00000 0.00193 0.00109 1.65615 A42 2.02569 -0.00001 0.00000 0.00644 0.00699 2.03268 A43 1.71672 0.00005 0.00000 -0.00337 -0.00251 1.71421 A44 2.08996 -0.00012 0.00000 0.01212 0.01154 2.10150 A45 1.68978 0.00005 0.00000 -0.01727 -0.01741 1.67236 A46 2.09604 0.00003 0.00000 -0.00057 -0.00045 2.09559 A47 1.65278 0.00002 0.00000 -0.00144 -0.00233 1.65045 A48 2.03078 0.00008 0.00000 -0.00830 -0.00777 2.02301 A49 1.71021 -0.00006 0.00000 0.01090 0.01175 1.72196 D1 -0.00954 0.00007 0.00000 0.02248 0.02257 0.01303 D2 -2.98216 0.00004 0.00000 0.02618 0.02660 -2.95556 D3 2.96522 -0.00001 0.00000 0.02608 0.02580 2.99101 D4 -0.00741 -0.00004 0.00000 0.02978 0.02983 0.02242 D5 -2.73057 -0.00009 0.00000 0.01109 0.01060 -2.71997 D6 1.81631 0.00009 0.00000 0.00328 0.00420 1.82051 D7 0.00853 -0.00002 0.00000 -0.00078 -0.00075 0.00779 D8 0.57862 -0.00001 0.00000 0.00798 0.00786 0.58648 D9 -1.15769 0.00017 0.00000 0.00017 0.00146 -1.15623 D10 -2.96547 0.00006 0.00000 -0.00389 -0.00349 -2.96895 D11 -0.59249 0.00011 0.00000 0.01170 0.01193 -0.58056 D12 1.14235 0.00015 0.00000 0.00228 0.00104 1.14339 D13 2.94629 0.00012 0.00000 0.00426 0.00399 2.95028 D14 2.71977 0.00001 0.00000 0.01681 0.01742 2.73718 D15 -1.82858 0.00005 0.00000 0.00739 0.00653 -1.82206 D16 -0.02464 0.00002 0.00000 0.00937 0.00948 -0.01517 D17 1.97566 0.00003 0.00000 0.13886 0.13924 2.11491 D18 -0.05474 0.00011 0.00000 0.13828 0.13829 0.08355 D19 -2.21189 0.00005 0.00000 0.12747 0.12781 -2.08409 D20 -0.05523 0.00004 0.00000 0.14230 0.14232 0.08710 D21 -2.08563 0.00012 0.00000 0.14172 0.14137 -1.94426 D22 2.04040 0.00006 0.00000 0.13091 0.13089 2.17129 D23 -2.14143 -0.00011 0.00000 0.13421 0.13421 -2.00723 D24 2.11135 -0.00003 0.00000 0.13363 0.13325 2.24460 D25 -0.04581 -0.00009 0.00000 0.12282 0.12277 0.07697 D26 2.75871 -0.00005 0.00000 -0.09557 -0.09607 2.66264 D27 1.00273 -0.00011 0.00000 -0.07686 -0.07642 0.92631 D28 -0.76567 -0.00007 0.00000 -0.08692 -0.08705 -0.85271 D29 -1.50936 0.00001 0.00000 -0.09807 -0.09823 -1.60759 D30 3.01784 -0.00004 0.00000 -0.07935 -0.07858 2.93926 D31 1.24945 0.00000 0.00000 -0.08941 -0.08921 1.16024 D32 0.59509 0.00006 0.00000 -0.09307 -0.09301 0.50208 D33 -1.16089 0.00000 0.00000 -0.07436 -0.07336 -1.23425 D34 -2.92929 0.00004 0.00000 -0.08441 -0.08399 -3.01327 D35 -0.52444 -0.00018 0.00000 -0.08822 -0.08818 -0.61262 D36 1.22891 -0.00014 0.00000 -0.07395 -0.07488 1.15403 D37 3.00490 -0.00022 0.00000 -0.07554 -0.07583 2.92907 D38 1.58646 -0.00013 0.00000 -0.09723 -0.09705 1.48941 D39 -2.94338 -0.00009 0.00000 -0.08296 -0.08376 -3.02713 D40 -1.16739 -0.00017 0.00000 -0.08455 -0.08470 -1.25209 D41 -2.68129 -0.00010 0.00000 -0.09739 -0.09687 -2.77817 D42 -0.92794 -0.00006 0.00000 -0.08312 -0.08358 -1.01152 D43 0.84805 -0.00014 0.00000 -0.08471 -0.08453 0.76352 D44 0.00099 0.00009 0.00000 0.02190 0.02127 0.02226 D45 -3.13418 0.00013 0.00000 0.02903 0.02809 -3.10609 D46 -0.00604 -0.00004 0.00000 -0.00212 -0.00147 -0.00751 D47 3.12854 -0.00003 0.00000 -0.00006 0.00086 3.12940 D48 -2.66498 -0.00013 0.00000 -0.06053 -0.06075 -2.72573 D49 0.00466 -0.00011 0.00000 -0.03410 -0.03384 -0.02918 D50 1.95783 0.00020 0.00000 -0.04647 -0.04837 1.90945 D51 0.46851 -0.00018 0.00000 -0.06954 -0.06939 0.39911 D52 3.13815 -0.00016 0.00000 -0.04312 -0.04248 3.09567 D53 -1.19187 0.00015 0.00000 -0.05549 -0.05702 -1.24889 D54 0.00899 -0.00002 0.00000 -0.01940 -0.01977 -0.01078 D55 2.69623 0.00005 0.00000 -0.05505 -0.05480 2.64143 D56 -1.94835 0.00006 0.00000 -0.03719 -0.03532 -1.98367 D57 -3.12372 -0.00003 0.00000 -0.02202 -0.02273 3.13673 D58 -0.43648 0.00004 0.00000 -0.05766 -0.05776 -0.49424 D59 1.20212 0.00005 0.00000 -0.03981 -0.03828 1.16385 D60 -0.00806 0.00007 0.00000 0.03159 0.03156 0.02350 D61 -2.66297 -0.00005 0.00000 0.07366 0.07339 -2.58958 D62 1.84117 0.00011 0.00000 0.07643 0.07696 1.91813 D63 2.62749 0.00009 0.00000 0.06444 0.06468 2.69217 D64 -0.02742 -0.00003 0.00000 0.10651 0.10651 0.07909 D65 -1.80646 0.00012 0.00000 0.10928 0.11008 -1.69639 D66 -1.88817 0.00014 0.00000 0.07197 0.07148 -1.81669 D67 1.74010 0.00002 0.00000 0.11404 0.11330 1.85340 D68 -0.03894 0.00018 0.00000 0.11681 0.11687 0.07793 D69 -0.91199 -0.00007 0.00000 -0.09102 -0.09094 -1.00293 D70 -3.02659 -0.00023 0.00000 -0.08220 -0.08146 -3.10805 D71 1.20996 -0.00017 0.00000 -0.08863 -0.08842 1.12155 D72 -3.02029 0.00018 0.00000 -0.10097 -0.10110 -3.12139 D73 1.14829 0.00002 0.00000 -0.09216 -0.09162 1.05667 D74 -0.89834 0.00008 0.00000 -0.09859 -0.09858 -0.99692 D75 1.03752 0.00030 0.00000 -0.10251 -0.10226 0.93526 D76 -1.07708 0.00014 0.00000 -0.09370 -0.09278 -1.16986 D77 -3.12371 0.00020 0.00000 -0.10013 -0.09974 3.05973 D78 0.97424 0.00011 0.00000 -0.09019 -0.09011 0.88412 D79 3.08161 0.00001 0.00000 -0.08096 -0.08157 3.00004 D80 -1.15129 0.00009 0.00000 -0.08794 -0.08805 -1.23935 D81 -0.96953 -0.00026 0.00000 -0.10146 -0.10158 -1.07111 D82 1.13785 -0.00037 0.00000 -0.09224 -0.09304 1.04481 D83 -3.09506 -0.00029 0.00000 -0.09922 -0.09952 3.08861 D84 3.08316 -0.00002 0.00000 -0.10001 -0.09977 2.98338 D85 -1.09266 -0.00012 0.00000 -0.09079 -0.09123 -1.18389 D86 0.95763 -0.00004 0.00000 -0.09777 -0.09771 0.85991 Item Value Threshold Converged? Maximum Force 0.003735 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.285266 0.001800 NO RMS Displacement 0.079005 0.001200 NO Predicted change in Energy=-3.192083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337257 0.168056 1.095559 2 1 0 -2.463478 0.775398 2.005043 3 6 0 -2.533037 -1.216626 1.143215 4 1 0 -2.825741 -1.692043 2.092112 5 6 0 -2.254187 -1.409012 -1.330498 6 1 0 -1.491227 -1.888169 -2.000426 7 1 0 -3.261073 -1.699581 -1.742083 8 6 0 -2.112577 0.108390 -1.380089 9 1 0 -3.085065 0.556901 -1.729632 10 1 0 -1.338809 0.399112 -2.138760 11 8 0 0.547881 -0.725768 2.362052 12 6 0 0.551306 0.328936 1.439717 13 6 0 0.200019 -1.904926 1.670232 14 6 0 0.159087 -0.189560 0.099514 15 1 0 0.454071 0.329839 -0.815041 16 6 0 -0.039055 -1.577291 0.235842 17 1 0 0.141399 -2.332750 -0.533882 18 8 0 0.873400 1.422179 1.877174 19 8 0 0.164767 -2.927431 2.335258 20 6 0 -1.795432 0.717575 -0.057179 21 1 0 -1.478793 1.773588 -0.065798 22 6 0 -2.150840 -1.971711 0.047365 23 1 0 -2.121222 -3.071721 0.117609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100890 0.000000 3 C 1.399265 2.171577 0.000000 4 H 2.166034 2.495412 1.100956 0.000000 5 C 2.894787 3.992654 2.496803 3.481529 0.000000 6 H 3.811686 4.907509 3.379174 4.309091 1.122721 7 H 3.520471 4.560990 3.014668 3.858837 1.125900 8 C 2.486538 3.468018 2.880888 3.975719 1.524802 9 H 2.948240 3.792349 3.421021 4.441929 2.171285 10 H 3.392801 4.310171 3.848135 4.948148 2.181860 11 O 3.275201 3.383672 3.349411 3.519642 4.685438 12 C 2.913438 3.099652 3.462635 3.989288 4.308752 13 C 3.326450 3.793475 2.867246 3.062438 3.908125 14 C 2.711406 3.382311 3.064589 3.890643 3.058740 15 H 3.386455 4.082094 3.892188 4.826667 3.259441 16 C 3.011158 3.813534 2.678310 3.350302 2.718188 17 H 3.879799 4.784570 3.348282 4.013760 2.688256 18 O 3.534412 3.401387 4.371019 4.840272 5.299680 19 O 4.168815 4.552764 3.409687 3.244756 4.647010 20 C 1.387209 2.168499 2.392935 3.389284 2.520748 21 H 2.159501 2.500874 3.393305 4.299005 3.511359 22 C 2.389992 3.387751 1.384599 2.171335 1.491918 23 H 3.391048 4.298822 2.159360 2.509685 2.208913 6 7 8 9 10 6 H 0.000000 7 H 1.798516 0.000000 8 C 2.181087 2.172289 0.000000 9 H 2.931214 2.263370 1.126532 0.000000 10 H 2.296523 2.873493 1.121970 1.800470 0.000000 11 O 4.953822 5.683340 4.666634 5.620090 5.008219 12 C 4.574066 5.364044 3.885385 4.829072 4.047587 13 C 4.041574 4.864690 4.325043 5.330238 4.710095 14 C 3.165210 4.167629 2.727353 3.798355 2.756827 15 H 3.179446 4.333618 2.637423 3.662447 2.229675 16 C 2.684464 3.782663 3.122859 4.206666 3.351755 17 H 2.239167 3.665715 3.428650 4.493325 3.497101 18 O 5.620112 6.319674 4.609975 5.424685 4.697687 19 O 4.756106 5.465227 5.310962 6.263011 5.774380 20 C 3.264759 3.290843 1.490563 2.118035 2.154740 21 H 4.141425 4.248453 2.214030 2.613194 2.491175 22 C 2.153025 2.123392 2.523075 3.228680 3.325558 23 H 2.506744 2.576913 3.515150 4.184279 4.213081 11 12 13 14 15 11 O 0.000000 12 C 1.401112 0.000000 13 C 1.410686 2.273033 0.000000 14 C 2.357489 1.489570 2.326222 0.000000 15 H 3.349183 2.256854 3.351909 1.092338 0.000000 16 C 2.364392 2.330567 1.490629 1.408418 2.232638 17 H 3.336773 3.338816 2.246016 2.234898 2.695588 18 O 2.225926 1.220776 3.400867 2.503602 2.935484 19 O 2.234908 3.399314 1.220254 3.534759 4.540692 20 C 3.664291 2.810501 3.720656 2.160460 2.405194 21 H 4.030960 2.911168 4.400417 2.562016 2.526210 22 C 3.767392 3.812245 2.857393 2.917969 3.581401 23 H 4.202990 4.522703 3.026584 3.675185 4.367216 16 17 18 19 20 16 C 0.000000 17 H 1.093508 0.000000 18 O 3.538837 4.522004 0.000000 19 O 2.504390 2.930215 4.430701 0.000000 20 C 2.904673 3.644591 3.370587 4.780398 0.000000 21 H 3.659538 4.439159 3.071066 5.528647 1.102496 22 C 2.156554 2.392186 4.900278 3.392623 2.714683 23 H 2.565681 2.467787 5.679698 3.188186 3.807289 21 22 23 21 H 0.000000 22 C 3.806799 0.000000 23 H 4.891152 1.102648 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 -0.809413 0.599100 1.469724 2 1 0 -0.274530 1.070502 2.308555 3 6 0 -0.889714 -0.795167 1.383044 4 1 0 -0.425682 -1.416176 2.164790 5 6 0 -2.418138 -0.652078 -0.586086 6 1 0 -2.333123 -0.935475 -1.669119 7 1 0 -3.419669 -1.031853 -0.239157 8 6 0 -2.380378 0.865167 -0.439242 9 1 0 -3.327884 1.209294 0.063633 10 1 0 -2.364288 1.350427 -1.450717 11 8 0 2.153959 -0.019704 0.219744 12 6 0 1.491013 1.126426 -0.238517 13 6 0 1.443675 -1.146102 -0.245831 14 6 0 0.282824 0.719713 -1.009024 15 1 0 -0.156378 1.380207 -1.760058 16 6 0 0.262949 -0.688374 -1.032180 17 1 0 -0.132604 -1.314178 -1.836956 18 8 0 2.006510 2.194818 0.049748 19 8 0 1.903215 -2.234670 0.058905 20 6 0 -1.239611 1.352398 0.387217 21 1 0 -1.039484 2.436189 0.358141 22 6 0 -1.369450 -1.353400 0.210293 23 1 0 -1.278370 -2.438581 0.037320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2624232 0.8579823 0.6509951 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 468.8428828620 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 -0.023783 0.000004 0.008331 Ang= -2.89 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) = -0.510546990197E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.003043242 -0.001495519 0.004906214 2 1 -0.000051707 -0.000025311 0.000053868 3 6 -0.001968324 0.005783984 0.007403923 4 1 0.000065325 -0.000925180 -0.000275526 5 6 -0.000041527 0.000996727 -0.000126528 6 1 0.000111980 0.000192858 0.000267333 7 1 -0.000107703 0.000309339 0.000212775 8 6 -0.000460442 -0.001193357 -0.000651011 9 1 0.000114000 -0.000115492 -0.000109877 10 1 0.000172863 -0.000348993 0.000135716 11 8 -0.000321102 -0.005969884 0.002528233 12 6 -0.000045500 0.004608742 -0.003558503 13 6 -0.000453454 -0.001340646 0.000774985 14 6 -0.000609182 -0.000725672 0.000190896 15 1 0.000605332 0.000441040 0.000300426 16 6 0.003695974 -0.000452512 0.000491625 17 1 -0.000932444 0.000146969 -0.000284748 18 8 -0.000140136 0.001848203 -0.000413470 19 8 0.000320470 -0.000105661 0.000094639 20 6 0.000891357 0.003080094 -0.004483041 21 1 0.000529566 -0.000025696 -0.000481903 22 6 0.001560107 -0.004520925 -0.006997982 23 1 0.000107788 -0.000163107 0.000021957 ------------------------------------------------------------------- Cartesian Forces: Max 0.007403923 RMS 0.002200211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008280007 RMS 0.001072981 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 10 11 13 15 16 18 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07946 0.00128 0.00394 0.00525 0.00853 Eigenvalues --- 0.01136 0.01158 0.01268 0.01860 0.01983 Eigenvalues --- 0.02191 0.02592 0.02688 0.02994 0.03288 Eigenvalues --- 0.03549 0.03835 0.03878 0.04085 0.04150 Eigenvalues --- 0.04416 0.04543 0.04720 0.04987 0.06083 Eigenvalues --- 0.06564 0.06685 0.07456 0.07966 0.08149 Eigenvalues --- 0.08596 0.09642 0.09756 0.10567 0.11045 Eigenvalues --- 0.12368 0.13304 0.16013 0.16698 0.26351 Eigenvalues --- 0.29789 0.30667 0.34471 0.36093 0.38178 Eigenvalues --- 0.39343 0.40062 0.40127 0.40257 0.40725 Eigenvalues --- 0.40948 0.41382 0.41509 0.43836 0.45402 Eigenvalues --- 0.45686 0.50265 0.52787 0.57924 0.64637 Eigenvalues --- 0.77347 0.95945 1.02064 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.58852 0.57357 -0.15430 0.13679 -0.13627 D11 D14 D35 D58 D48 1 0.12181 0.11444 0.11422 0.11377 -0.11361 RFO step: Lambda0=5.823810345D-06 Lambda=-8.04974116D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03406628 RMS(Int)= 0.00044495 Iteration 2 RMS(Cart)= 0.00062000 RMS(Int)= 0.00013566 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08038 0.00004 0.00000 -0.00061 -0.00061 2.07977 R2 2.64423 -0.00047 0.00000 -0.00349 -0.00353 2.64069 R3 2.62145 0.00604 0.00000 0.01339 0.01339 2.63484 R4 2.08051 0.00014 0.00000 -0.00057 -0.00057 2.07994 R5 2.61651 0.00828 0.00000 0.01748 0.01744 2.63395 R6 2.12164 -0.00017 0.00000 -0.00020 -0.00020 2.12144 R7 2.12764 -0.00006 0.00000 0.00029 0.00029 2.12793 R8 2.88146 -0.00099 0.00000 -0.00498 -0.00487 2.87659 R9 2.81932 -0.00010 0.00000 -0.00316 -0.00311 2.81620 R10 2.12884 -0.00011 0.00000 -0.00055 -0.00055 2.12829 R11 2.12022 -0.00006 0.00000 0.00053 0.00053 2.12075 R12 2.81676 0.00079 0.00000 0.00000 0.00005 2.81681 R13 2.64772 0.00654 0.00000 0.01691 0.01692 2.66464 R14 2.66581 -0.00031 0.00000 -0.00366 -0.00363 2.66218 R15 2.81488 -0.00071 0.00000 -0.00082 -0.00084 2.81404 R16 2.30693 0.00147 0.00000 -0.00040 -0.00040 2.30654 R17 2.81688 0.00055 0.00000 -0.00273 -0.00272 2.81416 R18 2.30595 0.00013 0.00000 0.00066 0.00066 2.30660 R19 2.06422 0.00012 0.00000 0.00119 0.00119 2.06541 R20 2.66153 0.00128 0.00000 0.00031 0.00022 2.66174 R21 4.08268 0.00124 0.00000 0.00037 0.00033 4.08300 R22 2.06643 -0.00005 0.00000 -0.00103 -0.00103 2.06540 R23 4.07530 0.00125 0.00000 0.01822 0.01822 4.09352 R24 2.08342 0.00013 0.00000 -0.00027 -0.00027 2.08315 R25 2.08370 0.00017 0.00000 -0.00075 -0.00075 2.08296 A1 2.09642 0.00033 0.00000 0.00357 0.00356 2.09999 A2 2.10917 0.00047 0.00000 -0.00126 -0.00123 2.10795 A3 2.06571 -0.00083 0.00000 -0.00307 -0.00312 2.06259 A4 2.08734 0.00139 0.00000 0.01369 0.01373 2.10107 A5 2.06472 -0.00075 0.00000 -0.00099 -0.00110 2.06362 A6 2.11769 -0.00061 0.00000 -0.01190 -0.01187 2.10583 A7 1.85402 0.00031 0.00000 0.00333 0.00327 1.85730 A8 1.92005 -0.00031 0.00000 -0.00159 -0.00154 1.91850 A9 1.92095 -0.00048 0.00000 -0.00193 -0.00182 1.91913 A10 1.90497 -0.00035 0.00000 -0.00169 -0.00153 1.90344 A11 1.87782 -0.00003 0.00000 -0.00057 -0.00046 1.87736 A12 1.98115 0.00084 0.00000 0.00254 0.00221 1.98336 A13 1.90299 0.00006 0.00000 0.00055 0.00069 1.90369 A14 1.92186 -0.00057 0.00000 -0.00330 -0.00325 1.91861 A15 1.97970 0.00049 0.00000 0.00214 0.00179 1.98149 A16 1.85706 0.00015 0.00000 0.00144 0.00139 1.85845 A17 1.87166 -0.00017 0.00000 0.00184 0.00193 1.87359 A18 1.92570 0.00004 0.00000 -0.00249 -0.00237 1.92333 A19 1.88282 0.00051 0.00000 0.00155 0.00152 1.88434 A20 1.90669 -0.00158 0.00000 -0.00443 -0.00451 1.90218 A21 2.02514 0.00209 0.00000 0.00389 0.00393 2.02907 A22 2.35125 -0.00051 0.00000 0.00059 0.00063 2.35188 A23 1.90470 -0.00064 0.00000 -0.00195 -0.00197 1.90273 A24 2.02670 0.00020 0.00000 0.00153 0.00154 2.02824 A25 2.35177 0.00044 0.00000 0.00042 0.00043 2.35220 A26 2.11376 -0.00027 0.00000 -0.00823 -0.00825 2.10550 A27 1.86808 0.00054 0.00000 -0.00048 -0.00044 1.86765 A28 1.72876 -0.00056 0.00000 0.01242 0.01258 1.74134 A29 2.19881 -0.00031 0.00000 0.00153 0.00141 2.20022 A30 1.55473 -0.00026 0.00000 -0.00704 -0.00679 1.54794 A31 1.86864 0.00084 0.00000 0.01054 0.01003 1.87867 A32 1.86204 0.00116 0.00000 0.00578 0.00574 1.86778 A33 2.09328 -0.00037 0.00000 0.00736 0.00719 2.10047 A34 1.77313 -0.00023 0.00000 -0.01805 -0.01773 1.75540 A35 2.20106 -0.00048 0.00000 0.00078 0.00062 2.20168 A36 1.88548 -0.00069 0.00000 -0.00872 -0.00923 1.87624 A37 1.54452 0.00020 0.00000 -0.00059 -0.00037 1.54415 A38 2.08577 0.00042 0.00000 0.00415 0.00410 2.08987 A39 1.69790 0.00042 0.00000 -0.00472 -0.00475 1.69315 A40 2.09221 -0.00027 0.00000 0.00069 0.00063 2.09284 A41 1.65615 -0.00072 0.00000 0.00127 0.00107 1.65722 A42 2.03268 -0.00005 0.00000 -0.00285 -0.00274 2.02994 A43 1.71421 0.00007 0.00000 -0.00136 -0.00117 1.71304 A44 2.10150 -0.00020 0.00000 -0.00507 -0.00513 2.09638 A45 1.67236 0.00037 0.00000 0.01071 0.01071 1.68307 A46 2.09559 0.00002 0.00000 -0.00057 -0.00058 2.09501 A47 1.65045 -0.00010 0.00000 0.00164 0.00142 1.65187 A48 2.02301 0.00015 0.00000 0.00512 0.00522 2.02823 A49 1.72196 -0.00022 0.00000 -0.01147 -0.01129 1.71067 D1 0.01303 0.00005 0.00000 -0.00725 -0.00717 0.00586 D2 -2.95556 -0.00001 0.00000 -0.01110 -0.01096 -2.96652 D3 2.99101 -0.00010 0.00000 -0.01258 -0.01258 2.97844 D4 0.02242 -0.00016 0.00000 -0.01642 -0.01636 0.00606 D5 -2.71997 -0.00022 0.00000 -0.00098 -0.00103 -2.72100 D6 1.82051 0.00027 0.00000 -0.00060 -0.00037 1.82014 D7 0.00779 0.00000 0.00000 0.00377 0.00380 0.01159 D8 0.58648 -0.00006 0.00000 0.00391 0.00393 0.59041 D9 -1.15623 0.00044 0.00000 0.00429 0.00460 -1.15164 D10 -2.96895 0.00017 0.00000 0.00866 0.00877 -2.96019 D11 -0.58056 0.00025 0.00000 -0.00195 -0.00190 -0.58246 D12 1.14339 0.00033 0.00000 0.00552 0.00524 1.14863 D13 2.95028 0.00030 0.00000 -0.00153 -0.00160 2.94868 D14 2.73718 -0.00002 0.00000 -0.00854 -0.00836 2.72883 D15 -1.82206 0.00006 0.00000 -0.00107 -0.00122 -1.82328 D16 -0.01517 0.00003 0.00000 -0.00812 -0.00806 -0.02323 D17 2.11491 -0.00014 0.00000 -0.04650 -0.04644 2.06847 D18 0.08355 -0.00003 0.00000 -0.04667 -0.04667 0.03688 D19 -2.08409 0.00000 0.00000 -0.04242 -0.04236 -2.12645 D20 0.08710 -0.00014 0.00000 -0.04863 -0.04863 0.03847 D21 -1.94426 -0.00003 0.00000 -0.04881 -0.04886 -1.99312 D22 2.17129 0.00000 0.00000 -0.04456 -0.04455 2.12674 D23 -2.00723 -0.00041 0.00000 -0.04838 -0.04841 -2.05563 D24 2.24460 -0.00029 0.00000 -0.04856 -0.04864 2.19596 D25 0.07697 -0.00027 0.00000 -0.04431 -0.04433 0.03264 D26 2.66264 0.00009 0.00000 0.03280 0.03271 2.69535 D27 0.92631 -0.00026 0.00000 0.02015 0.02024 0.94655 D28 -0.85271 0.00002 0.00000 0.03129 0.03129 -0.82143 D29 -1.60759 0.00019 0.00000 0.03542 0.03538 -1.57221 D30 2.93926 -0.00016 0.00000 0.02277 0.02291 2.96218 D31 1.16024 0.00012 0.00000 0.03392 0.03396 1.19420 D32 0.50208 0.00025 0.00000 0.03450 0.03452 0.53660 D33 -1.23425 -0.00009 0.00000 0.02185 0.02206 -1.21220 D34 -3.01327 0.00018 0.00000 0.03300 0.03310 -2.98017 D35 -0.61262 -0.00034 0.00000 0.02695 0.02693 -0.58569 D36 1.15403 -0.00019 0.00000 0.02303 0.02284 1.17687 D37 2.92907 -0.00050 0.00000 0.02161 0.02156 2.95063 D38 1.48941 -0.00008 0.00000 0.03021 0.03023 1.51964 D39 -3.02713 0.00006 0.00000 0.02629 0.02615 -3.00098 D40 -1.25209 -0.00024 0.00000 0.02487 0.02486 -1.22723 D41 -2.77817 0.00002 0.00000 0.03165 0.03172 -2.74645 D42 -1.01152 0.00017 0.00000 0.02773 0.02763 -0.98389 D43 0.76352 -0.00014 0.00000 0.02631 0.02635 0.78987 D44 0.02226 -0.00004 0.00000 -0.01227 -0.01240 0.00986 D45 -3.10609 0.00005 0.00000 -0.01588 -0.01608 -3.12218 D46 -0.00751 0.00009 0.00000 0.00476 0.00490 -0.00260 D47 3.12940 0.00009 0.00000 0.00539 0.00557 3.13497 D48 -2.72573 0.00013 0.00000 0.02927 0.02917 -2.69656 D49 -0.02918 -0.00001 0.00000 0.01551 0.01552 -0.01365 D50 1.90945 0.00084 0.00000 0.03165 0.03126 1.94071 D51 0.39911 0.00004 0.00000 0.03384 0.03385 0.43297 D52 3.09567 -0.00010 0.00000 0.02009 0.02020 3.11587 D53 -1.24889 0.00075 0.00000 0.03623 0.03594 -1.21295 D54 -0.01078 -0.00011 0.00000 0.00489 0.00479 -0.00599 D55 2.64143 0.00033 0.00000 0.02949 0.02955 2.67098 D56 -1.98367 0.00034 0.00000 0.01992 0.02025 -1.96342 D57 3.13673 -0.00010 0.00000 0.00410 0.00395 3.14068 D58 -0.49424 0.00034 0.00000 0.02870 0.02871 -0.46553 D59 1.16385 0.00034 0.00000 0.01913 0.01941 1.18326 D60 0.02350 0.00012 0.00000 -0.01186 -0.01188 0.01162 D61 -2.58958 -0.00044 0.00000 -0.04096 -0.04102 -2.63061 D62 1.91813 0.00008 0.00000 -0.03347 -0.03335 1.88478 D63 2.69217 0.00000 0.00000 -0.02972 -0.02970 2.66247 D64 0.07909 -0.00056 0.00000 -0.05883 -0.05885 0.02024 D65 -1.69639 -0.00004 0.00000 -0.05134 -0.05117 -1.74756 D66 -1.81669 0.00018 0.00000 -0.02983 -0.02993 -1.84662 D67 1.85340 -0.00038 0.00000 -0.05894 -0.05907 1.79433 D68 0.07793 0.00015 0.00000 -0.05145 -0.05140 0.02654 D69 -1.00293 0.00022 0.00000 0.03870 0.03871 -0.96422 D70 -3.10805 -0.00013 0.00000 0.03503 0.03513 -3.07292 D71 1.12155 0.00006 0.00000 0.03792 0.03792 1.15946 D72 -3.12139 0.00059 0.00000 0.04734 0.04736 -3.07403 D73 1.05667 0.00023 0.00000 0.04366 0.04378 1.10046 D74 -0.99692 0.00042 0.00000 0.04655 0.04657 -0.95035 D75 0.93526 0.00084 0.00000 0.04607 0.04626 0.98152 D76 -1.16986 0.00048 0.00000 0.04239 0.04269 -1.12718 D77 3.05973 0.00067 0.00000 0.04529 0.04547 3.10520 D78 0.88412 0.00050 0.00000 0.03959 0.03959 0.92371 D79 3.00004 0.00034 0.00000 0.03637 0.03632 3.03635 D80 -1.23935 0.00044 0.00000 0.04004 0.04008 -1.19927 D81 -1.07111 -0.00044 0.00000 0.04409 0.04392 -1.02719 D82 1.04481 -0.00060 0.00000 0.04087 0.04064 1.08545 D83 3.08861 -0.00051 0.00000 0.04455 0.04441 3.13301 D84 2.98338 0.00015 0.00000 0.04538 0.04537 3.02875 D85 -1.18389 -0.00001 0.00000 0.04217 0.04209 -1.14179 D86 0.85991 0.00008 0.00000 0.04584 0.04586 0.90577 Item Value Threshold Converged? Maximum Force 0.008280 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.119593 0.001800 NO RMS Displacement 0.034071 0.001200 NO Predicted change in Energy=-4.376806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346747 0.192406 1.088378 2 1 0 -2.480025 0.817382 1.984417 3 6 0 -2.528497 -1.191268 1.159964 4 1 0 -2.811708 -1.667052 2.111208 5 6 0 -2.271582 -1.418487 -1.315986 6 1 0 -1.533140 -1.921601 -1.995581 7 1 0 -3.294465 -1.693552 -1.698140 8 6 0 -2.101810 0.092273 -1.393136 9 1 0 -3.057116 0.550976 -1.774451 10 1 0 -1.304660 0.349978 -2.139853 11 8 0 0.550280 -0.770474 2.364696 12 6 0 0.528286 0.319536 1.470449 13 6 0 0.223364 -1.933571 1.640159 14 6 0 0.156668 -0.173076 0.115192 15 1 0 0.467577 0.371508 -0.779986 16 6 0 -0.021816 -1.566475 0.217904 17 1 0 0.142677 -2.297869 -0.577440 18 8 0 0.812964 1.409412 1.940460 19 8 0 0.205638 -2.976466 2.274132 20 6 0 -1.798948 0.725033 -0.077936 21 1 0 -1.483958 1.781082 -0.104858 22 6 0 -2.145699 -1.964182 0.065057 23 1 0 -2.103144 -3.062124 0.152652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100566 0.000000 3 C 1.397395 2.171808 0.000000 4 H 2.172546 2.509682 1.100656 0.000000 5 C 2.895097 3.991894 2.499592 3.478387 0.000000 6 H 3.826458 4.923313 3.388449 4.308741 1.122618 7 H 3.495667 4.530931 3.001292 3.839908 1.126051 8 C 2.495582 3.475154 2.889266 3.984922 1.522225 9 H 2.971361 3.812231 3.453353 4.480873 2.169341 10 H 3.395917 4.313880 3.842136 4.940762 2.177422 11 O 3.308911 3.442186 3.332764 3.488707 4.682974 12 C 2.903094 3.092240 3.423865 3.938612 4.315577 13 C 3.380786 3.872282 2.890388 3.082951 3.902418 14 C 2.710674 3.380409 3.055876 3.876507 3.081512 15 H 3.382791 4.065597 3.896426 4.823737 3.315776 16 C 3.042481 3.853068 2.704017 3.373161 2.726933 17 H 3.895336 4.811077 3.373174 4.044150 2.673464 18 O 3.491550 3.346074 4.305587 4.757314 5.302441 19 O 4.238211 4.657253 3.450188 3.293249 4.631724 20 C 1.394296 2.173866 2.395172 3.397073 2.520085 21 H 2.166128 2.507178 3.394953 4.308538 3.510616 22 C 2.395512 3.396000 1.393826 2.172232 1.490271 23 H 3.395128 4.306736 2.166957 2.506837 2.210614 6 7 8 9 10 6 H 0.000000 7 H 1.800762 0.000000 8 C 2.177616 2.169014 0.000000 9 H 2.912909 2.258332 1.126241 0.000000 10 H 2.287595 2.886252 1.122251 1.801395 0.000000 11 O 4.967670 5.669284 4.679660 5.647307 4.998718 12 C 4.613625 5.357789 3.894762 4.841286 4.049062 13 C 4.037828 4.855613 4.325663 5.347344 4.673109 14 C 3.219962 4.184536 2.728771 3.797817 2.737571 15 H 3.277025 4.388672 2.656252 3.666692 2.233948 16 C 2.703651 3.794417 3.110188 4.203109 3.298105 17 H 2.227345 3.665394 3.378736 4.448307 3.398090 18 O 5.665004 6.303870 4.619917 5.432772 4.717594 19 O 4.729328 5.447526 5.309457 6.283267 5.729703 20 C 3.279129 3.272795 1.490591 2.119304 2.153251 21 H 4.157778 4.229606 2.212121 2.602985 2.494276 22 C 2.150179 2.121737 2.521360 3.246612 3.305195 23 H 2.498120 2.591846 3.512789 4.204555 4.187553 11 12 13 14 15 11 O 0.000000 12 C 1.410065 0.000000 13 C 1.408766 2.279971 0.000000 14 C 2.360526 1.489123 2.330089 0.000000 15 H 3.346638 2.251853 3.351139 1.092968 0.000000 16 C 2.360006 2.329918 1.489189 1.408533 2.234070 17 H 3.339946 3.345647 2.248770 2.234878 2.696695 18 O 2.236265 1.220566 3.407835 2.503317 2.932126 19 O 2.234588 3.407879 1.220601 3.538703 4.539293 20 C 3.704304 2.824525 3.756298 2.160633 2.398956 21 H 4.092342 2.943949 4.445074 2.561018 2.500236 22 C 3.739196 3.786910 2.845057 2.917442 3.605379 23 H 4.145535 4.482927 2.983111 3.668072 4.389562 16 17 18 19 20 16 C 0.000000 17 H 1.092962 0.000000 18 O 3.538356 4.531340 0.000000 19 O 2.503575 2.931880 4.440283 0.000000 20 C 2.914914 3.627306 3.371111 4.822000 0.000000 21 H 3.667175 4.416686 3.097954 5.581093 1.102354 22 C 2.166198 2.400169 4.863329 3.381349 2.715246 23 H 2.563816 2.482102 5.629794 3.136637 3.806345 21 22 23 21 H 0.000000 22 C 3.807069 0.000000 23 H 4.889412 1.102253 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 -0.836252 0.665260 1.451329 2 1 0 -0.327310 1.194664 2.271057 3 6 0 -0.861947 -0.731596 1.422275 4 1 0 -0.378476 -1.314003 2.221338 5 6 0 -2.405634 -0.727068 -0.543678 6 1 0 -2.336595 -1.073632 -1.609229 7 1 0 -3.391327 -1.103101 -0.149978 8 6 0 -2.397290 0.794239 -0.491467 9 1 0 -3.362675 1.152120 -0.034990 10 1 0 -2.362941 1.212517 -1.532290 11 8 0 2.158844 -0.006389 0.215539 12 6 0 1.474181 1.138403 -0.241593 13 6 0 1.463203 -1.141539 -0.245048 14 6 0 0.278659 0.709704 -1.019046 15 1 0 -0.148452 1.359314 -1.787266 16 6 0 0.277483 -0.698788 -1.029730 17 1 0 -0.134528 -1.337198 -1.815381 18 8 0 1.964173 2.215727 0.056842 19 8 0 1.935321 -2.224459 0.061962 20 6 0 -1.284237 1.355560 0.325781 21 1 0 -1.119661 2.442639 0.246043 22 6 0 -1.326849 -1.358728 0.267578 23 1 0 -1.192638 -2.445025 0.137554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573219 0.8570241 0.6502963 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 468.5117006432 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.012274 0.000435 -0.007883 Ang= 1.67 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) = -0.514671034856E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 0.000443875 -0.000021482 -0.001029604 2 1 -0.000050955 0.000040904 -0.000092579 3 6 0.000416217 -0.000395609 -0.000911463 4 1 0.000036818 0.000078094 -0.000002626 5 6 -0.000115606 -0.000503417 -0.000110850 6 1 -0.000061614 -0.000045751 -0.000106202 7 1 -0.000043752 -0.000046795 0.000085303 8 6 -0.000020606 0.000368510 0.000188978 9 1 0.000042323 0.000040042 -0.000108757 10 1 0.000065701 0.000086618 0.000054341 11 8 -0.000036016 0.000852793 -0.000425972 12 6 -0.000074214 -0.000572142 0.000324279 13 6 -0.000242320 0.000148842 0.000137660 14 6 -0.000090310 -0.000167171 0.000162124 15 1 0.000194008 0.000047678 0.000134186 16 6 0.000088048 -0.000185159 -0.000262630 17 1 -0.000282986 0.000024442 -0.000111907 18 8 -0.000149920 -0.000293326 0.000051848 19 8 0.000264492 -0.000029710 -0.000072636 20 6 -0.000750337 -0.000247727 0.001030512 21 1 0.000209938 -0.000091717 -0.000024525 22 6 0.000329525 0.000907297 0.000973137 23 1 -0.000172307 0.000004787 0.000117383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030512 RMS 0.000352410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001222362 RMS 0.000176787 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 9 10 15 16 18 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07923 -0.00055 0.00380 0.00599 0.00941 Eigenvalues --- 0.01075 0.01165 0.01240 0.01869 0.01987 Eigenvalues --- 0.02203 0.02588 0.02681 0.02990 0.03281 Eigenvalues --- 0.03507 0.03822 0.03889 0.04091 0.04142 Eigenvalues --- 0.04415 0.04553 0.04735 0.04996 0.06095 Eigenvalues --- 0.06558 0.06701 0.07449 0.07888 0.08181 Eigenvalues --- 0.08620 0.09657 0.09765 0.10575 0.11068 Eigenvalues --- 0.12396 0.13351 0.16020 0.16847 0.26293 Eigenvalues --- 0.29850 0.31099 0.34589 0.36428 0.38741 Eigenvalues --- 0.39430 0.40070 0.40133 0.40280 0.40775 Eigenvalues --- 0.40991 0.41387 0.41654 0.44008 0.45443 Eigenvalues --- 0.45802 0.50350 0.52904 0.58118 0.64876 Eigenvalues --- 0.77620 0.96028 1.02074 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.58715 0.57235 -0.15181 -0.13868 0.13847 D11 D35 D14 D48 D58 1 0.12161 0.11665 0.11542 -0.11425 0.11217 RFO step: Lambda0=2.732576661D-07 Lambda=-6.68735922D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06645381 RMS(Int)= 0.00232775 Iteration 2 RMS(Cart)= 0.00286700 RMS(Int)= 0.00052376 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00052375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07977 -0.00005 0.00000 0.00117 0.00117 2.08094 R2 2.64069 -0.00021 0.00000 -0.00354 -0.00305 2.63764 R3 2.63484 -0.00122 0.00000 -0.01776 -0.01768 2.61716 R4 2.07994 -0.00005 0.00000 0.00031 0.00031 2.08025 R5 2.63395 -0.00110 0.00000 -0.01309 -0.01270 2.62125 R6 2.12144 0.00004 0.00000 -0.00109 -0.00109 2.12035 R7 2.12793 0.00002 0.00000 0.00053 0.00053 2.12846 R8 2.87659 0.00039 0.00000 0.00620 0.00613 2.88272 R9 2.81620 0.00001 0.00000 0.00312 0.00316 2.81936 R10 2.12829 0.00002 0.00000 -0.00269 -0.00269 2.12560 R11 2.12075 0.00003 0.00000 0.00259 0.00259 2.12334 R12 2.81681 -0.00013 0.00000 0.00167 0.00157 2.81838 R13 2.66464 -0.00093 0.00000 -0.01247 -0.01224 2.65240 R14 2.66218 0.00001 0.00000 0.00119 0.00151 2.66369 R15 2.81404 -0.00012 0.00000 -0.00028 -0.00045 2.81359 R16 2.30654 -0.00028 0.00000 -0.00037 -0.00037 2.30617 R17 2.81416 0.00004 0.00000 0.00282 0.00278 2.81694 R18 2.30660 -0.00002 0.00000 0.00005 0.00005 2.30665 R19 2.06541 -0.00003 0.00000 -0.00050 -0.00050 2.06492 R20 2.66174 -0.00018 0.00000 0.00230 0.00154 2.66328 R21 4.08300 -0.00008 0.00000 0.02074 0.02059 4.10360 R22 2.06540 0.00002 0.00000 0.00028 0.00028 2.06568 R23 4.09352 -0.00028 0.00000 -0.04161 -0.04171 4.05181 R24 2.08315 -0.00003 0.00000 0.00037 0.00037 2.08351 R25 2.08296 0.00000 0.00000 0.00093 0.00093 2.08388 A1 2.09999 -0.00004 0.00000 -0.00142 -0.00120 2.09879 A2 2.10795 -0.00016 0.00000 -0.00941 -0.00920 2.09874 A3 2.06259 0.00019 0.00000 0.00631 0.00547 2.06806 A4 2.10107 -0.00014 0.00000 -0.00425 -0.00408 2.09699 A5 2.06362 0.00015 0.00000 0.00201 0.00162 2.06524 A6 2.10583 -0.00001 0.00000 0.00200 0.00222 2.10804 A7 1.85730 -0.00005 0.00000 -0.00108 -0.00148 1.85582 A8 1.91850 0.00012 0.00000 0.00043 0.00123 1.91973 A9 1.91913 0.00007 0.00000 0.00706 0.00801 1.92714 A10 1.90344 0.00008 0.00000 0.00319 0.00396 1.90740 A11 1.87736 0.00005 0.00000 -0.00456 -0.00387 1.87349 A12 1.98336 -0.00024 0.00000 -0.00495 -0.00763 1.97574 A13 1.90369 0.00004 0.00000 0.00685 0.00756 1.91125 A14 1.91861 0.00008 0.00000 -0.00774 -0.00694 1.91167 A15 1.98149 -0.00008 0.00000 0.00453 0.00161 1.98310 A16 1.85845 -0.00004 0.00000 -0.00083 -0.00117 1.85727 A17 1.87359 0.00001 0.00000 0.01248 0.01335 1.88694 A18 1.92333 -0.00001 0.00000 -0.01482 -0.01405 1.90928 A19 1.88434 -0.00001 0.00000 0.00152 0.00126 1.88560 A20 1.90218 0.00022 0.00000 0.00154 0.00081 1.90299 A21 2.02907 -0.00028 0.00000 -0.00608 -0.00589 2.02318 A22 2.35188 0.00007 0.00000 0.00481 0.00501 2.35689 A23 1.90273 0.00000 0.00000 0.00104 0.00062 1.90335 A24 2.02824 0.00001 0.00000 -0.00076 -0.00055 2.02769 A25 2.35220 -0.00001 0.00000 -0.00026 -0.00006 2.35215 A26 2.10550 -0.00005 0.00000 -0.01035 -0.01028 2.09522 A27 1.86765 -0.00001 0.00000 0.00222 0.00212 1.86977 A28 1.74134 -0.00008 0.00000 0.01872 0.01964 1.76098 A29 2.20022 0.00009 0.00000 0.00441 0.00450 2.20472 A30 1.54794 0.00004 0.00000 -0.00332 -0.00286 1.54508 A31 1.87867 -0.00002 0.00000 -0.00726 -0.00868 1.86998 A32 1.86778 -0.00020 0.00000 -0.00560 -0.00556 1.86222 A33 2.10047 0.00010 0.00000 0.01466 0.01483 2.11529 A34 1.75540 0.00003 0.00000 -0.02364 -0.02296 1.73243 A35 2.20168 0.00011 0.00000 -0.01120 -0.01133 2.19035 A36 1.87624 -0.00004 0.00000 0.01020 0.00887 1.88512 A37 1.54415 0.00001 0.00000 0.01619 0.01682 1.56097 A38 2.08987 -0.00002 0.00000 0.02211 0.02071 2.11058 A39 1.69315 -0.00012 0.00000 -0.03151 -0.03114 1.66201 A40 2.09284 0.00009 0.00000 -0.00222 -0.00180 2.09104 A41 1.65722 0.00012 0.00000 -0.02141 -0.02160 1.63563 A42 2.02994 -0.00004 0.00000 -0.01021 -0.00953 2.02041 A43 1.71304 -0.00006 0.00000 0.02946 0.02965 1.74269 A44 2.09638 -0.00001 0.00000 -0.01119 -0.01213 2.08424 A45 1.68307 -0.00008 0.00000 0.00937 0.00955 1.69262 A46 2.09501 0.00000 0.00000 -0.00493 -0.00487 2.09015 A47 1.65187 0.00017 0.00000 0.01752 0.01720 1.66907 A48 2.02823 -0.00002 0.00000 0.00487 0.00525 2.03348 A49 1.71067 0.00000 0.00000 0.00290 0.00310 1.71377 D1 0.00586 0.00001 0.00000 0.02968 0.02964 0.03550 D2 -2.96652 0.00000 0.00000 0.03104 0.03103 -2.93549 D3 2.97844 -0.00002 0.00000 -0.00104 -0.00128 2.97716 D4 0.00606 -0.00003 0.00000 0.00032 0.00011 0.00617 D5 -2.72100 0.00006 0.00000 -0.07916 -0.07974 -2.80074 D6 1.82014 0.00000 0.00000 -0.04005 -0.03950 1.78063 D7 0.01159 0.00012 0.00000 -0.05474 -0.05479 -0.04320 D8 0.59041 0.00008 0.00000 -0.04911 -0.04963 0.54078 D9 -1.15164 0.00002 0.00000 -0.01000 -0.00940 -1.16103 D10 -2.96019 0.00014 0.00000 -0.02469 -0.02469 -2.98487 D11 -0.58246 -0.00007 0.00000 -0.02335 -0.02312 -0.60558 D12 1.14863 0.00008 0.00000 0.00058 0.00014 1.14876 D13 2.94868 0.00003 0.00000 0.00858 0.00845 2.95713 D14 2.72883 -0.00007 0.00000 -0.02135 -0.02109 2.70774 D15 -1.82328 0.00008 0.00000 0.00258 0.00217 -1.82111 D16 -0.02323 0.00003 0.00000 0.01058 0.01049 -0.01274 D17 2.06847 -0.00004 0.00000 -0.16716 -0.16674 1.90173 D18 0.03688 -0.00006 0.00000 -0.16572 -0.16572 -0.12884 D19 -2.12645 -0.00005 0.00000 -0.14362 -0.14327 -2.26972 D20 0.03847 -0.00008 0.00000 -0.16793 -0.16794 -0.12947 D21 -1.99312 -0.00011 0.00000 -0.16650 -0.16692 -2.16004 D22 2.12674 -0.00010 0.00000 -0.14440 -0.14448 1.98226 D23 -2.05563 -0.00004 0.00000 -0.16116 -0.16085 -2.21648 D24 2.19596 -0.00006 0.00000 -0.15973 -0.15983 2.03614 D25 0.03264 -0.00005 0.00000 -0.13763 -0.13738 -0.10474 D26 2.69535 0.00002 0.00000 0.09753 0.09719 2.79254 D27 0.94655 0.00001 0.00000 0.07807 0.07814 1.02469 D28 -0.82143 -0.00007 0.00000 0.06483 0.06459 -0.75684 D29 -1.57221 0.00002 0.00000 0.09743 0.09748 -1.47473 D30 2.96218 0.00001 0.00000 0.07796 0.07843 3.04060 D31 1.19420 -0.00007 0.00000 0.06472 0.06487 1.25908 D32 0.53660 0.00000 0.00000 0.09515 0.09501 0.63162 D33 -1.21220 -0.00001 0.00000 0.07568 0.07596 -1.13624 D34 -2.98017 -0.00010 0.00000 0.06244 0.06241 -2.91776 D35 -0.58569 0.00006 0.00000 0.12311 0.12337 -0.46232 D36 1.17687 -0.00001 0.00000 0.07786 0.07743 1.25430 D37 2.95063 -0.00002 0.00000 0.09807 0.09798 3.04860 D38 1.51964 0.00007 0.00000 0.14315 0.14335 1.66299 D39 -3.00098 0.00000 0.00000 0.09790 0.09741 -2.90357 D40 -1.22723 -0.00002 0.00000 0.11811 0.11796 -1.10927 D41 -2.74645 0.00002 0.00000 0.14138 0.14193 -2.60452 D42 -0.98389 -0.00005 0.00000 0.09613 0.09599 -0.88790 D43 0.78987 -0.00006 0.00000 0.11634 0.11654 0.90641 D44 0.00986 -0.00004 0.00000 -0.04740 -0.04763 -0.03777 D45 -3.12218 -0.00005 0.00000 -0.07159 -0.07176 3.08925 D46 -0.00260 -0.00002 0.00000 0.02551 0.02574 0.02314 D47 3.13497 -0.00004 0.00000 0.02796 0.02829 -3.11992 D48 -2.69656 0.00000 0.00000 0.05744 0.05746 -2.63910 D49 -0.01365 0.00008 0.00000 0.05200 0.05225 0.03860 D50 1.94071 0.00002 0.00000 0.05225 0.05138 1.99209 D51 0.43297 0.00002 0.00000 0.08790 0.08808 0.52105 D52 3.11587 0.00009 0.00000 0.08247 0.08287 -3.08444 D53 -1.21295 0.00003 0.00000 0.08271 0.08200 -1.13095 D54 -0.00599 0.00007 0.00000 0.00721 0.00709 0.00110 D55 2.67098 0.00011 0.00000 -0.00085 -0.00092 2.67006 D56 -1.96342 0.00016 0.00000 0.00748 0.00830 -1.95512 D57 3.14068 0.00010 0.00000 0.00412 0.00388 -3.13863 D58 -0.46553 0.00014 0.00000 -0.00394 -0.00414 -0.46967 D59 1.18326 0.00019 0.00000 0.00438 0.00508 1.18834 D60 0.01162 -0.00009 0.00000 -0.03508 -0.03502 -0.02340 D61 -2.63061 -0.00012 0.00000 -0.03545 -0.03566 -2.66627 D62 1.88478 -0.00016 0.00000 -0.05988 -0.05963 1.82515 D63 2.66247 -0.00006 0.00000 -0.04595 -0.04573 2.61674 D64 0.02024 -0.00009 0.00000 -0.04632 -0.04637 -0.02613 D65 -1.74756 -0.00012 0.00000 -0.07075 -0.07034 -1.81790 D66 -1.84662 0.00002 0.00000 -0.05413 -0.05445 -1.90107 D67 1.79433 -0.00001 0.00000 -0.05450 -0.05508 1.73925 D68 0.02654 -0.00005 0.00000 -0.07893 -0.07906 -0.05252 D69 -0.96422 -0.00004 0.00000 0.06215 0.06235 -0.90186 D70 -3.07292 -0.00002 0.00000 0.04920 0.04975 -3.02317 D71 1.15946 0.00001 0.00000 0.05902 0.05927 1.21873 D72 -3.07403 0.00001 0.00000 0.07187 0.07184 -3.00219 D73 1.10046 0.00003 0.00000 0.05893 0.05923 1.15969 D74 -0.95035 0.00006 0.00000 0.06874 0.06875 -0.88160 D75 0.98152 -0.00009 0.00000 0.07000 0.06994 1.05146 D76 -1.12718 -0.00007 0.00000 0.05705 0.05733 -1.06984 D77 3.10520 -0.00004 0.00000 0.06686 0.06685 -3.11113 D78 0.92371 -0.00004 0.00000 0.05627 0.05625 0.97997 D79 3.03635 -0.00003 0.00000 0.04956 0.04880 3.08516 D80 -1.19927 -0.00002 0.00000 0.05853 0.05830 -1.14096 D81 -1.02719 0.00018 0.00000 0.06888 0.06904 -0.95815 D82 1.08545 0.00019 0.00000 0.06217 0.06159 1.14704 D83 3.13301 0.00020 0.00000 0.07113 0.07109 -3.07908 D84 3.02875 0.00006 0.00000 0.07261 0.07267 3.10143 D85 -1.14179 0.00007 0.00000 0.06589 0.06522 -1.07657 D86 0.90577 0.00008 0.00000 0.07486 0.07473 0.98050 Item Value Threshold Converged? Maximum Force 0.001222 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.247172 0.001800 NO RMS Displacement 0.066417 0.001200 NO Predicted change in Energy=-3.775240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339354 0.213954 1.069827 2 1 0 -2.439416 0.851052 1.962407 3 6 0 -2.498217 -1.169015 1.171604 4 1 0 -2.757422 -1.626054 2.138936 5 6 0 -2.314533 -1.437640 -1.293564 6 1 0 -1.657796 -1.993978 -2.013399 7 1 0 -3.376294 -1.664284 -1.593429 8 6 0 -2.066377 0.062704 -1.413752 9 1 0 -2.955188 0.552756 -1.898602 10 1 0 -1.191998 0.245410 -2.095371 11 8 0 0.563960 -0.820841 2.356840 12 6 0 0.485642 0.302899 1.519500 13 6 0 0.243864 -1.959544 1.590185 14 6 0 0.148367 -0.142494 0.139407 15 1 0 0.483889 0.441222 -0.721236 16 6 0 -0.022014 -1.540777 0.184477 17 1 0 0.139167 -2.227105 -0.650906 18 8 0 0.682167 1.381809 2.054883 19 8 0 0.243930 -3.025971 2.184042 20 6 0 -1.822921 0.734943 -0.104876 21 1 0 -1.549305 1.801696 -0.157632 22 6 0 -2.123573 -1.955812 0.092411 23 1 0 -2.072440 -3.051543 0.205551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101184 0.000000 3 C 1.395780 2.170138 0.000000 4 H 2.168734 2.503666 1.100819 0.000000 5 C 2.883400 3.981840 2.486554 3.466079 0.000000 6 H 3.853021 4.950976 3.395750 4.311199 1.122042 7 H 3.419935 4.455180 2.943080 3.783519 1.126333 8 C 2.503110 3.486991 2.896150 3.993875 1.525469 9 H 3.050510 3.906712 3.549575 4.592172 2.176738 10 H 3.366882 4.288172 3.792088 4.886951 2.176152 11 O 3.340125 3.459924 3.301960 3.424533 4.689521 12 C 2.861944 3.008755 3.345292 3.823876 4.334026 13 C 3.415829 3.903587 2.884294 3.069212 3.890217 14 C 2.679831 3.317693 3.020527 3.826575 3.129965 15 H 3.351158 3.989438 3.881838 4.791692 3.418896 16 C 3.038584 3.837410 2.691507 3.362981 2.729631 17 H 3.881077 4.790986 3.375928 4.066289 2.656484 18 O 3.385825 3.167734 4.171538 4.570019 5.304865 19 O 4.290915 4.720252 3.463046 3.312086 4.600246 20 C 1.384940 2.160372 2.389661 3.388553 2.524832 21 H 2.156793 2.488089 3.390048 4.299214 3.516990 22 C 2.389517 3.387496 1.387107 2.167665 1.491943 23 H 3.388464 4.295517 2.158346 2.497839 2.215996 6 7 8 9 10 6 H 0.000000 7 H 1.799530 0.000000 8 C 2.180929 2.175007 0.000000 9 H 2.860465 2.277219 1.124819 0.000000 10 H 2.288787 2.944491 1.123621 1.800561 0.000000 11 O 5.040976 5.642839 4.681526 5.690339 4.903311 12 C 4.727721 5.336168 3.895441 4.856456 3.985608 13 C 4.074717 4.829920 4.295386 5.358846 4.528449 14 C 3.365233 4.212102 2.712840 3.777421 2.634631 15 H 3.490946 4.482733 2.669591 3.636741 2.176049 16 C 2.777019 3.798342 3.050395 4.162405 3.123626 17 H 2.267115 3.682877 3.269493 4.342742 3.157818 18 O 5.781200 6.249798 4.618004 5.435782 4.693453 19 O 4.722297 5.406432 5.274614 6.301558 5.574693 20 C 3.334177 3.222585 1.491420 2.129009 2.144709 21 H 4.226439 4.172820 2.206649 2.562682 2.510882 22 C 2.157044 2.120461 2.519167 3.308871 3.240309 23 H 2.492812 2.619323 3.510087 4.265873 4.115741 11 12 13 14 15 11 O 0.000000 12 C 1.403589 0.000000 13 C 1.409562 2.276423 0.000000 14 C 2.355818 1.488887 2.327133 0.000000 15 H 3.327727 2.245001 3.341251 1.092706 0.000000 16 C 2.362379 2.332197 1.490662 1.409347 2.237091 17 H 3.347322 3.351362 2.259434 2.229413 2.691422 18 O 2.226391 1.220370 3.401866 2.505491 2.937831 19 O 2.234922 3.403148 1.220628 3.536114 4.529862 20 C 3.765329 2.855647 3.795404 2.171530 2.405731 21 H 4.203113 3.033179 4.518545 2.598114 2.510462 22 C 3.693052 3.734483 2.801446 2.907240 3.634096 23 H 4.068745 4.418430 2.911175 3.660454 4.426417 16 17 18 19 20 16 C 0.000000 17 H 1.093110 0.000000 18 O 3.540593 4.543171 0.000000 19 O 2.504952 2.947217 4.431394 0.000000 20 C 2.916486 3.594672 3.370231 4.863691 0.000000 21 H 3.690771 4.396078 3.170330 5.657340 1.102548 22 C 2.144127 2.397105 4.781546 3.335451 2.714678 23 H 2.546979 2.510860 5.537373 3.046416 3.807374 21 22 23 21 H 0.000000 22 C 3.809354 0.000000 23 H 4.894845 1.102743 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 -0.844873 0.759592 1.399011 2 1 0 -0.320457 1.358377 2.159964 3 6 0 -0.806587 -0.634651 1.452140 4 1 0 -0.279548 -1.142333 2.274510 5 6 0 -2.404708 -0.816367 -0.444156 6 1 0 -2.419135 -1.280155 -1.465758 7 1 0 -3.352373 -1.146809 0.067082 8 6 0 -2.399709 0.704547 -0.561859 9 1 0 -3.396821 1.109826 -0.235157 10 1 0 -2.275544 0.997507 -1.639487 11 8 0 2.170351 0.006193 0.175389 12 6 0 1.459515 1.137101 -0.255681 13 6 0 1.467176 -1.139299 -0.249179 14 6 0 0.271275 0.695242 -1.036470 15 1 0 -0.133710 1.334125 -1.825027 16 6 0 0.262218 -0.713938 -1.016782 17 1 0 -0.175886 -1.356666 -1.784803 18 8 0 1.915460 2.216156 0.086458 19 8 0 1.947464 -2.215092 0.070078 20 6 0 -1.340804 1.363778 0.255740 21 1 0 -1.245627 2.454643 0.127023 22 6 0 -1.260886 -1.347991 0.352675 23 1 0 -1.082795 -2.434655 0.293628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631620 0.8632870 0.6535636 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 469.2321646281 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.017636 -0.002666 -0.007059 Ang= 2.20 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) = -0.508141520871E-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 -0.001423054 0.000499264 0.005984144 2 1 -0.001926404 0.000095738 0.000175926 3 6 -0.002449857 0.000840078 0.007021608 4 1 0.000149660 -0.000149303 0.000337284 5 6 0.000240299 0.001663934 0.000144897 6 1 0.000353418 0.000260168 0.000370076 7 1 0.000131934 0.000338452 0.000130545 8 6 0.000611227 -0.001747322 -0.000271903 9 1 -0.000500804 -0.000452868 0.000479543 10 1 -0.000773434 0.000268153 -0.000722442 11 8 -0.001028993 -0.004562645 0.002605207 12 6 -0.001244728 0.002215717 -0.001452630 13 6 0.000113494 -0.001523924 -0.000440877 14 6 0.001327193 0.000882405 -0.000881895 15 1 -0.000546926 0.000040613 -0.000355981 16 6 0.002107713 0.001950391 0.000948562 17 1 -0.000029310 -0.000694850 0.000707119 18 8 0.001578536 0.001973173 -0.000483055 19 8 0.000415055 0.000319996 -0.000351405 20 6 0.001771148 0.002531030 -0.007151089 21 1 0.001490738 -0.000135419 0.000044103 22 6 -0.000529342 -0.004421546 -0.006193636 23 1 0.000162438 -0.000191235 -0.000644101 ------------------------------------------------------------------- Cartesian Forces: Max 0.007151089 RMS 0.002046404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007778836 RMS 0.001086737 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 9 24 25 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 --- -0.07933 0.00070 0.00365 0.00831 0.00947 Eigenvalues --- 0.01120 0.01174 0.01238 0.01868 0.01976 Eigenvalues --- 0.02200 0.02589 0.02679 0.03006 0.03283 Eigenvalues --- 0.03525 0.03819 0.03925 0.04089 0.04142 Eigenvalues --- 0.04426 0.04570 0.04737 0.05012 0.06101 Eigenvalues --- 0.06563 0.06702 0.07455 0.07906 0.08190 Eigenvalues --- 0.08625 0.09663 0.09693 0.10545 0.11055 Eigenvalues --- 0.12458 0.13418 0.16007 0.17055 0.26437 Eigenvalues --- 0.29916 0.31360 0.34812 0.36525 0.38956 Eigenvalues --- 0.39479 0.40078 0.40146 0.40293 0.40813 Eigenvalues --- 0.41008 0.41393 0.41726 0.44127 0.45489 Eigenvalues --- 0.45952 0.50422 0.53229 0.58302 0.65006 Eigenvalues --- 0.77907 0.96072 1.02085 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.58785 0.57119 -0.15146 -0.14000 0.13926 D11 D35 D14 D58 D48 1 0.12144 0.11549 0.11456 0.11377 -0.11340 RFO step: Lambda0=4.805439602D-06 Lambda=-1.25912318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02079034 RMS(Int)= 0.00038205 Iteration 2 RMS(Cart)= 0.00043284 RMS(Int)= 0.00008785 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00008785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08094 0.00037 0.00000 -0.00087 -0.00087 2.08007 R2 2.63764 0.00197 0.00000 0.00392 0.00401 2.64165 R3 2.61716 0.00778 0.00000 0.01856 0.01858 2.63574 R4 2.08025 0.00032 0.00000 -0.00072 -0.00072 2.07953 R5 2.62125 0.00708 0.00000 0.01565 0.01572 2.63697 R6 2.12035 -0.00016 0.00000 0.00009 0.00009 2.12044 R7 2.12846 -0.00023 0.00000 0.00010 0.00010 2.12856 R8 2.88272 -0.00125 0.00000 -0.00425 -0.00423 2.87849 R9 2.81936 -0.00001 0.00000 -0.00367 -0.00365 2.81572 R10 2.12560 -0.00001 0.00000 0.00207 0.00207 2.12767 R11 2.12334 -0.00012 0.00000 -0.00161 -0.00161 2.12173 R12 2.81838 0.00052 0.00000 -0.00176 -0.00177 2.81661 R13 2.65240 0.00520 0.00000 0.01190 0.01188 2.66428 R14 2.66369 0.00004 0.00000 0.00057 0.00058 2.66426 R15 2.81359 0.00032 0.00000 0.00228 0.00226 2.81585 R16 2.30617 0.00179 0.00000 0.00045 0.00045 2.30662 R17 2.81694 -0.00033 0.00000 -0.00470 -0.00468 2.81227 R18 2.30665 -0.00045 0.00000 -0.00032 -0.00032 2.30634 R19 2.06492 0.00013 0.00000 0.00095 0.00095 2.06586 R20 2.66328 0.00087 0.00000 -0.00228 -0.00239 2.66089 R21 4.10360 0.00096 0.00000 -0.02297 -0.02305 4.08055 R22 2.06568 -0.00011 0.00000 -0.00074 -0.00074 2.06494 R23 4.05181 0.00202 0.00000 0.04604 0.04605 4.09786 R24 2.08351 0.00024 0.00000 -0.00021 -0.00021 2.08330 R25 2.08388 0.00013 0.00000 -0.00102 -0.00102 2.08287 A1 2.09879 -0.00019 0.00000 -0.00115 -0.00132 2.09747 A2 2.09874 0.00105 0.00000 0.00897 0.00884 2.10758 A3 2.06806 -0.00079 0.00000 -0.00174 -0.00197 2.06608 A4 2.09699 0.00070 0.00000 0.00309 0.00310 2.10009 A5 2.06524 -0.00145 0.00000 -0.00548 -0.00548 2.05976 A6 2.10804 0.00076 0.00000 0.00287 0.00286 2.11090 A7 1.85582 0.00044 0.00000 0.00348 0.00345 1.85927 A8 1.91973 -0.00088 0.00000 -0.00083 -0.00077 1.91897 A9 1.92714 -0.00033 0.00000 -0.00217 -0.00208 1.92506 A10 1.90740 -0.00018 0.00000 -0.00455 -0.00452 1.90288 A11 1.87349 -0.00054 0.00000 -0.00267 -0.00266 1.87083 A12 1.97574 0.00145 0.00000 0.00648 0.00633 1.98207 A13 1.91125 -0.00018 0.00000 -0.00787 -0.00793 1.90332 A14 1.91167 -0.00039 0.00000 0.00737 0.00747 1.91914 A15 1.98310 0.00045 0.00000 -0.00084 -0.00109 1.98201 A16 1.85727 0.00000 0.00000 -0.00140 -0.00139 1.85589 A17 1.88694 -0.00013 0.00000 -0.00719 -0.00712 1.87982 A18 1.90928 0.00021 0.00000 0.00967 0.00965 1.91893 A19 1.88560 -0.00010 0.00000 -0.00132 -0.00153 1.88407 A20 1.90299 -0.00096 0.00000 -0.00005 -0.00030 1.90269 A21 2.02318 0.00174 0.00000 0.00725 0.00724 2.03042 A22 2.35689 -0.00077 0.00000 -0.00682 -0.00684 2.35005 A23 1.90335 -0.00011 0.00000 -0.00142 -0.00154 1.90181 A24 2.02769 0.00010 0.00000 0.00119 0.00123 2.02891 A25 2.35215 0.00001 0.00000 0.00022 0.00026 2.35241 A26 2.09522 0.00042 0.00000 0.00371 0.00371 2.09893 A27 1.86977 -0.00008 0.00000 -0.00369 -0.00371 1.86606 A28 1.76098 0.00039 0.00000 0.00506 0.00510 1.76608 A29 2.20472 -0.00047 0.00000 -0.00369 -0.00368 2.20104 A30 1.54508 -0.00027 0.00000 0.00064 0.00068 1.54576 A31 1.86998 0.00023 0.00000 0.00247 0.00235 1.87234 A32 1.86222 0.00128 0.00000 0.00790 0.00782 1.87004 A33 2.11529 -0.00079 0.00000 -0.01063 -0.01080 2.10449 A34 1.73243 -0.00032 0.00000 -0.00635 -0.00632 1.72612 A35 2.19035 -0.00047 0.00000 0.01326 0.01324 2.20359 A36 1.88512 0.00031 0.00000 -0.00275 -0.00275 1.88236 A37 1.56097 -0.00016 0.00000 -0.01271 -0.01272 1.54825 A38 2.11058 -0.00007 0.00000 -0.01259 -0.01300 2.09758 A39 1.66201 0.00065 0.00000 0.02104 0.02122 1.68323 A40 2.09104 -0.00029 0.00000 0.00240 0.00258 2.09362 A41 1.63563 -0.00042 0.00000 0.01814 0.01828 1.65391 A42 2.02041 0.00036 0.00000 0.00690 0.00709 2.02750 A43 1.74269 -0.00025 0.00000 -0.03169 -0.03174 1.71094 A44 2.08424 0.00018 0.00000 0.00117 0.00103 2.08527 A45 1.69262 0.00058 0.00000 0.00069 0.00074 1.69336 A46 2.09015 -0.00021 0.00000 0.00555 0.00559 2.09573 A47 1.66907 -0.00089 0.00000 -0.01050 -0.01045 1.65861 A48 2.03348 0.00003 0.00000 -0.00113 -0.00114 2.03234 A49 1.71377 0.00027 0.00000 -0.00412 -0.00420 1.70957 D1 0.03550 -0.00059 0.00000 -0.05460 -0.05451 -0.01901 D2 -2.93549 -0.00075 0.00000 -0.05802 -0.05794 -2.99343 D3 2.97716 -0.00008 0.00000 -0.01945 -0.01948 2.95768 D4 0.00617 -0.00024 0.00000 -0.02287 -0.02291 -0.01674 D5 -2.80074 0.00056 0.00000 0.07661 0.07659 -2.72415 D6 1.78063 0.00067 0.00000 0.04442 0.04457 1.82520 D7 -0.04320 0.00063 0.00000 0.06821 0.06828 0.02508 D8 0.54078 0.00019 0.00000 0.04266 0.04256 0.58334 D9 -1.16103 0.00030 0.00000 0.01047 0.01054 -1.15049 D10 -2.98487 0.00027 0.00000 0.03426 0.03425 -2.95062 D11 -0.60558 0.00033 0.00000 0.01116 0.01118 -0.59440 D12 1.14876 -0.00032 0.00000 -0.00046 -0.00039 1.14838 D13 2.95713 0.00030 0.00000 -0.00343 -0.00342 2.95371 D14 2.70774 0.00018 0.00000 0.00770 0.00771 2.71544 D15 -1.82111 -0.00048 0.00000 -0.00392 -0.00385 -1.82496 D16 -0.01274 0.00015 0.00000 -0.00689 -0.00689 -0.01962 D17 1.90173 0.00009 0.00000 0.04924 0.04926 1.95099 D18 -0.12884 0.00041 0.00000 0.05122 0.05124 -0.07760 D19 -2.26972 0.00011 0.00000 0.03376 0.03379 -2.23593 D20 -0.12947 0.00017 0.00000 0.04815 0.04815 -0.08133 D21 -2.16004 0.00049 0.00000 0.05013 0.05012 -2.10992 D22 1.98226 0.00019 0.00000 0.03267 0.03267 2.01494 D23 -2.21648 0.00004 0.00000 0.05049 0.05058 -2.16591 D24 2.03614 0.00036 0.00000 0.05247 0.05255 2.08869 D25 -0.10474 0.00006 0.00000 0.03500 0.03510 -0.06964 D26 2.79254 0.00022 0.00000 -0.01397 -0.01395 2.77860 D27 1.02469 0.00003 0.00000 -0.00878 -0.00881 1.01588 D28 -0.75684 0.00019 0.00000 0.00172 0.00170 -0.75514 D29 -1.47473 0.00026 0.00000 -0.01247 -0.01242 -1.48715 D30 3.04060 0.00008 0.00000 -0.00728 -0.00729 3.03331 D31 1.25908 0.00024 0.00000 0.00321 0.00322 1.26230 D32 0.63162 0.00056 0.00000 -0.01599 -0.01600 0.61561 D33 -1.13624 0.00038 0.00000 -0.01080 -0.01087 -1.14711 D34 -2.91776 0.00053 0.00000 -0.00030 -0.00036 -2.91812 D35 -0.46232 -0.00062 0.00000 -0.04944 -0.04927 -0.51159 D36 1.25430 -0.00012 0.00000 -0.01547 -0.01543 1.23887 D37 3.04860 -0.00055 0.00000 -0.04063 -0.04053 3.00807 D38 1.66299 -0.00063 0.00000 -0.06516 -0.06506 1.59794 D39 -2.90357 -0.00013 0.00000 -0.03119 -0.03122 -2.93479 D40 -1.10927 -0.00057 0.00000 -0.05636 -0.05632 -1.16559 D41 -2.60452 -0.00059 0.00000 -0.06562 -0.06552 -2.67003 D42 -0.88790 -0.00009 0.00000 -0.03166 -0.03168 -0.91958 D43 0.90641 -0.00052 0.00000 -0.05682 -0.05678 0.84962 D44 -0.03777 0.00049 0.00000 0.03552 0.03552 -0.00225 D45 3.08925 0.00082 0.00000 0.05696 0.05714 -3.13680 D46 0.02314 -0.00042 0.00000 -0.02960 -0.02955 -0.00640 D47 -3.11992 -0.00053 0.00000 -0.03705 -0.03702 3.12624 D48 -2.63910 -0.00001 0.00000 -0.02000 -0.01999 -2.65908 D49 0.03860 -0.00040 0.00000 -0.02822 -0.02818 0.01042 D50 1.99209 -0.00003 0.00000 -0.02466 -0.02475 1.96734 D51 0.52105 -0.00045 0.00000 -0.04748 -0.04740 0.47364 D52 -3.08444 -0.00085 0.00000 -0.05570 -0.05560 -3.14005 D53 -1.13095 -0.00047 0.00000 -0.05214 -0.05217 -1.18312 D54 0.00110 0.00017 0.00000 0.01188 0.01189 0.01300 D55 2.67006 0.00013 0.00000 0.03637 0.03621 2.70626 D56 -1.95512 -0.00043 0.00000 0.01500 0.01506 -1.94006 D57 -3.13863 0.00031 0.00000 0.02129 0.02134 -3.11728 D58 -0.46967 0.00027 0.00000 0.04578 0.04565 -0.42402 D59 1.18834 -0.00028 0.00000 0.02441 0.02451 1.21284 D60 -0.02340 0.00009 0.00000 0.00951 0.00954 -0.01385 D61 -2.66627 0.00021 0.00000 -0.00792 -0.00804 -2.67431 D62 1.82515 0.00040 0.00000 0.00458 0.00460 1.82975 D63 2.61674 -0.00002 0.00000 0.00317 0.00326 2.62000 D64 -0.02613 0.00010 0.00000 -0.01426 -0.01433 -0.04046 D65 -1.81790 0.00029 0.00000 -0.00176 -0.00168 -1.81958 D66 -1.90107 -0.00040 0.00000 0.00432 0.00437 -1.89670 D67 1.73925 -0.00029 0.00000 -0.01311 -0.01322 1.72603 D68 -0.05252 -0.00010 0.00000 -0.00061 -0.00058 -0.05310 D69 -0.90186 0.00053 0.00000 -0.00127 -0.00110 -0.90296 D70 -3.02317 0.00058 0.00000 0.00603 0.00595 -3.01723 D71 1.21873 0.00034 0.00000 -0.00009 -0.00005 1.21868 D72 -3.00219 0.00012 0.00000 -0.00562 -0.00547 -3.00766 D73 1.15969 0.00017 0.00000 0.00168 0.00157 1.16126 D74 -0.88160 -0.00006 0.00000 -0.00443 -0.00442 -0.88601 D75 1.05146 0.00067 0.00000 -0.00243 -0.00228 1.04918 D76 -1.06984 0.00072 0.00000 0.00487 0.00476 -1.06508 D77 -3.11113 0.00049 0.00000 -0.00124 -0.00123 -3.11236 D78 0.97997 0.00029 0.00000 0.00412 0.00413 0.98410 D79 3.08516 0.00041 0.00000 0.00335 0.00325 3.08841 D80 -1.14096 0.00030 0.00000 -0.00085 -0.00086 -1.14182 D81 -0.95815 -0.00107 0.00000 -0.00107 -0.00101 -0.95916 D82 1.14704 -0.00095 0.00000 -0.00185 -0.00189 1.14515 D83 -3.07908 -0.00105 0.00000 -0.00604 -0.00600 -3.08508 D84 3.10143 -0.00057 0.00000 -0.00961 -0.00958 3.09185 D85 -1.07657 -0.00045 0.00000 -0.01038 -0.01046 -1.08703 D86 0.98050 -0.00056 0.00000 -0.01458 -0.01457 0.96592 Item Value Threshold Converged? Maximum Force 0.007779 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.132017 0.001800 NO RMS Displacement 0.020837 0.001200 NO Predicted change in Energy=-6.857483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354047 0.215962 1.068373 2 1 0 -2.509277 0.861211 1.946527 3 6 0 -2.513567 -1.168573 1.176735 4 1 0 -2.777460 -1.623515 2.143357 5 6 0 -2.307993 -1.437161 -1.292921 6 1 0 -1.637259 -1.987863 -2.004204 7 1 0 -3.365205 -1.668919 -1.604904 8 6 0 -2.072487 0.063000 -1.412475 9 1 0 -2.985801 0.543708 -1.862434 10 1 0 -1.227419 0.262760 -2.124215 11 8 0 0.543886 -0.822842 2.367569 12 6 0 0.495509 0.304792 1.522670 13 6 0 0.248195 -1.961239 1.590173 14 6 0 0.155691 -0.137949 0.141057 15 1 0 0.491633 0.443050 -0.721894 16 6 0 -0.008385 -1.535672 0.187404 17 1 0 0.142574 -2.231892 -0.641161 18 8 0 0.735354 1.382331 2.043508 19 8 0 0.265165 -3.032841 2.174043 20 6 0 -1.805886 0.730161 -0.106577 21 1 0 -1.500968 1.788500 -0.154625 22 6 0 -2.132976 -1.959123 0.091659 23 1 0 -2.075139 -3.054501 0.199636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100726 0.000000 3 C 1.397901 2.170858 0.000000 4 H 2.172221 2.506896 1.100440 0.000000 5 C 2.882819 3.977066 2.492710 3.473202 0.000000 6 H 3.848553 4.948325 3.399637 4.316836 1.122088 7 H 3.423686 4.443741 2.951805 3.794334 1.126385 8 C 2.501456 3.480061 2.900920 3.998157 1.523233 9 H 3.015984 3.851762 3.520151 4.559234 2.169703 10 H 3.385867 4.309553 3.820885 4.916587 2.179087 11 O 3.341413 3.512139 3.299339 3.423841 4.680790 12 C 2.886910 3.085125 3.368236 3.849148 4.338384 13 C 3.432804 3.961927 2.902857 3.094294 3.888571 14 C 2.698880 3.370474 3.042984 3.849608 3.132727 15 H 3.369647 4.037424 3.902993 4.813244 3.420405 16 C 3.057198 3.885104 2.718360 3.391349 2.736652 17 H 3.891993 4.826565 3.389761 4.080473 2.657380 18 O 3.443212 3.287644 4.220651 4.624386 5.323838 19 O 4.317117 4.786746 3.491629 3.353313 4.602954 20 C 1.394772 2.174206 2.398519 3.397933 2.521271 21 H 2.167105 2.508265 3.397375 4.307203 3.514526 22 C 2.394543 3.396531 1.395424 2.176570 1.490012 23 H 3.395353 4.309630 2.168794 2.513768 2.213083 6 7 8 9 10 6 H 0.000000 7 H 1.801933 0.000000 8 C 2.178442 2.169722 0.000000 9 H 2.871850 2.259643 1.125916 0.000000 10 H 2.290781 2.927661 1.122772 1.799825 0.000000 11 O 5.022656 5.637144 4.681759 5.676185 4.948957 12 C 4.716335 5.346248 3.907447 4.861639 4.033611 13 C 4.058965 4.832249 4.301047 5.352942 4.573870 14 C 3.352462 4.217696 2.723714 3.787823 2.684216 15 H 3.476470 4.485011 2.682546 3.661081 2.225792 16 C 2.767825 3.807673 3.062007 4.170212 3.172379 17 H 2.255048 3.681067 3.281456 4.356856 3.209302 18 O 5.776805 6.279779 4.644182 5.459548 4.740868 19 O 4.708392 5.414824 5.283178 6.297113 5.618169 20 C 3.319199 3.229867 1.490486 2.123675 2.150337 21 H 4.207189 4.187175 2.210468 2.582798 2.506390 22 C 2.153881 2.116822 2.520925 3.287849 3.266021 23 H 2.487240 2.615430 3.509661 4.246003 4.138010 11 12 13 14 15 11 O 0.000000 12 C 1.409877 0.000000 13 C 1.409867 2.280486 0.000000 14 C 2.361595 1.490084 2.330855 0.000000 15 H 3.339161 2.248822 3.344477 1.093207 0.000000 16 C 2.359290 2.328981 1.488187 1.408084 2.234319 17 H 3.346480 3.352833 2.250169 2.235315 2.698828 18 O 2.237066 1.220610 3.409150 2.503314 2.930716 19 O 2.235896 3.408392 1.220460 3.539127 4.529852 20 C 3.748953 2.851632 3.787063 2.159333 2.395755 21 H 4.166773 3.000105 4.490483 2.557958 2.470321 22 C 3.692762 3.752604 2.813454 2.925254 3.649778 23 H 4.066882 4.432099 2.920051 3.672371 4.435132 16 17 18 19 20 16 C 0.000000 17 H 1.092717 0.000000 18 O 3.537374 4.541084 0.000000 19 O 2.502614 2.929492 4.442056 0.000000 20 C 2.907136 3.585531 3.392063 4.863195 0.000000 21 H 3.659906 4.370526 3.161945 5.638018 1.102436 22 C 2.168494 2.406150 4.816881 3.352652 2.716345 23 H 2.564852 2.510354 5.566347 3.061989 3.806564 21 22 23 21 H 0.000000 22 C 3.808512 0.000000 23 H 4.889768 1.102206 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 -0.865396 0.755009 1.411066 2 1 0 -0.392950 1.348913 2.208356 3 6 0 -0.830093 -0.641576 1.460369 4 1 0 -0.315085 -1.155572 2.285925 5 6 0 -2.403797 -0.800537 -0.466231 6 1 0 -2.397927 -1.250821 -1.493991 7 1 0 -3.361530 -1.133743 0.024141 8 6 0 -2.399047 0.719498 -0.564772 9 1 0 -3.388764 1.114466 -0.201251 10 1 0 -2.308992 1.033640 -1.638933 11 8 0 2.159256 -0.010400 0.214959 12 6 0 1.472686 1.134142 -0.239352 13 6 0 1.463125 -1.146313 -0.246374 14 6 0 0.284597 0.705661 -1.030047 15 1 0 -0.113063 1.349059 -1.819355 16 6 0 0.273819 -0.702364 -1.023008 17 1 0 -0.164177 -1.349093 -1.787161 18 8 0 1.952230 2.212490 0.072245 19 8 0 1.941205 -2.229496 0.049733 20 6 0 -1.327869 1.365711 0.245496 21 1 0 -1.200478 2.451743 0.105249 22 6 0 -1.280138 -1.348408 0.344549 23 1 0 -1.105881 -2.434287 0.271339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565894 0.8577012 0.6506156 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 468.5133760384 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002426 0.002618 0.002927 Ang= -0.53 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) = -0.513813515715E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.000125106 -0.000208048 -0.001018565 2 1 0.000383195 0.000127058 -0.000129894 3 6 0.001110859 -0.000112725 -0.002620153 4 1 -0.000008077 -0.000132616 -0.000218756 5 6 0.000078009 0.000225514 -0.000158297 6 1 0.000155624 0.000004452 0.000156115 7 1 0.000054126 -0.000081707 -0.000270673 8 6 -0.000024456 -0.000176897 -0.000000471 9 1 -0.000089550 0.000013783 0.000235624 10 1 -0.000061197 -0.000050137 -0.000030947 11 8 -0.000386903 0.000650878 -0.000683334 12 6 0.000154866 -0.000497404 0.000360392 13 6 0.000228292 0.001073253 0.000159100 14 6 0.000128084 -0.000026445 -0.000098052 15 1 -0.000333672 0.000076662 -0.000084269 16 6 -0.000672794 -0.000823953 0.000014934 17 1 0.000109004 0.000138630 -0.000094967 18 8 0.000128459 -0.000629866 0.000093495 19 8 -0.000036775 -0.000124986 0.000227893 20 6 -0.000399428 -0.001036190 0.001835260 21 1 -0.000223088 -0.000024693 0.000110825 22 6 -0.000504319 0.001496854 0.002157218 23 1 0.000084634 0.000118582 0.000057525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620153 RMS 0.000614932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002515662 RMS 0.000325595 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 9 10 16 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07933 0.00070 0.00388 0.00844 0.01026 Eigenvalues --- 0.01138 0.01195 0.01238 0.01870 0.01989 Eigenvalues --- 0.02206 0.02589 0.02683 0.03010 0.03280 Eigenvalues --- 0.03520 0.03825 0.03925 0.04100 0.04147 Eigenvalues --- 0.04425 0.04564 0.04736 0.05015 0.06129 Eigenvalues --- 0.06565 0.06711 0.07452 0.07872 0.08207 Eigenvalues --- 0.08634 0.09668 0.09801 0.10588 0.11077 Eigenvalues --- 0.12448 0.13433 0.16046 0.17095 0.26462 Eigenvalues --- 0.29923 0.31311 0.34788 0.36526 0.39180 Eigenvalues --- 0.39508 0.40078 0.40146 0.40304 0.40837 Eigenvalues --- 0.41041 0.41397 0.41815 0.44230 0.45499 Eigenvalues --- 0.45966 0.50370 0.53172 0.58379 0.65218 Eigenvalues --- 0.77935 0.96094 1.02090 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.58931 0.57104 -0.15100 -0.14016 0.13688 D11 D58 D14 D35 D48 1 0.12141 0.11515 0.11470 0.11392 -0.11147 RFO step: Lambda0=1.901729590D-07 Lambda=-3.20828570D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04604546 RMS(Int)= 0.00111237 Iteration 2 RMS(Cart)= 0.00144814 RMS(Int)= 0.00027296 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00027296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08007 -0.00008 0.00000 -0.00043 -0.00043 2.07964 R2 2.64165 -0.00070 0.00000 -0.00132 -0.00118 2.64047 R3 2.63574 -0.00193 0.00000 -0.00684 -0.00676 2.62897 R4 2.07953 -0.00014 0.00000 0.00051 0.00051 2.08004 R5 2.63697 -0.00252 0.00000 -0.00901 -0.00896 2.62801 R6 2.12044 -0.00001 0.00000 0.00084 0.00084 2.12128 R7 2.12856 0.00004 0.00000 -0.00078 -0.00078 2.12777 R8 2.87849 -0.00047 0.00000 -0.00144 -0.00142 2.87708 R9 2.81572 -0.00005 0.00000 0.00137 0.00136 2.81708 R10 2.12767 -0.00002 0.00000 0.00071 0.00071 2.12838 R11 2.12173 -0.00004 0.00000 -0.00126 -0.00126 2.12047 R12 2.81661 -0.00009 0.00000 0.00029 0.00031 2.81692 R13 2.66428 -0.00125 0.00000 -0.00338 -0.00324 2.66104 R14 2.66426 -0.00059 0.00000 -0.00254 -0.00238 2.66188 R15 2.81585 0.00001 0.00000 -0.00029 -0.00036 2.81549 R16 2.30662 -0.00049 0.00000 -0.00034 -0.00034 2.30628 R17 2.81227 0.00006 0.00000 0.00189 0.00185 2.81411 R18 2.30634 0.00022 0.00000 0.00042 0.00042 2.30675 R19 2.06586 0.00000 0.00000 -0.00028 -0.00028 2.06559 R20 2.66089 -0.00018 0.00000 0.00160 0.00125 2.66215 R21 4.08055 -0.00027 0.00000 0.00075 0.00067 4.08122 R22 2.06494 0.00000 0.00000 0.00013 0.00013 2.06506 R23 4.09786 -0.00062 0.00000 -0.00775 -0.00777 4.09009 R24 2.08330 -0.00009 0.00000 -0.00016 -0.00016 2.08314 R25 2.08287 -0.00011 0.00000 0.00024 0.00024 2.08310 A1 2.09747 0.00038 0.00000 0.00573 0.00588 2.10335 A2 2.10758 -0.00022 0.00000 -0.00055 -0.00039 2.10719 A3 2.06608 -0.00017 0.00000 -0.00568 -0.00599 2.06009 A4 2.10009 -0.00012 0.00000 -0.00011 0.00006 2.10014 A5 2.05976 0.00068 0.00000 0.00682 0.00648 2.06624 A6 2.11090 -0.00056 0.00000 -0.00685 -0.00669 2.10421 A7 1.85927 -0.00008 0.00000 -0.00276 -0.00297 1.85631 A8 1.91897 0.00026 0.00000 0.00013 0.00051 1.91947 A9 1.92506 0.00005 0.00000 -0.00496 -0.00454 1.92052 A10 1.90288 -0.00004 0.00000 0.00074 0.00120 1.90407 A11 1.87083 0.00019 0.00000 0.00704 0.00750 1.87833 A12 1.98207 -0.00037 0.00000 -0.00014 -0.00158 1.98048 A13 1.90332 -0.00002 0.00000 -0.00179 -0.00129 1.90203 A14 1.91914 0.00005 0.00000 0.00091 0.00124 1.92038 A15 1.98201 -0.00005 0.00000 0.00137 -0.00006 1.98195 A16 1.85589 0.00005 0.00000 0.00407 0.00387 1.85975 A17 1.87982 -0.00003 0.00000 -0.00798 -0.00761 1.87221 A18 1.91893 0.00001 0.00000 0.00337 0.00387 1.92280 A19 1.88407 0.00005 0.00000 0.00001 0.00002 1.88409 A20 1.90269 0.00024 0.00000 0.00034 0.00014 1.90282 A21 2.03042 -0.00056 0.00000 -0.00362 -0.00351 2.02690 A22 2.35005 0.00032 0.00000 0.00327 0.00338 2.35343 A23 1.90181 0.00017 0.00000 0.00226 0.00209 1.90391 A24 2.02891 -0.00023 0.00000 -0.00142 -0.00134 2.02758 A25 2.35241 0.00006 0.00000 -0.00087 -0.00079 2.35162 A26 2.09893 -0.00002 0.00000 0.00001 0.00000 2.09893 A27 1.86606 -0.00012 0.00000 0.00135 0.00143 1.86749 A28 1.76608 0.00005 0.00000 -0.02041 -0.01999 1.74609 A29 2.20104 0.00016 0.00000 0.00155 0.00151 2.20255 A30 1.54576 0.00004 0.00000 0.00267 0.00288 1.54865 A31 1.87234 -0.00014 0.00000 0.01012 0.00938 1.88172 A32 1.87004 -0.00035 0.00000 -0.00377 -0.00368 1.86636 A33 2.10449 0.00022 0.00000 0.00133 0.00132 2.10581 A34 1.72612 0.00021 0.00000 0.02651 0.02690 1.75301 A35 2.20359 0.00012 0.00000 -0.00144 -0.00153 2.20206 A36 1.88236 -0.00015 0.00000 -0.00932 -0.01002 1.87234 A37 1.54825 0.00000 0.00000 -0.00615 -0.00595 1.54230 A38 2.09758 0.00001 0.00000 -0.00739 -0.00781 2.08977 A39 1.68323 0.00002 0.00000 0.00761 0.00768 1.69092 A40 2.09362 0.00002 0.00000 0.00230 0.00235 2.09598 A41 1.65391 0.00002 0.00000 0.00782 0.00751 1.66142 A42 2.02750 -0.00005 0.00000 0.00050 0.00081 2.02832 A43 1.71094 0.00000 0.00000 -0.00365 -0.00345 1.70750 A44 2.08527 -0.00004 0.00000 0.01070 0.01032 2.09559 A45 1.69336 -0.00005 0.00000 -0.00411 -0.00404 1.68932 A46 2.09573 0.00007 0.00000 -0.00258 -0.00254 2.09319 A47 1.65861 0.00018 0.00000 -0.00765 -0.00797 1.65064 A48 2.03234 -0.00001 0.00000 -0.00344 -0.00314 2.02920 A49 1.70957 -0.00018 0.00000 0.00004 0.00021 1.70978 D1 -0.01901 0.00011 0.00000 0.01957 0.01958 0.00056 D2 -2.99343 0.00015 0.00000 0.02121 0.02123 -2.97220 D3 2.95768 0.00001 0.00000 0.01611 0.01612 2.97380 D4 -0.01674 0.00005 0.00000 0.01775 0.01778 0.00104 D5 -2.72415 -0.00007 0.00000 0.01045 0.01023 -2.71392 D6 1.82520 -0.00011 0.00000 -0.00182 -0.00154 1.82366 D7 0.02508 -0.00012 0.00000 -0.00278 -0.00284 0.02224 D8 0.58334 -0.00004 0.00000 0.01331 0.01308 0.59642 D9 -1.15049 -0.00008 0.00000 0.00105 0.00131 -1.14919 D10 -2.95062 -0.00008 0.00000 0.00008 0.00001 -2.95061 D11 -0.59440 -0.00005 0.00000 0.01086 0.01109 -0.58331 D12 1.14838 0.00013 0.00000 0.00184 0.00159 1.14996 D13 2.95371 -0.00010 0.00000 -0.00137 -0.00134 2.95237 D14 2.71544 -0.00006 0.00000 0.01182 0.01207 2.72752 D15 -1.82496 0.00012 0.00000 0.00281 0.00257 -1.82239 D16 -0.01962 -0.00011 0.00000 -0.00040 -0.00036 -0.01999 D17 1.95099 0.00016 0.00000 0.11507 0.11529 2.06628 D18 -0.07760 0.00009 0.00000 0.11068 0.11068 0.03307 D19 -2.23593 0.00008 0.00000 0.10457 0.10469 -2.13124 D20 -0.08133 0.00013 0.00000 0.11790 0.11789 0.03656 D21 -2.10992 0.00006 0.00000 0.11351 0.11327 -1.99665 D22 2.01494 0.00005 0.00000 0.10739 0.10729 2.12223 D23 -2.16591 0.00015 0.00000 0.10856 0.10857 -2.05734 D24 2.08869 0.00008 0.00000 0.10417 0.10395 2.19264 D25 -0.06964 0.00007 0.00000 0.09805 0.09797 0.02832 D26 2.77860 -0.00012 0.00000 -0.07817 -0.07840 2.70020 D27 1.01588 -0.00016 0.00000 -0.07097 -0.07092 0.94495 D28 -0.75514 -0.00005 0.00000 -0.06633 -0.06642 -0.82155 D29 -1.48715 -0.00008 0.00000 -0.08009 -0.08012 -1.56727 D30 3.03331 -0.00012 0.00000 -0.07289 -0.07264 2.96068 D31 1.26230 -0.00001 0.00000 -0.06825 -0.06813 1.19417 D32 0.61561 -0.00022 0.00000 -0.07439 -0.07441 0.54120 D33 -1.14711 -0.00026 0.00000 -0.06720 -0.06693 -1.21404 D34 -2.91812 -0.00015 0.00000 -0.06256 -0.06243 -2.98055 D35 -0.51159 0.00006 0.00000 -0.07528 -0.07531 -0.58690 D36 1.23887 0.00009 0.00000 -0.06303 -0.06333 1.17554 D37 3.00807 0.00009 0.00000 -0.06301 -0.06317 2.94490 D38 1.59794 -0.00002 0.00000 -0.08224 -0.08226 1.51568 D39 -2.93479 0.00001 0.00000 -0.06999 -0.07027 -3.00506 D40 -1.16559 0.00001 0.00000 -0.06997 -0.07011 -1.23570 D41 -2.67003 0.00002 0.00000 -0.08005 -0.07987 -2.74990 D42 -0.91958 0.00006 0.00000 -0.06780 -0.06788 -0.98746 D43 0.84962 0.00006 0.00000 -0.06778 -0.06772 0.78190 D44 -0.00225 0.00007 0.00000 0.01563 0.01548 0.01324 D45 -3.13680 0.00000 0.00000 0.01596 0.01574 -3.12106 D46 -0.00640 -0.00003 0.00000 -0.00659 -0.00644 -0.01285 D47 3.12624 0.00003 0.00000 -0.00940 -0.00920 3.11704 D48 -2.65908 -0.00019 0.00000 -0.02496 -0.02495 -2.68403 D49 0.01042 -0.00009 0.00000 -0.01905 -0.01898 -0.00856 D50 1.96734 -0.00026 0.00000 -0.01582 -0.01635 1.95099 D51 0.47364 -0.00010 0.00000 -0.02542 -0.02532 0.44832 D52 -3.14005 -0.00001 0.00000 -0.01951 -0.01935 3.12379 D53 -1.18312 -0.00018 0.00000 -0.01628 -0.01672 -1.19984 D54 0.01300 -0.00003 0.00000 -0.00544 -0.00552 0.00747 D55 2.70626 -0.00002 0.00000 -0.01368 -0.01373 2.69253 D56 -1.94006 0.00015 0.00000 -0.00470 -0.00420 -1.94426 D57 -3.11728 -0.00010 0.00000 -0.00189 -0.00205 -3.11933 D58 -0.42402 -0.00008 0.00000 -0.01014 -0.01025 -0.43427 D59 1.21284 0.00009 0.00000 -0.00115 -0.00072 1.21213 D60 -0.01385 0.00008 0.00000 0.01451 0.01450 0.00064 D61 -2.67431 0.00004 0.00000 0.02250 0.02240 -2.65191 D62 1.82975 0.00011 0.00000 0.03900 0.03914 1.86889 D63 2.62000 0.00011 0.00000 0.02032 0.02040 2.64040 D64 -0.04046 0.00007 0.00000 0.02830 0.02830 -0.01216 D65 -1.81958 0.00014 0.00000 0.04481 0.04504 -1.77454 D66 -1.89670 0.00013 0.00000 0.03272 0.03254 -1.86416 D67 1.72603 0.00009 0.00000 0.04070 0.04044 1.76646 D68 -0.05310 0.00016 0.00000 0.05720 0.05717 0.00408 D69 -0.90296 -0.00009 0.00000 -0.04425 -0.04422 -0.94718 D70 -3.01723 -0.00011 0.00000 -0.03940 -0.03898 -3.05621 D71 1.21868 -0.00007 0.00000 -0.04088 -0.04075 1.17794 D72 -3.00766 -0.00009 0.00000 -0.04304 -0.04314 -3.05080 D73 1.16126 -0.00011 0.00000 -0.03819 -0.03790 1.12336 D74 -0.88601 -0.00006 0.00000 -0.03967 -0.03967 -0.92568 D75 1.04918 -0.00025 0.00000 -0.04780 -0.04787 1.00131 D76 -1.06508 -0.00027 0.00000 -0.04295 -0.04263 -1.10771 D77 -3.11236 -0.00022 0.00000 -0.04443 -0.04440 3.12643 D78 0.98410 -0.00014 0.00000 -0.04292 -0.04293 0.94117 D79 3.08841 -0.00015 0.00000 -0.03418 -0.03460 3.05381 D80 -1.14182 -0.00016 0.00000 -0.03926 -0.03938 -1.18121 D81 -0.95916 0.00020 0.00000 -0.04685 -0.04678 -1.00594 D82 1.14515 0.00019 0.00000 -0.03811 -0.03845 1.10670 D83 -3.08508 0.00018 0.00000 -0.04319 -0.04323 -3.12831 D84 3.09185 0.00010 0.00000 -0.04083 -0.04075 3.05110 D85 -1.08703 0.00009 0.00000 -0.03209 -0.03241 -1.11944 D86 0.96592 0.00009 0.00000 -0.03717 -0.03720 0.92873 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.183852 0.001800 NO RMS Displacement 0.046026 0.001200 NO Predicted change in Energy=-1.999860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348215 0.205440 1.080188 2 1 0 -2.486711 0.839004 1.969298 3 6 0 -2.525617 -1.178206 1.160390 4 1 0 -2.806578 -1.648133 2.115265 5 6 0 -2.274234 -1.423349 -1.311536 6 1 0 -1.539969 -1.932551 -1.990981 7 1 0 -3.298863 -1.699213 -1.688158 8 6 0 -2.101844 0.086888 -1.397685 9 1 0 -3.057847 0.543460 -1.779958 10 1 0 -1.304834 0.340690 -2.145671 11 8 0 0.543870 -0.786871 2.367613 12 6 0 0.516423 0.310824 1.486003 13 6 0 0.234061 -1.945221 1.628411 14 6 0 0.154341 -0.169870 0.123060 15 1 0 0.477706 0.385790 -0.760941 16 6 0 -0.019690 -1.565050 0.211128 17 1 0 0.134043 -2.286325 -0.595287 18 8 0 0.787972 1.397110 1.971485 19 8 0 0.242240 -2.997215 2.247529 20 6 0 -1.798805 0.727687 -0.086356 21 1 0 -1.476864 1.781372 -0.122129 22 6 0 -2.143712 -1.957823 0.073955 23 1 0 -2.102737 -3.055050 0.171678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100500 0.000000 3 C 1.397275 2.173702 0.000000 4 H 2.171915 2.511867 1.100708 0.000000 5 C 2.894610 3.990897 2.496740 3.475181 0.000000 6 H 3.828361 4.925611 3.386987 4.306559 1.122532 7 H 3.492159 4.525386 2.997263 3.835490 1.125970 8 C 2.492912 3.471365 2.885099 3.980925 1.522483 9 H 2.966188 3.804005 3.448630 4.476492 2.168364 10 H 3.393097 4.310234 3.837629 4.936216 2.178842 11 O 3.317575 3.462160 3.321488 3.468567 4.677922 12 C 2.895158 3.087291 3.402534 3.908429 4.315246 13 C 3.405002 3.907777 2.902271 3.093667 3.899639 14 C 2.705502 3.376623 3.045483 3.862795 3.086625 15 H 3.377590 4.055537 3.893269 4.816215 3.339058 16 C 3.051545 3.867406 2.707474 3.376298 2.724253 17 H 3.895859 4.818001 3.374037 4.049894 2.656603 18 O 3.471333 3.321903 4.274341 4.713276 5.301917 19 O 4.281371 4.716054 3.485928 3.336587 4.634290 20 C 1.391194 2.170557 2.390619 3.392236 2.520725 21 H 2.165267 2.506375 3.391731 4.305296 3.510089 22 C 2.394584 3.395912 1.390682 2.168467 1.490733 23 H 3.393588 4.306104 2.163082 2.500468 2.211737 6 7 8 9 10 6 H 0.000000 7 H 1.799960 0.000000 8 C 2.178494 2.169651 0.000000 9 H 2.911892 2.257454 1.126292 0.000000 10 H 2.290598 2.889061 1.122107 1.802198 0.000000 11 O 4.965110 5.661117 4.684093 5.651946 5.005880 12 C 4.620703 5.354620 3.901426 4.847270 4.062872 13 C 4.030800 4.851979 4.329339 5.352305 4.673038 14 C 3.232167 4.188558 2.732940 3.801114 2.745361 15 H 3.310395 4.412418 2.673735 3.682850 2.257644 16 C 2.701035 3.791868 3.106854 4.200076 3.292103 17 H 2.208039 3.650193 3.357852 4.427109 3.372724 18 O 5.675129 6.299398 4.628069 5.439886 4.737809 19 O 4.719613 5.451041 5.319211 6.296634 5.730206 20 C 3.281990 3.271970 1.490651 2.118351 2.152801 21 H 4.158102 4.229255 2.211090 2.603907 2.489956 22 C 2.151536 2.122804 2.519587 3.244850 3.303577 23 H 2.500761 2.593838 3.512075 4.203616 4.187816 11 12 13 14 15 11 O 0.000000 12 C 1.408163 0.000000 13 C 1.408608 2.278102 0.000000 14 C 2.360178 1.489894 2.329015 0.000000 15 H 3.341761 2.248529 3.346936 1.093061 0.000000 16 C 2.360845 2.330585 1.489165 1.408748 2.235643 17 H 3.345908 3.350100 2.251931 2.235132 2.699212 18 O 2.232998 1.220430 3.405245 2.504713 2.930049 19 O 2.234059 3.405615 1.220682 3.537651 4.533328 20 C 3.715371 2.829553 3.770599 2.159686 2.398846 21 H 4.108291 2.953268 4.458604 2.555053 2.485170 22 C 3.722243 3.770538 2.840827 2.912084 3.614056 23 H 4.119624 4.462797 2.968909 3.663472 4.400891 16 17 18 19 20 16 C 0.000000 17 H 1.092784 0.000000 18 O 3.539148 4.536919 0.000000 19 O 2.503324 2.932350 4.436678 0.000000 20 C 2.917258 3.616515 3.372573 4.846420 0.000000 21 H 3.665100 4.400575 3.108111 5.604060 1.102351 22 C 2.164383 2.396657 4.842620 3.390800 2.712310 23 H 2.561394 2.486435 5.605108 3.132319 3.803690 21 22 23 21 H 0.000000 22 C 3.803251 0.000000 23 H 4.885592 1.102331 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 -0.853237 0.700506 1.434588 2 1 0 -0.360133 1.260168 2.243740 3 6 0 -0.853603 -0.696768 1.436356 4 1 0 -0.360226 -1.251694 2.248880 5 6 0 -2.395838 -0.767798 -0.525830 6 1 0 -2.324476 -1.141165 -1.582041 7 1 0 -3.374756 -1.148673 -0.120293 8 6 0 -2.409570 0.754561 -0.512080 9 1 0 -3.380468 1.108067 -0.063835 10 1 0 -2.380006 1.148675 -1.562282 11 8 0 2.156200 0.008840 0.221662 12 6 0 1.463302 1.142538 -0.244756 13 6 0 1.475768 -1.135520 -0.238369 14 6 0 0.274254 0.698118 -1.024781 15 1 0 -0.143580 1.339276 -1.805238 16 6 0 0.282381 -0.710602 -1.021237 17 1 0 -0.137492 -1.359903 -1.793436 18 8 0 1.942236 2.225090 0.052151 19 8 0 1.968603 -2.211502 0.060699 20 6 0 -1.306754 1.353046 0.292689 21 1 0 -1.155852 2.439199 0.180095 22 6 0 -1.304624 -1.359254 0.299831 23 1 0 -1.151799 -2.446352 0.199845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591125 0.8559401 0.6498486 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 468.5337089648 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008119 0.000373 -0.000858 Ang= -0.94 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) = -0.514620906068E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 -0.000417695 -0.000532051 0.001476857 2 1 0.000013442 -0.000220724 0.000236993 3 6 -0.000998686 0.000404626 0.002298691 4 1 -0.000072149 0.000163867 0.000221807 5 6 0.000111107 -0.000338406 -0.000029148 6 1 -0.000046376 -0.000001969 -0.000099789 7 1 -0.000072119 -0.000004464 0.000174769 8 6 -0.000008388 0.000217888 -0.000105982 9 1 0.000129210 0.000137718 -0.000231365 10 1 0.000106773 -0.000072004 0.000047212 11 8 0.000114091 -0.000420994 0.000240211 12 6 -0.000425215 0.000074458 -0.000299742 13 6 0.000009505 -0.000919079 -0.000006802 14 6 0.000842203 0.000012562 0.000063514 15 1 -0.000353932 -0.000154193 -0.000235281 16 6 -0.000039019 0.001120908 0.000194232 17 1 0.000288319 -0.000139869 0.000167220 18 8 0.000067162 0.000507715 -0.000158608 19 8 -0.000218233 0.000092474 -0.000112263 20 6 0.000695022 0.001346931 -0.001984744 21 1 -0.000104951 0.000137723 0.000059814 22 6 0.000412079 -0.001289524 -0.001771328 23 1 -0.000032153 -0.000123593 -0.000146265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298691 RMS 0.000601446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357157 RMS 0.000315094 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 9 10 15 16 18 22 23 24 25 26 27 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 --- -0.07956 0.00118 0.00352 0.00817 0.01026 Eigenvalues --- 0.01143 0.01194 0.01267 0.01876 0.01984 Eigenvalues --- 0.02227 0.02588 0.02684 0.03049 0.03267 Eigenvalues --- 0.03466 0.03835 0.03934 0.04091 0.04155 Eigenvalues --- 0.04425 0.04557 0.04733 0.05015 0.06098 Eigenvalues --- 0.06559 0.06703 0.07441 0.07740 0.08199 Eigenvalues --- 0.08625 0.09644 0.09781 0.10572 0.11087 Eigenvalues --- 0.12445 0.13352 0.16050 0.16938 0.26408 Eigenvalues --- 0.29873 0.31300 0.34678 0.36504 0.39228 Eigenvalues --- 0.39579 0.40076 0.40140 0.40308 0.40862 Eigenvalues --- 0.41061 0.41400 0.41879 0.44348 0.45478 Eigenvalues --- 0.45883 0.50345 0.52932 0.58338 0.65247 Eigenvalues --- 0.77792 0.96108 1.02092 Eigenvectors required to have negative eigenvalues: R23 R21 R3 D63 R5 1 0.58726 0.57320 -0.15195 0.14157 -0.13978 D11 D35 D48 D14 D58 1 0.12126 0.11704 -0.11531 0.11335 0.10798 RFO step: Lambda0=8.449270983D-07 Lambda=-8.40877556D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00999294 RMS(Int)= 0.00007753 Iteration 2 RMS(Cart)= 0.00008966 RMS(Int)= 0.00002015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07964 0.00006 0.00000 0.00024 0.00024 2.07989 R2 2.64047 0.00026 0.00000 0.00012 0.00011 2.64058 R3 2.62897 0.00235 0.00000 0.00340 0.00340 2.63237 R4 2.08004 0.00014 0.00000 -0.00016 -0.00016 2.07988 R5 2.62801 0.00236 0.00000 0.00437 0.00437 2.63238 R6 2.12128 0.00003 0.00000 -0.00017 -0.00017 2.12111 R7 2.12777 0.00001 0.00000 0.00022 0.00022 2.12799 R8 2.87708 0.00058 0.00000 0.00104 0.00105 2.87812 R9 2.81708 0.00018 0.00000 -0.00032 -0.00032 2.81676 R10 2.12838 0.00002 0.00000 -0.00033 -0.00033 2.12805 R11 2.12047 0.00003 0.00000 0.00057 0.00057 2.12105 R12 2.81692 0.00020 0.00000 -0.00025 -0.00024 2.81668 R13 2.66104 0.00080 0.00000 0.00131 0.00132 2.66237 R14 2.66188 0.00028 0.00000 0.00080 0.00081 2.66270 R15 2.81549 -0.00029 0.00000 -0.00097 -0.00097 2.81452 R16 2.30628 0.00040 0.00000 0.00028 0.00028 2.30655 R17 2.81411 -0.00007 0.00000 0.00013 0.00012 2.81424 R18 2.30675 -0.00014 0.00000 -0.00021 -0.00021 2.30654 R19 2.06559 0.00001 0.00000 -0.00027 -0.00027 2.06532 R20 2.66215 -0.00006 0.00000 -0.00025 -0.00026 2.66189 R21 4.08122 0.00011 0.00000 0.00510 0.00510 4.08632 R22 2.06506 0.00001 0.00000 0.00027 0.00027 2.06533 R23 4.09009 0.00034 0.00000 -0.00332 -0.00332 4.08678 R24 2.08314 0.00010 0.00000 0.00001 0.00001 2.08315 R25 2.08310 0.00011 0.00000 0.00006 0.00006 2.08316 A1 2.10335 -0.00036 0.00000 -0.00338 -0.00337 2.09998 A2 2.10719 0.00024 0.00000 -0.00015 -0.00014 2.10704 A3 2.06009 0.00013 0.00000 0.00335 0.00333 2.06342 A4 2.10014 0.00002 0.00000 -0.00012 -0.00011 2.10003 A5 2.06624 -0.00055 0.00000 -0.00296 -0.00298 2.06326 A6 2.10421 0.00052 0.00000 0.00308 0.00309 2.10730 A7 1.85631 0.00006 0.00000 0.00148 0.00146 1.85777 A8 1.91947 -0.00020 0.00000 -0.00088 -0.00085 1.91862 A9 1.92052 -0.00003 0.00000 0.00061 0.00064 1.92117 A10 1.90407 0.00004 0.00000 -0.00032 -0.00028 1.90379 A11 1.87833 -0.00019 0.00000 -0.00271 -0.00267 1.87566 A12 1.98048 0.00030 0.00000 0.00177 0.00165 1.98214 A13 1.90203 0.00008 0.00000 0.00145 0.00149 1.90352 A14 1.92038 -0.00005 0.00000 -0.00145 -0.00143 1.91895 A15 1.98195 0.00000 0.00000 0.00013 0.00001 1.98196 A16 1.85975 -0.00005 0.00000 -0.00180 -0.00182 1.85794 A17 1.87221 0.00003 0.00000 0.00324 0.00326 1.87547 A18 1.92280 -0.00001 0.00000 -0.00153 -0.00149 1.92131 A19 1.88409 0.00004 0.00000 0.00014 0.00014 1.88424 A20 1.90282 -0.00013 0.00000 -0.00003 -0.00004 1.90278 A21 2.02690 0.00047 0.00000 0.00144 0.00145 2.02835 A22 2.35343 -0.00034 0.00000 -0.00142 -0.00142 2.35201 A23 1.90391 -0.00032 0.00000 -0.00095 -0.00097 1.90294 A24 2.02758 0.00028 0.00000 0.00082 0.00083 2.02841 A25 2.35162 0.00005 0.00000 0.00017 0.00018 2.35180 A26 2.09893 0.00019 0.00000 0.00355 0.00355 2.10248 A27 1.86749 0.00002 0.00000 -0.00001 -0.00001 1.86748 A28 1.74609 -0.00020 0.00000 0.00076 0.00077 1.74686 A29 2.20255 -0.00015 0.00000 -0.00077 -0.00079 2.20176 A30 1.54865 -0.00008 0.00000 -0.00129 -0.00130 1.54735 A31 1.88172 0.00017 0.00000 -0.00444 -0.00445 1.87726 A32 1.86636 0.00039 0.00000 0.00091 0.00093 1.86729 A33 2.10581 -0.00021 0.00000 -0.00276 -0.00275 2.10306 A34 1.75301 -0.00035 0.00000 -0.00642 -0.00642 1.74660 A35 2.20206 -0.00018 0.00000 -0.00021 -0.00025 2.20181 A36 1.87234 0.00019 0.00000 0.00557 0.00556 1.87790 A37 1.54230 0.00007 0.00000 0.00393 0.00393 1.54623 A38 2.08977 0.00003 0.00000 0.00296 0.00291 2.09268 A39 1.69092 -0.00010 0.00000 -0.00180 -0.00177 1.68915 A40 2.09598 -0.00004 0.00000 -0.00196 -0.00196 2.09402 A41 1.66142 -0.00012 0.00000 -0.00612 -0.00614 1.65528 A42 2.02832 0.00006 0.00000 0.00057 0.00061 2.02892 A43 1.70750 0.00011 0.00000 0.00398 0.00398 1.71148 A44 2.09559 0.00017 0.00000 -0.00259 -0.00262 2.09297 A45 1.68932 0.00003 0.00000 -0.00094 -0.00091 1.68841 A46 2.09319 -0.00009 0.00000 0.00067 0.00067 2.09386 A47 1.65064 -0.00025 0.00000 0.00434 0.00431 1.65495 A48 2.02920 -0.00006 0.00000 -0.00013 -0.00011 2.02909 A49 1.70978 0.00018 0.00000 0.00201 0.00202 1.71179 D1 0.00056 0.00001 0.00000 -0.00011 -0.00011 0.00045 D2 -2.97220 0.00002 0.00000 -0.00037 -0.00038 -2.97259 D3 2.97380 0.00005 0.00000 -0.00133 -0.00133 2.97248 D4 0.00104 0.00005 0.00000 -0.00160 -0.00160 -0.00056 D5 -2.71392 -0.00017 0.00000 -0.00944 -0.00945 -2.72337 D6 1.82366 0.00003 0.00000 -0.00184 -0.00183 1.82183 D7 0.02224 -0.00003 0.00000 -0.00492 -0.00493 0.01731 D8 0.59642 -0.00014 0.00000 -0.00788 -0.00791 0.58851 D9 -1.14919 0.00005 0.00000 -0.00028 -0.00029 -1.14947 D10 -2.95061 -0.00001 0.00000 -0.00337 -0.00339 -2.95400 D11 -0.58331 0.00006 0.00000 -0.00397 -0.00395 -0.58726 D12 1.14996 -0.00018 0.00000 0.00000 -0.00001 1.14995 D13 2.95237 0.00002 0.00000 0.00197 0.00198 2.95435 D14 2.72752 0.00012 0.00000 -0.00392 -0.00390 2.72362 D15 -1.82239 -0.00012 0.00000 0.00005 0.00004 -1.82236 D16 -0.01999 0.00008 0.00000 0.00203 0.00203 -0.01795 D17 2.06628 -0.00010 0.00000 -0.03422 -0.03420 2.03208 D18 0.03307 -0.00006 0.00000 -0.03206 -0.03206 0.00101 D19 -2.13124 0.00000 0.00000 -0.02902 -0.02902 -2.16026 D20 0.03656 -0.00009 0.00000 -0.03532 -0.03532 0.00124 D21 -1.99665 -0.00005 0.00000 -0.03316 -0.03318 -2.02983 D22 2.12223 0.00001 0.00000 -0.03012 -0.03014 2.09209 D23 -2.05734 -0.00008 0.00000 -0.03280 -0.03280 -2.09014 D24 2.19264 -0.00004 0.00000 -0.03064 -0.03066 2.16197 D25 0.02832 0.00002 0.00000 -0.02761 -0.02762 0.00070 D26 2.70020 0.00003 0.00000 0.02102 0.02101 2.72120 D27 0.94495 0.00012 0.00000 0.01999 0.01998 0.96493 D28 -0.82155 0.00006 0.00000 0.01549 0.01548 -0.80607 D29 -1.56727 -0.00001 0.00000 0.02159 0.02160 -1.54567 D30 2.96068 0.00007 0.00000 0.02056 0.02057 2.98125 D31 1.19417 0.00001 0.00000 0.01606 0.01607 1.21024 D32 0.54120 0.00010 0.00000 0.02042 0.02042 0.56162 D33 -1.21404 0.00019 0.00000 0.01939 0.01939 -1.19465 D34 -2.98055 0.00013 0.00000 0.01489 0.01490 -2.96565 D35 -0.58690 0.00007 0.00000 0.02395 0.02394 -0.56296 D36 1.17554 -0.00011 0.00000 0.01878 0.01876 1.19430 D37 2.94490 -0.00003 0.00000 0.02020 0.02018 2.96509 D38 1.51568 0.00020 0.00000 0.02808 0.02807 1.54375 D39 -3.00506 0.00001 0.00000 0.02291 0.02290 -2.98217 D40 -1.23570 0.00009 0.00000 0.02433 0.02432 -1.21138 D41 -2.74990 0.00015 0.00000 0.02694 0.02695 -2.72295 D42 -0.98746 -0.00003 0.00000 0.02178 0.02178 -0.96568 D43 0.78190 0.00005 0.00000 0.02320 0.02320 0.80510 D44 0.01324 -0.00002 0.00000 -0.00409 -0.00409 0.00915 D45 -3.12106 0.00003 0.00000 -0.00315 -0.00315 -3.12421 D46 -0.01285 0.00000 0.00000 0.00417 0.00416 -0.00868 D47 3.11704 0.00004 0.00000 0.00764 0.00764 3.12468 D48 -2.68403 -0.00003 0.00000 -0.00238 -0.00238 -2.68642 D49 -0.00856 0.00003 0.00000 0.00245 0.00245 -0.00612 D50 1.95099 0.00015 0.00000 -0.00210 -0.00211 1.94888 D51 0.44832 -0.00008 0.00000 -0.00355 -0.00355 0.44477 D52 3.12379 -0.00002 0.00000 0.00128 0.00128 3.12507 D53 -1.19984 0.00009 0.00000 -0.00327 -0.00328 -1.20312 D54 0.00747 0.00002 0.00000 -0.00263 -0.00263 0.00485 D55 2.69253 0.00000 0.00000 -0.00655 -0.00655 2.68598 D56 -1.94426 -0.00017 0.00000 -0.00643 -0.00642 -1.95068 D57 -3.11933 -0.00003 0.00000 -0.00702 -0.00702 -3.12635 D58 -0.43427 -0.00005 0.00000 -0.01094 -0.01095 -0.44522 D59 1.21213 -0.00022 0.00000 -0.01082 -0.01081 1.20131 D60 0.00064 -0.00003 0.00000 0.00011 0.00011 0.00075 D61 -2.65191 -0.00002 0.00000 0.00514 0.00514 -2.64678 D62 1.86889 -0.00018 0.00000 -0.00444 -0.00443 1.86445 D63 2.64040 0.00016 0.00000 0.00682 0.00681 2.64721 D64 -0.01216 0.00017 0.00000 0.01185 0.01185 -0.00031 D65 -1.77454 0.00001 0.00000 0.00227 0.00227 -1.77227 D66 -1.86416 0.00011 0.00000 0.00111 0.00109 -1.86307 D67 1.76646 0.00013 0.00000 0.00614 0.00613 1.77259 D68 0.00408 -0.00004 0.00000 -0.00344 -0.00345 0.00063 D69 -0.94718 0.00008 0.00000 0.00302 0.00303 -0.94415 D70 -3.05621 0.00010 0.00000 0.00151 0.00154 -3.05467 D71 1.17794 0.00004 0.00000 0.00147 0.00148 1.17942 D72 -3.05080 -0.00008 0.00000 -0.00040 -0.00040 -3.05120 D73 1.12336 -0.00007 0.00000 -0.00191 -0.00189 1.12147 D74 -0.92568 -0.00012 0.00000 -0.00195 -0.00195 -0.92763 D75 1.00131 0.00008 0.00000 0.00191 0.00192 1.00323 D76 -1.10771 0.00009 0.00000 0.00040 0.00043 -1.10728 D77 3.12643 0.00003 0.00000 0.00036 0.00037 3.12680 D78 0.94117 0.00005 0.00000 0.00163 0.00162 0.94278 D79 3.05381 0.00018 0.00000 -0.00036 -0.00040 3.05340 D80 -1.18121 0.00010 0.00000 0.00070 0.00069 -1.18052 D81 -1.00594 -0.00030 0.00000 0.00145 0.00145 -1.00448 D82 1.10670 -0.00017 0.00000 -0.00054 -0.00057 1.10614 D83 -3.12831 -0.00026 0.00000 0.00053 0.00053 -3.12779 D84 3.05110 -0.00018 0.00000 -0.00091 -0.00092 3.05018 D85 -1.11944 -0.00005 0.00000 -0.00290 -0.00294 -1.12238 D86 0.92873 -0.00013 0.00000 -0.00184 -0.00185 0.92688 Item Value Threshold Converged? Maximum Force 0.002357 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.044943 0.001800 NO RMS Displacement 0.009991 0.001200 NO Predicted change in Energy=-4.240604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348845 0.201554 1.081156 2 1 0 -2.487586 0.833542 1.971508 3 6 0 -2.522055 -1.182494 1.164568 4 1 0 -2.798963 -1.651201 2.121128 5 6 0 -2.282143 -1.424602 -1.308743 6 1 0 -1.563752 -1.942126 -1.998644 7 1 0 -3.315985 -1.688604 -1.668662 8 6 0 -2.093553 0.083992 -1.399407 9 1 0 -3.036852 0.549057 -1.801945 10 1 0 -1.281208 0.324792 -2.135556 11 8 0 0.543122 -0.787263 2.366424 12 6 0 0.515319 0.313442 1.487462 13 6 0 0.231020 -1.943739 1.624438 14 6 0 0.156385 -0.163843 0.123049 15 1 0 0.476597 0.393365 -0.760950 16 6 0 -0.018676 -1.558972 0.207607 17 1 0 0.141004 -2.278918 -0.599034 18 8 0 0.785093 1.399527 1.974747 19 8 0 0.230866 -2.996737 2.241680 20 6 0 -1.802337 0.727882 -0.087061 21 1 0 -1.488483 1.784063 -0.121182 22 6 0 -2.139444 -1.960996 0.074623 23 1 0 -2.095387 -3.058333 0.170094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100629 0.000000 3 C 1.397336 2.171806 0.000000 4 H 2.171831 2.508643 1.100623 0.000000 5 C 2.891444 3.987664 2.496686 3.475984 0.000000 6 H 3.833654 4.931522 3.391356 4.310789 1.122444 7 H 3.474126 4.505363 2.985575 3.825077 1.126085 8 C 2.496436 3.475652 2.891638 3.987815 1.523037 9 H 2.984357 3.823816 3.473253 4.504246 2.169830 10 H 3.391500 4.310702 3.834375 4.932291 2.178502 11 O 3.315591 3.459503 3.316018 3.460649 4.679228 12 C 2.895003 3.085814 3.401136 3.904590 4.320341 13 C 3.398991 3.901867 2.893165 3.084328 3.897312 14 C 2.706966 3.376709 3.049009 3.865053 3.096120 15 H 3.378354 4.055425 3.896520 4.818291 3.348989 16 C 3.048315 3.864063 2.706366 3.376398 2.727756 17 H 3.895527 4.817113 3.377029 4.054222 2.665555 18 O 3.472062 3.321262 4.273225 4.708909 5.307065 19 O 4.269753 4.704680 3.468461 3.317358 4.625184 20 C 1.392991 2.172196 2.394599 3.395497 2.521093 21 H 2.165681 2.506202 3.394390 4.306547 3.512225 22 C 2.394489 3.395411 1.392995 2.172354 1.490564 23 H 3.394280 4.306460 2.165593 2.506307 2.211541 6 7 8 9 10 6 H 0.000000 7 H 1.800967 0.000000 8 C 2.178285 2.170007 0.000000 9 H 2.900811 2.258939 1.126115 0.000000 10 H 2.288557 2.900357 1.122410 1.801076 0.000000 11 O 4.982614 5.655708 4.678955 5.654844 4.983239 12 C 4.643604 5.352400 3.897804 4.847023 4.043996 13 C 4.043258 4.846736 4.319604 5.350993 4.644419 14 C 3.259255 4.194338 2.727915 3.796129 2.721532 15 H 3.339076 4.420657 2.666273 3.667729 2.232515 16 C 2.720590 3.795976 3.096278 4.194219 3.260823 17 H 2.231262 3.666517 3.349207 4.420770 3.341092 18 O 5.698381 6.295222 4.626246 5.440033 4.724325 19 O 4.723686 5.438946 5.305783 6.292976 5.699046 20 C 3.292418 3.260674 1.490522 2.120574 2.151834 21 H 4.173130 4.218278 2.211382 2.597624 2.496024 22 C 2.151793 2.120728 2.521278 3.259941 3.293370 23 H 2.496393 2.597506 3.512484 4.217648 4.174260 11 12 13 14 15 11 O 0.000000 12 C 1.408864 0.000000 13 C 1.409038 2.279134 0.000000 14 C 2.360285 1.489381 2.329757 0.000000 15 H 3.343468 2.250166 3.348498 1.092919 0.000000 16 C 2.360432 2.330045 1.489229 1.408609 2.234954 17 H 3.343751 3.348717 2.250394 2.234990 2.698136 18 O 2.234728 1.220576 3.406925 2.503634 2.931138 19 O 2.234915 3.406911 1.220571 3.538281 4.535303 20 C 3.717045 2.832386 3.768465 2.162386 2.399911 21 H 4.114282 2.960690 4.460985 2.561167 2.490961 22 C 3.718355 3.770536 2.832195 2.915979 3.617301 23 H 4.116231 4.463195 2.961353 3.667528 4.404108 16 17 18 19 20 16 C 0.000000 17 H 1.092927 0.000000 18 O 3.538579 4.535433 0.000000 19 O 2.503376 2.931381 4.439094 0.000000 20 C 2.915129 3.616565 3.375937 4.840427 0.000000 21 H 3.666649 4.403565 3.116077 5.603153 1.102355 22 C 2.162629 2.399027 4.843191 3.374502 2.714746 23 H 2.561683 2.490079 5.605930 3.115561 3.806236 21 22 23 21 H 0.000000 22 C 3.806252 0.000000 23 H 4.888964 1.102363 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 -0.847339 0.697424 1.436928 2 1 0 -0.350177 1.251854 2.247373 3 6 0 -0.848399 -0.699911 1.435506 4 1 0 -0.352466 -1.256787 2.245019 5 6 0 -2.402393 -0.759171 -0.517704 6 1 0 -2.352050 -1.140507 -1.572185 7 1 0 -3.377841 -1.127023 -0.091963 8 6 0 -2.401207 0.763864 -0.515832 9 1 0 -3.375666 1.131911 -0.087923 10 1 0 -2.351341 1.148049 -1.569264 11 8 0 2.156002 -0.001270 0.218358 12 6 0 1.468880 1.138980 -0.242715 13 6 0 1.466520 -1.140153 -0.243105 14 6 0 0.278125 0.704887 -1.024970 15 1 0 -0.140165 1.350366 -1.801412 16 6 0 0.277061 -0.703722 -1.025742 17 1 0 -0.142431 -1.347769 -1.802736 18 8 0 1.952763 2.218417 0.058080 19 8 0 1.947912 -2.220675 0.057774 20 6 0 -1.302782 1.357730 0.298073 21 1 0 -1.152090 2.444800 0.194360 22 6 0 -1.305526 -1.357013 0.295467 23 1 0 -1.156825 -2.444159 0.189605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577887 0.8575718 0.6506407 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 468.5793314729 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001202 -0.000447 0.002179 Ang= -0.29 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) = -0.515043215027E-01 A.U. after 13 cycles NFock= 12 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 0.000069808 -0.000103263 0.000133190 2 1 -0.000023063 0.000001818 0.000004491 3 6 -0.000008669 0.000143734 0.000005164 4 1 0.000000823 -0.000006021 -0.000001375 5 6 0.000070334 0.000017881 -0.000017431 6 1 -0.000014605 -0.000015696 -0.000005748 7 1 -0.000008043 -0.000004104 0.000009202 8 6 -0.000013031 -0.000072626 0.000005326 9 1 0.000013479 0.000020742 -0.000009514 10 1 -0.000005108 -0.000003524 -0.000008372 11 8 -0.000045754 -0.000107650 -0.000045550 12 6 -0.000074225 0.000015394 -0.000075073 13 6 0.000010733 -0.000035673 0.000031394 14 6 0.000026324 -0.000059743 0.000077707 15 1 -0.000058582 -0.000002551 -0.000039308 16 6 0.000020969 0.000141733 0.000046914 17 1 -0.000008404 0.000008754 -0.000008997 18 8 -0.000014873 -0.000007707 -0.000026150 19 8 0.000004168 0.000020786 0.000016050 20 6 -0.000008755 0.000004046 -0.000062556 21 1 0.000032267 -0.000002569 0.000013942 22 6 -0.000004808 0.000040834 -0.000036324 23 1 0.000039015 0.000005407 -0.000006984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143734 RMS 0.000046067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113435 RMS 0.000026482 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 9 10 16 18 19 23 24 25 26 27 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 --- -0.07917 0.00062 0.00387 0.00770 0.01025 Eigenvalues --- 0.01131 0.01195 0.01277 0.01862 0.01974 Eigenvalues --- 0.02255 0.02589 0.02663 0.03031 0.03273 Eigenvalues --- 0.03445 0.03833 0.03945 0.04082 0.04146 Eigenvalues --- 0.04415 0.04560 0.04719 0.04999 0.06088 Eigenvalues --- 0.06557 0.06626 0.07372 0.07448 0.08210 Eigenvalues --- 0.08643 0.09651 0.09783 0.10549 0.11036 Eigenvalues --- 0.12456 0.13376 0.16051 0.16992 0.26358 Eigenvalues --- 0.29922 0.31399 0.34762 0.36543 0.39279 Eigenvalues --- 0.39631 0.40078 0.40144 0.40316 0.40869 Eigenvalues --- 0.41075 0.41403 0.41938 0.44464 0.45499 Eigenvalues --- 0.45947 0.50291 0.52917 0.58358 0.65327 Eigenvalues --- 0.77787 0.96110 1.02098 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.59319 0.57243 -0.15043 -0.13866 0.13616 D11 D35 D14 D48 D58 1 0.12226 0.11413 0.11189 -0.11100 0.10976 RFO step: Lambda0=6.265152684D-08 Lambda=-7.21553331D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060971 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00001 0.00000 0.00001 0.00001 2.07989 R2 2.64058 -0.00011 0.00000 -0.00011 -0.00011 2.64047 R3 2.63237 0.00006 0.00000 0.00010 0.00010 2.63248 R4 2.07988 0.00000 0.00000 0.00002 0.00002 2.07989 R5 2.63238 0.00005 0.00000 -0.00001 -0.00001 2.63237 R6 2.12111 0.00000 0.00000 -0.00001 -0.00001 2.12110 R7 2.12799 0.00001 0.00000 0.00006 0.00006 2.12805 R8 2.87812 -0.00005 0.00000 -0.00030 -0.00030 2.87783 R9 2.81676 -0.00002 0.00000 -0.00011 -0.00011 2.81665 R10 2.12805 0.00000 0.00000 0.00000 0.00000 2.12804 R11 2.12105 0.00000 0.00000 0.00005 0.00005 2.12109 R12 2.81668 0.00002 0.00000 0.00000 0.00000 2.81668 R13 2.66237 0.00005 0.00000 0.00025 0.00025 2.66262 R14 2.66270 -0.00009 0.00000 -0.00024 -0.00024 2.66246 R15 2.81452 -0.00011 0.00000 -0.00020 -0.00020 2.81432 R16 2.30655 -0.00002 0.00000 -0.00002 -0.00002 2.30653 R17 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R18 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30655 R19 2.06532 0.00001 0.00000 0.00001 0.00001 2.06533 R20 2.66189 -0.00011 0.00000 -0.00010 -0.00010 2.66179 R21 4.08632 -0.00009 0.00000 0.00016 0.00016 4.08648 R22 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R23 4.08678 -0.00005 0.00000 -0.00009 -0.00009 4.08669 R24 2.08315 0.00001 0.00000 0.00001 0.00001 2.08316 R25 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A1 2.09998 0.00001 0.00000 0.00011 0.00011 2.10009 A2 2.10704 0.00003 0.00000 0.00021 0.00021 2.10726 A3 2.06342 -0.00004 0.00000 -0.00025 -0.00025 2.06318 A4 2.10003 0.00000 0.00000 0.00017 0.00017 2.10020 A5 2.06326 0.00002 0.00000 0.00001 0.00001 2.06328 A6 2.10730 -0.00001 0.00000 -0.00022 -0.00022 2.10708 A7 1.85777 -0.00001 0.00000 -0.00016 -0.00016 1.85761 A8 1.91862 0.00001 0.00000 0.00026 0.00026 1.91888 A9 1.92117 0.00000 0.00000 0.00016 0.00016 1.92132 A10 1.90379 0.00001 0.00000 0.00008 0.00008 1.90387 A11 1.87566 0.00000 0.00000 -0.00020 -0.00020 1.87545 A12 1.98214 -0.00002 0.00000 -0.00014 -0.00014 1.98200 A13 1.90352 0.00002 0.00000 0.00035 0.00035 1.90388 A14 1.91895 -0.00001 0.00000 -0.00014 -0.00014 1.91882 A15 1.98196 0.00000 0.00000 0.00004 0.00004 1.98199 A16 1.85794 -0.00001 0.00000 -0.00018 -0.00018 1.85776 A17 1.87547 -0.00001 0.00000 -0.00003 -0.00003 1.87545 A18 1.92131 0.00001 0.00000 -0.00005 -0.00005 1.92126 A19 1.88424 0.00001 0.00000 0.00007 0.00007 1.88431 A20 1.90278 -0.00001 0.00000 -0.00003 -0.00003 1.90275 A21 2.02835 0.00003 0.00000 -0.00004 -0.00004 2.02831 A22 2.35201 -0.00002 0.00000 0.00008 0.00008 2.35209 A23 1.90294 -0.00005 0.00000 -0.00015 -0.00015 1.90280 A24 2.02841 0.00000 0.00000 0.00001 0.00001 2.02842 A25 2.35180 0.00005 0.00000 0.00014 0.00014 2.35193 A26 2.10248 0.00003 0.00000 0.00059 0.00059 2.10307 A27 1.86748 0.00000 0.00000 -0.00007 -0.00007 1.86740 A28 1.74686 -0.00005 0.00000 -0.00043 -0.00043 1.74643 A29 2.20176 -0.00001 0.00000 -0.00005 -0.00005 2.20171 A30 1.54735 -0.00001 0.00000 -0.00055 -0.00055 1.54679 A31 1.87726 0.00004 0.00000 0.00013 0.00013 1.87739 A32 1.86729 0.00005 0.00000 0.00018 0.00018 1.86747 A33 2.10306 -0.00001 0.00000 0.00013 0.00013 2.10319 A34 1.74660 -0.00003 0.00000 -0.00055 -0.00055 1.74604 A35 2.20181 -0.00002 0.00000 -0.00006 -0.00006 2.20175 A36 1.87790 -0.00003 0.00000 -0.00026 -0.00026 1.87764 A37 1.54623 0.00002 0.00000 0.00026 0.00026 1.54649 A38 2.09268 0.00003 0.00000 0.00040 0.00040 2.09308 A39 1.68915 -0.00002 0.00000 -0.00031 -0.00031 1.68884 A40 2.09402 -0.00001 0.00000 -0.00012 -0.00012 2.09390 A41 1.65528 0.00000 0.00000 -0.00017 -0.00017 1.65511 A42 2.02892 0.00000 0.00000 0.00000 0.00000 2.02892 A43 1.71148 0.00000 0.00000 -0.00022 -0.00022 1.71126 A44 2.09297 0.00002 0.00000 0.00009 0.00009 2.09306 A45 1.68841 -0.00002 0.00000 0.00017 0.00017 1.68858 A46 2.09386 0.00000 0.00000 0.00010 0.00010 2.09395 A47 1.65495 0.00002 0.00000 0.00024 0.00024 1.65519 A48 2.02909 -0.00002 0.00000 -0.00011 -0.00011 2.02899 A49 1.71179 -0.00001 0.00000 -0.00061 -0.00061 1.71118 D1 0.00045 -0.00001 0.00000 -0.00038 -0.00038 0.00007 D2 -2.97259 0.00000 0.00000 -0.00013 -0.00013 -2.97272 D3 2.97248 0.00001 0.00000 0.00016 0.00016 2.97264 D4 -0.00056 0.00002 0.00000 0.00041 0.00041 -0.00015 D5 -2.72337 -0.00001 0.00000 -0.00014 -0.00014 -2.72351 D6 1.82183 0.00001 0.00000 0.00016 0.00016 1.82199 D7 0.01731 0.00002 0.00000 0.00064 0.00064 0.01795 D8 0.58851 -0.00002 0.00000 -0.00068 -0.00068 0.58783 D9 -1.14947 -0.00001 0.00000 -0.00037 -0.00037 -1.14985 D10 -2.95400 0.00001 0.00000 0.00011 0.00011 -2.95389 D11 -0.58726 -0.00001 0.00000 -0.00044 -0.00044 -0.58770 D12 1.14995 0.00001 0.00000 -0.00004 -0.00004 1.14992 D13 2.95435 -0.00002 0.00000 -0.00063 -0.00063 2.95373 D14 2.72362 0.00000 0.00000 -0.00023 -0.00023 2.72339 D15 -1.82236 0.00001 0.00000 0.00017 0.00017 -1.82218 D16 -0.01795 -0.00001 0.00000 -0.00042 -0.00042 -0.01837 D17 2.03208 0.00000 0.00000 -0.00143 -0.00143 2.03065 D18 0.00101 0.00000 0.00000 -0.00134 -0.00134 -0.00033 D19 -2.16026 0.00000 0.00000 -0.00119 -0.00119 -2.16145 D20 0.00124 -0.00001 0.00000 -0.00142 -0.00142 -0.00018 D21 -2.02983 -0.00001 0.00000 -0.00133 -0.00133 -2.03116 D22 2.09209 -0.00001 0.00000 -0.00119 -0.00119 2.09090 D23 -2.09014 0.00000 0.00000 -0.00113 -0.00113 -2.09127 D24 2.16197 0.00000 0.00000 -0.00104 -0.00104 2.16093 D25 0.00070 0.00000 0.00000 -0.00089 -0.00089 -0.00019 D26 2.72120 0.00000 0.00000 0.00105 0.00105 2.72225 D27 0.96493 0.00001 0.00000 0.00069 0.00069 0.96563 D28 -0.80607 0.00002 0.00000 0.00128 0.00128 -0.80479 D29 -1.54567 -0.00001 0.00000 0.00082 0.00082 -1.54485 D30 2.98125 0.00000 0.00000 0.00047 0.00047 2.98171 D31 1.21024 0.00001 0.00000 0.00105 0.00105 1.21129 D32 0.56162 -0.00001 0.00000 0.00070 0.00070 0.56232 D33 -1.19465 0.00000 0.00000 0.00034 0.00034 -1.19431 D34 -2.96565 0.00001 0.00000 0.00092 0.00092 -2.96473 D35 -0.56296 0.00000 0.00000 0.00087 0.00087 -0.56209 D36 1.19430 -0.00002 0.00000 0.00048 0.00048 1.19479 D37 2.96509 -0.00002 0.00000 0.00015 0.00015 2.96523 D38 1.54375 0.00002 0.00000 0.00132 0.00132 1.54507 D39 -2.98217 0.00000 0.00000 0.00093 0.00093 -2.98123 D40 -1.21138 0.00000 0.00000 0.00059 0.00059 -1.21079 D41 -2.72295 0.00001 0.00000 0.00106 0.00106 -2.72189 D42 -0.96568 -0.00001 0.00000 0.00068 0.00068 -0.96501 D43 0.80510 -0.00001 0.00000 0.00034 0.00034 0.80544 D44 0.00915 0.00000 0.00000 0.00006 0.00006 0.00921 D45 -3.12421 0.00000 0.00000 -0.00020 -0.00020 -3.12441 D46 -0.00868 0.00000 0.00000 -0.00022 -0.00022 -0.00890 D47 3.12468 0.00001 0.00000 -0.00016 -0.00016 3.12452 D48 -2.68642 -0.00002 0.00000 -0.00072 -0.00072 -2.68713 D49 -0.00612 0.00001 0.00000 0.00013 0.00013 -0.00599 D50 1.94888 0.00003 0.00000 0.00007 0.00007 1.94895 D51 0.44477 -0.00002 0.00000 -0.00038 -0.00038 0.44439 D52 3.12507 0.00001 0.00000 0.00046 0.00046 3.12553 D53 -1.20312 0.00003 0.00000 0.00040 0.00040 -1.20272 D54 0.00485 0.00001 0.00000 0.00030 0.00030 0.00514 D55 2.68598 0.00003 0.00000 0.00075 0.00075 2.68673 D56 -1.95068 0.00003 0.00000 0.00075 0.00075 -1.94993 D57 -3.12635 -0.00001 0.00000 0.00023 0.00023 -3.12612 D58 -0.44522 0.00001 0.00000 0.00068 0.00068 -0.44454 D59 1.20131 0.00001 0.00000 0.00068 0.00068 1.20200 D60 0.00075 -0.00001 0.00000 -0.00025 -0.00025 0.00050 D61 -2.64678 -0.00003 0.00000 -0.00081 -0.00081 -2.64758 D62 1.86445 -0.00003 0.00000 -0.00091 -0.00091 1.86355 D63 2.64721 0.00003 0.00000 0.00087 0.00087 2.64809 D64 -0.00031 0.00001 0.00000 0.00032 0.00032 0.00001 D65 -1.77227 0.00001 0.00000 0.00022 0.00022 -1.77205 D66 -1.86307 0.00004 0.00000 0.00022 0.00022 -1.86285 D67 1.77259 0.00001 0.00000 -0.00034 -0.00034 1.77225 D68 0.00063 0.00001 0.00000 -0.00044 -0.00044 0.00019 D69 -0.94415 0.00003 0.00000 0.00086 0.00086 -0.94329 D70 -3.05467 0.00000 0.00000 0.00054 0.00054 -3.05413 D71 1.17942 0.00001 0.00000 0.00061 0.00061 1.18003 D72 -3.05120 0.00001 0.00000 0.00040 0.00040 -3.05080 D73 1.12147 -0.00002 0.00000 0.00008 0.00008 1.12155 D74 -0.92763 -0.00002 0.00000 0.00015 0.00015 -0.92747 D75 1.00323 0.00002 0.00000 0.00064 0.00064 1.00387 D76 -1.10728 -0.00001 0.00000 0.00032 0.00032 -1.10696 D77 3.12680 0.00000 0.00000 0.00039 0.00039 3.12720 D78 0.94278 0.00001 0.00000 0.00016 0.00016 0.94295 D79 3.05340 0.00003 0.00000 0.00032 0.00032 3.05373 D80 -1.18052 0.00001 0.00000 0.00016 0.00016 -1.18036 D81 -1.00448 -0.00002 0.00000 0.00028 0.00028 -1.00421 D82 1.10614 0.00000 0.00000 0.00044 0.00044 1.10658 D83 -3.12779 -0.00002 0.00000 0.00028 0.00028 -3.12751 D84 3.05018 0.00000 0.00000 0.00030 0.00030 3.05048 D85 -1.12238 0.00002 0.00000 0.00046 0.00046 -1.12192 D86 0.92688 0.00000 0.00000 0.00030 0.00030 0.92718 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003348 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-3.294640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348374 0.201825 1.081387 2 1 0 -2.487122 0.833919 1.971666 3 6 0 -2.521610 -1.182161 1.164789 4 1 0 -2.798230 -1.651073 2.121342 5 6 0 -2.282371 -1.424618 -1.308560 6 1 0 -1.564849 -1.942732 -1.998917 7 1 0 -3.316618 -1.688353 -1.667609 8 6 0 -2.093300 0.083740 -1.399511 9 1 0 -3.036052 0.549334 -1.802714 10 1 0 -1.280471 0.323960 -2.135351 11 8 0 0.542105 -0.787693 2.366415 12 6 0 0.514452 0.313324 1.487627 13 6 0 0.230917 -1.944050 1.624101 14 6 0 0.156474 -0.163751 0.123004 15 1 0 0.476148 0.393686 -0.761054 16 6 0 -0.018316 -1.558878 0.207298 17 1 0 0.141346 -2.278575 -0.599567 18 8 0 0.783321 1.399383 1.975438 19 8 0 0.230947 -2.997186 2.241111 20 6 0 -1.802358 0.727906 -0.087237 21 1 0 -1.488306 1.784029 -0.121528 22 6 0 -2.139113 -1.960671 0.074816 23 1 0 -2.094482 -3.057978 0.170354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100632 0.000000 3 C 1.397277 2.171824 0.000000 4 H 2.171890 2.508860 1.100632 0.000000 5 C 2.891629 3.987831 2.496693 3.475862 0.000000 6 H 3.834229 4.932130 3.391592 4.310780 1.122440 7 H 3.473795 4.504914 2.985087 3.824430 1.126117 8 C 2.496770 3.476018 2.891641 3.987845 1.522880 9 H 2.985248 3.824691 3.474018 4.505171 2.169956 10 H 3.391569 4.310877 3.834026 4.931915 2.178282 11 O 3.314410 3.458565 3.314493 3.458804 4.678544 12 C 2.893654 3.084600 3.399761 3.903115 4.319874 13 C 3.398832 3.902006 2.892723 3.083636 3.897040 14 C 2.706734 3.376611 3.048707 3.864681 3.096308 15 H 3.377770 4.054940 3.895988 4.817758 3.348943 16 C 3.048488 3.864386 2.706508 3.376386 2.727965 17 H 3.895728 4.817438 3.377338 4.054406 2.665768 18 O 3.470012 3.318970 4.271311 4.706812 5.306419 19 O 4.269840 4.705090 3.468337 3.316968 4.624922 20 C 1.393046 2.172378 2.394420 3.395456 2.520992 21 H 2.165662 2.506353 3.394203 4.306541 3.512121 22 C 2.394445 3.395422 1.392991 2.172223 1.490505 23 H 3.394225 4.306479 2.165648 2.506192 2.211415 6 7 8 9 10 6 H 0.000000 7 H 1.800879 0.000000 8 C 2.178334 2.169953 0.000000 9 H 2.900573 2.259251 1.126113 0.000000 10 H 2.288532 2.900703 1.122434 1.800973 0.000000 11 O 4.982920 5.654581 4.678350 5.654422 4.982315 12 C 4.644272 5.351572 3.897261 4.846454 4.043245 13 C 4.043641 4.846209 4.319276 5.350991 4.643452 14 C 3.260410 4.194410 2.727781 3.795932 2.720817 15 H 3.340183 4.420611 2.665663 3.666719 2.231427 16 C 2.721486 3.796160 3.096060 4.194214 3.259773 17 H 2.232056 3.666959 3.348744 4.420462 3.339668 18 O 5.699047 6.294077 4.625597 5.439175 4.723808 19 O 4.723833 5.438415 5.305503 6.293140 5.698054 20 C 3.292907 3.260194 1.490523 2.120554 2.151815 21 H 4.173631 4.217882 2.211389 2.597378 2.496093 22 C 2.151852 2.120547 2.520983 3.260329 3.292665 23 H 2.496001 2.597614 3.512104 4.218087 4.173296 11 12 13 14 15 11 O 0.000000 12 C 1.408997 0.000000 13 C 1.408911 2.279200 0.000000 14 C 2.360277 1.489276 2.329871 0.000000 15 H 3.343811 2.250443 3.348748 1.092926 0.000000 16 C 2.360209 2.329855 1.489230 1.408558 2.234884 17 H 3.343709 3.348660 2.250473 2.234909 2.697989 18 O 2.234805 1.220564 3.406924 2.503565 2.931582 19 O 2.234811 3.406991 1.220573 3.538401 4.535541 20 C 3.716714 2.831905 3.768585 2.162470 2.399442 21 H 4.114145 2.960304 4.461113 2.561045 2.490207 22 C 3.717019 3.769415 2.831537 2.915641 3.616803 23 H 4.114422 4.461773 2.960016 3.666824 4.403368 16 17 18 19 20 16 C 0.000000 17 H 1.092926 0.000000 18 O 3.538397 4.535434 0.000000 19 O 2.503450 2.931533 4.439091 0.000000 20 C 2.915294 3.616545 3.375092 4.840646 0.000000 21 H 3.666610 4.403299 3.115367 5.603385 1.102362 22 C 2.162583 2.399239 4.841792 3.374075 2.714427 23 H 2.561080 2.489814 5.604298 3.114378 3.805865 21 22 23 21 H 0.000000 22 C 3.805901 0.000000 23 H 4.888526 1.102362 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 -0.846693 0.698207 1.436527 2 1 0 -0.349629 1.253377 2.246530 3 6 0 -0.847199 -0.699070 1.435855 4 1 0 -0.350629 -1.255482 2.245308 5 6 0 -2.402127 -0.760426 -0.516556 6 1 0 -2.352789 -1.142957 -1.570647 7 1 0 -3.377008 -1.128302 -0.089456 8 6 0 -2.401425 0.762454 -0.516046 9 1 0 -3.376037 1.130949 -0.088878 10 1 0 -2.351385 1.145574 -1.569883 11 8 0 2.155453 -0.000736 0.218368 12 6 0 1.467957 1.139304 -0.243074 13 6 0 1.466748 -1.139895 -0.243183 14 6 0 0.277718 0.704645 -1.025599 15 1 0 -0.141463 1.349707 -1.801918 16 6 0 0.277249 -0.703913 -1.026010 17 1 0 -0.142343 -1.348282 -1.802681 18 8 0 1.951189 2.218931 0.058036 19 8 0 1.948638 -2.220158 0.057834 20 6 0 -1.303311 1.357447 0.297457 21 1 0 -1.153074 2.444503 0.192874 22 6 0 -1.304425 -1.356980 0.296328 23 1 0 -1.154842 -2.444022 0.190652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578079 0.8578179 0.6508022 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 468.6012972886 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 -0.000082 -0.000192 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) = -0.515047025676E-01 A.U. after 12 cycles NFock= 11 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 0.000033933 -0.000027281 -0.000004215 2 1 -0.000003708 0.000002022 -0.000008778 3 6 -0.000002392 0.000030234 0.000034979 4 1 -0.000000220 0.000010262 0.000005994 5 6 -0.000001228 -0.000048103 -0.000024570 6 1 0.000002958 -0.000002115 0.000004021 7 1 -0.000006392 0.000004487 0.000001891 8 6 0.000015705 0.000034704 -0.000007281 9 1 -0.000001755 -0.000002896 -0.000003601 10 1 -0.000004658 0.000010360 -0.000007856 11 8 -0.000006436 0.000035232 -0.000017942 12 6 -0.000054928 -0.000009919 0.000002855 13 6 0.000007557 -0.000033251 -0.000017596 14 6 0.000032105 -0.000092662 0.000047007 15 1 -0.000015506 0.000001210 -0.000007539 16 6 0.000005893 0.000089195 -0.000001725 17 1 -0.000010095 0.000004639 -0.000006435 18 8 0.000001323 -0.000002347 -0.000013284 19 8 -0.000002390 -0.000001419 0.000005110 20 6 -0.000017814 0.000036433 0.000024540 21 1 0.000016674 0.000001010 0.000007044 22 6 0.000002725 -0.000035705 -0.000019393 23 1 0.000008648 -0.000004093 0.000006770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092662 RMS 0.000024107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063591 RMS 0.000011861 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 9 10 16 18 19 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07893 0.00058 0.00396 0.00720 0.01004 Eigenvalues --- 0.01108 0.01217 0.01251 0.01861 0.01971 Eigenvalues --- 0.02252 0.02582 0.02633 0.03015 0.03267 Eigenvalues --- 0.03447 0.03820 0.03965 0.04058 0.04129 Eigenvalues --- 0.04405 0.04564 0.04701 0.04958 0.06066 Eigenvalues --- 0.06328 0.06605 0.07112 0.07449 0.08280 Eigenvalues --- 0.08690 0.09656 0.09788 0.10538 0.11007 Eigenvalues --- 0.12496 0.13388 0.16057 0.17029 0.26238 Eigenvalues --- 0.29939 0.31501 0.34785 0.36560 0.39307 Eigenvalues --- 0.39638 0.40078 0.40143 0.40325 0.40872 Eigenvalues --- 0.41079 0.41405 0.41956 0.44519 0.45492 Eigenvalues --- 0.45965 0.50210 0.52859 0.58371 0.65394 Eigenvalues --- 0.77716 0.96103 1.02091 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.59526 0.57152 -0.15212 -0.13781 0.13344 D11 D35 D14 D58 D48 1 0.12324 0.11352 0.11103 0.10957 -0.10906 RFO step: Lambda0=2.051638096D-10 Lambda=-3.98762854D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206938 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 -0.00001 0.00000 0.00001 0.00001 2.07990 R2 2.64047 -0.00001 0.00000 0.00002 0.00003 2.64050 R3 2.63248 -0.00001 0.00000 -0.00022 -0.00022 2.63226 R4 2.07989 0.00000 0.00000 -0.00002 -0.00002 2.07987 R5 2.63237 0.00004 0.00000 0.00030 0.00030 2.63267 R6 2.12110 0.00000 0.00000 -0.00009 -0.00009 2.12102 R7 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R8 2.87783 0.00005 0.00000 0.00061 0.00061 2.87844 R9 2.81665 0.00002 0.00000 0.00011 0.00011 2.81676 R10 2.12804 0.00000 0.00000 -0.00002 -0.00002 2.12802 R11 2.12109 0.00000 0.00000 0.00002 0.00002 2.12111 R12 2.81668 0.00002 0.00000 -0.00002 -0.00002 2.81666 R13 2.66262 -0.00003 0.00000 -0.00029 -0.00029 2.66233 R14 2.66246 0.00001 0.00000 0.00031 0.00031 2.66276 R15 2.81432 -0.00004 0.00000 -0.00010 -0.00010 2.81422 R16 2.30653 -0.00001 0.00000 0.00004 0.00004 2.30657 R17 2.81424 -0.00001 0.00000 -0.00001 -0.00001 2.81423 R18 2.30655 0.00000 0.00000 -0.00004 -0.00004 2.30650 R19 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R20 2.66179 -0.00006 0.00000 -0.00028 -0.00028 2.66151 R21 4.08648 -0.00002 0.00000 -0.00013 -0.00013 4.08635 R22 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06532 R23 4.08669 -0.00001 0.00000 -0.00076 -0.00076 4.08593 R24 2.08316 0.00001 0.00000 0.00002 0.00002 2.08318 R25 2.08316 0.00001 0.00000 0.00000 0.00000 2.08316 A1 2.10009 0.00000 0.00000 -0.00001 -0.00001 2.10008 A2 2.10726 -0.00001 0.00000 -0.00044 -0.00044 2.10681 A3 2.06318 0.00002 0.00000 0.00047 0.00047 2.06365 A4 2.10020 -0.00001 0.00000 -0.00027 -0.00027 2.09993 A5 2.06328 -0.00001 0.00000 -0.00021 -0.00021 2.06307 A6 2.10708 0.00002 0.00000 0.00048 0.00048 2.10756 A7 1.85761 0.00000 0.00000 0.00038 0.00038 1.85799 A8 1.91888 0.00000 0.00000 -0.00002 -0.00002 1.91886 A9 1.92132 0.00000 0.00000 0.00012 0.00012 1.92145 A10 1.90387 0.00000 0.00000 -0.00022 -0.00022 1.90365 A11 1.87545 0.00000 0.00000 -0.00023 -0.00022 1.87523 A12 1.98200 -0.00001 0.00000 -0.00001 -0.00002 1.98198 A13 1.90388 0.00000 0.00000 -0.00032 -0.00032 1.90356 A14 1.91882 0.00000 0.00000 0.00021 0.00021 1.91902 A15 1.98199 -0.00001 0.00000 0.00003 0.00002 1.98202 A16 1.85776 0.00000 0.00000 -0.00022 -0.00022 1.85754 A17 1.87545 0.00000 0.00000 0.00036 0.00036 1.87581 A18 1.92126 0.00000 0.00000 -0.00007 -0.00007 1.92118 A19 1.88431 0.00000 0.00000 0.00002 0.00002 1.88433 A20 1.90275 0.00000 0.00000 -0.00005 -0.00005 1.90270 A21 2.02831 0.00001 0.00000 0.00031 0.00031 2.02862 A22 2.35209 -0.00001 0.00000 -0.00026 -0.00026 2.35182 A23 1.90280 -0.00002 0.00000 -0.00010 -0.00010 1.90269 A24 2.02842 0.00001 0.00000 -0.00008 -0.00008 2.02833 A25 2.35193 0.00001 0.00000 0.00019 0.00019 2.35212 A26 2.10307 0.00000 0.00000 0.00003 0.00003 2.10310 A27 1.86740 0.00001 0.00000 0.00019 0.00019 1.86760 A28 1.74643 -0.00004 0.00000 -0.00030 -0.00030 1.74613 A29 2.20171 -0.00001 0.00000 0.00014 0.00014 2.20185 A30 1.54679 0.00000 0.00000 -0.00030 -0.00030 1.54650 A31 1.87739 0.00002 0.00000 -0.00014 -0.00015 1.87724 A32 1.86747 0.00001 0.00000 -0.00006 -0.00006 1.86741 A33 2.10319 0.00000 0.00000 0.00042 0.00042 2.10361 A34 1.74604 -0.00002 0.00000 -0.00175 -0.00175 1.74430 A35 2.20175 0.00000 0.00000 -0.00004 -0.00004 2.20171 A36 1.87764 0.00001 0.00000 0.00046 0.00046 1.87810 A37 1.54649 0.00000 0.00000 0.00050 0.00050 1.54699 A38 2.09308 0.00001 0.00000 0.00021 0.00020 2.09328 A39 1.68884 -0.00002 0.00000 -0.00071 -0.00071 1.68813 A40 2.09390 0.00000 0.00000 0.00003 0.00003 2.09393 A41 1.65511 0.00000 0.00000 -0.00012 -0.00012 1.65498 A42 2.02892 0.00000 0.00000 0.00015 0.00015 2.02907 A43 1.71126 0.00001 0.00000 -0.00015 -0.00015 1.71111 A44 2.09306 0.00000 0.00000 -0.00058 -0.00058 2.09248 A45 1.68858 -0.00002 0.00000 0.00030 0.00030 1.68888 A46 2.09395 0.00000 0.00000 -0.00006 -0.00006 2.09389 A47 1.65519 0.00001 0.00000 0.00036 0.00036 1.65555 A48 2.02899 0.00000 0.00000 0.00047 0.00047 2.02946 A49 1.71118 0.00001 0.00000 -0.00025 -0.00025 1.71094 D1 0.00007 0.00000 0.00000 -0.00047 -0.00047 -0.00040 D2 -2.97272 0.00000 0.00000 -0.00055 -0.00055 -2.97327 D3 2.97264 0.00000 0.00000 -0.00041 -0.00041 2.97223 D4 -0.00015 0.00000 0.00000 -0.00049 -0.00049 -0.00064 D5 -2.72351 0.00000 0.00000 -0.00040 -0.00041 -2.72392 D6 1.82199 0.00000 0.00000 0.00013 0.00013 1.82212 D7 0.01795 0.00001 0.00000 0.00073 0.00073 0.01868 D8 0.58783 0.00000 0.00000 -0.00051 -0.00051 0.58732 D9 -1.14985 0.00000 0.00000 0.00002 0.00002 -1.14983 D10 -2.95389 0.00001 0.00000 0.00062 0.00062 -2.95327 D11 -0.58770 0.00000 0.00000 -0.00068 -0.00068 -0.58838 D12 1.14992 0.00000 0.00000 -0.00020 -0.00020 1.14972 D13 2.95373 -0.00001 0.00000 -0.00032 -0.00032 2.95341 D14 2.72339 0.00001 0.00000 -0.00068 -0.00068 2.72271 D15 -1.82218 0.00000 0.00000 -0.00020 -0.00020 -1.82238 D16 -0.01837 0.00000 0.00000 -0.00032 -0.00032 -0.01869 D17 2.03065 0.00000 0.00000 -0.00413 -0.00413 2.02651 D18 -0.00033 0.00000 0.00000 -0.00380 -0.00380 -0.00413 D19 -2.16145 0.00000 0.00000 -0.00388 -0.00388 -2.16534 D20 -0.00018 0.00000 0.00000 -0.00445 -0.00445 -0.00463 D21 -2.03116 0.00000 0.00000 -0.00412 -0.00412 -2.03528 D22 2.09090 0.00000 0.00000 -0.00420 -0.00420 2.08670 D23 -2.09127 0.00000 0.00000 -0.00400 -0.00400 -2.09527 D24 2.16093 0.00000 0.00000 -0.00367 -0.00367 2.15727 D25 -0.00019 0.00000 0.00000 -0.00375 -0.00375 -0.00394 D26 2.72225 -0.00001 0.00000 0.00298 0.00298 2.72524 D27 0.96563 0.00001 0.00000 0.00252 0.00252 0.96815 D28 -0.80479 0.00000 0.00000 0.00253 0.00253 -0.80226 D29 -1.54485 -0.00001 0.00000 0.00337 0.00337 -1.54147 D30 2.98171 0.00001 0.00000 0.00291 0.00291 2.98463 D31 1.21129 0.00000 0.00000 0.00292 0.00292 1.21421 D32 0.56232 -0.00001 0.00000 0.00293 0.00293 0.56525 D33 -1.19431 0.00001 0.00000 0.00247 0.00247 -1.19184 D34 -2.96473 0.00000 0.00000 0.00247 0.00247 -2.96226 D35 -0.56209 0.00000 0.00000 0.00286 0.00286 -0.55924 D36 1.19479 -0.00002 0.00000 0.00199 0.00199 1.19678 D37 2.96523 -0.00001 0.00000 0.00179 0.00179 2.96702 D38 1.54507 0.00001 0.00000 0.00272 0.00272 1.54779 D39 -2.98123 -0.00001 0.00000 0.00185 0.00185 -2.97938 D40 -1.21079 0.00000 0.00000 0.00165 0.00165 -1.20914 D41 -2.72189 0.00000 0.00000 0.00262 0.00262 -2.71927 D42 -0.96501 -0.00002 0.00000 0.00176 0.00176 -0.96325 D43 0.80544 -0.00001 0.00000 0.00155 0.00155 0.80699 D44 0.00921 0.00000 0.00000 -0.00035 -0.00035 0.00886 D45 -3.12441 0.00000 0.00000 0.00005 0.00005 -3.12437 D46 -0.00890 -0.00001 0.00000 -0.00050 -0.00050 -0.00939 D47 3.12452 0.00000 0.00000 -0.00023 -0.00022 3.12429 D48 -2.68713 -0.00001 0.00000 0.00036 0.00036 -2.68678 D49 -0.00599 0.00001 0.00000 0.00111 0.00111 -0.00488 D50 1.94895 0.00002 0.00000 0.00089 0.00089 1.94983 D51 0.44439 -0.00002 0.00000 -0.00014 -0.00014 0.44424 D52 3.12553 0.00000 0.00000 0.00061 0.00061 3.12614 D53 -1.20272 0.00001 0.00000 0.00039 0.00039 -1.20233 D54 0.00514 0.00001 0.00000 0.00120 0.00119 0.00634 D55 2.68673 0.00001 0.00000 0.00178 0.00178 2.68851 D56 -1.94993 0.00001 0.00000 0.00141 0.00141 -1.94851 D57 -3.12612 0.00000 0.00000 0.00085 0.00085 -3.12526 D58 -0.44454 0.00000 0.00000 0.00144 0.00144 -0.44309 D59 1.20200 0.00000 0.00000 0.00107 0.00107 1.20307 D60 0.00050 -0.00001 0.00000 -0.00136 -0.00136 -0.00086 D61 -2.64758 -0.00002 0.00000 -0.00215 -0.00215 -2.64973 D62 1.86355 -0.00003 0.00000 -0.00317 -0.00317 1.86038 D63 2.64809 0.00001 0.00000 -0.00060 -0.00060 2.64749 D64 0.00001 0.00000 0.00000 -0.00139 -0.00139 -0.00138 D65 -1.77205 -0.00001 0.00000 -0.00240 -0.00240 -1.77446 D66 -1.86285 0.00002 0.00000 -0.00104 -0.00104 -1.86390 D67 1.77225 0.00001 0.00000 -0.00183 -0.00183 1.77041 D68 0.00019 0.00000 0.00000 -0.00285 -0.00285 -0.00266 D69 -0.94329 0.00000 0.00000 0.00227 0.00227 -0.94103 D70 -3.05413 -0.00001 0.00000 0.00220 0.00220 -3.05192 D71 1.18003 -0.00001 0.00000 0.00210 0.00210 1.18213 D72 -3.05080 0.00000 0.00000 0.00232 0.00232 -3.04848 D73 1.12155 -0.00001 0.00000 0.00225 0.00225 1.12381 D74 -0.92747 0.00000 0.00000 0.00215 0.00215 -0.92532 D75 1.00387 0.00000 0.00000 0.00231 0.00231 1.00618 D76 -1.10696 0.00000 0.00000 0.00224 0.00224 -1.10472 D77 3.12720 0.00000 0.00000 0.00214 0.00214 3.12934 D78 0.94295 0.00000 0.00000 0.00189 0.00189 0.94483 D79 3.05373 0.00000 0.00000 0.00142 0.00142 3.05515 D80 -1.18036 0.00001 0.00000 0.00193 0.00193 -1.17842 D81 -1.00421 0.00000 0.00000 0.00253 0.00253 -1.00168 D82 1.10658 0.00000 0.00000 0.00206 0.00206 1.10863 D83 -3.12751 0.00000 0.00000 0.00257 0.00257 -3.12494 D84 3.05048 0.00000 0.00000 0.00228 0.00228 3.05276 D85 -1.12192 0.00000 0.00000 0.00181 0.00181 -1.12011 D86 0.92718 0.00001 0.00000 0.00233 0.00233 0.92950 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007796 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-1.990832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347743 0.202450 1.080716 2 1 0 -2.486697 0.835363 1.970387 3 6 0 -2.520374 -1.181540 1.165510 4 1 0 -2.796276 -1.649396 2.122771 5 6 0 -2.283617 -1.425374 -1.307711 6 1 0 -1.568644 -1.945095 -1.999429 7 1 0 -3.319327 -1.687318 -1.663844 8 6 0 -2.092185 0.082926 -1.400102 9 1 0 -3.033722 0.549073 -1.805464 10 1 0 -1.278022 0.321370 -2.135061 11 8 0 0.540087 -0.789254 2.366546 12 6 0 0.512116 0.312854 1.489382 13 6 0 0.231018 -1.945068 1.622196 14 6 0 0.156673 -0.162827 0.123670 15 1 0 0.477045 0.396068 -0.759220 16 6 0 -0.017774 -1.557974 0.205845 17 1 0 0.141734 -2.276340 -0.602227 18 8 0 0.779196 1.398709 1.978680 19 8 0 0.231868 -2.999025 2.237757 20 6 0 -1.802212 0.728173 -0.088159 21 1 0 -1.488254 1.784322 -0.122920 22 6 0 -2.138121 -1.960760 0.075754 23 1 0 -2.092633 -3.057948 0.172224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100637 0.000000 3 C 1.397291 2.171834 0.000000 4 H 2.171727 2.508603 1.100619 0.000000 5 C 2.891109 3.987242 2.496463 3.475804 0.000000 6 H 3.834872 4.932870 3.391996 4.311270 1.122394 7 H 3.470996 4.501648 2.983183 3.822758 1.126118 8 C 2.496809 3.475917 2.892159 3.988398 1.523204 9 H 2.986763 3.825997 3.476382 4.507847 2.169990 10 H 3.391116 4.310428 3.833529 4.931343 2.178725 11 O 3.313065 3.457998 3.311012 3.454068 4.677405 12 C 2.891019 3.081763 3.396189 3.898341 4.319871 13 C 3.399271 3.903590 2.891660 3.082614 3.895873 14 C 2.705820 3.375523 3.047915 3.863444 3.098046 15 H 3.376726 4.053085 3.895889 4.817097 3.352573 16 C 3.048483 3.864875 2.706597 3.376838 2.728090 17 H 3.895407 4.817644 3.377914 4.055931 2.665367 18 O 3.466283 3.314134 4.266859 4.700606 5.306282 19 O 4.271134 4.707932 3.468112 3.317284 4.623244 20 C 1.392931 2.172008 2.394670 3.395469 2.521274 21 H 2.165589 2.505862 3.394357 4.306329 3.512617 22 C 2.394446 3.395504 1.393151 2.172647 1.490564 23 H 3.394207 4.306571 2.165753 2.506744 2.211782 6 7 8 9 10 6 H 0.000000 7 H 1.801099 0.000000 8 C 2.178567 2.170069 0.000000 9 H 2.899129 2.258998 1.126101 0.000000 10 H 2.289044 2.902378 1.122444 1.800823 0.000000 11 O 4.984421 5.652048 4.677306 5.654105 4.980309 12 C 4.647547 5.350092 3.896712 4.846109 4.042431 13 C 4.044125 4.844528 4.317906 5.350525 4.640143 14 C 3.265080 4.195457 2.727569 3.795653 2.719312 15 H 3.347238 4.423944 2.666407 3.666540 2.231317 16 C 2.723654 3.796409 3.094317 4.192964 3.255764 17 H 2.233224 3.667823 3.345614 4.417495 3.333675 18 O 5.702519 6.292013 4.625178 5.438747 4.723946 19 O 4.722961 5.436365 5.304117 6.292910 5.694412 20 C 3.294521 3.258684 1.490511 2.120809 2.151760 21 H 4.175679 4.216581 2.211487 2.597165 2.496625 22 C 2.151960 2.120430 2.521291 3.261954 3.291745 23 H 2.495812 2.598952 3.512449 4.219893 4.172163 11 12 13 14 15 11 O 0.000000 12 C 1.408844 0.000000 13 C 1.409073 2.279225 0.000000 14 C 2.360066 1.489221 2.329698 0.000000 15 H 3.343557 2.250414 3.348520 1.092930 0.000000 16 C 2.360248 2.329860 1.489225 1.408411 2.234832 17 H 3.344208 3.349020 2.250727 2.234746 2.697933 18 O 2.234904 1.220584 3.407114 2.503395 2.931327 19 O 2.234876 3.406926 1.220550 3.538226 4.535266 20 C 3.716791 2.831473 3.769027 2.162402 2.399089 21 H 4.115204 2.960779 4.462026 2.560855 2.488881 22 C 3.713887 3.767150 2.829231 2.915637 3.618136 23 H 4.110138 4.458915 2.956396 3.666533 4.404663 16 17 18 19 20 16 C 0.000000 17 H 1.092920 0.000000 18 O 3.538372 4.535793 0.000000 19 O 2.503521 2.931878 4.439229 0.000000 20 C 2.914983 3.615287 3.374182 4.841423 0.000000 21 H 3.666243 4.401769 3.115565 5.604643 1.102373 22 C 2.162182 2.399372 4.839204 3.371810 2.714786 23 H 2.560486 2.490599 5.601113 3.110178 3.806161 21 22 23 21 H 0.000000 22 C 3.806236 0.000000 23 H 4.888758 1.102360 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 -0.846309 0.701217 1.434708 2 1 0 -0.349841 1.258897 2.243357 3 6 0 -0.844559 -0.696070 1.436997 4 1 0 -0.346340 -1.249701 2.247325 5 6 0 -2.401911 -0.763392 -0.512991 6 1 0 -2.355493 -1.149525 -1.565852 7 1 0 -3.375458 -1.129704 -0.081522 8 6 0 -2.401465 0.759804 -0.517756 9 1 0 -3.376793 1.129264 -0.093094 10 1 0 -2.350469 1.139503 -1.572796 11 8 0 2.154512 -0.000529 0.218558 12 6 0 1.466986 1.139248 -0.243024 13 6 0 1.466348 -1.139977 -0.243584 14 6 0 0.277639 0.704284 -1.026632 15 1 0 -0.141024 1.349222 -1.803338 16 6 0 0.276783 -0.704126 -1.026373 17 1 0 -0.143776 -1.348710 -1.802334 18 8 0 1.949476 2.219171 0.058294 19 8 0 1.948629 -2.220057 0.057371 20 6 0 -1.304329 1.357828 0.294822 21 1 0 -1.155195 2.444835 0.188047 22 6 0 -1.301872 -1.356954 0.299030 23 1 0 -1.150417 -2.443916 0.195234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577749 0.8583481 0.6510714 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 468.6388258923 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000543 -0.000140 -0.000214 Ang= 0.07 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) = -0.515043471875E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 -0.000062090 -0.000041208 0.000121279 2 1 -0.000007530 -0.000009593 0.000022899 3 6 0.000027772 0.000039195 -0.000094732 4 1 0.000008893 -0.000025081 -0.000014701 5 6 0.000045555 0.000126963 0.000026680 6 1 0.000000463 0.000003678 0.000001306 7 1 0.000012447 -0.000005820 -0.000016715 8 6 -0.000032969 -0.000137309 -0.000018188 9 1 -0.000004480 0.000006697 0.000021117 10 1 -0.000003284 -0.000022269 0.000002609 11 8 -0.000014456 -0.000081669 0.000025772 12 6 0.000067926 0.000047974 -0.000040816 13 6 0.000007317 0.000049066 0.000015549 14 6 -0.000022783 0.000076341 -0.000068476 15 1 -0.000001336 -0.000004238 -0.000010960 16 6 0.000020673 -0.000055319 0.000054305 17 1 0.000016239 -0.000004730 0.000006646 18 8 -0.000012110 -0.000023628 0.000017972 19 8 0.000002669 -0.000019626 0.000011393 20 6 0.000029332 -0.000019640 -0.000098506 21 1 -0.000009706 0.000000097 -0.000005165 22 6 -0.000063994 0.000094999 0.000060527 23 1 -0.000004549 0.000005119 -0.000019797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137309 RMS 0.000045115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147907 RMS 0.000023006 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 9 10 16 18 19 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07873 0.00086 0.00378 0.00702 0.00991 Eigenvalues --- 0.01114 0.01212 0.01239 0.01865 0.01950 Eigenvalues --- 0.02279 0.02578 0.02617 0.03022 0.03255 Eigenvalues --- 0.03429 0.03846 0.03965 0.04043 0.04140 Eigenvalues --- 0.04396 0.04566 0.04682 0.04942 0.06057 Eigenvalues --- 0.06083 0.06614 0.07047 0.07450 0.08275 Eigenvalues --- 0.08715 0.09654 0.09788 0.10531 0.10991 Eigenvalues --- 0.12521 0.13401 0.16065 0.17027 0.26321 Eigenvalues --- 0.29968 0.31540 0.34817 0.36601 0.39313 Eigenvalues --- 0.39663 0.40078 0.40143 0.40332 0.40875 Eigenvalues --- 0.41085 0.41407 0.41989 0.44595 0.45494 Eigenvalues --- 0.45960 0.50171 0.52854 0.58384 0.65400 Eigenvalues --- 0.77642 0.96090 1.02091 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.59684 0.57088 -0.15290 -0.13809 0.13160 D11 D35 D14 D58 R2 1 0.12333 0.11383 0.11003 0.10953 0.10828 RFO step: Lambda0=6.626746651D-10 Lambda=-9.08620417D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208469 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00001 0.00000 -0.00001 -0.00001 2.07989 R2 2.64050 -0.00006 0.00000 -0.00004 -0.00004 2.64045 R3 2.63226 0.00011 0.00000 0.00017 0.00017 2.63243 R4 2.07987 0.00000 0.00000 0.00002 0.00002 2.07989 R5 2.63267 -0.00008 0.00000 -0.00013 -0.00013 2.63255 R6 2.12102 0.00000 0.00000 0.00007 0.00007 2.12109 R7 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12805 R8 2.87844 -0.00015 0.00000 -0.00039 -0.00039 2.87805 R9 2.81676 -0.00002 0.00000 -0.00007 -0.00007 2.81669 R10 2.12802 0.00000 0.00000 0.00002 0.00002 2.12805 R11 2.12111 -0.00001 0.00000 -0.00003 -0.00003 2.12108 R12 2.81666 0.00000 0.00000 0.00002 0.00002 2.81667 R13 2.66233 0.00006 0.00000 0.00021 0.00021 2.66254 R14 2.66276 -0.00004 0.00000 -0.00017 -0.00017 2.66259 R15 2.81422 0.00003 0.00000 0.00001 0.00001 2.81423 R16 2.30657 -0.00002 0.00000 -0.00002 -0.00002 2.30655 R17 2.81423 0.00001 0.00000 0.00004 0.00004 2.81427 R18 2.30650 0.00002 0.00000 0.00003 0.00003 2.30653 R19 2.06534 0.00001 0.00000 -0.00002 -0.00002 2.06531 R20 2.66151 0.00003 0.00000 0.00021 0.00021 2.66172 R21 4.08635 0.00002 0.00000 0.00027 0.00027 4.08661 R22 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R23 4.08593 0.00003 0.00000 0.00030 0.00030 4.08624 R24 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08316 R25 2.08316 -0.00001 0.00000 0.00001 0.00001 2.08317 A1 2.10008 0.00001 0.00000 0.00001 0.00001 2.10009 A2 2.10681 0.00005 0.00000 0.00032 0.00032 2.10713 A3 2.06365 -0.00006 0.00000 -0.00031 -0.00031 2.06334 A4 2.09993 0.00001 0.00000 0.00015 0.00015 2.10008 A5 2.06307 0.00004 0.00000 0.00014 0.00014 2.06321 A6 2.10756 -0.00005 0.00000 -0.00031 -0.00031 2.10725 A7 1.85799 0.00000 0.00000 -0.00028 -0.00028 1.85770 A8 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A9 1.92145 0.00000 0.00000 -0.00015 -0.00014 1.92130 A10 1.90365 -0.00001 0.00000 0.00015 0.00015 1.90380 A11 1.87523 0.00000 0.00000 0.00021 0.00021 1.87544 A12 1.98198 0.00001 0.00000 0.00005 0.00005 1.98203 A13 1.90356 0.00000 0.00000 0.00021 0.00021 1.90377 A14 1.91902 -0.00001 0.00000 -0.00010 -0.00010 1.91892 A15 1.98202 0.00000 0.00000 -0.00004 -0.00005 1.98197 A16 1.85754 0.00001 0.00000 0.00017 0.00016 1.85770 A17 1.87581 -0.00001 0.00000 -0.00032 -0.00032 1.87549 A18 1.92118 0.00001 0.00000 0.00010 0.00011 1.92129 A19 1.88433 0.00000 0.00000 -0.00001 -0.00001 1.88432 A20 1.90270 0.00000 0.00000 0.00004 0.00004 1.90274 A21 2.02862 -0.00003 0.00000 -0.00021 -0.00021 2.02841 A22 2.35182 0.00003 0.00000 0.00018 0.00018 2.35200 A23 1.90269 0.00001 0.00000 0.00005 0.00005 1.90275 A24 2.02833 0.00000 0.00000 0.00007 0.00007 2.02840 A25 2.35212 0.00000 0.00000 -0.00013 -0.00013 2.35199 A26 2.10310 0.00001 0.00000 0.00022 0.00022 2.10331 A27 1.86760 -0.00003 0.00000 -0.00010 -0.00010 1.86750 A28 1.74613 0.00003 0.00000 -0.00052 -0.00052 1.74561 A29 2.20185 0.00001 0.00000 -0.00014 -0.00014 2.20171 A30 1.54650 0.00000 0.00000 0.00025 0.00025 1.54675 A31 1.87724 -0.00001 0.00000 0.00028 0.00028 1.87752 A32 1.86741 0.00002 0.00000 0.00002 0.00002 1.86743 A33 2.10361 -0.00001 0.00000 -0.00039 -0.00039 2.10322 A34 1.74430 0.00002 0.00000 0.00144 0.00144 1.74574 A35 2.20171 -0.00001 0.00000 0.00006 0.00006 2.20178 A36 1.87810 -0.00003 0.00000 -0.00048 -0.00048 1.87762 A37 1.54699 0.00001 0.00000 -0.00025 -0.00024 1.54674 A38 2.09328 -0.00001 0.00000 -0.00028 -0.00028 2.09300 A39 1.68813 0.00002 0.00000 0.00048 0.00048 1.68861 A40 2.09393 0.00000 0.00000 0.00006 0.00006 2.09399 A41 1.65498 -0.00001 0.00000 0.00020 0.00020 1.65518 A42 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A43 1.71111 -0.00001 0.00000 -0.00012 -0.00012 1.71099 A44 2.09248 0.00001 0.00000 0.00054 0.00054 2.09302 A45 1.68888 0.00003 0.00000 -0.00027 -0.00027 1.68861 A46 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A47 1.65555 0.00000 0.00000 -0.00033 -0.00033 1.65523 A48 2.02946 -0.00001 0.00000 -0.00041 -0.00041 2.02905 A49 1.71094 -0.00002 0.00000 0.00024 0.00024 1.71118 D1 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D2 -2.97327 -0.00001 0.00000 0.00057 0.00057 -2.97270 D3 2.97223 0.00000 0.00000 0.00056 0.00056 2.97279 D4 -0.00064 0.00000 0.00000 0.00073 0.00073 0.00009 D5 -2.72392 0.00000 0.00000 0.00057 0.00057 -2.72334 D6 1.82212 -0.00001 0.00000 0.00011 0.00011 1.82223 D7 0.01868 -0.00001 0.00000 -0.00006 -0.00006 0.01862 D8 0.58732 -0.00001 0.00000 0.00045 0.00045 0.58776 D9 -1.14983 -0.00001 0.00000 -0.00002 -0.00002 -1.14985 D10 -2.95327 -0.00001 0.00000 -0.00019 -0.00019 -2.95346 D11 -0.58838 0.00000 0.00000 0.00059 0.00059 -0.58779 D12 1.14972 0.00002 0.00000 0.00016 0.00016 1.14988 D13 2.95341 0.00001 0.00000 0.00028 0.00028 2.95368 D14 2.72271 -0.00001 0.00000 0.00072 0.00072 2.72342 D15 -1.82238 0.00001 0.00000 0.00028 0.00028 -1.82210 D16 -0.01869 0.00000 0.00000 0.00040 0.00040 -0.01829 D17 2.02651 0.00000 0.00000 0.00457 0.00457 2.03108 D18 -0.00413 0.00000 0.00000 0.00430 0.00430 0.00017 D19 -2.16534 0.00000 0.00000 0.00428 0.00428 -2.16106 D20 -0.00463 0.00001 0.00000 0.00482 0.00482 0.00019 D21 -2.03528 0.00001 0.00000 0.00456 0.00456 -2.03072 D22 2.08670 0.00001 0.00000 0.00453 0.00453 2.09123 D23 -2.09527 0.00002 0.00000 0.00441 0.00441 -2.09086 D24 2.15727 0.00001 0.00000 0.00415 0.00415 2.16142 D25 -0.00394 0.00001 0.00000 0.00412 0.00412 0.00019 D26 2.72524 0.00001 0.00000 -0.00324 -0.00325 2.72199 D27 0.96815 -0.00002 0.00000 -0.00283 -0.00283 0.96532 D28 -0.80226 0.00000 0.00000 -0.00286 -0.00286 -0.80512 D29 -1.54147 0.00001 0.00000 -0.00354 -0.00354 -1.54501 D30 2.98463 -0.00002 0.00000 -0.00313 -0.00313 2.98150 D31 1.21421 0.00000 0.00000 -0.00315 -0.00315 1.21106 D32 0.56525 0.00000 0.00000 -0.00317 -0.00317 0.56208 D33 -1.19184 -0.00003 0.00000 -0.00276 -0.00276 -1.19460 D34 -2.96226 -0.00001 0.00000 -0.00278 -0.00278 -2.96504 D35 -0.55924 0.00000 0.00000 -0.00309 -0.00309 -0.56233 D36 1.19678 0.00002 0.00000 -0.00246 -0.00246 1.19432 D37 2.96702 0.00000 0.00000 -0.00249 -0.00249 2.96453 D38 1.54779 -0.00001 0.00000 -0.00307 -0.00307 1.54472 D39 -2.97938 0.00001 0.00000 -0.00244 -0.00244 -2.98182 D40 -1.20914 0.00000 0.00000 -0.00248 -0.00248 -1.21161 D41 -2.71927 0.00000 0.00000 -0.00300 -0.00300 -2.72227 D42 -0.96325 0.00002 0.00000 -0.00237 -0.00237 -0.96562 D43 0.80699 0.00001 0.00000 -0.00241 -0.00241 0.80459 D44 0.00886 0.00001 0.00000 0.00042 0.00042 0.00927 D45 -3.12437 -0.00001 0.00000 0.00007 0.00007 -3.12430 D46 -0.00939 0.00000 0.00000 0.00017 0.00017 -0.00922 D47 3.12429 0.00000 0.00000 -0.00015 -0.00015 3.12414 D48 -2.68678 0.00000 0.00000 -0.00078 -0.00078 -2.68756 D49 -0.00488 -0.00001 0.00000 -0.00088 -0.00088 -0.00576 D50 1.94983 -0.00002 0.00000 -0.00081 -0.00081 1.94902 D51 0.44424 0.00002 0.00000 -0.00034 -0.00034 0.44391 D52 3.12614 0.00000 0.00000 -0.00043 -0.00043 3.12570 D53 -1.20233 -0.00001 0.00000 -0.00037 -0.00037 -1.20270 D54 0.00634 -0.00001 0.00000 -0.00073 -0.00073 0.00561 D55 2.68851 -0.00001 0.00000 -0.00128 -0.00128 2.68723 D56 -1.94851 0.00001 0.00000 -0.00079 -0.00078 -1.94930 D57 -3.12526 0.00000 0.00000 -0.00032 -0.00032 -3.12558 D58 -0.44309 0.00000 0.00000 -0.00087 -0.00087 -0.44397 D59 1.20307 0.00001 0.00000 -0.00038 -0.00038 1.20269 D60 -0.00086 0.00001 0.00000 0.00095 0.00095 0.00009 D61 -2.64973 0.00001 0.00000 0.00170 0.00170 -2.64804 D62 1.86038 0.00003 0.00000 0.00238 0.00238 1.86276 D63 2.64749 0.00000 0.00000 0.00097 0.00097 2.64846 D64 -0.00138 0.00000 0.00000 0.00172 0.00172 0.00033 D65 -1.77446 0.00002 0.00000 0.00240 0.00240 -1.77206 D66 -1.86390 -0.00001 0.00000 0.00146 0.00146 -1.86244 D67 1.77041 -0.00001 0.00000 0.00221 0.00221 1.77263 D68 -0.00266 0.00001 0.00000 0.00290 0.00290 0.00024 D69 -0.94103 0.00001 0.00000 -0.00215 -0.00215 -0.94318 D70 -3.05192 0.00002 0.00000 -0.00198 -0.00198 -3.05391 D71 1.18213 0.00002 0.00000 -0.00200 -0.00200 1.18013 D72 -3.04848 0.00000 0.00000 -0.00238 -0.00238 -3.05086 D73 1.12381 0.00000 0.00000 -0.00221 -0.00221 1.12160 D74 -0.92532 0.00000 0.00000 -0.00223 -0.00223 -0.92755 D75 1.00618 -0.00001 0.00000 -0.00239 -0.00239 1.00380 D76 -1.10472 0.00000 0.00000 -0.00222 -0.00222 -1.10694 D77 3.12934 0.00000 0.00000 -0.00224 -0.00224 3.12710 D78 0.94483 0.00000 0.00000 -0.00209 -0.00209 0.94274 D79 3.05515 0.00001 0.00000 -0.00165 -0.00165 3.05350 D80 -1.17842 0.00000 0.00000 -0.00209 -0.00209 -1.18052 D81 -1.00168 -0.00002 0.00000 -0.00255 -0.00255 -1.00423 D82 1.10863 -0.00001 0.00000 -0.00211 -0.00211 1.10652 D83 -3.12494 -0.00002 0.00000 -0.00255 -0.00255 -3.12749 D84 3.05276 -0.00001 0.00000 -0.00243 -0.00243 3.05034 D85 -1.12011 0.00000 0.00000 -0.00198 -0.00198 -1.12210 D86 0.92950 -0.00001 0.00000 -0.00243 -0.00243 0.92708 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007675 0.001800 NO RMS Displacement 0.002085 0.001200 NO Predicted change in Energy=-4.539605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347836 0.201838 1.081438 2 1 0 -2.486453 0.833980 1.971704 3 6 0 -2.521250 -1.182113 1.164899 4 1 0 -2.797810 -1.650842 2.121556 5 6 0 -2.282215 -1.424578 -1.308539 6 1 0 -1.564583 -1.942510 -1.998904 7 1 0 -3.316443 -1.688426 -1.667551 8 6 0 -2.093426 0.083938 -1.399459 9 1 0 -3.036478 0.549291 -1.802237 10 1 0 -1.281016 0.324470 -2.135655 11 8 0 0.540995 -0.787577 2.366462 12 6 0 0.513665 0.313280 1.487532 13 6 0 0.230574 -1.944177 1.624069 14 6 0 0.156646 -0.164062 0.122804 15 1 0 0.476295 0.393335 -0.761277 16 6 0 -0.018233 -1.559139 0.207137 17 1 0 0.141595 -2.278916 -0.599628 18 8 0 0.782045 1.399517 1.975243 19 8 0 0.230849 -2.997259 2.241153 20 6 0 -1.802092 0.728026 -0.087239 21 1 0 -1.487553 1.784006 -0.121437 22 6 0 -2.138841 -1.960692 0.074827 23 1 0 -2.094298 -3.058003 0.170404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397267 2.171814 0.000000 4 H 2.171807 2.508733 1.100629 0.000000 5 C 2.891630 3.987831 2.496763 3.476001 0.000000 6 H 3.834086 4.931984 3.391617 4.310929 1.122432 7 H 3.473937 4.505063 2.985208 3.824621 1.126115 8 C 2.496692 3.475884 2.891686 3.987877 1.523000 9 H 2.985052 3.824423 3.473776 4.504853 2.169980 10 H 3.391581 4.310808 3.834270 4.932176 2.178460 11 O 3.312941 3.456982 3.313119 3.457286 4.677811 12 C 2.892321 3.083222 3.398676 3.902003 4.319156 13 C 3.398239 3.901441 2.892077 3.082961 3.896701 14 C 2.706527 3.376460 3.048526 3.864496 3.096076 15 H 3.377571 4.054779 3.895827 4.817588 3.348684 16 C 3.048359 3.864301 2.706391 3.376309 2.727818 17 H 3.895817 4.817521 3.377466 4.054556 2.665952 18 O 3.468354 3.317065 4.270037 4.705471 5.305509 19 O 4.269517 4.704756 3.468015 3.316612 4.624838 20 C 1.393023 2.172284 2.394507 3.395473 2.521071 21 H 2.165699 2.506310 3.394268 4.306504 3.512224 22 C 2.394468 3.395463 1.393083 2.172406 1.490528 23 H 3.394234 4.306507 2.165704 2.506397 2.211484 6 7 8 9 10 6 H 0.000000 7 H 1.800936 0.000000 8 C 2.178417 2.170005 0.000000 9 H 2.900729 2.259181 1.126114 0.000000 10 H 2.288735 2.900661 1.122430 1.800933 0.000000 11 O 4.982343 5.653726 4.677806 5.653635 4.982512 12 C 4.643591 5.350804 3.896695 4.845802 4.043326 13 C 4.043331 4.845772 4.319253 5.350756 4.644048 14 C 3.259931 4.194211 2.727931 3.796143 2.721428 15 H 3.339622 4.420399 2.665796 3.667083 2.231995 16 C 2.721174 3.795967 3.096333 4.194385 3.260564 17 H 2.232080 3.667038 3.349347 4.420992 3.340781 18 O 5.698215 6.293087 4.624683 5.438140 4.723497 19 O 4.723786 5.438226 5.305665 6.293048 5.698778 20 C 3.292816 3.260351 1.490519 2.120584 2.151833 21 H 4.173457 4.218187 2.211483 2.597842 2.495992 22 C 2.151851 2.120556 2.521129 3.260236 3.293031 23 H 2.496161 2.597587 3.512302 4.218008 4.173782 11 12 13 14 15 11 O 0.000000 12 C 1.408954 0.000000 13 C 1.408982 2.279231 0.000000 14 C 2.360189 1.489228 2.329822 0.000000 15 H 3.343873 2.250544 3.348763 1.092917 0.000000 16 C 2.360239 2.329867 1.489247 1.408522 2.234846 17 H 3.343845 3.348754 2.250510 2.234892 2.697977 18 O 2.234846 1.220574 3.407012 2.503484 2.931626 19 O 2.234858 3.406993 1.220564 3.538349 4.535522 20 C 3.715879 2.831015 3.768418 2.162543 2.399458 21 H 4.113112 2.959170 4.460729 2.560862 2.489992 22 C 3.716088 3.768616 2.830998 2.915380 3.616552 23 H 4.113670 4.461149 2.959524 3.666594 4.403149 16 17 18 19 20 16 C 0.000000 17 H 1.092929 0.000000 18 O 3.538402 4.535527 0.000000 19 O 2.503488 2.931557 4.439162 0.000000 20 C 2.915465 3.616927 3.373795 4.840662 0.000000 21 H 3.666536 4.403422 3.113675 5.603146 1.102361 22 C 2.162343 2.399279 4.840884 3.373851 2.714566 23 H 2.560858 2.489808 5.603595 3.114162 3.806019 21 22 23 21 H 0.000000 22 C 3.805977 0.000000 23 H 4.888596 1.102366 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 -0.846053 0.698317 1.436155 2 1 0 -0.348903 1.253882 2.245836 3 6 0 -0.846180 -0.698950 1.435937 4 1 0 -0.349133 -1.254852 2.245445 5 6 0 -2.401747 -0.761247 -0.516026 6 1 0 -2.352461 -1.143781 -1.570109 7 1 0 -3.376363 -1.129471 -0.088627 8 6 0 -2.401735 0.761752 -0.515588 9 1 0 -3.376275 1.129711 -0.087790 10 1 0 -2.352627 1.144954 -1.569435 11 8 0 2.154866 0.000021 0.218597 12 6 0 1.467022 1.139630 -0.243264 13 6 0 1.466933 -1.139602 -0.243183 14 6 0 0.277367 0.704277 -1.026198 15 1 0 -0.142238 1.349001 -1.802555 16 6 0 0.277327 -0.704245 -1.026228 17 1 0 -0.142039 -1.348976 -1.802725 18 8 0 1.949540 2.219598 0.057808 19 8 0 1.949475 -2.219564 0.057832 20 6 0 -1.303386 1.357249 0.297222 21 1 0 -1.153115 2.444248 0.192093 22 6 0 -1.303582 -1.357316 0.296630 23 1 0 -1.153698 -2.444347 0.191229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577790 0.8580893 0.6509455 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 468.6201294343 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\mal+cyclo exo attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000460 0.000065 0.000038 Ang= -0.05 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) = -0.515047876027E-01 A.U. after 11 cycles NFock= 10 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 -0.000011080 -0.000013073 0.000021917 2 1 0.000001544 -0.000001140 0.000002786 3 6 0.000021687 0.000009401 -0.000039096 4 1 0.000000835 -0.000005076 -0.000005631 5 6 0.000007106 0.000017680 -0.000007660 6 1 -0.000000295 -0.000000583 0.000001241 7 1 -0.000000692 0.000004807 -0.000001378 8 6 0.000001410 -0.000027189 -0.000001277 9 1 -0.000000954 0.000000215 0.000001433 10 1 -0.000000747 -0.000004503 -0.000000975 11 8 -0.000007012 -0.000017796 -0.000012956 12 6 -0.000009197 0.000005617 -0.000006667 13 6 0.000022944 0.000011974 -0.000006463 14 6 -0.000006200 -0.000051710 0.000007645 15 1 -0.000002287 0.000002603 -0.000003644 16 6 0.000011714 0.000049194 0.000022269 17 1 -0.000004749 0.000005812 -0.000004401 18 8 -0.000000899 -0.000008778 -0.000001518 19 8 -0.000007532 -0.000001412 0.000008458 20 6 0.000005662 -0.000003745 -0.000012549 21 1 -0.000003517 0.000003274 0.000003469 22 6 -0.000022666 0.000022980 0.000033926 23 1 0.000004927 0.000001447 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051710 RMS 0.000014319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044900 RMS 0.000006792 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 9 10 16 18 19 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07893 0.00123 0.00343 0.00751 0.00999 Eigenvalues --- 0.01135 0.01205 0.01248 0.01884 0.01969 Eigenvalues --- 0.02348 0.02550 0.02619 0.03058 0.03242 Eigenvalues --- 0.03438 0.03835 0.03980 0.04039 0.04161 Eigenvalues --- 0.04393 0.04562 0.04666 0.04909 0.05993 Eigenvalues --- 0.06062 0.06622 0.07028 0.07450 0.08319 Eigenvalues --- 0.08777 0.09655 0.09789 0.10535 0.11008 Eigenvalues --- 0.12550 0.13417 0.16071 0.17103 0.26325 Eigenvalues --- 0.29989 0.31670 0.34829 0.36602 0.39343 Eigenvalues --- 0.39684 0.40082 0.40147 0.40338 0.40875 Eigenvalues --- 0.41096 0.41408 0.42021 0.44692 0.45501 Eigenvalues --- 0.46028 0.50185 0.52866 0.58382 0.65461 Eigenvalues --- 0.77615 0.96101 1.02098 Eigenvectors required to have negative eigenvalues: R23 R21 R3 R5 D63 1 0.59322 0.57069 -0.15311 -0.13879 0.13419 D11 D58 D35 D61 D48 1 0.12172 0.11339 0.11272 -0.11044 -0.11027 RFO step: Lambda0=5.073949316D-10 Lambda=-3.47475505D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027404 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64045 -0.00002 0.00000 -0.00004 -0.00004 2.64041 R3 2.63243 0.00001 0.00000 0.00008 0.00008 2.63252 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63255 -0.00004 0.00000 -0.00009 -0.00009 2.63246 R6 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R7 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R8 2.87805 -0.00003 0.00000 -0.00011 -0.00011 2.87794 R9 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R10 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R11 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R12 2.81667 0.00000 0.00000 0.00002 0.00002 2.81669 R13 2.66254 0.00000 0.00000 0.00002 0.00002 2.66256 R14 2.66259 -0.00003 0.00000 -0.00010 -0.00010 2.66249 R15 2.81423 -0.00001 0.00000 0.00000 0.00000 2.81424 R16 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R17 2.81427 0.00000 0.00000 -0.00002 -0.00002 2.81424 R18 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R19 2.06531 0.00000 0.00000 0.00002 0.00002 2.06533 R20 2.66172 -0.00004 0.00000 -0.00004 -0.00004 2.66168 R21 4.08661 0.00000 0.00000 -0.00021 -0.00021 4.08640 R22 2.06534 0.00000 0.00000 0.00000 0.00000 2.06533 R23 4.08624 0.00000 0.00000 0.00003 0.00003 4.08627 R24 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 R25 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 A1 2.10009 0.00001 0.00000 0.00004 0.00004 2.10014 A2 2.10713 0.00001 0.00000 0.00005 0.00005 2.10718 A3 2.06334 -0.00002 0.00000 -0.00010 -0.00010 2.06324 A4 2.10008 0.00000 0.00000 0.00005 0.00005 2.10014 A5 2.06321 0.00001 0.00000 0.00007 0.00007 2.06328 A6 2.10725 -0.00001 0.00000 -0.00011 -0.00011 2.10714 A7 1.85770 0.00000 0.00000 -0.00001 -0.00001 1.85770 A8 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A9 1.92130 0.00000 0.00000 0.00001 0.00001 1.92132 A10 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A11 1.87544 0.00000 0.00000 0.00001 0.00001 1.87545 A12 1.98203 0.00000 0.00000 -0.00003 -0.00003 1.98200 A13 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A14 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91889 A15 1.98197 0.00000 0.00000 0.00003 0.00003 1.98200 A16 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A17 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A18 1.92129 0.00000 0.00000 0.00000 0.00000 1.92129 A19 1.88432 0.00000 0.00000 0.00002 0.00002 1.88434 A20 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90273 A21 2.02841 0.00000 0.00000 -0.00003 -0.00003 2.02838 A22 2.35200 0.00000 0.00000 0.00004 0.00004 2.35204 A23 1.90275 0.00000 0.00000 -0.00001 -0.00001 1.90273 A24 2.02840 0.00000 0.00000 -0.00002 -0.00002 2.02839 A25 2.35199 0.00001 0.00000 0.00003 0.00003 2.35203 A26 2.10331 0.00000 0.00000 -0.00001 -0.00001 2.10331 A27 1.86750 0.00000 0.00000 -0.00004 -0.00004 1.86746 A28 1.74561 0.00000 0.00000 0.00015 0.00015 1.74576 A29 2.20171 0.00000 0.00000 0.00002 0.00002 2.20173 A30 1.54675 0.00000 0.00000 -0.00012 -0.00012 1.54663 A31 1.87752 0.00000 0.00000 0.00005 0.00005 1.87758 A32 1.86743 0.00001 0.00000 0.00004 0.00004 1.86747 A33 2.10322 0.00000 0.00000 0.00010 0.00010 2.10332 A34 1.74574 0.00000 0.00000 -0.00009 -0.00009 1.74565 A35 2.20178 0.00000 0.00000 -0.00006 -0.00006 2.20172 A36 1.87762 0.00000 0.00000 -0.00006 -0.00006 1.87755 A37 1.54674 0.00000 0.00000 -0.00002 -0.00002 1.54672 A38 2.09300 0.00000 0.00000 0.00005 0.00005 2.09305 A39 1.68861 0.00000 0.00000 -0.00005 -0.00005 1.68856 A40 2.09399 0.00000 0.00000 -0.00006 -0.00006 2.09393 A41 1.65518 0.00000 0.00000 0.00002 0.00002 1.65520 A42 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A43 1.71099 0.00000 0.00000 0.00009 0.00009 1.71108 A44 2.09302 0.00001 0.00000 0.00000 0.00000 2.09301 A45 1.68861 0.00000 0.00000 0.00008 0.00008 1.68869 A46 2.09390 0.00000 0.00000 0.00003 0.00003 2.09393 A47 1.65523 0.00000 0.00000 -0.00004 -0.00004 1.65519 A48 2.02905 0.00000 0.00000 0.00000 0.00000 2.02905 A49 1.71118 0.00000 0.00000 -0.00010 -0.00010 1.71108 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97270 0.00000 0.00000 -0.00002 -0.00002 -2.97272 D3 2.97279 0.00000 0.00000 -0.00003 -0.00003 2.97276 D4 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D5 -2.72334 0.00000 0.00000 -0.00007 -0.00007 -2.72342 D6 1.82223 0.00000 0.00000 -0.00007 -0.00007 1.82216 D7 0.01862 0.00000 0.00000 -0.00013 -0.00013 0.01849 D8 0.58776 0.00000 0.00000 -0.00004 -0.00004 0.58772 D9 -1.14985 0.00000 0.00000 -0.00004 -0.00004 -1.14989 D10 -2.95346 0.00000 0.00000 -0.00010 -0.00010 -2.95355 D11 -0.58779 0.00000 0.00000 -0.00003 -0.00003 -0.58782 D12 1.14988 0.00000 0.00000 -0.00004 -0.00004 1.14984 D13 2.95368 0.00000 0.00000 -0.00010 -0.00010 2.95358 D14 2.72342 0.00000 0.00000 -0.00007 -0.00007 2.72335 D15 -1.82210 0.00000 0.00000 -0.00007 -0.00007 -1.82217 D16 -0.01829 0.00000 0.00000 -0.00013 -0.00013 -0.01843 D17 2.03108 0.00000 0.00000 -0.00029 -0.00029 2.03079 D18 0.00017 0.00000 0.00000 -0.00030 -0.00030 -0.00012 D19 -2.16106 0.00000 0.00000 -0.00030 -0.00030 -2.16136 D20 0.00019 0.00000 0.00000 -0.00029 -0.00029 -0.00011 D21 -2.03072 0.00000 0.00000 -0.00030 -0.00030 -2.03102 D22 2.09123 0.00000 0.00000 -0.00030 -0.00030 2.09093 D23 -2.09086 0.00000 0.00000 -0.00027 -0.00027 -2.09113 D24 2.16142 0.00000 0.00000 -0.00027 -0.00027 2.16115 D25 0.00019 0.00000 0.00000 -0.00028 -0.00028 -0.00009 D26 2.72199 0.00000 0.00000 0.00024 0.00024 2.72223 D27 0.96532 0.00000 0.00000 0.00018 0.00018 0.96550 D28 -0.80512 0.00000 0.00000 0.00031 0.00031 -0.80481 D29 -1.54501 0.00000 0.00000 0.00025 0.00025 -1.54476 D30 2.98150 0.00000 0.00000 0.00019 0.00019 2.98169 D31 1.21106 0.00000 0.00000 0.00032 0.00032 1.21138 D32 0.56208 0.00000 0.00000 0.00020 0.00020 0.56228 D33 -1.19460 0.00000 0.00000 0.00014 0.00014 -1.19446 D34 -2.96504 0.00000 0.00000 0.00027 0.00027 -2.96476 D35 -0.56233 0.00000 0.00000 0.00020 0.00020 -0.56212 D36 1.19432 0.00000 0.00000 0.00016 0.00016 1.19448 D37 2.96453 0.00000 0.00000 0.00027 0.00027 2.96480 D38 1.54472 0.00000 0.00000 0.00022 0.00022 1.54494 D39 -2.98182 0.00000 0.00000 0.00017 0.00017 -2.98165 D40 -1.21161 0.00000 0.00000 0.00028 0.00028 -1.21133 D41 -2.72227 0.00000 0.00000 0.00021 0.00021 -2.72205 D42 -0.96562 0.00000 0.00000 0.00017 0.00017 -0.96545 D43 0.80459 0.00000 0.00000 0.00028 0.00028 0.80487 D44 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D45 -3.12430 0.00000 0.00000 -0.00002 -0.00002 -3.12432 D46 -0.00922 0.00000 0.00000 -0.00008 -0.00008 -0.00930 D47 3.12414 0.00000 0.00000 0.00005 0.00005 3.12419 D48 -2.68756 0.00000 0.00000 0.00015 0.00015 -2.68740 D49 -0.00576 0.00000 0.00000 0.00010 0.00010 -0.00566 D50 1.94902 0.00000 0.00000 0.00020 0.00020 1.94923 D51 0.44391 0.00000 0.00000 0.00017 0.00017 0.44407 D52 3.12570 0.00000 0.00000 0.00011 0.00011 3.12582 D53 -1.20270 0.00000 0.00000 0.00022 0.00022 -1.20248 D54 0.00561 0.00000 0.00000 0.00015 0.00015 0.00576 D55 2.68723 0.00000 0.00000 0.00029 0.00029 2.68752 D56 -1.94930 0.00000 0.00000 0.00023 0.00023 -1.94906 D57 -3.12558 0.00000 0.00000 -0.00002 -0.00002 -3.12560 D58 -0.44397 0.00000 0.00000 0.00013 0.00013 -0.44384 D59 1.20269 0.00000 0.00000 0.00007 0.00007 1.20276 D60 0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D61 -2.64804 0.00000 0.00000 -0.00036 -0.00036 -2.64839 D62 1.86276 0.00000 0.00000 -0.00025 -0.00025 1.86251 D63 2.64846 0.00000 0.00000 -0.00021 -0.00021 2.64824 D64 0.00033 0.00000 0.00000 -0.00043 -0.00043 -0.00009 D65 -1.77206 0.00000 0.00000 -0.00032 -0.00032 -1.77238 D66 -1.86244 0.00000 0.00000 -0.00032 -0.00032 -1.86276 D67 1.77263 0.00000 0.00000 -0.00053 -0.00053 1.77209 D68 0.00024 0.00000 0.00000 -0.00043 -0.00043 -0.00019 D69 -0.94318 0.00000 0.00000 0.00036 0.00036 -0.94281 D70 -3.05391 0.00000 0.00000 0.00032 0.00032 -3.05359 D71 1.18013 0.00000 0.00000 0.00031 0.00031 1.18044 D72 -3.05086 0.00000 0.00000 0.00039 0.00039 -3.05047 D73 1.12160 0.00000 0.00000 0.00034 0.00034 1.12194 D74 -0.92755 0.00000 0.00000 0.00033 0.00033 -0.92723 D75 1.00380 0.00000 0.00000 0.00040 0.00040 1.00420 D76 -1.10694 0.00000 0.00000 0.00036 0.00036 -1.10658 D77 3.12710 0.00000 0.00000 0.00035 0.00035 3.12745 D78 0.94274 0.00000 0.00000 0.00037 0.00037 0.94311 D79 3.05350 0.00001 0.00000 0.00037 0.00037 3.05387 D80 -1.18052 0.00000 0.00000 0.00034 0.00034 -1.18017 D81 -1.00423 0.00000 0.00000 0.00038 0.00038 -1.00386 D82 1.10652 0.00000 0.00000 0.00038 0.00038 1.10690 D83 -3.12749 0.00000 0.00000 0.00035 0.00035 -3.12714 D84 3.05034 0.00000 0.00000 0.00046 0.00046 3.05079 D85 -1.12210 0.00001 0.00000 0.00046 0.00046 -1.12164 D86 0.92708 0.00000 0.00000 0.00043 0.00043 0.92751 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001088 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.712016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,20) 1.393 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,22) 1.3931 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1224 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1261 -DE/DX = 0.0 ! ! R8 R(5,8) 1.523 -DE/DX = 0.0 ! ! R9 R(5,22) 1.4905 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1261 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1224 -DE/DX = 0.0 ! ! R12 R(8,20) 1.4905 -DE/DX = 0.0 ! ! R13 R(11,12) 1.409 -DE/DX = 0.0 ! ! R14 R(11,13) 1.409 -DE/DX = 0.0 ! ! R15 R(12,14) 1.4892 -DE/DX = 0.0 ! ! R16 R(12,18) 1.2206 -DE/DX = 0.0 ! ! R17 R(13,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(13,19) 1.2206 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0929 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4085 -DE/DX = 0.0 ! ! R21 R(14,20) 2.1625 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0929 -DE/DX = 0.0 ! ! R23 R(16,22) 2.1623 -DE/DX = 0.0 ! ! R24 R(20,21) 1.1024 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1024 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3263 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.7299 -DE/DX = 0.0 ! ! A3 A(3,1,20) 118.2204 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.326 -DE/DX = 0.0 ! ! A5 A(1,3,22) 118.2132 -DE/DX = 0.0 ! ! A6 A(4,3,22) 120.7366 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.4385 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9425 -DE/DX = 0.0 ! ! A9 A(6,5,22) 110.0825 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0797 -DE/DX = 0.0 ! ! A11 A(7,5,22) 107.4548 -DE/DX = 0.0 ! ! A12 A(8,5,22) 113.562 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.0779 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.946 -DE/DX = 0.0 ! ! A15 A(5,8,20) 113.5585 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.4384 -DE/DX = 0.0 ! ! A17 A(9,8,20) 107.4576 -DE/DX = 0.0 ! ! A18 A(10,8,20) 110.0818 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.9635 -DE/DX = 0.0 ! ! A20 A(11,12,14) 109.0187 -DE/DX = 0.0 ! ! A21 A(11,12,18) 116.2193 -DE/DX = 0.0 ! ! A22 A(14,12,18) 134.7598 -DE/DX = 0.0 ! ! A23 A(11,13,16) 109.0194 -DE/DX = 0.0 ! ! A24 A(11,13,19) 116.2189 -DE/DX = 0.0 ! ! A25 A(16,13,19) 134.7593 -DE/DX = 0.0 ! ! A26 A(12,14,15) 120.511 -DE/DX = 0.0 ! ! A27 A(12,14,16) 106.9998 -DE/DX = 0.0 ! ! A28 A(12,14,20) 100.0161 -DE/DX = 0.0 ! ! A29 A(15,14,16) 126.1489 -DE/DX = 0.0 ! ! A30 A(15,14,20) 88.6222 -DE/DX = 0.0 ! ! A31 A(16,14,20) 107.5741 -DE/DX = 0.0 ! ! A32 A(13,16,14) 106.9957 -DE/DX = 0.0 ! ! A33 A(13,16,17) 120.5055 -DE/DX = 0.0 ! ! A34 A(13,16,22) 100.0233 -DE/DX = 0.0 ! ! A35 A(14,16,17) 126.1525 -DE/DX = 0.0 ! ! A36 A(14,16,22) 107.5794 -DE/DX = 0.0 ! ! A37 A(17,16,22) 88.6218 -DE/DX = 0.0 ! ! A38 A(1,20,8) 119.9201 -DE/DX = 0.0 ! ! A39 A(1,20,14) 96.7503 -DE/DX = 0.0 ! ! A40 A(1,20,21) 119.9768 -DE/DX = 0.0 ! ! A41 A(8,20,14) 94.8351 -DE/DX = 0.0 ! ! A42 A(8,20,21) 116.2572 -DE/DX = 0.0 ! ! A43 A(14,20,21) 98.0324 -DE/DX = 0.0 ! ! A44 A(3,22,5) 119.921 -DE/DX = 0.0 ! ! A45 A(3,22,16) 96.7502 -DE/DX = 0.0 ! ! A46 A(3,22,23) 119.9719 -DE/DX = 0.0 ! ! A47 A(5,22,16) 94.8374 -DE/DX = 0.0 ! ! A48 A(5,22,23) 116.2562 -DE/DX = 0.0 ! ! A49 A(16,22,23) 98.0432 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,22) -170.323 -DE/DX = 0.0 ! ! D3 D(20,1,3,4) 170.3283 -DE/DX = 0.0 ! ! D4 D(20,1,3,22) 0.0052 -DE/DX = 0.0 ! ! D5 D(2,1,20,8) -156.0361 -DE/DX = 0.0 ! ! D6 D(2,1,20,14) 104.406 -DE/DX = 0.0 ! ! D7 D(2,1,20,21) 1.067 -DE/DX = 0.0 ! ! D8 D(3,1,20,8) 33.6763 -DE/DX = 0.0 ! ! D9 D(3,1,20,14) -65.8816 -DE/DX = 0.0 ! ! D10 D(3,1,20,21) -169.2205 -DE/DX = 0.0 ! ! D11 D(1,3,22,5) -33.6777 -DE/DX = 0.0 ! ! D12 D(1,3,22,16) 65.8831 -DE/DX = 0.0 ! ! D13 D(1,3,22,23) 169.2336 -DE/DX = 0.0 ! ! D14 D(4,3,22,5) 156.0406 -DE/DX = 0.0 ! ! D15 D(4,3,22,16) -104.3985 -DE/DX = 0.0 ! ! D16 D(4,3,22,23) -1.0481 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 116.3724 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 0.0099 -DE/DX = 0.0 ! ! D19 D(6,5,8,20) -123.8194 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) 0.0108 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -116.3517 -DE/DX = 0.0 ! ! D22 D(7,5,8,20) 119.8189 -DE/DX = 0.0 ! ! D23 D(22,5,8,9) -119.7975 -DE/DX = 0.0 ! ! D24 D(22,5,8,10) 123.8401 -DE/DX = 0.0 ! ! D25 D(22,5,8,20) 0.0107 -DE/DX = 0.0 ! ! D26 D(6,5,22,3) 155.9586 -DE/DX = 0.0 ! ! D27 D(6,5,22,16) 55.3087 -DE/DX = 0.0 ! ! D28 D(6,5,22,23) -46.1301 -DE/DX = 0.0 ! ! D29 D(7,5,22,3) -88.5227 -DE/DX = 0.0 ! ! D30 D(7,5,22,16) 170.8274 -DE/DX = 0.0 ! ! D31 D(7,5,22,23) 69.3886 -DE/DX = 0.0 ! ! D32 D(8,5,22,3) 32.2046 -DE/DX = 0.0 ! ! D33 D(8,5,22,16) -68.4453 -DE/DX = 0.0 ! ! D34 D(8,5,22,23) -169.8841 -DE/DX = 0.0 ! ! D35 D(5,8,20,1) -32.2189 -DE/DX = 0.0 ! ! D36 D(5,8,20,14) 68.4294 -DE/DX = 0.0 ! ! D37 D(5,8,20,21) 169.8549 -DE/DX = 0.0 ! ! D38 D(9,8,20,1) 88.5058 -DE/DX = 0.0 ! ! D39 D(9,8,20,14) -170.8459 -DE/DX = 0.0 ! ! D40 D(9,8,20,21) -69.4204 -DE/DX = 0.0 ! ! D41 D(10,8,20,1) -155.9744 -DE/DX = 0.0 ! ! D42 D(10,8,20,14) -55.326 -DE/DX = 0.0 ! ! D43 D(10,8,20,21) 46.0995 -DE/DX = 0.0 ! ! D44 D(13,11,12,14) 0.5313 -DE/DX = 0.0 ! ! D45 D(13,11,12,18) -179.0092 -DE/DX = 0.0 ! ! D46 D(12,11,13,16) -0.5283 -DE/DX = 0.0 ! ! D47 D(12,11,13,19) 179.0003 -DE/DX = 0.0 ! ! D48 D(11,12,14,15) -153.9856 -DE/DX = 0.0 ! ! D49 D(11,12,14,16) -0.3299 -DE/DX = 0.0 ! ! D50 D(11,12,14,20) 111.6708 -DE/DX = 0.0 ! ! D51 D(18,12,14,15) 25.434 -DE/DX = 0.0 ! ! D52 D(18,12,14,16) 179.0896 -DE/DX = 0.0 ! ! D53 D(18,12,14,20) -68.9097 -DE/DX = 0.0 ! ! D54 D(11,13,16,14) 0.3216 -DE/DX = 0.0 ! ! D55 D(11,13,16,17) 153.9671 -DE/DX = 0.0 ! ! D56 D(11,13,16,22) -111.6865 -DE/DX = 0.0 ! ! D57 D(19,13,16,14) -179.0828 -DE/DX = 0.0 ! ! D58 D(19,13,16,17) -25.4373 -DE/DX = 0.0 ! ! D59 D(19,13,16,22) 68.9091 -DE/DX = 0.0 ! ! D60 D(12,14,16,13) 0.0049 -DE/DX = 0.0 ! ! D61 D(12,14,16,17) -151.7213 -DE/DX = 0.0 ! ! D62 D(12,14,16,22) 106.7282 -DE/DX = 0.0 ! ! D63 D(15,14,16,13) 151.7454 -DE/DX = 0.0 ! ! D64 D(15,14,16,17) 0.0192 -DE/DX = 0.0 ! ! D65 D(15,14,16,22) -101.5313 -DE/DX = 0.0 ! ! D66 D(20,14,16,13) -106.7098 -DE/DX = 0.0 ! ! D67 D(20,14,16,17) 101.564 -DE/DX = 0.0 ! ! D68 D(20,14,16,22) 0.0135 -DE/DX = 0.0 ! ! D69 D(12,14,20,1) -54.04 -DE/DX = 0.0 ! ! D70 D(12,14,20,8) -174.976 -DE/DX = 0.0 ! ! D71 D(12,14,20,21) 67.6165 -DE/DX = 0.0 ! ! D72 D(15,14,20,1) -174.8013 -DE/DX = 0.0 ! ! D73 D(15,14,20,8) 64.2627 -DE/DX = 0.0 ! ! D74 D(15,14,20,21) -53.1448 -DE/DX = 0.0 ! ! D75 D(16,14,20,1) 57.5132 -DE/DX = 0.0 ! ! D76 D(16,14,20,8) -63.4227 -DE/DX = 0.0 ! ! D77 D(16,14,20,21) 179.1697 -DE/DX = 0.0 ! ! D78 D(13,16,22,3) 54.0152 -DE/DX = 0.0 ! ! D79 D(13,16,22,5) 174.9525 -DE/DX = 0.0 ! ! D80 D(13,16,22,23) -67.6386 -DE/DX = 0.0 ! ! D81 D(14,16,22,3) -57.5383 -DE/DX = 0.0 ! ! D82 D(14,16,22,5) 63.399 -DE/DX = 0.0 ! ! D83 D(14,16,22,23) -179.1921 -DE/DX = 0.0 ! ! D84 D(17,16,22,3) 174.7714 -DE/DX = 0.0 ! ! D85 D(17,16,22,5) -64.2913 -DE/DX = 0.0 ! ! D86 D(17,16,22,23) 53.1176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347836 0.201838 1.081438 2 1 0 -2.486453 0.833980 1.971704 3 6 0 -2.521250 -1.182113 1.164899 4 1 0 -2.797810 -1.650842 2.121556 5 6 0 -2.282215 -1.424578 -1.308539 6 1 0 -1.564583 -1.942510 -1.998904 7 1 0 -3.316443 -1.688426 -1.667551 8 6 0 -2.093426 0.083938 -1.399459 9 1 0 -3.036478 0.549291 -1.802237 10 1 0 -1.281016 0.324470 -2.135655 11 8 0 0.540995 -0.787577 2.366462 12 6 0 0.513665 0.313280 1.487532 13 6 0 0.230574 -1.944177 1.624069 14 6 0 0.156646 -0.164062 0.122804 15 1 0 0.476295 0.393335 -0.761277 16 6 0 -0.018233 -1.559139 0.207137 17 1 0 0.141595 -2.278916 -0.599628 18 8 0 0.782045 1.399517 1.975243 19 8 0 0.230849 -2.997259 2.241153 20 6 0 -1.802092 0.728026 -0.087239 21 1 0 -1.487553 1.784006 -0.121437 22 6 0 -2.138841 -1.960692 0.074827 23 1 0 -2.094298 -3.058003 0.170404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397267 2.171814 0.000000 4 H 2.171807 2.508733 1.100629 0.000000 5 C 2.891630 3.987831 2.496763 3.476001 0.000000 6 H 3.834086 4.931984 3.391617 4.310929 1.122432 7 H 3.473937 4.505063 2.985208 3.824621 1.126115 8 C 2.496692 3.475884 2.891686 3.987877 1.523000 9 H 2.985052 3.824423 3.473776 4.504853 2.169980 10 H 3.391581 4.310808 3.834270 4.932176 2.178460 11 O 3.312941 3.456982 3.313119 3.457286 4.677811 12 C 2.892321 3.083222 3.398676 3.902003 4.319156 13 C 3.398239 3.901441 2.892077 3.082961 3.896701 14 C 2.706527 3.376460 3.048526 3.864496 3.096076 15 H 3.377571 4.054779 3.895827 4.817588 3.348684 16 C 3.048359 3.864301 2.706391 3.376309 2.727818 17 H 3.895817 4.817521 3.377466 4.054556 2.665952 18 O 3.468354 3.317065 4.270037 4.705471 5.305509 19 O 4.269517 4.704756 3.468015 3.316612 4.624838 20 C 1.393023 2.172284 2.394507 3.395473 2.521071 21 H 2.165699 2.506310 3.394268 4.306504 3.512224 22 C 2.394468 3.395463 1.393083 2.172406 1.490528 23 H 3.394234 4.306507 2.165704 2.506397 2.211484 6 7 8 9 10 6 H 0.000000 7 H 1.800936 0.000000 8 C 2.178417 2.170005 0.000000 9 H 2.900729 2.259181 1.126114 0.000000 10 H 2.288735 2.900661 1.122430 1.800933 0.000000 11 O 4.982343 5.653726 4.677806 5.653635 4.982512 12 C 4.643591 5.350804 3.896695 4.845802 4.043326 13 C 4.043331 4.845772 4.319253 5.350756 4.644048 14 C 3.259931 4.194211 2.727931 3.796143 2.721428 15 H 3.339622 4.420399 2.665796 3.667083 2.231995 16 C 2.721174 3.795967 3.096333 4.194385 3.260564 17 H 2.232080 3.667038 3.349347 4.420992 3.340781 18 O 5.698215 6.293087 4.624683 5.438140 4.723497 19 O 4.723786 5.438226 5.305665 6.293048 5.698778 20 C 3.292816 3.260351 1.490519 2.120584 2.151833 21 H 4.173457 4.218187 2.211483 2.597842 2.495992 22 C 2.151851 2.120556 2.521129 3.260236 3.293031 23 H 2.496161 2.597587 3.512302 4.218008 4.173782 11 12 13 14 15 11 O 0.000000 12 C 1.408954 0.000000 13 C 1.408982 2.279231 0.000000 14 C 2.360189 1.489228 2.329822 0.000000 15 H 3.343873 2.250544 3.348763 1.092917 0.000000 16 C 2.360239 2.329867 1.489247 1.408522 2.234846 17 H 3.343845 3.348754 2.250510 2.234892 2.697977 18 O 2.234846 1.220574 3.407012 2.503484 2.931626 19 O 2.234858 3.406993 1.220564 3.538349 4.535522 20 C 3.715879 2.831015 3.768418 2.162543 2.399458 21 H 4.113112 2.959170 4.460729 2.560862 2.489992 22 C 3.716088 3.768616 2.830998 2.915380 3.616552 23 H 4.113670 4.461149 2.959524 3.666594 4.403149 16 17 18 19 20 16 C 0.000000 17 H 1.092929 0.000000 18 O 3.538402 4.535527 0.000000 19 O 2.503488 2.931557 4.439162 0.000000 20 C 2.915465 3.616927 3.373795 4.840662 0.000000 21 H 3.666536 4.403422 3.113675 5.603146 1.102361 22 C 2.162343 2.399279 4.840884 3.373851 2.714566 23 H 2.560858 2.489808 5.603595 3.114162 3.806019 21 22 23 21 H 0.000000 22 C 3.805977 0.000000 23 H 4.888596 1.102366 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 -0.846053 0.698317 1.436155 2 1 0 -0.348903 1.253882 2.245836 3 6 0 -0.846180 -0.698950 1.435937 4 1 0 -0.349133 -1.254852 2.245445 5 6 0 -2.401747 -0.761247 -0.516026 6 1 0 -2.352461 -1.143781 -1.570109 7 1 0 -3.376363 -1.129471 -0.088627 8 6 0 -2.401735 0.761752 -0.515588 9 1 0 -3.376275 1.129711 -0.087790 10 1 0 -2.352627 1.144954 -1.569435 11 8 0 2.154866 0.000021 0.218597 12 6 0 1.467022 1.139630 -0.243264 13 6 0 1.466933 -1.139602 -0.243183 14 6 0 0.277367 0.704277 -1.026198 15 1 0 -0.142238 1.349001 -1.802555 16 6 0 0.277327 -0.704245 -1.026228 17 1 0 -0.142039 -1.348976 -1.802725 18 8 0 1.949540 2.219598 0.057808 19 8 0 1.949475 -2.219564 0.057832 20 6 0 -1.303386 1.357249 0.297222 21 1 0 -1.153115 2.444248 0.192093 22 6 0 -1.303582 -1.357316 0.296630 23 1 0 -1.153698 -2.444347 0.191229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577790 0.8580893 0.6509455 ********************************************************************** 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 -- -1.55275 -1.45885 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13821 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150333 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847279 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140035 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909902 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900619 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909896 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258660 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678880 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 3.678898 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.206930 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826731 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206843 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826725 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265276 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265255 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.083419 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861268 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.083439 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861281 Mulliken charges: 1 1 C -0.150375 2 H 0.152707 3 C -0.150333 4 H 0.152721 5 C -0.140035 6 H 0.090098 7 H 0.099377 8 C -0.140039 9 H 0.099381 10 H 0.090104 11 O -0.258660 12 C 0.321120 13 C 0.321102 14 C -0.206930 15 H 0.173269 16 C -0.206843 17 H 0.173275 18 O -0.265276 19 O -0.265255 20 C -0.083419 21 H 0.138732 22 C -0.083439 23 H 0.138719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002332 3 C 0.002388 5 C 0.049440 8 C 0.049445 11 O -0.258660 12 C 0.321120 13 C 0.321102 14 C -0.033661 16 C -0.033568 18 O -0.265276 19 O -0.265255 20 C 0.055313 22 C 0.055280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= -0.0004 Z= -1.9277 Tot= 6.1661 N-N= 4.686201294343D+02 E-N=-8.394439320386D+02 KE=-4.711695325121D+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,-2.3478362547,0.2018377283,1.0814375658|H,-2.486452758 2,0.8339803313,1.9717036605|C,-2.5212495995,-1.1821125089,1.1648994948 |H,-2.7978101144,-1.6508421488,2.1215561109|C,-2.2822145649,-1.4245784 794,-1.3085389398|H,-1.5645827431,-1.9425103577,-1.9989039686|H,-3.316 4433635,-1.688426391,-1.6675512357|C,-2.0934255942,0.0839376071,-1.399 4588794|H,-3.0364783931,0.5492911548,-1.8022374324|H,-1.281016283,0.32 44695284,-2.1356545136|O,0.5409954375,-0.7875768409,2.3664615167|C,0.5 136649182,0.3132803679,1.4875316231|C,0.2305740481,-1.9441768347,1.624 0690022|C,0.156645575,-0.1640616675,0.1228043822|H,0.4762954925,0.3933 349627,-0.7612772021|C,-0.0182328845,-1.5591390152,0.2071368643|H,0.14 15948082,-2.2789159878,-0.5996282329|O,0.7820447187,1.3995167846,1.975 2431505|O,0.2308489949,-2.9972590873,2.2411534605|C,-1.8020923849,0.72 80257386,-0.0872385948|H,-1.4875528076,1.7840064805,-0.1214372165|C,-2 .1388405131,-1.9606919039,0.0748267398|H,-2.0942984644,-3.0580031409,0 .1704042946||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=4.7 16e-009|RMSF=1.432e-005|Dipole=-1.1119535,0.0087983,-2.1560727|PG=C01 [X(C10H10O3)]||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 13:58:59 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\mal+cyclo exo attempt 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3478362547,0.2018377283,1.0814375658 H,0,-2.4864527582,0.8339803313,1.9717036605 C,0,-2.5212495995,-1.1821125089,1.1648994948 H,0,-2.7978101144,-1.6508421488,2.1215561109 C,0,-2.2822145649,-1.4245784794,-1.3085389398 H,0,-1.5645827431,-1.9425103577,-1.9989039686 H,0,-3.3164433635,-1.688426391,-1.6675512357 C,0,-2.0934255942,0.0839376071,-1.3994588794 H,0,-3.0364783931,0.5492911548,-1.8022374324 H,0,-1.281016283,0.3244695284,-2.1356545136 O,0,0.5409954375,-0.7875768409,2.3664615167 C,0,0.5136649182,0.3132803679,1.4875316231 C,0,0.2305740481,-1.9441768347,1.6240690022 C,0,0.156645575,-0.1640616675,0.1228043822 H,0,0.4762954925,0.3933349627,-0.7612772021 C,0,-0.0182328845,-1.5591390152,0.2071368643 H,0,0.1415948082,-2.2789159878,-0.5996282329 O,0,0.7820447187,1.3995167846,1.9752431505 O,0,0.2308489949,-2.9972590873,2.2411534605 C,0,-1.8020923849,0.7280257386,-0.0872385948 H,0,-1.4875528076,1.7840064805,-0.1214372165 C,0,-2.1388405131,-1.9606919039,0.0748267398 H,0,-2.0942984644,-3.0580031409,0.1704042946 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.393 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(3,22) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1224 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1261 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.523 calculate D2E/DX2 analytically ! ! R9 R(5,22) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1224 calculate D2E/DX2 analytically ! ! R12 R(8,20) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.409 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.409 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.4892 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.2206 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.2206 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(14,20) 2.1625 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(16,22) 2.1623 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.1024 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1024 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3263 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 120.7299 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 118.2204 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.326 calculate D2E/DX2 analytically ! ! A5 A(1,3,22) 118.2132 calculate D2E/DX2 analytically ! ! A6 A(4,3,22) 120.7366 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 106.4385 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.9425 calculate D2E/DX2 analytically ! ! A9 A(6,5,22) 110.0825 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0797 calculate D2E/DX2 analytically ! ! A11 A(7,5,22) 107.4548 calculate D2E/DX2 analytically ! ! A12 A(8,5,22) 113.562 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 109.0779 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.946 calculate D2E/DX2 analytically ! ! A15 A(5,8,20) 113.5585 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.4384 calculate D2E/DX2 analytically ! ! A17 A(9,8,20) 107.4576 calculate D2E/DX2 analytically ! ! A18 A(10,8,20) 110.0818 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.9635 calculate D2E/DX2 analytically ! ! A20 A(11,12,14) 109.0187 calculate D2E/DX2 analytically ! ! A21 A(11,12,18) 116.2193 calculate D2E/DX2 analytically ! ! A22 A(14,12,18) 134.7598 calculate D2E/DX2 analytically ! ! A23 A(11,13,16) 109.0194 calculate D2E/DX2 analytically ! ! A24 A(11,13,19) 116.2189 calculate D2E/DX2 analytically ! ! A25 A(16,13,19) 134.7593 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 120.511 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 106.9998 calculate D2E/DX2 analytically ! ! A28 A(12,14,20) 100.0161 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 126.1489 calculate D2E/DX2 analytically ! ! A30 A(15,14,20) 88.6222 calculate D2E/DX2 analytically ! ! A31 A(16,14,20) 107.5741 calculate D2E/DX2 analytically ! ! A32 A(13,16,14) 106.9957 calculate D2E/DX2 analytically ! ! A33 A(13,16,17) 120.5055 calculate D2E/DX2 analytically ! ! A34 A(13,16,22) 100.0233 calculate D2E/DX2 analytically ! ! A35 A(14,16,17) 126.1525 calculate D2E/DX2 analytically ! ! A36 A(14,16,22) 107.5794 calculate D2E/DX2 analytically ! ! A37 A(17,16,22) 88.6218 calculate D2E/DX2 analytically ! ! A38 A(1,20,8) 119.9201 calculate D2E/DX2 analytically ! ! A39 A(1,20,14) 96.7503 calculate D2E/DX2 analytically ! ! A40 A(1,20,21) 119.9768 calculate D2E/DX2 analytically ! ! A41 A(8,20,14) 94.8351 calculate D2E/DX2 analytically ! ! A42 A(8,20,21) 116.2572 calculate D2E/DX2 analytically ! ! A43 A(14,20,21) 98.0324 calculate D2E/DX2 analytically ! ! A44 A(3,22,5) 119.921 calculate D2E/DX2 analytically ! ! A45 A(3,22,16) 96.7502 calculate D2E/DX2 analytically ! ! A46 A(3,22,23) 119.9719 calculate D2E/DX2 analytically ! ! A47 A(5,22,16) 94.8374 calculate D2E/DX2 analytically ! ! A48 A(5,22,23) 116.2562 calculate D2E/DX2 analytically ! ! A49 A(16,22,23) 98.0432 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,22) -170.323 calculate D2E/DX2 analytically ! ! D3 D(20,1,3,4) 170.3283 calculate D2E/DX2 analytically ! ! D4 D(20,1,3,22) 0.0052 calculate D2E/DX2 analytically ! ! D5 D(2,1,20,8) -156.0361 calculate D2E/DX2 analytically ! ! D6 D(2,1,20,14) 104.406 calculate D2E/DX2 analytically ! ! D7 D(2,1,20,21) 1.067 calculate D2E/DX2 analytically ! ! D8 D(3,1,20,8) 33.6763 calculate D2E/DX2 analytically ! ! D9 D(3,1,20,14) -65.8816 calculate D2E/DX2 analytically ! ! D10 D(3,1,20,21) -169.2205 calculate D2E/DX2 analytically ! ! D11 D(1,3,22,5) -33.6777 calculate D2E/DX2 analytically ! ! D12 D(1,3,22,16) 65.8831 calculate D2E/DX2 analytically ! ! D13 D(1,3,22,23) 169.2336 calculate D2E/DX2 analytically ! ! D14 D(4,3,22,5) 156.0406 calculate D2E/DX2 analytically ! ! D15 D(4,3,22,16) -104.3985 calculate D2E/DX2 analytically ! ! D16 D(4,3,22,23) -1.0481 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 116.3724 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 0.0099 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,20) -123.8194 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) 0.0108 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -116.3517 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,20) 119.8189 calculate D2E/DX2 analytically ! ! D23 D(22,5,8,9) -119.7975 calculate D2E/DX2 analytically ! ! D24 D(22,5,8,10) 123.8401 calculate D2E/DX2 analytically ! ! D25 D(22,5,8,20) 0.0107 calculate D2E/DX2 analytically ! ! D26 D(6,5,22,3) 155.9586 calculate D2E/DX2 analytically ! ! D27 D(6,5,22,16) 55.3087 calculate D2E/DX2 analytically ! ! D28 D(6,5,22,23) -46.1301 calculate D2E/DX2 analytically ! ! D29 D(7,5,22,3) -88.5227 calculate D2E/DX2 analytically ! ! D30 D(7,5,22,16) 170.8274 calculate D2E/DX2 analytically ! ! D31 D(7,5,22,23) 69.3886 calculate D2E/DX2 analytically ! ! D32 D(8,5,22,3) 32.2046 calculate D2E/DX2 analytically ! ! D33 D(8,5,22,16) -68.4453 calculate D2E/DX2 analytically ! ! D34 D(8,5,22,23) -169.8841 calculate D2E/DX2 analytically ! ! D35 D(5,8,20,1) -32.2189 calculate D2E/DX2 analytically ! ! D36 D(5,8,20,14) 68.4294 calculate D2E/DX2 analytically ! ! D37 D(5,8,20,21) 169.8549 calculate D2E/DX2 analytically ! ! D38 D(9,8,20,1) 88.5058 calculate D2E/DX2 analytically ! ! D39 D(9,8,20,14) -170.8459 calculate D2E/DX2 analytically ! ! D40 D(9,8,20,21) -69.4204 calculate D2E/DX2 analytically ! ! D41 D(10,8,20,1) -155.9744 calculate D2E/DX2 analytically ! ! D42 D(10,8,20,14) -55.326 calculate D2E/DX2 analytically ! ! D43 D(10,8,20,21) 46.0995 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,14) 0.5313 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,18) -179.0092 calculate D2E/DX2 analytically ! ! D46 D(12,11,13,16) -0.5283 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,19) 179.0003 calculate D2E/DX2 analytically ! ! D48 D(11,12,14,15) -153.9856 calculate D2E/DX2 analytically ! ! D49 D(11,12,14,16) -0.3299 calculate D2E/DX2 analytically ! ! D50 D(11,12,14,20) 111.6708 calculate D2E/DX2 analytically ! ! D51 D(18,12,14,15) 25.434 calculate D2E/DX2 analytically ! ! D52 D(18,12,14,16) 179.0896 calculate D2E/DX2 analytically ! ! D53 D(18,12,14,20) -68.9097 calculate D2E/DX2 analytically ! ! D54 D(11,13,16,14) 0.3216 calculate D2E/DX2 analytically ! ! D55 D(11,13,16,17) 153.9671 calculate D2E/DX2 analytically ! ! D56 D(11,13,16,22) -111.6865 calculate D2E/DX2 analytically ! ! D57 D(19,13,16,14) -179.0828 calculate D2E/DX2 analytically ! ! D58 D(19,13,16,17) -25.4373 calculate D2E/DX2 analytically ! ! D59 D(19,13,16,22) 68.9091 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,13) 0.0049 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,17) -151.7213 calculate D2E/DX2 analytically ! ! D62 D(12,14,16,22) 106.7282 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,13) 151.7454 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,17) 0.0192 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,22) -101.5313 calculate D2E/DX2 analytically ! ! D66 D(20,14,16,13) -106.7098 calculate D2E/DX2 analytically ! ! D67 D(20,14,16,17) 101.564 calculate D2E/DX2 analytically ! ! D68 D(20,14,16,22) 0.0135 calculate D2E/DX2 analytically ! ! D69 D(12,14,20,1) -54.04 calculate D2E/DX2 analytically ! ! D70 D(12,14,20,8) -174.976 calculate D2E/DX2 analytically ! ! D71 D(12,14,20,21) 67.6165 calculate D2E/DX2 analytically ! ! D72 D(15,14,20,1) -174.8013 calculate D2E/DX2 analytically ! ! D73 D(15,14,20,8) 64.2627 calculate D2E/DX2 analytically ! ! D74 D(15,14,20,21) -53.1448 calculate D2E/DX2 analytically ! ! D75 D(16,14,20,1) 57.5132 calculate D2E/DX2 analytically ! ! D76 D(16,14,20,8) -63.4227 calculate D2E/DX2 analytically ! ! D77 D(16,14,20,21) 179.1697 calculate D2E/DX2 analytically ! ! D78 D(13,16,22,3) 54.0152 calculate D2E/DX2 analytically ! ! D79 D(13,16,22,5) 174.9525 calculate D2E/DX2 analytically ! ! D80 D(13,16,22,23) -67.6386 calculate D2E/DX2 analytically ! ! D81 D(14,16,22,3) -57.5383 calculate D2E/DX2 analytically ! ! D82 D(14,16,22,5) 63.399 calculate D2E/DX2 analytically ! ! D83 D(14,16,22,23) -179.1921 calculate D2E/DX2 analytically ! ! D84 D(17,16,22,3) 174.7714 calculate D2E/DX2 analytically ! ! D85 D(17,16,22,5) -64.2913 calculate D2E/DX2 analytically ! ! D86 D(17,16,22,23) 53.1176 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 -2.347836 0.201838 1.081438 2 1 0 -2.486453 0.833980 1.971704 3 6 0 -2.521250 -1.182113 1.164899 4 1 0 -2.797810 -1.650842 2.121556 5 6 0 -2.282215 -1.424578 -1.308539 6 1 0 -1.564583 -1.942510 -1.998904 7 1 0 -3.316443 -1.688426 -1.667551 8 6 0 -2.093426 0.083938 -1.399459 9 1 0 -3.036478 0.549291 -1.802237 10 1 0 -1.281016 0.324470 -2.135655 11 8 0 0.540995 -0.787577 2.366462 12 6 0 0.513665 0.313280 1.487532 13 6 0 0.230574 -1.944177 1.624069 14 6 0 0.156646 -0.164062 0.122804 15 1 0 0.476295 0.393335 -0.761277 16 6 0 -0.018233 -1.559139 0.207137 17 1 0 0.141595 -2.278916 -0.599628 18 8 0 0.782045 1.399517 1.975243 19 8 0 0.230849 -2.997259 2.241153 20 6 0 -1.802092 0.728026 -0.087239 21 1 0 -1.487553 1.784006 -0.121437 22 6 0 -2.138841 -1.960692 0.074827 23 1 0 -2.094298 -3.058003 0.170404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397267 2.171814 0.000000 4 H 2.171807 2.508733 1.100629 0.000000 5 C 2.891630 3.987831 2.496763 3.476001 0.000000 6 H 3.834086 4.931984 3.391617 4.310929 1.122432 7 H 3.473937 4.505063 2.985208 3.824621 1.126115 8 C 2.496692 3.475884 2.891686 3.987877 1.523000 9 H 2.985052 3.824423 3.473776 4.504853 2.169980 10 H 3.391581 4.310808 3.834270 4.932176 2.178460 11 O 3.312941 3.456982 3.313119 3.457286 4.677811 12 C 2.892321 3.083222 3.398676 3.902003 4.319156 13 C 3.398239 3.901441 2.892077 3.082961 3.896701 14 C 2.706527 3.376460 3.048526 3.864496 3.096076 15 H 3.377571 4.054779 3.895827 4.817588 3.348684 16 C 3.048359 3.864301 2.706391 3.376309 2.727818 17 H 3.895817 4.817521 3.377466 4.054556 2.665952 18 O 3.468354 3.317065 4.270037 4.705471 5.305509 19 O 4.269517 4.704756 3.468015 3.316612 4.624838 20 C 1.393023 2.172284 2.394507 3.395473 2.521071 21 H 2.165699 2.506310 3.394268 4.306504 3.512224 22 C 2.394468 3.395463 1.393083 2.172406 1.490528 23 H 3.394234 4.306507 2.165704 2.506397 2.211484 6 7 8 9 10 6 H 0.000000 7 H 1.800936 0.000000 8 C 2.178417 2.170005 0.000000 9 H 2.900729 2.259181 1.126114 0.000000 10 H 2.288735 2.900661 1.122430 1.800933 0.000000 11 O 4.982343 5.653726 4.677806 5.653635 4.982512 12 C 4.643591 5.350804 3.896695 4.845802 4.043326 13 C 4.043331 4.845772 4.319253 5.350756 4.644048 14 C 3.259931 4.194211 2.727931 3.796143 2.721428 15 H 3.339622 4.420399 2.665796 3.667083 2.231995 16 C 2.721174 3.795967 3.096333 4.194385 3.260564 17 H 2.232080 3.667038 3.349347 4.420992 3.340781 18 O 5.698215 6.293087 4.624683 5.438140 4.723497 19 O 4.723786 5.438226 5.305665 6.293048 5.698778 20 C 3.292816 3.260351 1.490519 2.120584 2.151833 21 H 4.173457 4.218187 2.211483 2.597842 2.495992 22 C 2.151851 2.120556 2.521129 3.260236 3.293031 23 H 2.496161 2.597587 3.512302 4.218008 4.173782 11 12 13 14 15 11 O 0.000000 12 C 1.408954 0.000000 13 C 1.408982 2.279231 0.000000 14 C 2.360189 1.489228 2.329822 0.000000 15 H 3.343873 2.250544 3.348763 1.092917 0.000000 16 C 2.360239 2.329867 1.489247 1.408522 2.234846 17 H 3.343845 3.348754 2.250510 2.234892 2.697977 18 O 2.234846 1.220574 3.407012 2.503484 2.931626 19 O 2.234858 3.406993 1.220564 3.538349 4.535522 20 C 3.715879 2.831015 3.768418 2.162543 2.399458 21 H 4.113112 2.959170 4.460729 2.560862 2.489992 22 C 3.716088 3.768616 2.830998 2.915380 3.616552 23 H 4.113670 4.461149 2.959524 3.666594 4.403149 16 17 18 19 20 16 C 0.000000 17 H 1.092929 0.000000 18 O 3.538402 4.535527 0.000000 19 O 2.503488 2.931557 4.439162 0.000000 20 C 2.915465 3.616927 3.373795 4.840662 0.000000 21 H 3.666536 4.403422 3.113675 5.603146 1.102361 22 C 2.162343 2.399279 4.840884 3.373851 2.714566 23 H 2.560858 2.489808 5.603595 3.114162 3.806019 21 22 23 21 H 0.000000 22 C 3.805977 0.000000 23 H 4.888596 1.102366 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 -0.846053 0.698317 1.436155 2 1 0 -0.348903 1.253882 2.245836 3 6 0 -0.846180 -0.698950 1.435937 4 1 0 -0.349133 -1.254852 2.245445 5 6 0 -2.401747 -0.761247 -0.516026 6 1 0 -2.352461 -1.143781 -1.570109 7 1 0 -3.376363 -1.129471 -0.088627 8 6 0 -2.401735 0.761752 -0.515588 9 1 0 -3.376275 1.129711 -0.087790 10 1 0 -2.352627 1.144954 -1.569435 11 8 0 2.154866 0.000021 0.218597 12 6 0 1.467022 1.139630 -0.243264 13 6 0 1.466933 -1.139602 -0.243183 14 6 0 0.277367 0.704277 -1.026198 15 1 0 -0.142238 1.349001 -1.802555 16 6 0 0.277327 -0.704245 -1.026228 17 1 0 -0.142039 -1.348976 -1.802725 18 8 0 1.949540 2.219598 0.057808 19 8 0 1.949475 -2.219564 0.057832 20 6 0 -1.303386 1.357249 0.297222 21 1 0 -1.153115 2.444248 0.192093 22 6 0 -1.303582 -1.357316 0.296630 23 1 0 -1.153698 -2.444347 0.191229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577790 0.8580893 0.6509455 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 468.6201294343 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\mal+cyclo exo attempt 2.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) = -0.515047876016E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55275 -1.45885 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13821 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150333 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847279 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140035 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909902 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900619 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909896 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258660 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678880 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 3.678898 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.206930 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826731 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206843 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826725 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265276 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265255 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.083419 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861268 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.083439 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861281 Mulliken charges: 1 1 C -0.150375 2 H 0.152707 3 C -0.150333 4 H 0.152721 5 C -0.140035 6 H 0.090098 7 H 0.099377 8 C -0.140039 9 H 0.099381 10 H 0.090104 11 O -0.258660 12 C 0.321120 13 C 0.321102 14 C -0.206930 15 H 0.173269 16 C -0.206843 17 H 0.173275 18 O -0.265276 19 O -0.265255 20 C -0.083419 21 H 0.138732 22 C -0.083439 23 H 0.138719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002332 3 C 0.002388 5 C 0.049440 8 C 0.049445 11 O -0.258660 12 C 0.321120 13 C 0.321102 14 C -0.033661 16 C -0.033568 18 O -0.265276 19 O -0.265255 20 C 0.055313 22 C 0.055280 APT charges: 1 1 C -0.189053 2 H 0.147440 3 C -0.188938 4 H 0.147461 5 C -0.041881 6 H 0.036075 7 H 0.050496 8 C -0.041902 9 H 0.050503 10 H 0.036087 11 O -0.809727 12 C 1.115040 13 C 1.114926 14 C -0.150797 15 H 0.116808 16 C -0.150508 17 H 0.116789 18 O -0.711048 19 O -0.711004 20 C -0.066469 21 H 0.098177 22 C -0.066659 23 H 0.098182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041613 3 C -0.041478 5 C 0.044691 8 C 0.044687 11 O -0.809727 12 C 1.115040 13 C 1.114926 14 C -0.033988 16 C -0.033719 18 O -0.711048 19 O -0.711004 20 C 0.031709 22 C 0.031523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= -0.0004 Z= -1.9277 Tot= 6.1661 N-N= 4.686201294343D+02 E-N=-8.394439320477D+02 KE=-4.711695325040D+01 Exact polarizability: 98.589 0.004 121.598 -0.849 -0.001 82.629 Approx polarizability: 66.324 0.006 116.033 -0.814 -0.002 72.227 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 --- -806.3297 -1.1890 -0.2701 -0.0104 0.6556 1.7543 Low frequencies --- 3.0329 62.4866 111.7412 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5173663 23.5559345 8.9861037 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 -- -806.3297 62.4865 111.7412 Red. masses -- 6.7021 4.3334 6.8016 Frc consts -- 2.5674 0.0100 0.0500 IR Inten -- 71.6138 1.5334 3.4388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 3 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 4 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 5 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 6 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 7 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 8 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 9 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 10 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 11 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 12 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 13 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 14 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 15 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 16 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 17 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 18 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 19 8 -0.01 0.00 0.00 -0.03 -0.06 -0.19 -0.20 -0.01 0.15 20 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 21 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 22 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 23 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 4 5 6 A A A Frequencies -- 113.6117 166.4027 188.0817 Red. masses -- 7.1831 15.5194 2.2249 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2328 0.9924 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 2 1 -0.15 -0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 3 6 0.07 -0.08 -0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 4 1 0.15 -0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 5 6 0.02 -0.14 0.02 0.01 0.00 0.02 -0.13 0.01 0.12 6 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 7 1 0.07 -0.16 0.12 0.01 0.00 0.04 -0.11 0.24 0.37 8 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 0.13 0.01 -0.12 9 1 -0.07 -0.16 -0.12 0.01 0.00 0.04 0.11 0.24 -0.37 10 1 0.06 -0.16 -0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 11 8 0.00 0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 12 6 0.11 0.08 -0.02 -0.07 0.00 0.08 0.01 0.03 0.00 13 6 -0.11 0.08 0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 14 6 0.02 0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 15 1 0.02 0.26 0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 16 6 -0.02 0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 17 1 -0.02 0.26 -0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 18 8 0.32 0.02 -0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 19 8 -0.32 0.02 0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 20 6 -0.11 -0.07 0.06 0.02 0.00 -0.01 0.09 -0.05 -0.02 21 1 -0.24 -0.05 0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 22 6 0.11 -0.07 -0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 23 1 0.24 -0.05 -0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 7 8 9 A A A Frequencies -- 221.7566 241.4585 340.3338 Red. masses -- 4.0732 3.2219 3.0427 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6940 0.6165 0.4194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 2 1 -0.24 0.00 0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 3 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 4 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 5 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 6 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 7 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 8 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 9 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 10 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 11 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 12 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 13 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 14 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 15 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 16 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 17 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 18 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 19 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 20 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 21 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 22 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 23 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 10 11 12 A A A Frequencies -- 392.2874 447.5558 492.3901 Red. masses -- 10.8464 7.7052 2.1131 Frc consts -- 0.9834 0.9094 0.3018 IR Inten -- 18.4997 0.2214 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 3 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 4 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 5 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 6 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 7 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 8 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 9 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 10 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 11 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 12 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 13 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 14 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 15 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 16 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 17 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 18 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 19 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 20 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 21 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 22 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 23 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 13 14 15 A A A Frequencies -- 549.6613 583.1908 600.5779 Red. masses -- 6.4143 5.5391 5.4329 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8646 0.8284 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 3 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 4 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 5 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 6 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 7 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 8 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 9 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 10 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 11 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 12 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 13 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 14 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 15 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 16 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 17 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 18 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 19 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 20 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 21 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 22 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 23 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 16 17 18 A A A Frequencies -- 677.8452 698.3329 732.3323 Red. masses -- 7.2707 12.1311 5.8991 Frc consts -- 1.9683 3.4856 1.8640 IR Inten -- 6.6222 1.4010 5.9356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 3 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 4 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 5 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 6 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 7 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 8 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 9 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 10 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 11 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 12 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 13 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 14 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 15 1 0.31 0.09 -0.15 -0.01 -0.25 -0.14 0.41 -0.19 -0.20 16 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 17 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 18 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 19 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 20 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 21 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 22 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 23 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 19 20 21 A A A Frequencies -- 773.3344 800.3066 801.8026 Red. masses -- 6.3590 1.2579 1.1393 Frc consts -- 2.2406 0.4747 0.4315 IR Inten -- 2.2959 0.9666 62.5169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 3 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 4 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 5 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 6 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 7 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 8 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 9 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 10 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 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 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 15 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 16 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 17 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 18 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 21 1 -0.13 0.05 0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 22 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 23 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 22 23 24 A A A Frequencies -- 879.6601 895.7919 973.9879 Red. masses -- 1.5250 1.1396 1.5946 Frc consts -- 0.6953 0.5388 0.8912 IR Inten -- 1.6592 15.7625 0.1881 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.21 0.05 0.21 3 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 4 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.21 0.05 -0.21 5 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 6 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 7 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 0.12 0.03 0.14 8 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 9 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 10 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 12 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 13 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 14 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 15 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 16 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 17 1 0.02 -0.06 -0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 21 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 22 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 23 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 25 26 27 A A A Frequencies -- 980.7294 982.8917 995.1331 Red. masses -- 1.3122 1.4267 1.9009 Frc consts -- 0.7436 0.8121 1.1091 IR Inten -- 1.7846 6.1715 0.0630 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.11 -0.02 -0.06 0.04 0.06 0.08 2 1 -0.19 0.01 0.14 -0.49 0.03 0.26 0.10 0.08 0.02 3 6 0.05 0.00 0.00 -0.11 -0.02 0.06 -0.04 0.06 -0.08 4 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 -0.10 0.08 -0.02 5 6 -0.01 -0.03 -0.03 0.02 0.00 -0.01 0.00 0.04 0.08 6 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 0.24 0.06 0.08 7 1 -0.07 0.16 0.01 0.04 -0.01 0.06 -0.11 0.13 -0.14 8 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 0.04 -0.08 9 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 0.11 0.13 0.14 10 1 -0.05 0.18 0.03 0.02 -0.03 0.00 -0.24 0.06 -0.08 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 13 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 14 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 -0.01 -0.04 15 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 -0.33 0.15 0.31 16 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 -0.01 0.04 17 1 0.24 0.18 -0.27 0.22 0.11 -0.22 0.34 0.15 -0.31 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 -0.12 0.00 21 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 -0.26 -0.06 0.14 22 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 -0.12 0.00 23 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 0.26 -0.06 -0.14 28 29 30 A A A Frequencies -- 1058.6967 1060.3946 1071.3551 Red. masses -- 2.1780 1.6520 1.9848 Frc consts -- 1.4383 1.0945 1.3422 IR Inten -- 1.7700 2.3240 7.1561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 2 1 -0.08 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 3 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 4 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.17 0.03 0.02 -0.02 5 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.02 0.00 0.04 6 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 7 1 0.07 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 8 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 9 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 10 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 11 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 12 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 13 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 14 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 15 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 16 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 17 1 0.05 0.19 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 18 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 19 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 20 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 21 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 0.04 -0.03 -0.04 22 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 23 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 31 32 33 A A A Frequencies -- 1094.0390 1099.5225 1099.7045 Red. masses -- 1.6004 2.3288 1.7800 Frc consts -- 1.1286 1.6588 1.2683 IR Inten -- 5.1821 7.7877 13.9604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 2 1 -0.02 0.03 -0.01 0.01 0.00 0.00 0.14 -0.34 0.19 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 4 1 -0.02 -0.03 -0.01 0.00 -0.02 -0.01 -0.14 -0.34 -0.19 5 6 0.03 0.03 0.02 0.02 0.02 0.01 0.10 -0.01 0.02 6 1 0.06 -0.05 0.05 0.00 0.03 0.00 0.08 -0.25 0.10 7 1 -0.05 0.19 -0.01 0.00 0.02 -0.03 0.23 -0.18 0.23 8 6 0.03 -0.03 0.02 0.01 -0.02 0.00 -0.10 -0.01 -0.02 9 1 -0.05 -0.19 -0.01 -0.02 -0.03 -0.04 -0.23 -0.18 -0.22 10 1 0.06 0.05 0.05 -0.01 -0.04 -0.01 -0.08 -0.25 -0.10 11 8 0.03 0.00 0.02 0.16 0.00 0.10 0.00 0.06 0.00 12 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.02 0.00 13 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 14 6 -0.11 0.03 -0.06 -0.12 -0.01 -0.10 0.04 -0.02 0.00 15 1 0.27 0.55 0.16 -0.43 -0.42 -0.28 -0.01 0.13 0.15 16 6 -0.11 -0.03 -0.06 -0.12 0.01 -0.10 -0.04 -0.02 0.01 17 1 0.27 -0.55 0.16 -0.42 0.43 -0.29 0.02 0.11 -0.13 18 8 0.02 0.05 0.02 0.04 0.06 0.02 0.00 -0.02 0.00 19 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.00 -0.01 0.00 20 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 21 1 0.03 -0.03 -0.16 -0.04 0.00 -0.05 -0.05 0.11 0.16 22 6 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.10 0.08 0.03 23 1 0.03 0.03 -0.16 -0.03 0.01 -0.06 0.05 0.11 -0.16 34 35 36 A A A Frequencies -- 1165.4497 1170.7290 1182.0072 Red. masses -- 1.2128 1.1503 1.2226 Frc consts -- 0.9706 0.9289 1.0064 IR Inten -- 1.6779 1.5648 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 1 0.03 0.01 0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 3 6 0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 4 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 5 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 6 1 -0.26 0.35 -0.18 0.05 -0.41 0.09 0.00 0.11 -0.03 7 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 8 6 0.00 0.00 -0.05 -0.04 0.00 0.07 0.04 0.02 0.02 9 1 0.22 0.36 0.16 0.16 0.51 0.07 0.12 0.14 0.11 10 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 15 1 0.12 0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 21 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 22 6 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 0.04 0.01 23 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 0.28 0.05 0.34 37 38 39 A A A Frequencies -- 1201.5244 1204.0929 1208.8931 Red. masses -- 1.4135 1.1507 3.0584 Frc consts -- 1.2023 0.9830 2.6334 IR Inten -- 1.1213 33.4467 233.6130 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 3 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 4 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 5 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 6 1 -0.02 -0.08 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 7 1 -0.13 0.11 -0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 8 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 9 1 -0.13 -0.11 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 10 1 -0.02 0.08 0.01 0.06 0.21 0.06 0.02 0.13 0.04 11 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 12 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 13 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 14 6 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 15 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.32 -0.33 -0.16 16 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 17 1 -0.07 0.00 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 18 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 20 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 21 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 -0.19 0.00 -0.31 22 6 0.03 -0.08 -0.02 0.00 0.01 0.02 0.02 0.00 0.00 23 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.19 0.00 0.31 40 41 42 A A A Frequencies -- 1240.4093 1306.5313 1335.6745 Red. masses -- 1.1165 2.8472 1.3215 Frc consts -- 1.0121 2.8635 1.3890 IR Inten -- 2.6961 10.9546 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 2 1 0.02 -0.04 0.03 -0.01 0.08 -0.04 -0.07 0.39 -0.22 3 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 4 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 5 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 6 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 7 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 8 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 9 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 10 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 11 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 14 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 15 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 16 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 17 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 18 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 20 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 21 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 22 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 23 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 43 44 45 A A A Frequencies -- 1391.4317 1391.4686 1403.8462 Red. masses -- 1.1135 8.0306 1.4378 Frc consts -- 1.2701 9.1611 1.6695 IR Inten -- 2.7141 207.5597 10.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 4 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 5 6 -0.03 -0.05 -0.02 0.02 -0.01 0.01 -0.08 0.08 -0.06 6 1 0.44 0.24 -0.08 -0.13 -0.05 0.01 0.48 0.11 -0.03 7 1 0.07 0.25 0.41 -0.02 -0.07 -0.12 0.11 0.17 0.42 8 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.06 9 1 -0.07 0.25 -0.41 -0.03 0.10 -0.16 0.11 -0.17 0.42 10 1 -0.43 0.24 0.08 -0.18 0.07 0.02 0.48 -0.11 -0.03 11 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 13 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 14 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 15 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 16 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 17 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 18 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 20 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 21 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 22 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 23 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 46 47 48 A A A Frequencies -- 1408.1891 1441.4144 1479.9496 Red. masses -- 2.0918 2.3169 5.6590 Frc consts -- 2.4440 2.8361 7.3027 IR Inten -- 1.5503 3.1193 98.1699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.07 2 1 0.00 0.07 -0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 3 6 0.00 -0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 4 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 5 6 -0.03 0.21 -0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 6 1 -0.21 -0.37 0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 7 1 0.05 -0.34 -0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 8 6 -0.03 -0.21 -0.02 0.14 0.11 0.11 0.05 0.00 0.02 9 1 0.05 0.34 -0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 10 1 -0.21 0.37 0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 15 1 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 17 1 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 20 6 0.02 0.05 0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 21 1 0.18 0.04 0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 22 6 0.02 -0.05 0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 23 1 0.18 -0.04 0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 49 50 51 A A A Frequencies -- 1544.9185 1672.4169 1695.3727 Red. masses -- 4.5384 9.5408 8.4343 Frc consts -- 6.3821 15.7226 14.2833 IR Inten -- 2.8111 13.5723 18.2346 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 1 0.13 -0.15 0.32 -0.02 0.02 0.06 0.04 0.30 0.00 3 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 4 1 0.13 0.15 0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 5 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 6 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 7 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 8 6 0.06 0.03 0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 9 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 10 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 0.14 0.05 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 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 15 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 16 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 17 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 -0.21 0.14 -0.34 21 1 0.19 0.05 0.34 0.04 -0.10 0.12 0.11 0.15 0.08 22 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 0.21 0.13 0.34 23 1 0.19 -0.05 0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 52 53 54 A A A Frequencies -- 2099.3397 2175.7708 2985.5610 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1664 35.9179 5.7043 IR Inten -- 616.8133 199.7975 0.5079 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 -0.01 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 0.01 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 -0.04 0.00 0.05 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 7 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 11 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 13 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 14 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 15 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 18 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 19 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 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 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 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 0.00 0.01 0.00 0.00 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 3008.0770 3078.3854 3079.2766 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8568 5.8771 IR Inten -- 11.2885 6.3388 2.0290 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 0.01 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 0.01 0.00 0.00 0.00 5 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 6 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 7 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.17 8 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 9 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 10 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.19 -0.54 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4760 3165.4437 3179.5139 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4201 IR Inten -- 49.6612 10.5209 46.0391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 2 1 0.07 0.08 0.12 -0.09 -0.10 -0.14 0.31 0.35 0.51 3 6 0.01 -0.01 0.01 0.01 0.00 0.01 0.02 -0.03 0.04 4 1 -0.07 0.08 -0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 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 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.05 -0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 21 1 -0.09 -0.66 0.07 0.10 0.68 -0.07 0.02 0.16 -0.02 22 6 -0.01 0.06 0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 23 1 0.10 -0.69 -0.07 0.09 -0.66 -0.07 -0.02 0.16 0.02 61 62 63 A A A Frequencies -- 3189.8839 3220.2146 3227.0232 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6020 6.6720 IR Inten -- 73.8611 52.8246 86.2600 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 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 15 1 0.01 -0.02 0.02 -0.27 0.41 -0.49 0.27 -0.42 0.50 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.41 0.49 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 22 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 ------------------- - 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 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 -- 1434.863512103.209162772.49182 X 0.99984 -0.00001 0.01763 Y 0.00001 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25778 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485711.9 (Joules/Mol) 116.08792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.90 160.77 163.46 239.42 270.61 (Kelvin) 319.06 347.40 489.66 564.41 643.93 708.44 790.84 839.08 864.10 975.27 1004.74 1053.66 1112.65 1151.46 1153.61 1265.63 1288.84 1401.35 1411.05 1414.16 1431.77 1523.23 1525.67 1541.44 1574.08 1581.97 1582.23 1676.82 1684.42 1700.64 1728.72 1732.42 1739.33 1784.67 1879.80 1921.74 2001.96 2002.01 2019.82 2026.07 2073.87 2129.31 2222.79 2406.23 2439.26 3020.48 3130.44 4295.55 4327.95 4429.10 4430.39 4552.97 4554.36 4574.61 4589.53 4633.16 4642.96 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.559 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340120D-68 -68.468368 -157.654244 Total V=0 0.421276D+17 16.624566 38.279478 Vib (Bot) 0.351713D-82 -82.453812 -189.856918 Vib (Bot) 1 0.330378D+01 0.519011 1.195068 Vib (Bot) 2 0.183223D+01 0.262980 0.605533 Vib (Bot) 3 0.180133D+01 0.255593 0.588525 Vib (Bot) 4 0.121248D+01 0.083675 0.192669 Vib (Bot) 5 0.106485D+01 0.027290 0.062837 Vib (Bot) 6 0.891327D+00 -0.049963 -0.115044 Vib (Bot) 7 0.811528D+00 -0.090697 -0.208837 Vib (Bot) 8 0.545482D+00 -0.263220 -0.606086 Vib (Bot) 9 0.456902D+00 -0.340177 -0.783287 Vib (Bot) 10 0.383923D+00 -0.415756 -0.957313 Vib (Bot) 11 0.336034D+00 -0.473617 -1.090543 Vib (Bot) 12 0.285601D+00 -0.544241 -1.253161 Vib (Bot) 13 0.260455D+00 -0.584267 -1.345325 Vib (Bot) 14 0.248479D+00 -0.604710 -1.392397 Vib (V=0) 0.435635D+03 2.639122 6.076804 Vib (V=0) 1 0.384140D+01 0.584490 1.345837 Vib (V=0) 2 0.239923D+01 0.380071 0.875147 Vib (V=0) 3 0.236944D+01 0.374645 0.862652 Vib (V=0) 4 0.181153D+01 0.258046 0.594172 Vib (V=0) 5 0.167640D+01 0.224377 0.516647 Vib (V=0) 6 0.152199D+01 0.182412 0.420019 Vib (V=0) 7 0.145319D+01 0.162323 0.373763 Vib (V=0) 8 0.123997D+01 0.093410 0.215084 Vib (V=0) 9 0.117732D+01 0.070894 0.163239 Vib (V=0) 10 0.113039D+01 0.053230 0.122566 Vib (V=0) 11 0.110243D+01 0.042350 0.097515 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 Vib (V=0) 13 0.106377D+01 0.026848 0.061819 Vib (V=0) 14 0.105834D+01 0.024625 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015128 13.850344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011076 -0.000013064 0.000021912 2 1 0.000001544 -0.000001140 0.000002786 3 6 0.000021687 0.000009392 -0.000039100 4 1 0.000000835 -0.000005076 -0.000005631 5 6 0.000007107 0.000017680 -0.000007660 6 1 -0.000000295 -0.000000583 0.000001241 7 1 -0.000000692 0.000004807 -0.000001378 8 6 0.000001412 -0.000027190 -0.000001277 9 1 -0.000000954 0.000000216 0.000001433 10 1 -0.000000747 -0.000004504 -0.000000975 11 8 -0.000007011 -0.000017795 -0.000012956 12 6 -0.000009197 0.000005618 -0.000006667 13 6 0.000022942 0.000011973 -0.000006462 14 6 -0.000006194 -0.000051719 0.000007646 15 1 -0.000002289 0.000002603 -0.000003644 16 6 0.000011722 0.000049201 0.000022268 17 1 -0.000004751 0.000005811 -0.000004401 18 8 -0.000000900 -0.000008779 -0.000001518 19 8 -0.000007531 -0.000001412 0.000008458 20 6 0.000005653 -0.000003743 -0.000012545 21 1 -0.000003517 0.000003274 0.000003469 22 6 -0.000022675 0.000022982 0.000033930 23 1 0.000004927 0.000001447 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051719 RMS 0.000014320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044905 RMS 0.000006792 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 --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05169 Eigenvalues --- 0.05804 0.07198 0.07236 0.07873 0.07963 Eigenvalues --- 0.08726 0.10411 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14511 0.16723 0.17270 0.25169 Eigenvalues --- 0.30782 0.31501 0.31748 0.32144 0.33623 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37824 0.38935 0.39520 0.40343 Eigenvalues --- 0.40586 0.44242 0.49741 0.53869 0.60797 Eigenvalues --- 0.67281 1.17461 1.18355 Eigenvectors required to have negative eigenvalues: R23 R21 R20 D61 D63 1 0.57051 0.57031 -0.14525 -0.13517 0.13511 R2 R5 R3 D11 D8 1 0.12684 -0.12597 -0.12592 0.11275 -0.11273 Angle between quadratic step and forces= 78.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016889 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64045 -0.00002 0.00000 -0.00005 -0.00005 2.64040 R3 2.63243 0.00001 0.00000 0.00005 0.00005 2.63249 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63255 -0.00004 0.00000 -0.00006 -0.00006 2.63249 R6 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R7 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R8 2.87805 -0.00003 0.00000 -0.00006 -0.00006 2.87799 R9 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R10 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R11 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R12 2.81667 0.00000 0.00000 0.00002 0.00002 2.81670 R13 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R14 2.66259 -0.00003 0.00000 -0.00004 -0.00004 2.66255 R15 2.81423 -0.00001 0.00000 0.00000 0.00000 2.81424 R16 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R17 2.81427 0.00000 0.00000 -0.00003 -0.00003 2.81424 R18 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R19 2.06531 0.00000 0.00000 0.00002 0.00002 2.06534 R20 2.66172 -0.00004 0.00000 -0.00006 -0.00006 2.66166 R21 4.08661 0.00000 0.00000 -0.00029 -0.00029 4.08632 R22 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R23 4.08624 0.00000 0.00000 0.00008 0.00008 4.08632 R24 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R25 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 A1 2.10009 0.00001 0.00000 0.00003 0.00003 2.10013 A2 2.10713 0.00001 0.00000 0.00003 0.00003 2.10716 A3 2.06334 -0.00002 0.00000 -0.00007 -0.00007 2.06326 A4 2.10008 0.00000 0.00000 0.00004 0.00004 2.10013 A5 2.06321 0.00001 0.00000 0.00005 0.00005 2.06326 A6 2.10725 -0.00001 0.00000 -0.00009 -0.00009 2.10716 A7 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A8 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A9 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A10 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A11 1.87544 0.00000 0.00000 0.00002 0.00002 1.87546 A12 1.98203 0.00000 0.00000 -0.00004 -0.00004 1.98199 A13 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A14 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A15 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A16 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A17 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A18 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A19 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A20 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90272 A21 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A22 2.35200 0.00000 0.00000 0.00003 0.00003 2.35203 A23 1.90275 0.00000 0.00000 -0.00003 -0.00003 1.90272 A24 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A25 2.35199 0.00001 0.00000 0.00004 0.00004 2.35203 A26 2.10331 0.00000 0.00000 -0.00003 -0.00003 2.10329 A27 1.86750 0.00000 0.00000 -0.00002 -0.00002 1.86748 A28 1.74561 0.00000 0.00000 0.00011 0.00011 1.74572 A29 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A30 1.54675 0.00000 0.00000 -0.00004 -0.00004 1.54671 A31 1.87752 0.00000 0.00000 0.00005 0.00005 1.87757 A32 1.86743 0.00001 0.00000 0.00005 0.00005 1.86748 A33 2.10322 0.00000 0.00000 0.00007 0.00007 2.10329 A34 1.74574 0.00000 0.00000 -0.00002 -0.00002 1.74572 A35 2.20178 0.00000 0.00000 -0.00007 -0.00007 2.20170 A36 1.87762 0.00000 0.00000 -0.00004 -0.00004 1.87757 A37 1.54674 0.00000 0.00000 -0.00003 -0.00003 1.54671 A38 2.09300 0.00000 0.00000 0.00002 0.00002 2.09302 A39 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A40 2.09399 0.00000 0.00000 -0.00007 -0.00007 2.09392 A41 1.65518 0.00000 0.00000 0.00002 0.00002 1.65520 A42 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A43 1.71099 0.00000 0.00000 0.00011 0.00011 1.71110 A44 2.09302 0.00001 0.00000 0.00001 0.00001 2.09302 A45 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A46 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A47 1.65523 0.00000 0.00000 -0.00002 -0.00002 1.65520 A48 2.02905 0.00000 0.00000 0.00002 0.00002 2.02907 A49 1.71118 0.00000 0.00000 -0.00008 -0.00008 1.71110 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97270 0.00000 0.00000 -0.00004 -0.00004 -2.97273 D3 2.97279 0.00000 0.00000 -0.00006 -0.00006 2.97273 D4 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D5 -2.72334 0.00000 0.00000 -0.00004 -0.00004 -2.72339 D6 1.82223 0.00000 0.00000 -0.00007 -0.00007 1.82216 D7 0.01862 0.00000 0.00000 -0.00017 -0.00017 0.01845 D8 0.58776 0.00000 0.00000 0.00001 0.00001 0.58778 D9 -1.14985 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D10 -2.95346 0.00000 0.00000 -0.00012 -0.00012 -2.95357 D11 -0.58779 0.00000 0.00000 0.00001 0.00001 -0.58778 D12 1.14988 0.00000 0.00000 -0.00002 -0.00002 1.14986 D13 2.95368 0.00000 0.00000 -0.00011 -0.00011 2.95357 D14 2.72342 0.00000 0.00000 -0.00004 -0.00004 2.72339 D15 -1.82210 0.00000 0.00000 -0.00006 -0.00006 -1.82216 D16 -0.01829 0.00000 0.00000 -0.00016 -0.00016 -0.01845 D17 2.03108 0.00000 0.00000 -0.00018 -0.00018 2.03091 D18 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D19 -2.16106 0.00000 0.00000 -0.00019 -0.00019 -2.16125 D20 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D21 -2.03072 0.00000 0.00000 -0.00019 -0.00019 -2.03091 D22 2.09123 0.00000 0.00000 -0.00020 -0.00020 2.09103 D23 -2.09086 0.00000 0.00000 -0.00017 -0.00017 -2.09103 D24 2.16142 0.00000 0.00000 -0.00017 -0.00017 2.16125 D25 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D26 2.72199 0.00000 0.00000 0.00015 0.00015 2.72214 D27 0.96532 0.00000 0.00000 0.00016 0.00016 0.96548 D28 -0.80512 0.00000 0.00000 0.00027 0.00027 -0.80486 D29 -1.54501 0.00000 0.00000 0.00017 0.00017 -1.54484 D30 2.98150 0.00000 0.00000 0.00018 0.00018 2.98168 D31 1.21106 0.00000 0.00000 0.00028 0.00028 1.21134 D32 0.56208 0.00000 0.00000 0.00013 0.00013 0.56220 D33 -1.19460 0.00000 0.00000 0.00014 0.00014 -1.19446 D34 -2.96504 0.00000 0.00000 0.00024 0.00024 -2.96480 D35 -0.56233 0.00000 0.00000 0.00012 0.00012 -0.56220 D36 1.19432 0.00000 0.00000 0.00014 0.00014 1.19446 D37 2.96453 0.00000 0.00000 0.00027 0.00027 2.96480 D38 1.54472 0.00000 0.00000 0.00013 0.00013 1.54484 D39 -2.98182 0.00000 0.00000 0.00014 0.00014 -2.98168 D40 -1.21161 0.00000 0.00000 0.00027 0.00027 -1.21134 D41 -2.72227 0.00000 0.00000 0.00012 0.00012 -2.72214 D42 -0.96562 0.00000 0.00000 0.00014 0.00014 -0.96548 D43 0.80459 0.00000 0.00000 0.00027 0.00027 0.80486 D44 0.00927 0.00000 0.00000 -0.00007 -0.00007 0.00921 D45 -3.12430 0.00000 0.00000 -0.00005 -0.00005 -3.12435 D46 -0.00922 0.00000 0.00000 0.00001 0.00001 -0.00921 D47 3.12414 0.00000 0.00000 0.00020 0.00020 3.12435 D48 -2.68756 0.00000 0.00000 0.00021 0.00021 -2.68735 D49 -0.00576 0.00000 0.00000 0.00010 0.00010 -0.00566 D50 1.94902 0.00000 0.00000 0.00019 0.00019 1.94921 D51 0.44391 0.00000 0.00000 0.00018 0.00018 0.44409 D52 3.12570 0.00000 0.00000 0.00007 0.00007 3.12578 D53 -1.20270 0.00000 0.00000 0.00016 0.00016 -1.20254 D54 0.00561 0.00000 0.00000 0.00005 0.00005 0.00566 D55 2.68723 0.00000 0.00000 0.00012 0.00012 2.68735 D56 -1.94930 0.00000 0.00000 0.00009 0.00009 -1.94921 D57 -3.12558 0.00000 0.00000 -0.00019 -0.00019 -3.12578 D58 -0.44397 0.00000 0.00000 -0.00012 -0.00012 -0.44409 D59 1.20269 0.00000 0.00000 -0.00015 -0.00015 1.20254 D60 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D61 -2.64804 0.00000 0.00000 -0.00021 -0.00021 -2.64825 D62 1.86276 0.00000 0.00000 -0.00010 -0.00010 1.86265 D63 2.64846 0.00000 0.00000 -0.00021 -0.00021 2.64825 D64 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D65 -1.77206 0.00000 0.00000 -0.00023 -0.00023 -1.77228 D66 -1.86244 0.00000 0.00000 -0.00022 -0.00022 -1.86265 D67 1.77263 0.00000 0.00000 -0.00035 -0.00035 1.77228 D68 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D69 -0.94318 0.00000 0.00000 0.00019 0.00019 -0.94299 D70 -3.05391 0.00000 0.00000 0.00016 0.00016 -3.05374 D71 1.18013 0.00000 0.00000 0.00014 0.00014 1.18027 D72 -3.05086 0.00000 0.00000 0.00021 0.00021 -3.05064 D73 1.12160 0.00000 0.00000 0.00019 0.00019 1.12178 D74 -0.92755 0.00000 0.00000 0.00016 0.00016 -0.92739 D75 1.00380 0.00000 0.00000 0.00023 0.00023 1.00402 D76 -1.10694 0.00000 0.00000 0.00020 0.00020 -1.10674 D77 3.12710 0.00000 0.00000 0.00018 0.00018 3.12728 D78 0.94274 0.00000 0.00000 0.00024 0.00024 0.94299 D79 3.05350 0.00001 0.00000 0.00025 0.00025 3.05374 D80 -1.18052 0.00000 0.00000 0.00025 0.00025 -1.18027 D81 -1.00423 0.00000 0.00000 0.00021 0.00021 -1.00402 D82 1.10652 0.00000 0.00000 0.00021 0.00021 1.10674 D83 -3.12749 0.00000 0.00000 0.00021 0.00021 -3.12728 D84 3.05034 0.00000 0.00000 0.00031 0.00031 3.05064 D85 -1.12210 0.00001 0.00000 0.00031 0.00031 -1.12178 D86 0.92708 0.00000 0.00000 0.00031 0.00031 0.92739 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.488829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,20) 1.393 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,22) 1.3931 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1224 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1261 -DE/DX = 0.0 ! ! R8 R(5,8) 1.523 -DE/DX = 0.0 ! ! R9 R(5,22) 1.4905 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1261 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1224 -DE/DX = 0.0 ! ! R12 R(8,20) 1.4905 -DE/DX = 0.0 ! ! R13 R(11,12) 1.409 -DE/DX = 0.0 ! ! R14 R(11,13) 1.409 -DE/DX = 0.0 ! ! R15 R(12,14) 1.4892 -DE/DX = 0.0 ! ! R16 R(12,18) 1.2206 -DE/DX = 0.0 ! ! R17 R(13,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(13,19) 1.2206 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0929 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4085 -DE/DX = 0.0 ! ! R21 R(14,20) 2.1625 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0929 -DE/DX = 0.0 ! ! R23 R(16,22) 2.1623 -DE/DX = 0.0 ! ! R24 R(20,21) 1.1024 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1024 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3263 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.7299 -DE/DX = 0.0 ! ! A3 A(3,1,20) 118.2204 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.326 -DE/DX = 0.0 ! ! A5 A(1,3,22) 118.2132 -DE/DX = 0.0 ! ! A6 A(4,3,22) 120.7366 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.4385 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9425 -DE/DX = 0.0 ! ! A9 A(6,5,22) 110.0825 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0797 -DE/DX = 0.0 ! ! A11 A(7,5,22) 107.4548 -DE/DX = 0.0 ! ! A12 A(8,5,22) 113.562 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.0779 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.946 -DE/DX = 0.0 ! ! A15 A(5,8,20) 113.5585 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.4384 -DE/DX = 0.0 ! ! A17 A(9,8,20) 107.4576 -DE/DX = 0.0 ! ! A18 A(10,8,20) 110.0818 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.9635 -DE/DX = 0.0 ! ! A20 A(11,12,14) 109.0187 -DE/DX = 0.0 ! ! A21 A(11,12,18) 116.2193 -DE/DX = 0.0 ! ! A22 A(14,12,18) 134.7598 -DE/DX = 0.0 ! ! A23 A(11,13,16) 109.0194 -DE/DX = 0.0 ! ! A24 A(11,13,19) 116.2189 -DE/DX = 0.0 ! ! A25 A(16,13,19) 134.7593 -DE/DX = 0.0 ! ! A26 A(12,14,15) 120.511 -DE/DX = 0.0 ! ! A27 A(12,14,16) 106.9998 -DE/DX = 0.0 ! ! A28 A(12,14,20) 100.0161 -DE/DX = 0.0 ! ! A29 A(15,14,16) 126.1489 -DE/DX = 0.0 ! ! A30 A(15,14,20) 88.6222 -DE/DX = 0.0 ! ! A31 A(16,14,20) 107.5741 -DE/DX = 0.0 ! ! A32 A(13,16,14) 106.9957 -DE/DX = 0.0 ! ! A33 A(13,16,17) 120.5055 -DE/DX = 0.0 ! ! A34 A(13,16,22) 100.0233 -DE/DX = 0.0 ! ! A35 A(14,16,17) 126.1525 -DE/DX = 0.0 ! ! A36 A(14,16,22) 107.5794 -DE/DX = 0.0 ! ! A37 A(17,16,22) 88.6218 -DE/DX = 0.0 ! ! A38 A(1,20,8) 119.9201 -DE/DX = 0.0 ! ! A39 A(1,20,14) 96.7503 -DE/DX = 0.0 ! ! A40 A(1,20,21) 119.9768 -DE/DX = 0.0 ! ! A41 A(8,20,14) 94.8351 -DE/DX = 0.0 ! ! A42 A(8,20,21) 116.2572 -DE/DX = 0.0 ! ! A43 A(14,20,21) 98.0324 -DE/DX = 0.0 ! ! A44 A(3,22,5) 119.921 -DE/DX = 0.0 ! ! A45 A(3,22,16) 96.7502 -DE/DX = 0.0 ! ! A46 A(3,22,23) 119.9719 -DE/DX = 0.0 ! ! A47 A(5,22,16) 94.8374 -DE/DX = 0.0 ! ! A48 A(5,22,23) 116.2562 -DE/DX = 0.0 ! ! A49 A(16,22,23) 98.0432 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,22) -170.323 -DE/DX = 0.0 ! ! D3 D(20,1,3,4) 170.3283 -DE/DX = 0.0 ! ! D4 D(20,1,3,22) 0.0052 -DE/DX = 0.0 ! ! D5 D(2,1,20,8) -156.0361 -DE/DX = 0.0 ! ! D6 D(2,1,20,14) 104.406 -DE/DX = 0.0 ! ! D7 D(2,1,20,21) 1.067 -DE/DX = 0.0 ! ! D8 D(3,1,20,8) 33.6763 -DE/DX = 0.0 ! ! D9 D(3,1,20,14) -65.8816 -DE/DX = 0.0 ! ! D10 D(3,1,20,21) -169.2205 -DE/DX = 0.0 ! ! D11 D(1,3,22,5) -33.6777 -DE/DX = 0.0 ! ! D12 D(1,3,22,16) 65.8831 -DE/DX = 0.0 ! ! D13 D(1,3,22,23) 169.2336 -DE/DX = 0.0 ! ! D14 D(4,3,22,5) 156.0406 -DE/DX = 0.0 ! ! D15 D(4,3,22,16) -104.3985 -DE/DX = 0.0 ! ! D16 D(4,3,22,23) -1.0481 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 116.3724 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 0.0099 -DE/DX = 0.0 ! ! D19 D(6,5,8,20) -123.8194 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) 0.0108 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -116.3517 -DE/DX = 0.0 ! ! D22 D(7,5,8,20) 119.8189 -DE/DX = 0.0 ! ! D23 D(22,5,8,9) -119.7975 -DE/DX = 0.0 ! ! D24 D(22,5,8,10) 123.8401 -DE/DX = 0.0 ! ! D25 D(22,5,8,20) 0.0107 -DE/DX = 0.0 ! ! D26 D(6,5,22,3) 155.9586 -DE/DX = 0.0 ! ! D27 D(6,5,22,16) 55.3087 -DE/DX = 0.0 ! ! D28 D(6,5,22,23) -46.1301 -DE/DX = 0.0 ! ! D29 D(7,5,22,3) -88.5227 -DE/DX = 0.0 ! ! D30 D(7,5,22,16) 170.8274 -DE/DX = 0.0 ! ! D31 D(7,5,22,23) 69.3886 -DE/DX = 0.0 ! ! D32 D(8,5,22,3) 32.2046 -DE/DX = 0.0 ! ! D33 D(8,5,22,16) -68.4453 -DE/DX = 0.0 ! ! D34 D(8,5,22,23) -169.8841 -DE/DX = 0.0 ! ! D35 D(5,8,20,1) -32.2189 -DE/DX = 0.0 ! ! D36 D(5,8,20,14) 68.4294 -DE/DX = 0.0 ! ! D37 D(5,8,20,21) 169.8549 -DE/DX = 0.0 ! ! D38 D(9,8,20,1) 88.5058 -DE/DX = 0.0 ! ! D39 D(9,8,20,14) -170.8459 -DE/DX = 0.0 ! ! D40 D(9,8,20,21) -69.4204 -DE/DX = 0.0 ! ! D41 D(10,8,20,1) -155.9744 -DE/DX = 0.0 ! ! D42 D(10,8,20,14) -55.326 -DE/DX = 0.0 ! ! D43 D(10,8,20,21) 46.0995 -DE/DX = 0.0 ! ! D44 D(13,11,12,14) 0.5313 -DE/DX = 0.0 ! ! D45 D(13,11,12,18) -179.0092 -DE/DX = 0.0 ! ! D46 D(12,11,13,16) -0.5283 -DE/DX = 0.0 ! ! D47 D(12,11,13,19) 179.0003 -DE/DX = 0.0 ! ! D48 D(11,12,14,15) -153.9856 -DE/DX = 0.0 ! ! D49 D(11,12,14,16) -0.3299 -DE/DX = 0.0 ! ! D50 D(11,12,14,20) 111.6708 -DE/DX = 0.0 ! ! D51 D(18,12,14,15) 25.434 -DE/DX = 0.0 ! ! D52 D(18,12,14,16) 179.0896 -DE/DX = 0.0 ! ! D53 D(18,12,14,20) -68.9097 -DE/DX = 0.0 ! ! D54 D(11,13,16,14) 0.3216 -DE/DX = 0.0 ! ! D55 D(11,13,16,17) 153.9671 -DE/DX = 0.0 ! ! D56 D(11,13,16,22) -111.6865 -DE/DX = 0.0 ! ! D57 D(19,13,16,14) -179.0828 -DE/DX = 0.0 ! ! D58 D(19,13,16,17) -25.4373 -DE/DX = 0.0 ! ! D59 D(19,13,16,22) 68.9091 -DE/DX = 0.0 ! ! D60 D(12,14,16,13) 0.0049 -DE/DX = 0.0 ! ! D61 D(12,14,16,17) -151.7213 -DE/DX = 0.0 ! ! D62 D(12,14,16,22) 106.7282 -DE/DX = 0.0 ! ! D63 D(15,14,16,13) 151.7454 -DE/DX = 0.0 ! ! D64 D(15,14,16,17) 0.0192 -DE/DX = 0.0 ! ! D65 D(15,14,16,22) -101.5313 -DE/DX = 0.0 ! ! D66 D(20,14,16,13) -106.7098 -DE/DX = 0.0 ! ! D67 D(20,14,16,17) 101.564 -DE/DX = 0.0 ! ! D68 D(20,14,16,22) 0.0135 -DE/DX = 0.0 ! ! D69 D(12,14,20,1) -54.04 -DE/DX = 0.0 ! ! D70 D(12,14,20,8) -174.976 -DE/DX = 0.0 ! ! D71 D(12,14,20,21) 67.6165 -DE/DX = 0.0 ! ! D72 D(15,14,20,1) -174.8013 -DE/DX = 0.0 ! ! D73 D(15,14,20,8) 64.2627 -DE/DX = 0.0 ! ! D74 D(15,14,20,21) -53.1448 -DE/DX = 0.0 ! ! D75 D(16,14,20,1) 57.5132 -DE/DX = 0.0 ! ! D76 D(16,14,20,8) -63.4227 -DE/DX = 0.0 ! ! D77 D(16,14,20,21) 179.1697 -DE/DX = 0.0 ! ! D78 D(13,16,22,3) 54.0152 -DE/DX = 0.0 ! ! D79 D(13,16,22,5) 174.9525 -DE/DX = 0.0 ! ! D80 D(13,16,22,23) -67.6386 -DE/DX = 0.0 ! ! D81 D(14,16,22,3) -57.5383 -DE/DX = 0.0 ! ! D82 D(14,16,22,5) 63.399 -DE/DX = 0.0 ! ! D83 D(14,16,22,23) -179.1921 -DE/DX = 0.0 ! ! D84 D(17,16,22,3) 174.7714 -DE/DX = 0.0 ! ! D85 D(17,16,22,5) -64.2913 -DE/DX = 0.0 ! ! D86 D(17,16,22,23) 53.1176 -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,-2.3478362547,0.2018377283,1.0814375658|H,-2 .4864527582,0.8339803313,1.9717036605|C,-2.5212495995,-1.1821125089,1. 1648994948|H,-2.7978101144,-1.6508421488,2.1215561109|C,-2.2822145649, -1.4245784794,-1.3085389398|H,-1.5645827431,-1.9425103577,-1.998903968 6|H,-3.3164433635,-1.688426391,-1.6675512357|C,-2.0934255942,0.0839376 071,-1.3994588794|H,-3.0364783931,0.5492911548,-1.8022374324|H,-1.2810 16283,0.3244695284,-2.1356545136|O,0.5409954375,-0.7875768409,2.366461 5167|C,0.5136649182,0.3132803679,1.4875316231|C,0.2305740481,-1.944176 8347,1.6240690022|C,0.156645575,-0.1640616675,0.1228043822|H,0.4762954 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NY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 13:59:03 2016.