Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3812. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO .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 2.06229 -0.52436 2.15003 C 3.36963 -0.80669 0.01803 C 2.31561 1.3405 0.45211 C 2.04149 -1.23298 0.78212 C 0.36403 0.88746 -0.45679 C 0.19633 -0.60564 -0.23857 C 3.46635 0.46865 -0.21468 C 2.32943 0.99997 1.95362 C -0.63953 1.60094 0.49139 O -1.25948 0.46012 0.85665 C -0.74366 -0.7822 0.95565 O -1.23812 -1.78855 1.35216 O -1.02354 2.72657 0.51566 H 2.83927 -0.96687 2.7609 H 1.12471 -0.68454 2.67018 H 3.40533 -1.36442 -0.91069 H 4.19822 -1.14285 0.62986 H 2.40263 2.40936 0.30893 H 1.90475 -2.29867 0.91234 H 0.38956 1.03455 -1.52953 H 0.31544 -1.25986 -1.09168 H 4.40715 0.85046 0.16248 H 3.44296 0.66197 -1.28149 H 1.58951 1.59186 2.47783 H 3.29713 1.26871 2.3598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5407 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.56 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0829 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0841 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5904 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0839 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.0835 calculate D2E/DX2 analytically ! ! R9 R(3,5) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.5903 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.5397 calculate D2E/DX2 analytically ! ! R12 R(3,18) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(4,6) 2.2 calculate D2E/DX2 analytically ! ! R14 R(4,19) 1.0823 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.5182 calculate D2E/DX2 analytically ! ! R16 R(5,9) 1.5541 calculate D2E/DX2 analytically ! ! R17 R(5,20) 1.0831 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.53 calculate D2E/DX2 analytically ! ! R19 R(6,21) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(7,22) 1.0831 calculate D2E/DX2 analytically ! ! R21 R(7,23) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(8,24) 1.0829 calculate D2E/DX2 analytically ! ! R23 R(8,25) 1.0834 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.3488 calculate D2E/DX2 analytically ! ! R25 R(9,13) 1.1896 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3488 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.1893 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 109.874 calculate D2E/DX2 analytically ! ! A2 A(4,1,14) 108.8191 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 110.2649 calculate D2E/DX2 analytically ! ! A4 A(8,1,14) 110.3315 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 110.6641 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.8274 calculate D2E/DX2 analytically ! ! A7 A(4,2,7) 114.2721 calculate D2E/DX2 analytically ! ! A8 A(4,2,16) 107.5311 calculate D2E/DX2 analytically ! ! A9 A(4,2,17) 106.51 calculate D2E/DX2 analytically ! ! A10 A(7,2,16) 110.4237 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 110.3998 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 107.3985 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 110.8416 calculate D2E/DX2 analytically ! ! A14 A(5,3,8) 111.4266 calculate D2E/DX2 analytically ! ! A15 A(5,3,18) 102.716 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 106.3284 calculate D2E/DX2 analytically ! ! A17 A(7,3,18) 115.3369 calculate D2E/DX2 analytically ! ! A18 A(8,3,18) 110.2935 calculate D2E/DX2 analytically ! ! A19 A(1,4,2) 106.9773 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 106.9829 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 110.3503 calculate D2E/DX2 analytically ! ! A22 A(2,4,6) 113.6449 calculate D2E/DX2 analytically ! ! A23 A(2,4,19) 115.2923 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 103.3345 calculate D2E/DX2 analytically ! ! A25 A(3,5,6) 103.9527 calculate D2E/DX2 analytically ! ! A26 A(3,5,9) 103.0753 calculate D2E/DX2 analytically ! ! A27 A(3,5,20) 111.1194 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.006 calculate D2E/DX2 analytically ! ! A29 A(6,5,20) 106.1723 calculate D2E/DX2 analytically ! ! A30 A(9,5,20) 123.8596 calculate D2E/DX2 analytically ! ! A31 A(4,6,5) 104.7424 calculate D2E/DX2 analytically ! ! A32 A(4,6,11) 96.9062 calculate D2E/DX2 analytically ! ! A33 A(4,6,21) 95.8019 calculate D2E/DX2 analytically ! ! A34 A(5,6,11) 107.0699 calculate D2E/DX2 analytically ! ! A35 A(5,6,21) 117.9877 calculate D2E/DX2 analytically ! ! A36 A(11,6,21) 127.8407 calculate D2E/DX2 analytically ! ! A37 A(2,7,3) 114.1393 calculate D2E/DX2 analytically ! ! A38 A(2,7,22) 110.3717 calculate D2E/DX2 analytically ! ! A39 A(2,7,23) 110.4493 calculate D2E/DX2 analytically ! ! A40 A(3,7,22) 106.8145 calculate D2E/DX2 analytically ! ! A41 A(3,7,23) 107.4059 calculate D2E/DX2 analytically ! ! A42 A(22,7,23) 107.3644 calculate D2E/DX2 analytically ! ! A43 A(1,8,3) 109.7158 calculate D2E/DX2 analytically ! ! A44 A(1,8,24) 110.8628 calculate D2E/DX2 analytically ! ! A45 A(1,8,25) 110.3744 calculate D2E/DX2 analytically ! ! A46 A(3,8,24) 110.1857 calculate D2E/DX2 analytically ! ! A47 A(3,8,25) 108.59 calculate D2E/DX2 analytically ! ! A48 A(24,8,25) 107.0535 calculate D2E/DX2 analytically ! ! A49 A(5,9,10) 94.2275 calculate D2E/DX2 analytically ! ! A50 A(5,9,13) 130.9438 calculate D2E/DX2 analytically ! ! A51 A(10,9,13) 130.2742 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 128.5461 calculate D2E/DX2 analytically ! ! A53 A(6,11,10) 94.093 calculate D2E/DX2 analytically ! ! A54 A(6,11,12) 127.8288 calculate D2E/DX2 analytically ! ! A55 A(10,11,12) 130.1538 calculate D2E/DX2 analytically ! ! D1 D(8,1,4,2) 51.1134 calculate D2E/DX2 analytically ! ! D2 D(8,1,4,6) -71.007 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) 177.2476 calculate D2E/DX2 analytically ! ! D4 D(14,1,4,2) -69.7847 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,6) 168.0948 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,19) 56.3494 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,2) 173.353 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 51.2325 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,19) -60.5129 calculate D2E/DX2 analytically ! ! D10 D(4,1,8,3) 6.8934 calculate D2E/DX2 analytically ! ! D11 D(4,1,8,24) 128.8213 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,25) -112.7327 calculate D2E/DX2 analytically ! ! D13 D(14,1,8,3) 126.8763 calculate D2E/DX2 analytically ! ! D14 D(14,1,8,24) -111.1958 calculate D2E/DX2 analytically ! ! D15 D(14,1,8,25) 7.2502 calculate D2E/DX2 analytically ! ! D16 D(15,1,8,3) -115.1088 calculate D2E/DX2 analytically ! ! D17 D(15,1,8,24) 6.819 calculate D2E/DX2 analytically ! ! D18 D(15,1,8,25) 125.265 calculate D2E/DX2 analytically ! ! D19 D(7,2,4,1) -61.7025 calculate D2E/DX2 analytically ! ! D20 D(7,2,4,6) 56.1405 calculate D2E/DX2 analytically ! ! D21 D(7,2,4,19) 175.1759 calculate D2E/DX2 analytically ! ! D22 D(16,2,4,1) 175.3486 calculate D2E/DX2 analytically ! ! D23 D(16,2,4,6) -66.8085 calculate D2E/DX2 analytically ! ! D24 D(16,2,4,19) 52.227 calculate D2E/DX2 analytically ! ! D25 D(17,2,4,1) 60.47 calculate D2E/DX2 analytically ! ! D26 D(17,2,4,6) 178.3129 calculate D2E/DX2 analytically ! ! D27 D(17,2,4,19) -62.6517 calculate D2E/DX2 analytically ! ! D28 D(4,2,7,3) 6.2919 calculate D2E/DX2 analytically ! ! D29 D(4,2,7,22) 126.5936 calculate D2E/DX2 analytically ! ! D30 D(4,2,7,23) -114.8362 calculate D2E/DX2 analytically ! ! D31 D(16,2,7,3) 127.6584 calculate D2E/DX2 analytically ! ! D32 D(16,2,7,22) -112.0398 calculate D2E/DX2 analytically ! ! D33 D(16,2,7,23) 6.5303 calculate D2E/DX2 analytically ! ! D34 D(17,2,7,3) -113.7278 calculate D2E/DX2 analytically ! ! D35 D(17,2,7,22) 6.574 calculate D2E/DX2 analytically ! ! D36 D(17,2,7,23) 125.1441 calculate D2E/DX2 analytically ! ! D37 D(7,3,5,6) 57.6925 calculate D2E/DX2 analytically ! ! D38 D(7,3,5,9) 169.2286 calculate D2E/DX2 analytically ! ! D39 D(7,3,5,20) -56.1125 calculate D2E/DX2 analytically ! ! D40 D(8,3,5,6) -60.508 calculate D2E/DX2 analytically ! ! D41 D(8,3,5,9) 51.0281 calculate D2E/DX2 analytically ! ! D42 D(8,3,5,20) -174.313 calculate D2E/DX2 analytically ! ! D43 D(18,3,5,6) -178.5748 calculate D2E/DX2 analytically ! ! D44 D(18,3,5,9) -67.0387 calculate D2E/DX2 analytically ! ! D45 D(18,3,5,20) 67.6202 calculate D2E/DX2 analytically ! ! D46 D(5,3,7,2) -66.5373 calculate D2E/DX2 analytically ! ! D47 D(5,3,7,22) 171.1913 calculate D2E/DX2 analytically ! ! D48 D(5,3,7,23) 56.2636 calculate D2E/DX2 analytically ! ! D49 D(8,3,7,2) 54.7173 calculate D2E/DX2 analytically ! ! D50 D(8,3,7,22) -67.5541 calculate D2E/DX2 analytically ! ! D51 D(8,3,7,23) 177.5182 calculate D2E/DX2 analytically ! ! D52 D(18,3,7,2) 177.3045 calculate D2E/DX2 analytically ! ! D53 D(18,3,7,22) 55.0331 calculate D2E/DX2 analytically ! ! D54 D(18,3,7,23) -59.8946 calculate D2E/DX2 analytically ! ! D55 D(5,3,8,1) 61.0367 calculate D2E/DX2 analytically ! ! D56 D(5,3,8,24) -61.2948 calculate D2E/DX2 analytically ! ! D57 D(5,3,8,25) -178.2512 calculate D2E/DX2 analytically ! ! D58 D(7,3,8,1) -59.8425 calculate D2E/DX2 analytically ! ! D59 D(7,3,8,24) 177.826 calculate D2E/DX2 analytically ! ! D60 D(7,3,8,25) 60.8696 calculate D2E/DX2 analytically ! ! D61 D(18,3,8,1) 174.4415 calculate D2E/DX2 analytically ! ! D62 D(18,3,8,24) 52.11 calculate D2E/DX2 analytically ! ! D63 D(18,3,8,25) -64.8464 calculate D2E/DX2 analytically ! ! D64 D(1,4,6,5) 64.3392 calculate D2E/DX2 analytically ! ! D65 D(1,4,6,11) -45.3927 calculate D2E/DX2 analytically ! ! D66 D(1,4,6,21) -174.6972 calculate D2E/DX2 analytically ! ! D67 D(2,4,6,5) -53.5005 calculate D2E/DX2 analytically ! ! D68 D(2,4,6,11) -163.2324 calculate D2E/DX2 analytically ! ! D69 D(2,4,6,21) 67.4631 calculate D2E/DX2 analytically ! ! D70 D(19,4,6,5) -179.1684 calculate D2E/DX2 analytically ! ! D71 D(19,4,6,11) 71.0996 calculate D2E/DX2 analytically ! ! D72 D(19,4,6,21) -58.2048 calculate D2E/DX2 analytically ! ! D73 D(3,5,6,4) -1.2678 calculate D2E/DX2 analytically ! ! D74 D(3,5,6,11) 100.9054 calculate D2E/DX2 analytically ! ! D75 D(3,5,6,21) -106.2319 calculate D2E/DX2 analytically ! ! D76 D(9,5,6,4) -109.9159 calculate D2E/DX2 analytically ! ! D77 D(9,5,6,11) -7.7427 calculate D2E/DX2 analytically ! ! D78 D(9,5,6,21) 145.12 calculate D2E/DX2 analytically ! ! D79 D(20,5,6,4) 116.0301 calculate D2E/DX2 analytically ! ! D80 D(20,5,6,11) -141.7968 calculate D2E/DX2 analytically ! ! D81 D(20,5,6,21) 11.0659 calculate D2E/DX2 analytically ! ! D82 D(3,5,9,10) -117.8198 calculate D2E/DX2 analytically ! ! D83 D(3,5,9,13) 84.918 calculate D2E/DX2 analytically ! ! D84 D(6,5,9,10) -8.5577 calculate D2E/DX2 analytically ! ! D85 D(6,5,9,13) -165.8198 calculate D2E/DX2 analytically ! ! D86 D(20,5,9,10) 115.2187 calculate D2E/DX2 analytically ! ! D87 D(20,5,9,13) -42.0435 calculate D2E/DX2 analytically ! ! D88 D(4,6,11,10) 127.9437 calculate D2E/DX2 analytically ! ! D89 D(4,6,11,12) -81.1218 calculate D2E/DX2 analytically ! ! D90 D(5,6,11,10) 20.1652 calculate D2E/DX2 analytically ! ! D91 D(5,6,11,12) 171.0997 calculate D2E/DX2 analytically ! ! D92 D(21,6,11,10) -129.169 calculate D2E/DX2 analytically ! ! D93 D(21,6,11,12) 21.7655 calculate D2E/DX2 analytically ! ! D94 D(5,9,10,11) 30.6565 calculate D2E/DX2 analytically ! ! D95 D(13,9,10,11) -171.8422 calculate D2E/DX2 analytically ! ! D96 D(9,10,11,6) -35.4064 calculate D2E/DX2 analytically ! ! D97 D(9,10,11,12) 174.7284 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 150 maximum allowed number of steps= 150. 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 2.062292 -0.524358 2.150028 2 6 0 3.369634 -0.806694 0.018034 3 6 0 2.315608 1.340497 0.452105 4 6 0 2.041492 -1.232981 0.782118 5 6 0 0.364028 0.887457 -0.456790 6 6 0 0.196326 -0.605639 -0.238570 7 6 0 3.466346 0.468646 -0.214676 8 6 0 2.329435 0.999973 1.953617 9 6 0 -0.639533 1.600944 0.491394 10 8 0 -1.259484 0.460117 0.856648 11 6 0 -0.743660 -0.782203 0.955646 12 8 0 -1.238121 -1.788554 1.352161 13 8 0 -1.023545 2.726572 0.515657 14 1 0 2.839274 -0.966870 2.760899 15 1 0 1.124714 -0.684535 2.670182 16 1 0 3.405327 -1.364418 -0.910690 17 1 0 4.198222 -1.142852 0.629856 18 1 0 2.402628 2.409356 0.308926 19 1 0 1.904747 -2.298671 0.912342 20 1 0 0.389557 1.034554 -1.529535 21 1 0 0.315440 -1.259858 -1.091682 22 1 0 4.407148 0.850455 0.162483 23 1 0 3.442962 0.661966 -1.281493 24 1 0 1.589505 1.591857 2.477829 25 1 0 3.297133 1.268710 2.359803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.516795 0.000000 3 C 2.534718 2.431012 0.000000 4 C 1.540700 1.590442 2.608992 0.000000 5 C 3.416551 3.482710 2.200000 2.974060 0.000000 6 C 3.032134 3.190008 2.959026 2.200000 1.518249 7 C 2.923910 1.300000 1.590258 2.432970 3.139809 8 C 1.559976 2.844739 1.539703 2.537992 3.112161 9 C 3.816783 4.700448 2.966856 3.911975 1.554108 10 O 3.698138 4.872045 3.704053 3.710604 2.131556 11 C 3.060457 4.218874 3.757463 2.826727 2.451471 12 O 3.623191 4.896463 4.819757 3.374830 3.605582 13 O 4.770965 5.659648 3.615962 5.014331 2.500671 14 H 1.082904 2.798258 3.305858 2.150081 4.463059 15 H 1.084098 3.476848 3.230920 2.169345 3.581585 16 H 3.446366 1.083909 3.218892 2.177825 3.811360 17 H 2.693632 1.083460 3.121354 2.163975 4.472582 18 H 3.480253 3.370859 1.081911 3.690657 2.656762 19 H 2.169073 2.274132 3.691094 1.082291 3.794700 20 H 4.332139 3.829624 2.780318 3.635154 1.083084 21 H 3.755149 3.280995 3.625713 2.547765 2.239734 22 H 3.367313 1.960470 2.167616 3.212628 4.090438 23 H 3.884450 1.962424 2.176394 3.132640 3.195436 24 H 2.193022 3.869431 2.166556 3.325573 3.257294 25 H 2.187220 3.129927 2.146592 3.213127 4.084319 6 7 8 9 10 6 C 0.000000 7 C 3.442047 0.000000 8 C 3.454537 2.505269 0.000000 9 C 2.469922 4.317277 3.363634 0.000000 10 O 2.110622 4.845749 3.791454 1.348790 0.000000 11 C 1.530000 4.545154 3.689987 2.430177 1.348790 12 O 2.446907 5.448114 4.567832 3.547947 2.302719 13 O 3.627751 5.078458 4.036254 1.189577 2.304074 14 H 4.014035 3.362733 2.186346 4.883280 4.739439 15 H 3.054336 3.890434 2.191434 3.617057 3.206795 16 H 3.365290 1.961704 3.866800 5.207697 5.311580 17 H 4.130124 1.961072 3.136304 5.563403 5.692758 18 H 3.775938 2.274205 2.167193 3.153025 4.184566 19 H 2.666394 3.371470 3.485064 4.675206 4.198378 20 H 2.096226 3.393484 3.987063 2.337515 2.956887 21 H 1.081661 3.699335 4.293816 3.406213 3.038863 22 H 4.473485 1.083113 2.747255 5.112768 5.722320 23 H 3.638015 1.084443 3.438041 4.548798 5.169660 24 H 3.761484 3.468965 1.082876 2.985737 3.467824 25 H 4.458670 2.701237 1.083350 4.370203 4.865805 11 12 13 14 15 11 C 0.000000 12 O 1.189311 0.000000 13 O 3.547312 4.596971 0.000000 14 H 4.016274 4.391453 5.796895 0.000000 15 H 2.537714 2.922162 4.570847 1.740017 0.000000 16 H 4.586532 5.182857 6.195609 3.736178 4.299544 17 H 4.965722 5.522000 6.500179 2.533585 3.717449 18 H 4.528070 5.653834 3.447031 4.195442 4.096431 19 H 3.052148 3.214231 5.829693 2.462560 2.510755 20 H 3.280382 4.350109 3.007090 5.330538 4.597102 21 H 2.354017 2.943713 4.502004 4.614972 3.890700 22 H 5.461272 6.344192 5.756472 3.537324 4.406713 23 H 4.961674 5.903704 5.238513 4.399827 4.775256 24 H 3.660172 4.548602 3.459152 2.861666 2.331306 25 H 4.744040 5.561542 4.918790 2.316966 2.937841 16 17 18 19 20 16 H 0.000000 17 H 1.746727 0.000000 18 H 4.090750 3.993160 0.000000 19 H 2.539294 2.583746 4.772579 0.000000 20 H 3.902936 4.889784 3.053272 4.401017 0.000000 21 H 3.096950 4.248927 4.447604 2.760642 2.336992 22 H 2.657256 2.057999 2.543564 4.091613 4.363238 23 H 2.060375 2.735149 2.581685 3.993043 3.086037 24 H 4.849622 4.207022 2.456342 4.205513 4.220122 25 H 4.200142 3.101662 2.511436 4.093910 4.861664 21 22 23 24 25 21 H 0.000000 22 H 4.771627 0.000000 23 H 3.675708 1.746496 0.000000 24 H 4.743093 3.721507 4.293309 0.000000 25 H 5.215065 2.497055 3.694380 1.741938 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.190261 0.826246 1.371353 2 6 0 -2.578402 0.486611 -0.700354 3 6 0 -1.190902 -1.352430 0.075913 4 6 0 -1.314695 1.247304 -0.105463 5 6 0 0.642486 -0.801911 -1.008345 6 6 0 0.579885 0.712963 -1.087831 7 6 0 -2.480141 -0.809517 -0.680413 8 6 0 -1.220413 -0.729393 1.483620 9 6 0 1.768642 -1.157917 0.001746 10 8 0 2.211360 0.111656 0.108597 11 6 0 1.510134 1.258467 -0.002492 12 8 0 1.850769 2.385204 0.167484 13 8 0 2.324534 -2.187002 0.218682 14 1 0 -2.011443 1.259681 1.928557 15 1 0 -0.276626 1.223050 1.799238 16 1 0 -2.724058 0.839331 -1.714864 17 1 0 -3.433873 0.809487 -0.119142 18 1 0 -1.113147 -2.429407 0.143780 19 1 0 -1.343179 2.326055 -0.188156 20 1 0 0.613560 -1.159075 -2.030435 21 1 0 0.338648 1.161662 -2.042014 22 1 0 -3.339917 -1.245265 -0.186406 23 1 0 -2.453391 -1.203044 -1.690580 24 1 0 -0.384154 -1.090043 2.069472 25 1 0 -2.123716 -1.053850 1.986035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1906126 0.7379301 0.5787261 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.0783870973 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.139145085609 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 64 NOA= 35 NOB= 35 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 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=895492. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 78. LinEq1: Iter= 0 NonCon= 75 RMS=1.33D-02 Max=1.21D-01 NDo= 75 AX will form 78 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=3.00D-03 Max=2.50D-02 NDo= 78 LinEq1: Iter= 2 NonCon= 75 RMS=8.12D-04 Max=6.68D-03 NDo= 78 LinEq1: Iter= 3 NonCon= 75 RMS=1.77D-04 Max=1.84D-03 NDo= 78 LinEq1: Iter= 4 NonCon= 75 RMS=3.85D-05 Max=3.07D-04 NDo= 78 LinEq1: Iter= 5 NonCon= 75 RMS=6.17D-06 Max=6.09D-05 NDo= 78 LinEq1: Iter= 6 NonCon= 75 RMS=9.87D-07 Max=9.22D-06 NDo= 78 LinEq1: Iter= 7 NonCon= 72 RMS=1.79D-07 Max=1.56D-06 NDo= 78 LinEq1: Iter= 8 NonCon= 27 RMS=3.16D-08 Max=3.24D-07 NDo= 78 LinEq1: Iter= 9 NonCon= 0 RMS=4.92D-09 Max=3.76D-08 NDo= 78 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55956 -1.47685 -1.46192 -1.42075 -1.22461 Alpha occ. eigenvalues -- -1.17119 -1.12630 -1.01318 -0.87376 -0.86712 Alpha occ. eigenvalues -- -0.83300 -0.79111 -0.68636 -0.67918 -0.66756 Alpha occ. eigenvalues -- -0.66353 -0.64025 -0.62415 -0.58177 -0.56747 Alpha occ. eigenvalues -- -0.56084 -0.55782 -0.51988 -0.51030 -0.50444 Alpha occ. eigenvalues -- -0.49317 -0.47167 -0.46518 -0.45667 -0.44615 Alpha occ. eigenvalues -- -0.42366 -0.41772 -0.40844 -0.38810 -0.32527 Alpha virt. eigenvalues -- -0.02344 -0.00767 0.03315 0.03661 0.06028 Alpha virt. eigenvalues -- 0.10119 0.11103 0.11801 0.11977 0.12790 Alpha virt. eigenvalues -- 0.13371 0.13803 0.13888 0.14130 0.14707 Alpha virt. eigenvalues -- 0.15684 0.15802 0.16101 0.16860 0.16966 Alpha virt. eigenvalues -- 0.17108 0.17127 0.17538 0.17790 0.17849 Alpha virt. eigenvalues -- 0.19212 0.21261 0.23532 0.24021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164702 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139700 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069469 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.107572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.216527 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.236535 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.141212 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.166197 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.578837 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.359339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.574056 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.235492 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.230999 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.908667 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.913528 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.917328 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.916303 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.889489 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854868 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.838473 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.915256 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.916511 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912191 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 O 0.000000 11 C 0.000000 12 O 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.905887 Mulliken charges: 1 1 C -0.164702 2 C -0.139700 3 C -0.069469 4 C -0.107572 5 C -0.216527 6 C -0.236535 7 C -0.141212 8 C -0.166197 9 C 0.421163 10 O -0.359339 11 C 0.425944 12 O -0.235492 13 O -0.230999 14 H 0.091333 15 H 0.086472 16 H 0.082672 17 H 0.083697 18 H 0.109137 19 H 0.110511 20 H 0.145132 21 H 0.161527 22 H 0.084744 23 H 0.083489 24 H 0.087809 25 H 0.094113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013103 2 C 0.026669 3 C 0.039668 4 C 0.002939 5 C -0.071396 6 C -0.075008 7 C 0.027021 8 C 0.015725 9 C 0.421163 10 O -0.359339 11 C 0.425944 12 O -0.235492 13 O -0.230999 APT charges: 1 1 C -0.164702 2 C -0.139700 3 C -0.069469 4 C -0.107572 5 C -0.216527 6 C -0.236535 7 C -0.141212 8 C -0.166197 9 C 0.421163 10 O -0.359339 11 C 0.425944 12 O -0.235492 13 O -0.230999 14 H 0.091333 15 H 0.086472 16 H 0.082672 17 H 0.083697 18 H 0.109137 19 H 0.110511 20 H 0.145132 21 H 0.161527 22 H 0.084744 23 H 0.083489 24 H 0.087809 25 H 0.094113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013103 2 C 0.026669 3 C 0.039668 4 C 0.002939 5 C -0.071396 6 C -0.075008 7 C 0.027021 8 C 0.015725 9 C 0.421163 10 O -0.359339 11 C 0.425944 12 O -0.235492 13 O -0.230999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7911 Y= -0.3295 Z= -0.6993 Tot= 4.8531 N-N= 4.820783870973D+02 E-N=-8.635142824869D+02 KE=-4.860637742078D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.681 -4.845 92.851 -15.185 -0.910 58.232 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 -0.003763035 0.026031702 -0.054391901 2 6 -0.089456753 -0.243198661 0.063203080 3 6 -0.007624974 -0.039169755 -0.001709778 4 6 0.000877010 0.044202997 -0.001675890 5 6 0.078962800 -0.012298619 0.043973196 6 6 0.113846928 -0.001404162 0.056232319 7 6 -0.048332734 0.261729644 -0.024289925 8 6 -0.025524625 -0.036868145 -0.046195968 9 6 0.089864082 -0.077020696 -0.097258420 10 8 -0.159773635 0.036725034 0.128996071 11 6 0.073065897 0.020982210 -0.129908524 12 8 -0.032249502 -0.030936127 0.048054321 13 8 -0.025912083 0.040061223 0.025612010 14 1 0.020585339 -0.009219729 0.012689635 15 1 -0.022567778 -0.001577441 0.009654328 16 1 -0.000543450 -0.027483511 -0.025015793 17 1 0.022068907 -0.022295626 0.022453534 18 1 -0.006125775 0.009748634 -0.012759854 19 1 -0.007815913 -0.010701516 -0.010274109 20 1 0.006362723 0.023600312 -0.004692292 21 1 -0.007393404 -0.008096209 0.000612474 22 1 0.027919477 0.024518512 0.010583436 23 1 -0.001101226 0.017223179 -0.032782434 24 1 -0.019276485 0.011134896 0.011477554 25 1 0.023908210 0.004311853 0.007412930 ------------------------------------------------------------------- Cartesian Forces: Max 0.261729644 RMS 0.061626841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.254280315 RMS 0.028282935 Search for a saddle point. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01332 -0.00232 0.00018 0.00123 0.00331 Eigenvalues --- 0.01066 0.01227 0.01417 0.01698 0.01884 Eigenvalues --- 0.02178 0.02476 0.02557 0.02763 0.02838 Eigenvalues --- 0.03175 0.03571 0.03580 0.03703 0.03802 Eigenvalues --- 0.03858 0.03881 0.03959 0.03988 0.04161 Eigenvalues --- 0.04400 0.04792 0.05192 0.05899 0.06576 Eigenvalues --- 0.06777 0.07076 0.07552 0.08242 0.08453 Eigenvalues --- 0.09398 0.09613 0.09960 0.11592 0.12369 Eigenvalues --- 0.13851 0.14245 0.16292 0.16387 0.22059 Eigenvalues --- 0.22499 0.24641 0.27549 0.28328 0.29968 Eigenvalues --- 0.34927 0.35834 0.37657 0.37784 0.38066 Eigenvalues --- 0.38088 0.38340 0.38542 0.38866 0.39231 Eigenvalues --- 0.41598 0.41928 0.42172 0.44165 0.51058 Eigenvalues --- 0.64414 0.95802 1.28921 1.30475 Eigenvectors required to have negative eigenvalues: R9 R13 D92 D78 D93 1 0.66176 0.52908 -0.17886 0.16244 -0.15800 D86 D80 D74 D87 R15 1 0.13433 -0.12653 -0.10620 0.10578 -0.09047 RFO step: Lambda0=6.991849366D-02 Lambda=-2.14290303D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.02881453 RMS(Int)= 0.00149315 Iteration 2 RMS(Cart)= 0.00109938 RMS(Int)= 0.00059390 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00059388 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91150 -0.02471 0.00000 -0.02699 -0.02690 2.88460 R2 2.94793 -0.00213 0.00000 -0.01081 -0.01059 2.93733 R3 2.04639 0.02570 0.00000 0.01510 0.01510 2.06149 R4 2.04865 0.02438 0.00000 0.01371 0.01371 2.06236 R5 3.00550 -0.05915 0.00000 -0.05103 -0.05064 2.95486 R6 2.45664 0.25428 0.00000 0.07082 0.07106 2.52770 R7 2.04829 0.03556 0.00000 0.01560 0.01560 2.06389 R8 2.04744 0.03647 0.00000 0.01699 0.01699 2.06444 R9 4.15740 -0.07788 0.00000 0.08328 0.08310 4.24050 R10 3.00515 -0.05930 0.00000 -0.04431 -0.04451 2.96064 R11 2.90962 -0.01990 0.00000 -0.02016 -0.02008 2.88953 R12 2.04452 0.01083 0.00000 0.00565 0.00565 2.05017 R13 4.15740 -0.07136 0.00000 0.18501 0.18496 4.34236 R14 2.04523 0.01029 0.00000 0.00354 0.00354 2.04877 R15 2.86907 0.00600 0.00000 -0.04569 -0.04675 2.82232 R16 2.93684 -0.00101 0.00000 -0.02610 -0.02642 2.91042 R17 2.04673 0.00800 0.00000 0.00364 0.00364 2.05037 R18 2.89128 0.01243 0.00000 -0.02669 -0.02675 2.86453 R19 2.04404 0.00360 0.00000 -0.00128 -0.00128 2.04276 R20 2.04679 0.03658 0.00000 0.01680 0.01680 2.06359 R21 2.04930 0.03534 0.00000 0.01500 0.01500 2.06430 R22 2.04634 0.02481 0.00000 0.01372 0.01372 2.06006 R23 2.04724 0.02520 0.00000 0.01417 0.01417 2.06140 R24 2.54884 0.03210 0.00000 0.02235 0.02282 2.57166 R25 2.24797 0.04679 0.00000 0.01340 0.01340 2.26138 R26 2.54884 0.03594 0.00000 0.02526 0.02588 2.57472 R27 2.24747 0.05561 0.00000 0.01490 0.01490 2.26238 A1 1.91766 0.01463 0.00000 0.00968 0.00961 1.92727 A2 1.89925 -0.00564 0.00000 -0.00305 -0.00298 1.89627 A3 1.92449 -0.00335 0.00000 -0.00032 -0.00033 1.92416 A4 1.92565 0.00316 0.00000 -0.00359 -0.00362 1.92203 A5 1.93145 -0.01313 0.00000 -0.00374 -0.00368 1.92777 A6 1.86449 0.00400 0.00000 0.00067 0.00065 1.86514 A7 1.99442 -0.02380 0.00000 -0.00125 -0.00116 1.99327 A8 1.87677 0.00221 0.00000 0.00356 0.00353 1.88030 A9 1.85895 0.00047 0.00000 -0.00080 -0.00083 1.85812 A10 1.92726 0.01636 0.00000 0.00175 0.00165 1.92891 A11 1.92684 0.01098 0.00000 -0.00001 0.00004 1.92688 A12 1.87446 -0.00623 0.00000 -0.00346 -0.00344 1.87102 A13 1.93455 0.00041 0.00000 -0.00426 -0.00439 1.93016 A14 1.94476 -0.02250 0.00000 -0.01794 -0.01765 1.92711 A15 1.79273 0.00440 0.00000 -0.02089 -0.02079 1.77195 A16 1.85578 0.01904 0.00000 0.02216 0.02176 1.87754 A17 2.01301 -0.01273 0.00000 0.00777 0.00765 2.02066 A18 1.92498 0.00906 0.00000 0.01058 0.01012 1.93511 A19 1.86711 0.01556 0.00000 0.02621 0.02539 1.89250 A20 1.86720 -0.02127 0.00000 -0.02756 -0.02758 1.83962 A21 1.92598 0.01032 0.00000 0.01993 0.01907 1.94505 A22 1.98348 0.00315 0.00000 -0.02640 -0.02601 1.95747 A23 2.01223 -0.01319 0.00000 0.02172 0.02068 2.03291 A24 1.80353 0.00406 0.00000 -0.01805 -0.01761 1.78591 A25 1.81432 0.01259 0.00000 0.00710 0.00700 1.82132 A26 1.79900 -0.00875 0.00000 -0.02635 -0.02602 1.77299 A27 1.93940 -0.01056 0.00000 -0.02228 -0.02201 1.91739 A28 1.86761 -0.01034 0.00000 -0.00170 -0.00182 1.86579 A29 1.85306 0.01828 0.00000 0.02667 0.02621 1.87926 A30 2.16176 0.00080 0.00000 0.01565 0.01472 2.17648 A31 1.82810 0.01152 0.00000 -0.00428 -0.00451 1.82359 A32 1.69133 -0.00237 0.00000 -0.04667 -0.04589 1.64544 A33 1.67206 -0.00714 0.00000 -0.04693 -0.04592 1.62613 A34 1.86872 -0.00877 0.00000 0.00450 0.00337 1.87210 A35 2.05927 0.01371 0.00000 0.02466 0.02296 2.08223 A36 2.23124 -0.00533 0.00000 0.02451 0.02116 2.25240 A37 1.99211 -0.02702 0.00000 0.00006 -0.00036 1.99174 A38 1.92635 0.01217 0.00000 -0.00111 -0.00093 1.92542 A39 1.92770 0.01711 0.00000 0.00434 0.00438 1.93208 A40 1.86426 0.00159 0.00000 -0.00371 -0.00358 1.86068 A41 1.87459 0.00302 0.00000 0.00324 0.00337 1.87795 A42 1.87386 -0.00672 0.00000 -0.00320 -0.00326 1.87061 A43 1.91490 0.01590 0.00000 0.01020 0.01016 1.92506 A44 1.93492 -0.01227 0.00000 -0.00538 -0.00530 1.92962 A45 1.92640 0.00143 0.00000 -0.00309 -0.00315 1.92325 A46 1.92310 -0.00480 0.00000 -0.00133 -0.00127 1.92183 A47 1.89525 -0.00475 0.00000 -0.00253 -0.00255 1.89271 A48 1.86844 0.00418 0.00000 0.00187 0.00185 1.87028 A49 1.64458 0.06535 0.00000 0.05193 0.05259 1.69717 A50 2.28540 0.00864 0.00000 0.00573 0.00491 2.29031 A51 2.27371 -0.06509 0.00000 -0.04439 -0.04467 2.22904 A52 2.24355 -0.09636 0.00000 -0.08754 -0.08781 2.15575 A53 1.64223 0.05869 0.00000 0.04844 0.04968 1.69191 A54 2.23103 0.02260 0.00000 0.01983 0.01868 2.24972 A55 2.27161 -0.06491 0.00000 -0.04531 -0.04630 2.22531 D1 0.89210 0.01219 0.00000 -0.03127 -0.03158 0.86052 D2 -1.23931 0.01162 0.00000 0.00070 0.00066 -1.23864 D3 3.09355 0.01303 0.00000 0.02665 0.02680 3.12035 D4 -1.21797 0.00286 0.00000 -0.03089 -0.03115 -1.24913 D5 2.93381 0.00229 0.00000 0.00108 0.00109 2.93490 D6 0.98348 0.00370 0.00000 0.02703 0.02722 1.01071 D7 3.02558 0.00324 0.00000 -0.02973 -0.03000 2.99558 D8 0.89418 0.00266 0.00000 0.00224 0.00224 0.89641 D9 -1.05615 0.00408 0.00000 0.02819 0.02837 -1.02777 D10 0.12031 0.00108 0.00000 0.01860 0.01851 0.13882 D11 2.24836 -0.00236 0.00000 0.02024 0.02022 2.26857 D12 -1.96756 -0.00398 0.00000 0.01722 0.01722 -1.95034 D13 2.21441 0.00540 0.00000 0.01871 0.01862 2.23303 D14 -1.94073 0.00196 0.00000 0.02035 0.02033 -1.92040 D15 0.12654 0.00034 0.00000 0.01733 0.01733 0.14387 D16 -2.00903 0.00417 0.00000 0.01498 0.01492 -1.99411 D17 0.11901 0.00073 0.00000 0.01662 0.01663 0.13564 D18 2.18629 -0.00088 0.00000 0.01360 0.01362 2.19991 D19 -1.07691 0.01542 0.00000 0.02202 0.02230 -1.05461 D20 0.97984 0.00120 0.00000 -0.01003 -0.01030 0.96953 D21 3.05740 -0.00094 0.00000 -0.03840 -0.03875 3.01865 D22 3.06041 0.00869 0.00000 0.01797 0.01832 3.07874 D23 -1.16603 -0.00554 0.00000 -0.01408 -0.01428 -1.18031 D24 0.91153 -0.00767 0.00000 -0.04246 -0.04272 0.86881 D25 1.05540 0.01459 0.00000 0.02065 0.02102 1.07642 D26 3.11215 0.00036 0.00000 -0.01140 -0.01158 3.10056 D27 -1.09348 -0.00177 0.00000 -0.03978 -0.04003 -1.13351 D28 0.10981 -0.00010 0.00000 0.01562 0.01561 0.12543 D29 2.20948 -0.00778 0.00000 0.01004 0.01005 2.21953 D30 -2.00427 0.00224 0.00000 0.00810 0.00818 -1.99609 D31 2.22806 -0.00179 0.00000 0.02070 0.02066 2.24872 D32 -1.95546 -0.00946 0.00000 0.01512 0.01510 -1.94037 D33 0.11397 0.00056 0.00000 0.01318 0.01322 0.12720 D34 -1.98492 0.00764 0.00000 0.01752 0.01746 -1.96746 D35 0.11474 -0.00004 0.00000 0.01194 0.01190 0.12664 D36 2.18418 0.00998 0.00000 0.01000 0.01002 2.19420 D37 1.00692 0.02400 0.00000 -0.01143 -0.01182 0.99511 D38 2.95360 0.01399 0.00000 -0.02026 -0.02072 2.93288 D39 -0.97935 0.00078 0.00000 -0.03629 -0.03598 -1.01533 D40 -1.05606 0.01436 0.00000 -0.02488 -0.02485 -1.08091 D41 0.89061 0.00435 0.00000 -0.03371 -0.03375 0.85686 D42 -3.04234 -0.00887 0.00000 -0.04973 -0.04902 -3.09135 D43 -3.11672 0.01172 0.00000 -0.01712 -0.01739 -3.13411 D44 -1.17005 0.00172 0.00000 -0.02595 -0.02629 -1.19633 D45 1.18020 -0.01150 0.00000 -0.04197 -0.04155 1.13864 D46 -1.16130 -0.00048 0.00000 -0.02986 -0.02973 -1.19103 D47 2.98785 0.00023 0.00000 -0.02582 -0.02575 2.96210 D48 0.98198 0.00576 0.00000 -0.02188 -0.02187 0.96012 D49 0.95500 -0.01570 0.00000 -0.04028 -0.04020 0.91479 D50 -1.17904 -0.01499 0.00000 -0.03624 -0.03623 -1.21527 D51 3.09828 -0.00946 0.00000 -0.03230 -0.03234 3.06594 D52 3.09455 0.00192 0.00000 -0.00505 -0.00489 3.08966 D53 0.96051 0.00263 0.00000 -0.00100 -0.00091 0.95959 D54 -1.04536 0.00816 0.00000 0.00294 0.00297 -1.04239 D55 1.06529 -0.00957 0.00000 0.01212 0.01205 1.07734 D56 -1.06980 -0.00159 0.00000 0.01297 0.01279 -1.05700 D57 -3.11107 -0.00114 0.00000 0.01295 0.01276 -3.09831 D58 -1.04445 -0.00916 0.00000 0.01363 0.01405 -1.03040 D59 3.10365 -0.00117 0.00000 0.01448 0.01479 3.11844 D60 1.06237 -0.00073 0.00000 0.01446 0.01476 1.07714 D61 3.04458 -0.01178 0.00000 -0.01737 -0.01733 3.02725 D62 0.90949 -0.00379 0.00000 -0.01652 -0.01659 0.89290 D63 -1.13178 -0.00335 0.00000 -0.01654 -0.01662 -1.14840 D64 1.12293 -0.01299 0.00000 -0.02869 -0.02852 1.09441 D65 -0.79225 -0.00552 0.00000 -0.01743 -0.01692 -0.80917 D66 -3.04904 0.00225 0.00000 -0.02075 -0.02141 -3.07045 D67 -0.93376 -0.02005 0.00000 -0.02773 -0.02771 -0.96147 D68 -2.84894 -0.01258 0.00000 -0.01646 -0.01610 -2.86505 D69 1.17745 -0.00482 0.00000 -0.01978 -0.02060 1.15686 D70 -3.12708 -0.00837 0.00000 -0.02604 -0.02600 3.13011 D71 1.24092 -0.00091 0.00000 -0.01477 -0.01440 1.22652 D72 -1.01587 0.00686 0.00000 -0.01810 -0.01889 -1.03476 D73 -0.02213 -0.00010 0.00000 0.02633 0.02609 0.00397 D74 1.76113 -0.00137 0.00000 -0.02502 -0.02473 1.73640 D75 -1.85410 -0.00432 0.00000 0.07536 0.07519 -1.77890 D76 -1.91839 0.00826 0.00000 0.05325 0.05274 -1.86566 D77 -0.13514 0.00699 0.00000 0.00190 0.00191 -0.13323 D78 2.53282 0.00404 0.00000 0.10228 0.10184 2.63466 D79 2.02511 0.00158 0.00000 0.01591 0.01591 2.04102 D80 -2.47482 0.00031 0.00000 -0.03544 -0.03491 -2.50973 D81 0.19314 -0.00264 0.00000 0.06494 0.06501 0.25815 D82 -2.05634 -0.01670 0.00000 0.00285 0.00451 -2.05183 D83 1.48210 -0.02388 0.00000 -0.01951 -0.01923 1.46287 D84 -0.14936 -0.01000 0.00000 -0.00058 0.00121 -0.14815 D85 -2.89410 -0.01718 0.00000 -0.02295 -0.02253 -2.91663 D86 2.01094 0.00679 0.00000 0.04929 0.05069 2.06164 D87 -0.73380 -0.00039 0.00000 0.02692 0.02696 -0.70684 D88 2.23304 0.01529 0.00000 -0.01844 -0.02008 2.21295 D89 -1.41584 0.02192 0.00000 0.00537 0.00550 -1.41034 D90 0.35195 0.00580 0.00000 0.00199 0.00029 0.35224 D91 2.98625 0.01242 0.00000 0.02579 0.02588 3.01213 D92 -2.25442 0.00244 0.00000 -0.11062 -0.11253 -2.36695 D93 0.37988 0.00906 0.00000 -0.08681 -0.08694 0.29294 D94 0.53506 -0.04064 0.00000 -0.05539 -0.05342 0.48163 D95 -2.99921 -0.00760 0.00000 -0.01565 -0.01466 -3.01387 D96 -0.61796 0.04477 0.00000 0.05743 0.05516 -0.56279 D97 3.04959 -0.00413 0.00000 0.00144 0.00099 3.05058 Item Value Threshold Converged? Maximum Force 0.254280 0.000450 NO RMS Force 0.028283 0.000300 NO Maximum Displacement 0.143437 0.001800 NO RMS Displacement 0.028851 0.001200 NO Predicted change in Energy=-4.054354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052775 -0.515697 2.145854 2 6 0 3.372996 -0.832795 0.038508 3 6 0 2.334822 1.337940 0.446559 4 6 0 2.076769 -1.249329 0.807456 5 6 0 0.339030 0.886944 -0.474767 6 6 0 0.168664 -0.584890 -0.287027 7 6 0 3.458466 0.476077 -0.223650 8 6 0 2.322174 1.000971 1.937989 9 6 0 -0.620421 1.578215 0.511944 10 8 0 -1.282451 0.460961 0.918656 11 6 0 -0.728300 -0.783742 0.918667 12 8 0 -1.210278 -1.796104 1.338313 13 8 0 -0.985357 2.715097 0.591560 14 1 0 2.816842 -0.947251 2.793939 15 1 0 1.093164 -0.667977 2.642856 16 1 0 3.411496 -1.411840 -0.886722 17 1 0 4.215539 -1.153409 0.655583 18 1 0 2.407309 2.409464 0.292956 19 1 0 1.911542 -2.313140 0.935578 20 1 0 0.373279 1.081144 -1.541707 21 1 0 0.344465 -1.248594 -1.121964 22 1 0 4.411076 0.872907 0.133468 23 1 0 3.416412 0.657849 -1.299982 24 1 0 1.567525 1.597632 2.450726 25 1 0 3.289938 1.273036 2.361500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.506879 0.000000 3 C 2.530440 2.440574 0.000000 4 C 1.526467 1.563645 2.625033 0.000000 5 C 3.431032 3.525039 2.243975 3.037680 0.000000 6 C 3.077917 3.230352 2.987920 2.297877 1.493508 7 C 2.928163 1.337602 1.566705 2.439117 3.156383 8 C 1.554370 2.841647 1.529076 2.530253 3.125261 9 C 3.768303 4.688761 2.965715 3.918822 1.540129 10 O 3.685594 4.911379 3.751883 3.771182 2.179974 11 C 3.051592 4.194963 3.755947 2.845620 2.423230 12 O 3.597094 4.860438 4.815101 3.374234 3.589758 13 O 4.699373 5.647003 3.597385 5.013971 2.496637 14 H 1.090894 2.813327 3.311289 2.141278 4.493135 15 H 1.091354 3.465174 3.223219 2.161977 3.564558 16 H 3.441760 1.092165 3.240086 2.162901 3.859296 17 H 2.702801 1.092454 3.128515 2.146299 4.524163 18 H 3.480732 3.392571 1.084902 3.709546 2.680530 19 H 2.171524 2.265393 3.707923 1.084163 3.834372 20 H 4.355309 3.893397 2.804781 3.721768 1.085011 21 H 3.759534 3.269799 3.621042 2.592979 2.231460 22 H 3.396985 1.999011 2.150608 3.226009 4.117245 23 H 3.887224 2.003861 2.163970 3.142176 3.194330 24 H 2.189651 3.871110 2.161682 3.326387 3.251582 25 H 2.185553 3.136513 2.140901 3.201430 4.111123 6 7 8 9 10 6 C 0.000000 7 C 3.457234 0.000000 8 C 3.478974 2.497871 0.000000 9 C 2.437218 4.288721 3.320494 0.000000 10 O 2.157130 4.876616 3.784702 1.360866 0.000000 11 C 1.515845 4.518965 3.678261 2.399146 1.362485 12 O 2.451582 5.422151 4.545488 3.523755 2.296881 13 O 3.604663 5.042355 3.961169 1.196670 2.297039 14 H 4.078787 3.397556 2.184700 4.837381 4.722705 15 H 3.073405 3.888493 2.189222 3.538720 3.144982 16 H 3.399918 2.001525 3.871340 5.210859 5.366554 17 H 4.193915 2.000359 3.141775 5.555979 5.736138 18 H 3.783394 2.260486 2.167311 3.147392 4.219300 19 H 2.742123 3.393600 3.486658 4.661861 4.230545 20 H 2.095652 3.409070 3.989098 2.334952 3.029761 21 H 1.080984 3.671303 4.281961 3.404630 3.119865 22 H 4.505558 1.092004 2.763370 5.094768 5.762158 23 H 3.621926 1.092383 3.435048 4.519532 5.200041 24 H 3.770345 3.462056 1.090136 2.923416 3.429522 25 H 4.495435 2.710451 1.090847 4.336461 4.862921 11 12 13 14 15 11 C 0.000000 12 O 1.197198 0.000000 13 O 3.523486 4.578118 0.000000 14 H 4.013902 4.365443 5.720138 0.000000 15 H 2.510768 2.877559 4.469145 1.752680 0.000000 16 H 4.559808 5.143854 6.208804 3.757222 4.287880 17 H 4.964616 5.506239 6.482188 2.563478 3.732844 18 H 4.518863 5.645043 3.419467 4.205968 4.088967 19 H 3.050920 3.189872 5.813222 2.477645 2.508207 20 H 3.277914 4.368150 3.011067 5.374310 4.592192 21 H 2.351826 2.961411 4.518344 4.640878 3.882207 22 H 5.456575 6.338367 5.720577 3.596201 4.436203 23 H 4.917238 5.864193 5.213998 4.438020 4.764586 24 H 3.645402 4.524499 3.349990 2.855699 2.322696 25 H 4.739022 5.542425 4.846687 2.310951 2.944912 16 17 18 19 20 16 H 0.000000 17 H 1.758402 0.000000 18 H 4.123397 4.011890 0.000000 19 H 2.526456 2.594566 4.791841 0.000000 20 H 3.984312 4.958253 3.044289 4.474859 0.000000 21 H 3.080368 4.260745 4.431558 2.796868 2.367424 22 H 2.694442 2.101618 2.530124 4.128190 4.376458 23 H 2.110551 2.782714 2.573693 4.011128 3.081926 24 H 4.857541 4.219329 2.453626 4.208106 4.199107 25 H 4.215955 3.107173 2.519797 4.098035 4.876345 21 22 23 24 25 21 H 0.000000 22 H 4.755439 0.000000 23 H 3.619817 1.757949 0.000000 24 H 4.728740 3.739077 4.285952 0.000000 25 H 5.212384 2.526100 3.714956 1.755001 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.165552 0.794546 1.383947 2 6 0 -2.585012 0.525425 -0.664748 3 6 0 -1.207200 -1.356966 0.052638 4 6 0 -1.346433 1.262042 -0.057868 5 6 0 0.663191 -0.788807 -1.049296 6 6 0 0.606693 0.701404 -1.130819 7 6 0 -2.472592 -0.807210 -0.689735 8 6 0 -1.200425 -0.757603 1.459332 9 6 0 1.749763 -1.139826 -0.015785 10 8 0 2.241077 0.118303 0.150584 11 6 0 1.499036 1.246120 -0.033187 12 8 0 1.829455 2.377871 0.174772 13 8 0 2.290644 -2.176511 0.238677 14 1 0 -1.966951 1.217904 1.991054 15 1 0 -0.226444 1.175049 1.789346 16 1 0 -2.742949 0.915239 -1.672679 17 1 0 -3.447475 0.823659 -0.064192 18 1 0 -1.115723 -2.437276 0.092307 19 1 0 -1.345958 2.344016 -0.126719 20 1 0 0.626125 -1.175764 -2.062281 21 1 0 0.302808 1.169471 -2.056612 22 1 0 -3.339509 -1.269871 -0.213424 23 1 0 -2.436579 -1.172451 -1.718619 24 1 0 -0.345808 -1.132824 2.022570 25 1 0 -2.099753 -1.089203 1.980099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1899380 0.7384945 0.5810950 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.7164514583 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004877 -0.000987 0.000179 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.986489275711E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003126790 0.021337438 -0.044634360 2 6 -0.071794061 -0.185497095 0.050291171 3 6 -0.009750680 -0.033013798 -0.001488919 4 6 -0.001200077 0.039762491 -0.002116990 5 6 0.070327374 -0.011810020 0.040211530 6 6 0.102331536 -0.002095927 0.055335385 7 6 -0.044102732 0.200253490 -0.021409737 8 6 -0.022786283 -0.030662100 -0.038226145 9 6 0.065583790 -0.064470689 -0.092312556 10 8 -0.118083218 0.029392992 0.117828175 11 6 0.048188890 0.017892226 -0.119312993 12 8 -0.022182991 -0.021746491 0.041398298 13 8 -0.018443223 0.029564760 0.024783665 14 1 0.016199151 -0.007027848 0.011073181 15 1 -0.018311985 -0.001270538 0.007540406 16 1 0.000296336 -0.021235091 -0.019562906 17 1 0.017970729 -0.016694761 0.017565070 18 1 -0.006855688 0.007908387 -0.012237551 19 1 -0.008443294 -0.008887310 -0.010492020 20 1 0.006422496 0.023028129 -0.002245509 21 1 -0.006928310 -0.008502954 0.001091704 22 1 0.022261767 0.018996069 0.007356068 23 1 -0.001120429 0.012294353 -0.025945166 24 1 -0.015585978 0.009008463 0.009143317 25 1 0.019133670 0.003475826 0.006366882 ------------------------------------------------------------------- Cartesian Forces: Max 0.200253490 RMS 0.049852874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.193956150 RMS 0.022714944 Search for a saddle point. Step number 2 out of a maximum of 150 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 --- -0.01651 -0.00260 0.00018 0.00123 0.00331 Eigenvalues --- 0.01075 0.01255 0.01417 0.01697 0.01885 Eigenvalues --- 0.02174 0.02476 0.02556 0.02762 0.02836 Eigenvalues --- 0.03179 0.03568 0.03578 0.03709 0.03800 Eigenvalues --- 0.03870 0.03911 0.03959 0.03997 0.04172 Eigenvalues --- 0.04407 0.04784 0.05188 0.05900 0.06575 Eigenvalues --- 0.06776 0.07076 0.07552 0.08240 0.08453 Eigenvalues --- 0.09397 0.09612 0.09935 0.11590 0.12362 Eigenvalues --- 0.13908 0.14238 0.16285 0.16782 0.22051 Eigenvalues --- 0.22494 0.24676 0.27546 0.28325 0.29977 Eigenvalues --- 0.34929 0.35864 0.37657 0.37784 0.38066 Eigenvalues --- 0.38088 0.38340 0.38542 0.38863 0.39238 Eigenvalues --- 0.41597 0.41928 0.42172 0.44168 0.51027 Eigenvalues --- 0.64390 0.95448 1.28919 1.30462 Eigenvectors required to have negative eigenvalues: R9 R13 D92 D78 D93 1 -0.62405 -0.56408 0.19787 -0.17748 0.17604 D86 D80 D74 D87 A32 1 -0.12834 0.12220 0.10274 -0.10015 0.09424 RFO step: Lambda0=6.729841391D-02 Lambda=-1.64508586D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.03419423 RMS(Int)= 0.00144084 Iteration 2 RMS(Cart)= 0.00123085 RMS(Int)= 0.00058274 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00058273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88460 -0.01979 0.00000 -0.02792 -0.02781 2.85679 R2 2.93733 -0.00340 0.00000 -0.01128 -0.01116 2.92617 R3 2.06149 0.02070 0.00000 0.01525 0.01525 2.07674 R4 2.06236 0.01971 0.00000 0.01379 0.01379 2.07615 R5 2.95486 -0.04764 0.00000 -0.04952 -0.04903 2.90583 R6 2.52770 0.19396 0.00000 0.06784 0.06813 2.59583 R7 2.06389 0.02784 0.00000 0.01490 0.01490 2.07879 R8 2.06444 0.02868 0.00000 0.01656 0.01656 2.08100 R9 4.24050 -0.07392 0.00000 0.05328 0.05313 4.29363 R10 2.96064 -0.04803 0.00000 -0.04239 -0.04265 2.91799 R11 2.88953 -0.01657 0.00000 -0.01993 -0.01992 2.86961 R12 2.05017 0.00909 0.00000 0.00624 0.00624 2.05641 R13 4.34236 -0.06686 0.00000 0.19881 0.19875 4.54111 R14 2.04877 0.00877 0.00000 0.00367 0.00367 2.05244 R15 2.82232 0.00111 0.00000 -0.04367 -0.04437 2.77795 R16 2.91042 -0.00502 0.00000 -0.02398 -0.02429 2.88613 R17 2.05037 0.00653 0.00000 0.00349 0.00349 2.05386 R18 2.86453 0.00569 0.00000 -0.02802 -0.02791 2.83663 R19 2.04276 0.00325 0.00000 -0.00122 -0.00122 2.04155 R20 2.06359 0.02873 0.00000 0.01626 0.01626 2.07985 R21 2.06430 0.02765 0.00000 0.01419 0.01419 2.07849 R22 2.06006 0.02002 0.00000 0.01374 0.01374 2.07380 R23 2.06140 0.02031 0.00000 0.01414 0.01414 2.07554 R24 2.57166 0.02749 0.00000 0.02044 0.02055 2.59221 R25 2.26138 0.03536 0.00000 0.01205 0.01205 2.27343 R26 2.57472 0.03024 0.00000 0.02476 0.02517 2.59990 R27 2.26238 0.04183 0.00000 0.01339 0.01339 2.27577 A1 1.92727 0.01125 0.00000 0.00899 0.00895 1.93622 A2 1.89627 -0.00426 0.00000 -0.00261 -0.00254 1.89372 A3 1.92416 -0.00242 0.00000 0.00020 0.00016 1.92432 A4 1.92203 0.00226 0.00000 -0.00380 -0.00383 1.91820 A5 1.92777 -0.01008 0.00000 -0.00313 -0.00309 1.92469 A6 1.86514 0.00300 0.00000 -0.00001 -0.00003 1.86511 A7 1.99327 -0.01838 0.00000 -0.00159 -0.00143 1.99184 A8 1.88030 0.00223 0.00000 0.00495 0.00490 1.88521 A9 1.85812 0.00056 0.00000 -0.00015 -0.00020 1.85792 A10 1.92891 0.01242 0.00000 0.00056 0.00045 1.92936 A11 1.92688 0.00808 0.00000 -0.00081 -0.00080 1.92608 A12 1.87102 -0.00486 0.00000 -0.00301 -0.00299 1.86803 A13 1.93016 -0.00209 0.00000 -0.00322 -0.00341 1.92676 A14 1.92711 -0.01761 0.00000 -0.01659 -0.01612 1.91099 A15 1.77195 0.00327 0.00000 -0.02471 -0.02467 1.74727 A16 1.87754 0.01670 0.00000 0.02418 0.02365 1.90118 A17 2.02066 -0.00949 0.00000 0.00645 0.00639 2.02705 A18 1.93511 0.00681 0.00000 0.00962 0.00911 1.94421 A19 1.89250 0.01351 0.00000 0.02973 0.02860 1.92109 A20 1.83962 -0.01675 0.00000 -0.03112 -0.03105 1.80857 A21 1.94505 0.00793 0.00000 0.02213 0.02091 1.96596 A22 1.95747 0.00065 0.00000 -0.03370 -0.03318 1.92428 A23 2.03291 -0.01015 0.00000 0.02286 0.02140 2.05430 A24 1.78591 0.00297 0.00000 -0.01920 -0.01865 1.76726 A25 1.82132 0.01060 0.00000 0.00976 0.00946 1.83077 A26 1.77299 -0.00585 0.00000 -0.02637 -0.02620 1.74679 A27 1.91739 -0.01024 0.00000 -0.02610 -0.02586 1.89152 A28 1.86579 -0.00938 0.00000 -0.00258 -0.00244 1.86334 A29 1.87926 0.01615 0.00000 0.02973 0.02934 1.90861 A30 2.17648 -0.00014 0.00000 0.01311 0.01203 2.18851 A31 1.82359 0.00911 0.00000 -0.00799 -0.00845 1.81514 A32 1.64544 -0.00074 0.00000 -0.05078 -0.05008 1.59536 A33 1.62613 -0.00572 0.00000 -0.04856 -0.04756 1.57858 A34 1.87210 -0.00715 0.00000 0.00389 0.00260 1.87469 A35 2.08223 0.01173 0.00000 0.02453 0.02255 2.10478 A36 2.25240 -0.00535 0.00000 0.01816 0.01413 2.26653 A37 1.99174 -0.02104 0.00000 0.00015 -0.00041 1.99134 A38 1.92542 0.00909 0.00000 -0.00265 -0.00244 1.92298 A39 1.93208 0.01294 0.00000 0.00375 0.00383 1.93591 A40 1.86068 0.00152 0.00000 -0.00305 -0.00289 1.85779 A41 1.87795 0.00292 0.00000 0.00422 0.00439 1.88234 A42 1.87061 -0.00526 0.00000 -0.00272 -0.00279 1.86782 A43 1.92506 0.01254 0.00000 0.01058 0.01049 1.93555 A44 1.92962 -0.00931 0.00000 -0.00511 -0.00501 1.92461 A45 1.92325 0.00064 0.00000 -0.00389 -0.00395 1.91929 A46 1.92183 -0.00371 0.00000 -0.00140 -0.00131 1.92052 A47 1.89271 -0.00365 0.00000 -0.00223 -0.00224 1.89046 A48 1.87028 0.00324 0.00000 0.00178 0.00175 1.87203 A49 1.69717 0.05555 0.00000 0.04755 0.04774 1.74491 A50 2.29031 0.00691 0.00000 0.00824 0.00762 2.29793 A51 2.22904 -0.05487 0.00000 -0.04168 -0.04201 2.18703 A52 2.15575 -0.07923 0.00000 -0.07884 -0.07883 2.07692 A53 1.69191 0.04996 0.00000 0.04541 0.04626 1.73817 A54 2.24972 0.01895 0.00000 0.02358 0.02254 2.27225 A55 2.22531 -0.05529 0.00000 -0.04457 -0.04584 2.17947 D1 0.86052 0.00782 0.00000 -0.03766 -0.03802 0.82250 D2 -1.23864 0.00928 0.00000 0.00360 0.00357 -1.23507 D3 3.12035 0.01107 0.00000 0.03237 0.03259 -3.13024 D4 -1.24913 0.00081 0.00000 -0.03686 -0.03719 -1.28631 D5 2.93490 0.00227 0.00000 0.00441 0.00441 2.93931 D6 1.01071 0.00406 0.00000 0.03317 0.03343 1.04413 D7 2.99558 0.00104 0.00000 -0.03543 -0.03576 2.95981 D8 0.89641 0.00250 0.00000 0.00583 0.00583 0.90225 D9 -1.02777 0.00429 0.00000 0.03460 0.03485 -0.99292 D10 0.13882 0.00085 0.00000 0.02312 0.02299 0.16181 D11 2.26857 -0.00162 0.00000 0.02506 0.02502 2.29359 D12 -1.95034 -0.00298 0.00000 0.02166 0.02165 -1.92869 D13 2.23303 0.00418 0.00000 0.02317 0.02306 2.25610 D14 -1.92040 0.00171 0.00000 0.02511 0.02509 -1.89531 D15 0.14387 0.00035 0.00000 0.02171 0.02172 0.16560 D16 -1.99411 0.00311 0.00000 0.01891 0.01882 -1.97529 D17 0.13564 0.00064 0.00000 0.02085 0.02085 0.15649 D18 2.19991 -0.00072 0.00000 0.01745 0.01748 2.21739 D19 -1.05461 0.01316 0.00000 0.02416 0.02453 -1.03008 D20 0.96953 0.00140 0.00000 -0.01472 -0.01500 0.95454 D21 3.01865 -0.00143 0.00000 -0.04983 -0.05021 2.96844 D22 3.07874 0.00792 0.00000 0.02081 0.02125 3.09998 D23 -1.18031 -0.00384 0.00000 -0.01806 -0.01828 -1.19858 D24 0.86881 -0.00667 0.00000 -0.05318 -0.05349 0.81532 D25 1.07642 0.01219 0.00000 0.02202 0.02247 1.09889 D26 3.10056 0.00043 0.00000 -0.01686 -0.01705 3.08351 D27 -1.13351 -0.00240 0.00000 -0.05197 -0.05226 -1.18577 D28 0.12543 -0.00014 0.00000 0.01858 0.01859 0.14402 D29 2.21953 -0.00596 0.00000 0.01280 0.01280 2.23233 D30 -1.99609 0.00136 0.00000 0.01011 0.01020 -1.98590 D31 2.24872 -0.00097 0.00000 0.02436 0.02433 2.27305 D32 -1.94037 -0.00679 0.00000 0.01858 0.01855 -1.92182 D33 0.12720 0.00053 0.00000 0.01588 0.01594 0.14314 D34 -1.96746 0.00585 0.00000 0.02047 0.02042 -1.94705 D35 0.12664 0.00003 0.00000 0.01469 0.01463 0.14127 D36 2.19420 0.00735 0.00000 0.01199 0.01202 2.20622 D37 0.99511 0.01962 0.00000 -0.01701 -0.01757 0.97754 D38 2.93288 0.01080 0.00000 -0.02600 -0.02655 2.90633 D39 -1.01533 0.00009 0.00000 -0.04463 -0.04440 -1.05973 D40 -1.08091 0.01140 0.00000 -0.03447 -0.03450 -1.11541 D41 0.85686 0.00257 0.00000 -0.04346 -0.04347 0.81339 D42 -3.09135 -0.00813 0.00000 -0.06208 -0.06133 3.13051 D43 -3.13411 0.00934 0.00000 -0.02545 -0.02582 3.12326 D44 -1.19633 0.00051 0.00000 -0.03444 -0.03480 -1.23113 D45 1.13864 -0.01019 0.00000 -0.05307 -0.05265 1.08599 D46 -1.19103 -0.00082 0.00000 -0.03871 -0.03865 -1.22968 D47 2.96210 -0.00010 0.00000 -0.03326 -0.03325 2.92885 D48 0.96012 0.00382 0.00000 -0.03065 -0.03071 0.92941 D49 0.91479 -0.01312 0.00000 -0.04576 -0.04563 0.86916 D50 -1.21527 -0.01241 0.00000 -0.04032 -0.04023 -1.25550 D51 3.06594 -0.00848 0.00000 -0.03770 -0.03768 3.02825 D52 3.08966 0.00251 0.00000 -0.00892 -0.00879 3.08087 D53 0.95959 0.00322 0.00000 -0.00348 -0.00339 0.95620 D54 -1.04239 0.00715 0.00000 -0.00087 -0.00085 -1.04323 D55 1.07734 -0.00751 0.00000 0.01678 0.01671 1.09405 D56 -1.05700 -0.00169 0.00000 0.01708 0.01689 -1.04011 D57 -3.09831 -0.00140 0.00000 0.01703 0.01682 -3.08148 D58 -1.03040 -0.00495 0.00000 0.01546 0.01591 -1.01449 D59 3.11844 0.00087 0.00000 0.01576 0.01609 3.13453 D60 1.07714 0.00116 0.00000 0.01571 0.01602 1.09316 D61 3.02725 -0.00965 0.00000 -0.01693 -0.01687 3.01038 D62 0.89290 -0.00383 0.00000 -0.01663 -0.01669 0.87622 D63 -1.14840 -0.00354 0.00000 -0.01668 -0.01676 -1.16515 D64 1.09441 -0.00980 0.00000 -0.03638 -0.03602 1.05839 D65 -0.80917 -0.00363 0.00000 -0.02392 -0.02329 -0.83246 D66 -3.07045 0.00270 0.00000 -0.02857 -0.02906 -3.09951 D67 -0.96147 -0.01622 0.00000 -0.03552 -0.03549 -0.99696 D68 -2.86505 -0.01005 0.00000 -0.02305 -0.02276 -2.88781 D69 1.15686 -0.00373 0.00000 -0.02771 -0.02853 1.12832 D70 3.13011 -0.00620 0.00000 -0.03185 -0.03179 3.09832 D71 1.22652 -0.00003 0.00000 -0.01938 -0.01906 1.20747 D72 -1.03476 0.00630 0.00000 -0.02404 -0.02483 -1.05959 D73 0.00397 0.00049 0.00000 0.03398 0.03367 0.03763 D74 1.73640 0.00070 0.00000 -0.02315 -0.02306 1.71334 D75 -1.77890 -0.00285 0.00000 0.08830 0.08835 -1.69055 D76 -1.86566 0.00615 0.00000 0.06020 0.05980 -1.80585 D77 -0.13323 0.00636 0.00000 0.00307 0.00308 -0.13015 D78 2.63466 0.00281 0.00000 0.11452 0.11449 2.74915 D79 2.04102 0.00118 0.00000 0.02223 0.02212 2.06314 D80 -2.50973 0.00138 0.00000 -0.03490 -0.03461 -2.54434 D81 0.25815 -0.00217 0.00000 0.07655 0.07681 0.33496 D82 -2.05183 -0.01098 0.00000 0.00244 0.00377 -2.04807 D83 1.46287 -0.02078 0.00000 -0.02738 -0.02715 1.43572 D84 -0.14815 -0.00470 0.00000 0.00194 0.00320 -0.14495 D85 -2.91663 -0.01451 0.00000 -0.02788 -0.02772 -2.94435 D86 2.06164 0.00933 0.00000 0.05570 0.05685 2.11849 D87 -0.70684 -0.00048 0.00000 0.02588 0.02593 -0.68091 D88 2.21295 0.00843 0.00000 -0.02826 -0.02959 2.18336 D89 -1.41034 0.01874 0.00000 0.00519 0.00531 -1.40503 D90 0.35224 0.00024 0.00000 -0.00284 -0.00405 0.34818 D91 3.01213 0.01054 0.00000 0.03061 0.03085 3.04298 D92 -2.36695 -0.00060 0.00000 -0.13015 -0.13142 -2.49837 D93 0.29294 0.00970 0.00000 -0.09670 -0.09651 0.19643 D94 0.48163 -0.03339 0.00000 -0.04702 -0.04531 0.43632 D95 -3.01387 -0.00622 0.00000 -0.00429 -0.00364 -3.01751 D96 -0.56279 0.03702 0.00000 0.04916 0.04714 -0.51565 D97 3.05058 -0.00248 0.00000 -0.01064 -0.01058 3.03999 Item Value Threshold Converged? Maximum Force 0.193956 0.000450 NO RMS Force 0.022715 0.000300 NO Maximum Displacement 0.185041 0.001800 NO RMS Displacement 0.034321 0.001200 NO Predicted change in Energy=-3.039602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039521 -0.504725 2.143909 2 6 0 3.375862 -0.860444 0.062301 3 6 0 2.347363 1.331619 0.436777 4 6 0 2.113561 -1.267130 0.840587 5 6 0 0.319828 0.891285 -0.489291 6 6 0 0.144006 -0.560651 -0.341103 7 6 0 3.443628 0.478395 -0.237436 8 6 0 2.309497 1.003328 1.918914 9 6 0 -0.593790 1.552942 0.540314 10 8 0 -1.288386 0.455502 0.981716 11 6 0 -0.710384 -0.788165 0.871947 12 8 0 -1.178386 -1.806354 1.313046 13 8 0 -0.933804 2.697257 0.689480 14 1 0 2.787491 -0.919876 2.833774 15 1 0 1.057188 -0.649657 2.614069 16 1 0 3.418528 -1.464317 -0.856191 17 1 0 4.234834 -1.157771 0.683951 18 1 0 2.404741 2.405332 0.269344 19 1 0 1.917021 -2.328026 0.965045 20 1 0 0.363748 1.142842 -1.545723 21 1 0 0.382462 -1.229348 -1.155423 22 1 0 4.408212 0.893010 0.092729 23 1 0 3.377806 0.641593 -1.323159 24 1 0 1.540034 1.605956 2.417986 25 1 0 3.276893 1.280875 2.358731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.499087 0.000000 3 C 2.526109 2.450139 0.000000 4 C 1.511751 1.537702 2.640307 0.000000 5 C 3.440919 3.565410 2.272090 3.105608 0.000000 6 C 3.125922 3.270704 3.006753 2.403050 1.470030 7 C 2.934084 1.373654 1.544134 2.445009 3.161018 8 C 1.548462 2.838625 1.518532 2.521142 3.125825 9 C 3.706728 4.670232 2.951285 3.920805 1.527277 10 O 3.653449 4.932773 3.779314 3.815838 2.222638 11 C 3.043058 4.166312 3.746022 2.864447 2.394756 12 O 3.569243 4.816668 4.800587 3.369109 3.573558 13 O 4.605292 5.623505 3.562988 5.002562 2.494520 14 H 1.098964 2.833862 3.317912 2.132501 4.518010 15 H 1.098650 3.454301 3.214126 2.154631 3.542463 16 H 3.438470 1.100050 3.261352 2.149623 3.909657 17 H 2.716127 1.101219 3.133800 2.129858 4.571914 18 H 3.480778 3.413391 1.088203 3.728013 2.686025 19 H 2.174662 2.257645 3.722535 1.086103 3.876865 20 H 4.374480 3.958753 2.810813 3.816318 1.086858 21 H 3.762515 3.252597 3.599235 2.642383 2.223677 22 H 3.430992 2.035013 2.134911 3.238969 4.129605 23 H 3.889166 2.043433 2.152980 3.150132 3.179451 24 H 2.186225 3.873325 2.156903 3.327422 3.232942 25 H 2.183027 3.141438 2.135535 3.185974 4.123984 6 7 8 9 10 6 C 0.000000 7 C 3.460905 0.000000 8 C 3.499008 2.492318 0.000000 9 C 2.405933 4.249740 3.260627 0.000000 10 O 2.198674 4.886595 3.758087 1.371741 0.000000 11 C 1.501078 4.482267 3.664051 2.367352 1.375807 12 O 2.456972 5.383966 4.519593 3.496246 2.288640 13 O 3.582979 4.994440 3.860039 1.203045 2.288361 14 H 4.146914 3.437733 2.182696 4.775756 4.683434 15 H 3.094328 3.885701 2.187208 3.446394 3.063931 16 H 3.435756 2.039023 3.875619 5.210832 5.405428 17 H 4.259361 2.037645 3.146808 5.539332 5.761708 18 H 3.778971 2.247042 2.166972 3.129087 4.236567 19 H 2.823689 3.413574 3.487381 4.641818 4.245344 20 H 2.097924 3.411564 3.976068 2.331655 3.096762 21 H 1.080340 3.623510 4.260265 3.401431 3.193402 22 H 4.526013 1.100608 2.784192 5.065162 5.782123 23 H 3.587099 1.099891 3.432662 4.480699 5.207727 24 H 3.775666 3.456346 1.097409 2.842827 3.374371 25 H 4.527174 2.722472 1.098329 4.285189 4.839337 11 12 13 14 15 11 C 0.000000 12 O 1.204286 0.000000 13 O 3.497339 4.553150 0.000000 14 H 4.012635 4.338967 5.615129 0.000000 15 H 2.485656 2.833444 4.343953 1.765003 0.000000 16 H 4.526760 5.094527 6.216960 3.782917 4.275781 17 H 4.962573 5.488112 6.447952 2.602525 3.752462 18 H 4.501729 5.627293 3.377516 4.216611 4.080024 19 H 3.046817 3.158290 5.784169 2.496548 2.505098 20 H 3.275313 4.387311 3.015954 5.413809 4.582334 21 H 2.345034 2.976999 4.533702 4.668365 3.873031 22 H 5.443672 6.323435 5.669969 3.664236 4.468371 23 H 4.855512 5.805248 5.183285 4.479592 4.749142 24 H 3.631313 4.500507 3.209135 2.847605 2.315033 25 H 4.731790 5.520322 4.745788 2.304015 2.952836 16 17 18 19 20 16 H 0.000000 17 H 1.769848 0.000000 18 H 4.155572 4.027014 0.000000 19 H 2.513448 2.611660 4.809008 0.000000 20 H 4.074851 5.024895 3.008987 4.556703 0.000000 21 H 3.059812 4.269566 4.396644 2.838723 2.404157 22 H 2.727071 2.141333 2.516388 4.164378 4.370885 23 H 2.157445 2.828550 2.567820 4.023481 3.063549 24 H 4.865753 4.231667 2.450181 4.210626 4.160423 25 H 4.229877 3.109587 2.527962 4.100705 4.873421 21 22 23 24 25 21 H 0.000000 22 H 4.719000 0.000000 23 H 3.535625 1.769092 0.000000 24 H 4.706185 3.760526 4.278267 0.000000 25 H 5.198868 2.562242 3.738339 1.768013 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.131862 0.752954 1.403185 2 6 0 -2.589389 0.567774 -0.618388 3 6 0 -1.215334 -1.358222 0.018555 4 6 0 -1.376599 1.277128 0.006497 5 6 0 0.679354 -0.775162 -1.091667 6 6 0 0.630766 0.691547 -1.177660 7 6 0 -2.457973 -0.796770 -0.705993 8 6 0 -1.170434 -0.794829 1.427992 9 6 0 1.725846 -1.119933 -0.034047 10 8 0 2.256533 0.125022 0.189853 11 6 0 1.486500 1.235005 -0.070589 12 8 0 1.806020 2.368859 0.179584 13 8 0 2.247004 -2.162073 0.265381 14 1 0 -1.907640 1.157259 2.068338 15 1 0 -0.166523 1.115870 1.781925 16 1 0 -2.762932 1.003562 -1.613416 17 1 0 -3.458921 0.829659 0.004521 18 1 0 -1.110025 -2.441316 0.020441 19 1 0 -1.344285 2.361541 -0.044737 20 1 0 0.633402 -1.196388 -2.092525 21 1 0 0.257993 1.178144 -2.067267 22 1 0 -3.331547 -1.292008 -0.255496 23 1 0 -2.410676 -1.120136 -1.756211 24 1 0 -0.296611 -1.188432 1.962611 25 1 0 -2.063935 -1.139168 1.965964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1896126 0.7426050 0.5863204 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.8413668446 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006356 -0.001568 0.000195 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.683221100883E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0014 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 -0.002901643 0.016881847 -0.034882249 2 6 -0.054671348 -0.137727737 0.038030395 3 6 -0.011839086 -0.025332130 -0.000840321 4 6 -0.002134072 0.033505068 -0.001142449 5 6 0.061472849 -0.011266760 0.034336861 6 6 0.089274371 -0.002707554 0.051697702 7 6 -0.038094955 0.148583324 -0.019405981 8 6 -0.019802955 -0.024314674 -0.030157158 9 6 0.042389886 -0.048766116 -0.083021422 10 8 -0.079242837 0.021378836 0.101607497 11 6 0.025357035 0.013890105 -0.103086334 12 8 -0.013775804 -0.014844998 0.034370115 13 8 -0.011893252 0.020536519 0.022714139 14 1 0.012103758 -0.004997036 0.009281751 15 1 -0.014184311 -0.001092549 0.005711084 16 1 0.000976208 -0.015726943 -0.014630687 17 1 0.014181253 -0.011807094 0.013114913 18 1 -0.007318669 0.005948943 -0.011529687 19 1 -0.008886104 -0.007078437 -0.010606087 20 1 0.006675488 0.021931070 0.000211447 21 1 -0.006320602 -0.008781379 0.001236506 22 1 0.017125022 0.014011409 0.004489041 23 1 -0.001075546 0.008053075 -0.019711055 24 1 -0.012019601 0.007013691 0.006962260 25 1 0.014604912 0.002709519 0.005249719 ------------------------------------------------------------------- Cartesian Forces: Max 0.148583324 RMS 0.039097994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143895704 RMS 0.017704905 Search for a saddle point. Step number 3 out of a maximum of 150 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 --- -0.02363 -0.00282 0.00018 0.00123 0.00331 Eigenvalues --- 0.01085 0.01324 0.01419 0.01694 0.01883 Eigenvalues --- 0.02163 0.02474 0.02551 0.02759 0.02829 Eigenvalues --- 0.03177 0.03557 0.03576 0.03710 0.03792 Eigenvalues --- 0.03868 0.03926 0.03956 0.04052 0.04200 Eigenvalues --- 0.04430 0.04759 0.05175 0.05906 0.06573 Eigenvalues --- 0.06775 0.07075 0.07550 0.08237 0.08452 Eigenvalues --- 0.09393 0.09610 0.09859 0.11586 0.12339 Eigenvalues --- 0.13895 0.14199 0.16263 0.17333 0.22028 Eigenvalues --- 0.22475 0.24722 0.27535 0.28314 0.29989 Eigenvalues --- 0.34940 0.35867 0.37657 0.37784 0.38065 Eigenvalues --- 0.38088 0.38339 0.38542 0.38851 0.39252 Eigenvalues --- 0.41594 0.41928 0.42171 0.44170 0.50944 Eigenvalues --- 0.64319 0.95013 1.28915 1.30447 Eigenvectors required to have negative eigenvalues: R13 R9 D92 D78 D93 1 -0.61147 -0.55188 0.20914 -0.18945 0.18845 D86 D80 D75 A32 D74 1 -0.11555 0.11495 -0.10615 0.10106 0.09690 RFO step: Lambda0=5.868495206D-02 Lambda=-1.20168530D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04272010 RMS(Int)= 0.00187624 Iteration 2 RMS(Cart)= 0.00243500 RMS(Int)= 0.00061353 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00061353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85679 -0.01442 0.00000 -0.02813 -0.02794 2.82886 R2 2.92617 -0.00330 0.00000 -0.01150 -0.01152 2.91465 R3 2.07674 0.01595 0.00000 0.01540 0.01540 2.09214 R4 2.07615 0.01527 0.00000 0.01393 0.01393 2.09008 R5 2.90583 -0.03569 0.00000 -0.04408 -0.04341 2.86243 R6 2.59583 0.14390 0.00000 0.06859 0.06901 2.66484 R7 2.07879 0.02089 0.00000 0.01388 0.01388 2.09267 R8 2.08100 0.02165 0.00000 0.01600 0.01600 2.09700 R9 4.29363 -0.06782 0.00000 -0.01635 -0.01643 4.27719 R10 2.91799 -0.03624 0.00000 -0.03514 -0.03547 2.88252 R11 2.86961 -0.01280 0.00000 -0.01862 -0.01878 2.85083 R12 2.05641 0.00726 0.00000 0.00709 0.00709 2.06350 R13 4.54111 -0.05974 0.00000 0.21790 0.21776 4.75886 R14 2.05244 0.00731 0.00000 0.00391 0.00391 2.05635 R15 2.77795 -0.00019 0.00000 -0.03261 -0.03287 2.74508 R16 2.88613 -0.00634 0.00000 -0.01371 -0.01401 2.87212 R17 2.05386 0.00514 0.00000 0.00327 0.00327 2.05713 R18 2.83663 0.00201 0.00000 -0.02306 -0.02274 2.81389 R19 2.04155 0.00311 0.00000 -0.00066 -0.00066 2.04089 R20 2.07985 0.02163 0.00000 0.01540 0.01540 2.09525 R21 2.07849 0.02072 0.00000 0.01304 0.01304 2.09154 R22 2.07380 0.01545 0.00000 0.01377 0.01377 2.08758 R23 2.07554 0.01565 0.00000 0.01395 0.01395 2.08950 R24 2.59221 0.02220 0.00000 0.01466 0.01430 2.60651 R25 2.27343 0.02571 0.00000 0.01016 0.01016 2.28359 R26 2.59990 0.02409 0.00000 0.02199 0.02218 2.62208 R27 2.27577 0.03049 0.00000 0.01154 0.01154 2.28731 A1 1.93622 0.00839 0.00000 0.00805 0.00820 1.94443 A2 1.89372 -0.00312 0.00000 -0.00227 -0.00224 1.89149 A3 1.92432 -0.00164 0.00000 0.00078 0.00066 1.92497 A4 1.91820 0.00161 0.00000 -0.00340 -0.00349 1.91471 A5 1.92469 -0.00752 0.00000 -0.00262 -0.00265 1.92204 A6 1.86511 0.00211 0.00000 -0.00091 -0.00090 1.86421 A7 1.99184 -0.01396 0.00000 -0.00392 -0.00360 1.98824 A8 1.88521 0.00229 0.00000 0.00737 0.00725 1.89245 A9 1.85792 0.00071 0.00000 0.00099 0.00090 1.85882 A10 1.92936 0.00913 0.00000 -0.00038 -0.00049 1.92887 A11 1.92608 0.00567 0.00000 -0.00164 -0.00170 1.92437 A12 1.86803 -0.00372 0.00000 -0.00218 -0.00214 1.86588 A13 1.92676 -0.00373 0.00000 0.00146 0.00115 1.92791 A14 1.91099 -0.01318 0.00000 -0.01095 -0.01028 1.90071 A15 1.74727 0.00211 0.00000 -0.03086 -0.03097 1.71631 A16 1.90118 0.01417 0.00000 0.02507 0.02431 1.92549 A17 2.02705 -0.00686 0.00000 0.00188 0.00202 2.02907 A18 1.94421 0.00499 0.00000 0.00773 0.00731 1.95152 A19 1.92109 0.01142 0.00000 0.03472 0.03299 1.95408 A20 1.80857 -0.01284 0.00000 -0.03758 -0.03728 1.77129 A21 1.96596 0.00593 0.00000 0.02524 0.02346 1.98942 A22 1.92428 -0.00113 0.00000 -0.04469 -0.04400 1.88028 A23 2.05430 -0.00775 0.00000 0.02313 0.02099 2.07529 A24 1.76726 0.00201 0.00000 -0.01876 -0.01807 1.74919 A25 1.83077 0.00871 0.00000 0.01503 0.01437 1.84515 A26 1.74679 -0.00357 0.00000 -0.02414 -0.02425 1.72253 A27 1.89152 -0.00975 0.00000 -0.03176 -0.03166 1.85987 A28 1.86334 -0.00815 0.00000 -0.00377 -0.00316 1.86018 A29 1.90861 0.01417 0.00000 0.03428 0.03404 1.94265 A30 2.18851 -0.00097 0.00000 0.00689 0.00565 2.19416 A31 1.81514 0.00690 0.00000 -0.01556 -0.01636 1.79877 A32 1.59536 0.00020 0.00000 -0.05308 -0.05268 1.54268 A33 1.57858 -0.00430 0.00000 -0.04540 -0.04456 1.53401 A34 1.87469 -0.00535 0.00000 0.00351 0.00217 1.87687 A35 2.10478 0.00987 0.00000 0.02519 0.02288 2.12766 A36 2.26653 -0.00524 0.00000 0.00559 0.00128 2.26780 A37 1.99134 -0.01585 0.00000 -0.00013 -0.00082 1.99052 A38 1.92298 0.00639 0.00000 -0.00525 -0.00503 1.91794 A39 1.93591 0.00935 0.00000 0.00321 0.00336 1.93928 A40 1.85779 0.00158 0.00000 -0.00125 -0.00107 1.85672 A41 1.88234 0.00270 0.00000 0.00492 0.00516 1.88750 A42 1.86782 -0.00398 0.00000 -0.00165 -0.00174 1.86607 A43 1.93555 0.00965 0.00000 0.01096 0.01081 1.94636 A44 1.92461 -0.00678 0.00000 -0.00458 -0.00444 1.92017 A45 1.91929 0.00003 0.00000 -0.00513 -0.00519 1.91410 A46 1.92052 -0.00284 0.00000 -0.00211 -0.00198 1.91854 A47 1.89046 -0.00266 0.00000 -0.00119 -0.00121 1.88926 A48 1.87203 0.00241 0.00000 0.00175 0.00171 1.87374 A49 1.74491 0.04399 0.00000 0.03500 0.03470 1.77961 A50 2.29793 0.00573 0.00000 0.01411 0.01374 2.31168 A51 2.18703 -0.04373 0.00000 -0.03479 -0.03519 2.15185 A52 2.07692 -0.06027 0.00000 -0.05797 -0.05768 2.01924 A53 1.73817 0.03923 0.00000 0.03373 0.03419 1.77236 A54 2.27225 0.01563 0.00000 0.03093 0.03007 2.30232 A55 2.17947 -0.04438 0.00000 -0.04048 -0.04203 2.13744 D1 0.82250 0.00443 0.00000 -0.04459 -0.04506 0.77743 D2 -1.23507 0.00736 0.00000 0.01149 0.01151 -1.22357 D3 -3.13024 0.00939 0.00000 0.04274 0.04311 -3.08714 D4 -1.28631 -0.00073 0.00000 -0.04389 -0.04437 -1.33068 D5 2.93931 0.00220 0.00000 0.01220 0.01220 2.95150 D6 1.04413 0.00423 0.00000 0.04344 0.04380 1.08793 D7 2.95981 -0.00054 0.00000 -0.04190 -0.04236 2.91746 D8 0.90225 0.00239 0.00000 0.01418 0.01421 0.91646 D9 -0.99292 0.00442 0.00000 0.04542 0.04581 -0.94711 D10 0.16181 0.00069 0.00000 0.02992 0.02971 0.19152 D11 2.29359 -0.00101 0.00000 0.03153 0.03146 2.32505 D12 -1.92869 -0.00216 0.00000 0.02775 0.02772 -1.90098 D13 2.25610 0.00321 0.00000 0.03001 0.02988 2.28597 D14 -1.89531 0.00151 0.00000 0.03162 0.03162 -1.86368 D15 0.16560 0.00035 0.00000 0.02784 0.02788 0.19348 D16 -1.97529 0.00224 0.00000 0.02525 0.02510 -1.95019 D17 0.15649 0.00054 0.00000 0.02686 0.02685 0.18334 D18 2.21739 -0.00061 0.00000 0.02308 0.02311 2.24050 D19 -1.03008 0.01116 0.00000 0.02777 0.02827 -1.00181 D20 0.95454 0.00149 0.00000 -0.02300 -0.02330 0.93124 D21 2.96844 -0.00183 0.00000 -0.06610 -0.06647 2.90198 D22 3.09998 0.00720 0.00000 0.02541 0.02594 3.12592 D23 -1.19858 -0.00246 0.00000 -0.02537 -0.02563 -1.22422 D24 0.81532 -0.00579 0.00000 -0.06847 -0.06880 0.74652 D25 1.09889 0.01006 0.00000 0.02394 0.02451 1.12340 D26 3.08351 0.00039 0.00000 -0.02683 -0.02706 3.05645 D27 -1.18577 -0.00293 0.00000 -0.06993 -0.07023 -1.25600 D28 0.14402 -0.00027 0.00000 0.01964 0.01969 0.16371 D29 2.23233 -0.00435 0.00000 0.01415 0.01414 2.24648 D30 -1.98590 0.00059 0.00000 0.01079 0.01089 -1.97500 D31 2.27305 -0.00038 0.00000 0.02620 0.02622 2.29928 D32 -1.92182 -0.00446 0.00000 0.02070 0.02068 -1.90114 D33 0.14314 0.00047 0.00000 0.01735 0.01743 0.16057 D34 -1.94705 0.00423 0.00000 0.02224 0.02221 -1.92483 D35 0.14127 0.00015 0.00000 0.01675 0.01667 0.15793 D36 2.20622 0.00508 0.00000 0.01339 0.01342 2.21964 D37 0.97754 0.01570 0.00000 -0.02164 -0.02252 0.95502 D38 2.90633 0.00822 0.00000 -0.02981 -0.03048 2.87585 D39 -1.05973 -0.00049 0.00000 -0.05396 -0.05386 -1.11359 D40 -1.11541 0.00886 0.00000 -0.04659 -0.04674 -1.16215 D41 0.81339 0.00138 0.00000 -0.05476 -0.05470 0.75869 D42 3.13051 -0.00733 0.00000 -0.07892 -0.07807 3.05243 D43 3.12326 0.00724 0.00000 -0.03604 -0.03659 3.08667 D44 -1.23113 -0.00024 0.00000 -0.04420 -0.04455 -1.27568 D45 1.08599 -0.00896 0.00000 -0.06836 -0.06793 1.01806 D46 -1.22968 -0.00116 0.00000 -0.05306 -0.05316 -1.28284 D47 2.92885 -0.00045 0.00000 -0.04548 -0.04557 2.88327 D48 0.92941 0.00209 0.00000 -0.04530 -0.04547 0.88394 D49 0.86916 -0.01074 0.00000 -0.04983 -0.04961 0.81955 D50 -1.25550 -0.01003 0.00000 -0.04225 -0.04202 -1.29752 D51 3.02825 -0.00749 0.00000 -0.04206 -0.04192 2.98633 D52 3.08087 0.00294 0.00000 -0.01600 -0.01597 3.06490 D53 0.95620 0.00365 0.00000 -0.00842 -0.00837 0.94783 D54 -1.04323 0.00619 0.00000 -0.00823 -0.00827 -1.05151 D55 1.09405 -0.00567 0.00000 0.02600 0.02598 1.12004 D56 -1.04011 -0.00165 0.00000 0.02585 0.02568 -1.01443 D57 -3.08148 -0.00143 0.00000 0.02562 0.02543 -3.05605 D58 -1.01449 -0.00180 0.00000 0.01543 0.01589 -0.99860 D59 3.13453 0.00221 0.00000 0.01528 0.01558 -3.13307 D60 1.09316 0.00244 0.00000 0.01505 0.01533 1.10850 D61 3.01038 -0.00774 0.00000 -0.01274 -0.01261 2.99777 D62 0.87622 -0.00373 0.00000 -0.01288 -0.01291 0.86330 D63 -1.16515 -0.00350 0.00000 -0.01312 -0.01317 -1.17832 D64 1.05839 -0.00712 0.00000 -0.04528 -0.04442 1.01398 D65 -0.83246 -0.00237 0.00000 -0.03285 -0.03211 -0.86457 D66 -3.09951 0.00303 0.00000 -0.03507 -0.03511 -3.13462 D67 -0.99696 -0.01289 0.00000 -0.04431 -0.04421 -1.04117 D68 -2.88781 -0.00814 0.00000 -0.03189 -0.03191 -2.91971 D69 1.12832 -0.00274 0.00000 -0.03411 -0.03491 1.09342 D70 3.09832 -0.00437 0.00000 -0.03787 -0.03764 3.06068 D71 1.20747 0.00037 0.00000 -0.02544 -0.02534 1.18213 D72 -1.05959 0.00577 0.00000 -0.02766 -0.02834 -1.08792 D73 0.03763 0.00095 0.00000 0.04232 0.04195 0.07958 D74 1.71334 0.00201 0.00000 -0.01963 -0.01989 1.69344 D75 -1.69055 -0.00166 0.00000 0.09856 0.09919 -1.59136 D76 -1.80585 0.00445 0.00000 0.06453 0.06440 -1.74146 D77 -0.13015 0.00551 0.00000 0.00258 0.00255 -0.12760 D78 2.74915 0.00185 0.00000 0.12077 0.12164 2.87079 D79 2.06314 0.00082 0.00000 0.02939 0.02911 2.09224 D80 -2.54434 0.00188 0.00000 -0.03256 -0.03274 -2.57708 D81 0.33496 -0.00179 0.00000 0.08564 0.08635 0.42130 D82 -2.04807 -0.00655 0.00000 -0.00410 -0.00315 -2.05122 D83 1.43572 -0.01769 0.00000 -0.04185 -0.04168 1.39404 D84 -0.14495 -0.00083 0.00000 0.00192 0.00241 -0.14254 D85 -2.94435 -0.01197 0.00000 -0.03582 -0.03611 -2.98046 D86 2.11849 0.01092 0.00000 0.05810 0.05891 2.17740 D87 -0.68091 -0.00022 0.00000 0.02036 0.02039 -0.66053 D88 2.18336 0.00304 0.00000 -0.03707 -0.03801 2.14536 D89 -1.40503 0.01539 0.00000 0.00537 0.00528 -1.39975 D90 0.34818 -0.00370 0.00000 -0.00346 -0.00388 0.34430 D91 3.04298 0.00865 0.00000 0.03898 0.03940 3.08238 D92 -2.49837 -0.00266 0.00000 -0.14036 -0.14025 -2.63862 D93 0.19643 0.00969 0.00000 -0.09793 -0.09696 0.09946 D94 0.43632 -0.02657 0.00000 -0.03058 -0.02946 0.40686 D95 -3.01751 -0.00483 0.00000 0.01564 0.01565 -3.00186 D96 -0.51565 0.02972 0.00000 0.03196 0.03054 -0.48511 D97 3.03999 -0.00100 0.00000 -0.03084 -0.02986 3.01013 Item Value Threshold Converged? Maximum Force 0.143896 0.000450 NO RMS Force 0.017705 0.000300 NO Maximum Displacement 0.246187 0.001800 NO RMS Displacement 0.043008 0.001200 NO Predicted change in Energy=-2.284156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022859 -0.492349 2.145892 2 6 0 3.380559 -0.891662 0.089567 3 6 0 2.343701 1.318407 0.419656 4 6 0 2.154642 -1.289191 0.885501 5 6 0 0.315874 0.904828 -0.496763 6 6 0 0.126331 -0.532190 -0.400830 7 6 0 3.417734 0.474247 -0.259002 8 6 0 2.286306 1.006416 1.894522 9 6 0 -0.554954 1.530046 0.580616 10 8 0 -1.274170 0.443568 1.033149 11 6 0 -0.691522 -0.796691 0.815069 12 8 0 -1.147099 -1.818742 1.276488 13 8 0 -0.861024 2.674344 0.819756 14 1 0 2.752232 -0.881166 2.882460 15 1 0 1.017906 -0.633554 2.585678 16 1 0 3.429686 -1.525141 -0.817413 17 1 0 4.260038 -1.152994 0.713763 18 1 0 2.385184 2.393609 0.233673 19 1 0 1.924590 -2.346114 1.004283 20 1 0 0.372721 1.227865 -1.534760 21 1 0 0.427896 -1.201834 -1.192675 22 1 0 4.392608 0.912419 0.035914 23 1 0 3.321829 0.609173 -1.353346 24 1 0 1.500847 1.614660 2.377688 25 1 0 3.252701 1.295514 2.347405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.496252 0.000000 3 C 2.522235 2.463420 0.000000 4 C 1.496967 1.514731 2.655621 0.000000 5 C 3.442314 3.600479 2.263394 3.178906 0.000000 6 C 3.175563 3.310545 3.002438 2.518282 1.452636 7 C 2.943382 1.410174 1.525362 2.452550 3.140615 8 C 1.542364 2.838653 1.508596 2.511029 3.100187 9 C 3.631156 4.646941 2.910825 3.922112 1.519863 10 O 3.603406 4.933526 3.772360 3.844607 2.254247 11 C 3.038351 4.137295 3.720560 2.889320 2.372955 12 O 3.544547 4.771576 4.770906 3.366718 3.564063 13 O 4.483678 5.589329 3.502700 4.980781 2.499900 14 H 1.107111 2.862719 3.327225 2.124016 4.532633 15 H 1.106020 3.446639 3.203051 2.147704 3.515808 16 H 3.439040 1.107394 3.285645 2.140403 3.962750 17 H 2.737228 1.109684 3.141126 2.116774 4.610470 18 H 3.480893 3.435774 1.091957 3.747138 2.651801 19 H 2.179305 2.252106 3.734455 1.088173 3.925523 20 H 4.385122 4.022178 2.777174 3.920265 1.088587 21 H 3.767400 3.233971 3.552679 2.703349 2.221456 22 H 3.470028 2.069258 2.123701 3.252287 4.111394 23 H 3.891702 2.082775 2.145526 3.158884 3.139572 24 H 2.183051 3.879493 2.152222 3.329628 3.189121 25 H 2.179352 3.146096 2.131437 3.166006 4.106931 6 7 8 9 10 6 C 0.000000 7 C 3.444759 0.000000 8 C 3.507340 2.490180 0.000000 9 C 2.383317 4.195464 3.173846 0.000000 10 O 2.229305 4.866678 3.706177 1.379308 0.000000 11 C 1.489045 4.433384 3.644705 2.342503 1.387545 12 O 2.467840 5.334156 4.489070 3.471203 2.278905 13 O 3.570233 4.930711 3.720590 1.208423 2.278725 14 H 4.218665 3.485516 2.180843 4.695733 4.624584 15 H 3.118398 3.883117 2.185414 3.342951 2.970547 16 H 3.474427 2.075938 3.882098 5.212102 5.424633 17 H 4.326112 2.074527 3.154816 5.513672 5.768749 18 H 3.750375 2.234466 2.166218 3.083914 4.222877 19 H 2.915201 3.432172 3.487523 4.620849 4.244434 20 H 2.108151 3.386385 3.933296 2.329530 3.149845 21 H 1.079992 3.552481 4.226208 3.402017 3.249410 22 H 4.525346 1.108760 2.810652 5.015629 5.772925 23 H 3.524373 1.106794 3.432019 4.429183 5.181311 24 H 3.770732 3.453568 1.104697 2.731840 3.298479 25 H 4.546151 2.737713 1.105713 4.204140 4.790161 11 12 13 14 15 11 C 0.000000 12 O 1.210391 0.000000 13 O 3.475175 4.525292 0.000000 14 H 4.017547 4.320066 5.472844 0.000000 15 H 2.466539 2.793903 4.194168 1.776873 0.000000 16 H 4.492214 5.041585 6.223037 3.816112 4.265283 17 H 4.965396 5.476952 6.394140 2.655300 3.779590 18 H 4.470141 5.595390 3.310615 4.227878 4.070023 19 H 3.046400 3.128496 5.744449 2.521629 2.501149 20 H 3.279197 4.415290 3.026247 5.442602 4.567182 21 H 2.334153 2.992983 4.553674 4.702349 3.866135 22 H 5.420010 6.299731 5.596377 3.743075 4.503326 23 H 4.773412 5.725567 5.146219 4.526324 4.729518 24 H 3.614260 4.473534 3.021344 2.837236 2.308887 25 H 4.720410 5.495789 4.599742 2.296670 2.961822 16 17 18 19 20 16 H 0.000000 17 H 1.781145 0.000000 18 H 4.189555 4.040292 0.000000 19 H 2.501576 2.638608 4.823998 0.000000 20 H 4.175962 5.082871 2.921698 4.650630 0.000000 21 H 3.042382 4.280444 4.335050 2.894148 2.454283 22 H 2.756281 2.177840 2.502555 4.200820 4.327356 23 H 2.203214 2.873745 2.565180 4.030436 3.018763 24 H 4.877237 4.247551 2.446551 4.213494 4.090174 25 H 4.243052 3.111062 2.535007 4.102354 4.834260 21 22 23 24 25 21 H 0.000000 22 H 4.658157 0.000000 23 H 3.417661 1.780047 0.000000 24 H 4.672403 3.786731 4.271721 0.000000 25 H 5.171889 2.605598 3.764493 1.780945 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.088501 0.698863 1.431279 2 6 0 -2.594858 0.610665 -0.557285 3 6 0 -1.203977 -1.353168 -0.030742 4 6 0 -1.409148 1.291548 0.094559 5 6 0 0.683076 -0.763260 -1.132554 6 6 0 0.646019 0.685717 -1.228696 7 6 0 -2.431694 -0.779251 -0.730784 8 6 0 -1.122352 -0.842478 1.386437 9 6 0 1.695783 -1.100379 -0.050538 10 8 0 2.254828 0.132898 0.212111 11 6 0 1.471855 1.230482 -0.115826 12 8 0 1.781676 2.361944 0.182256 13 8 0 2.191854 -2.143022 0.305967 14 1 0 -1.832216 1.067418 2.163912 15 1 0 -0.097878 1.047815 1.777948 16 1 0 -2.790097 1.102916 -1.529854 17 1 0 -3.471963 0.816672 0.090516 18 1 0 -1.083110 -2.437344 -0.078951 19 1 0 -1.344590 2.377406 0.065159 20 1 0 0.625880 -1.226505 -2.115994 21 1 0 0.201964 1.190524 -2.073899 22 1 0 -3.308162 -1.316676 -0.315662 23 1 0 -2.371090 -1.042635 -1.804072 24 1 0 -0.226618 -1.255027 1.884251 25 1 0 -2.006194 -1.211570 1.938883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1881605 0.7514740 0.5949743 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.4948293343 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007980 -0.002683 -0.000303 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.453472452769E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0009 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 -0.002964137 0.012673658 -0.025412595 2 6 -0.038837442 -0.096024620 0.026505925 3 6 -0.014267880 -0.017392505 -0.001511306 4 6 -0.001658890 0.026352869 0.000042875 5 6 0.053223466 -0.010588280 0.028594787 6 6 0.075346338 -0.003156071 0.046978580 7 6 -0.031359158 0.103348143 -0.016709350 8 6 -0.016260013 -0.018007985 -0.021930939 9 6 0.024370249 -0.033525951 -0.072436626 10 8 -0.050646071 0.014027790 0.085408534 11 6 0.008690450 0.010393420 -0.085645846 12 8 -0.006959763 -0.009252056 0.026725881 13 8 -0.006375812 0.012449590 0.019259130 14 1 0.008312464 -0.003111543 0.007283217 15 1 -0.010203977 -0.001065913 0.004124126 16 1 0.001375752 -0.010767754 -0.010101723 17 1 0.010492796 -0.007502788 0.008994349 18 1 -0.007099006 0.003909986 -0.010366836 19 1 -0.008910403 -0.005239651 -0.010445117 20 1 0.006689744 0.019685666 0.002602858 21 1 -0.005897140 -0.008249874 0.000834020 22 1 0.012239357 0.009476706 0.002073227 23 1 -0.001005822 0.004413268 -0.013876580 24 1 -0.008605155 0.005092814 0.004985939 25 1 0.010310056 0.002061080 0.004023470 ------------------------------------------------------------------- Cartesian Forces: Max 0.103348143 RMS 0.029763184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099939778 RMS 0.013308325 Search for a saddle point. Step number 4 out of a maximum of 150 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 --- -0.02603 -0.00161 0.00019 0.00124 0.00330 Eigenvalues --- 0.01083 0.01365 0.01420 0.01691 0.01875 Eigenvalues --- 0.02159 0.02469 0.02546 0.02751 0.02812 Eigenvalues --- 0.03164 0.03557 0.03576 0.03701 0.03771 Eigenvalues --- 0.03864 0.03879 0.03956 0.04077 0.04185 Eigenvalues --- 0.04417 0.04714 0.05147 0.05907 0.06568 Eigenvalues --- 0.06773 0.07073 0.07547 0.08227 0.08450 Eigenvalues --- 0.09385 0.09607 0.09734 0.11579 0.12296 Eigenvalues --- 0.13747 0.14124 0.16225 0.17273 0.21987 Eigenvalues --- 0.22439 0.24707 0.27515 0.28291 0.29976 Eigenvalues --- 0.34942 0.35805 0.37657 0.37784 0.38065 Eigenvalues --- 0.38087 0.38339 0.38541 0.38834 0.39259 Eigenvalues --- 0.41592 0.41927 0.42169 0.44161 0.50839 Eigenvalues --- 0.64229 0.94595 1.28911 1.30437 Eigenvectors required to have negative eigenvalues: R13 R9 D92 D78 D93 1 0.63488 0.53995 -0.19746 0.18082 -0.17420 D80 D86 D74 A32 D75 1 -0.11534 0.11497 -0.09904 -0.09844 0.09817 RFO step: Lambda0=4.823730651D-02 Lambda=-8.74428902D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.04175275 RMS(Int)= 0.00262126 Iteration 2 RMS(Cart)= 0.00405414 RMS(Int)= 0.00056885 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00056884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82886 -0.00921 0.00000 -0.02261 -0.02234 2.80652 R2 2.91465 -0.00274 0.00000 -0.00821 -0.00821 2.90644 R3 2.09214 0.01141 0.00000 0.01257 0.01257 2.10470 R4 2.09008 0.01105 0.00000 0.01147 0.01147 2.10154 R5 2.86243 -0.02482 0.00000 -0.03279 -0.03209 2.83033 R6 2.66484 0.09994 0.00000 0.05884 0.05932 2.72416 R7 2.09267 0.01449 0.00000 0.01018 0.01018 2.10285 R8 2.09700 0.01514 0.00000 0.01248 0.01248 2.10948 R9 4.27719 -0.06051 0.00000 -0.04935 -0.04939 4.22781 R10 2.88252 -0.02546 0.00000 -0.02406 -0.02438 2.85813 R11 2.85083 -0.00889 0.00000 -0.01416 -0.01436 2.83647 R12 2.06350 0.00535 0.00000 0.00586 0.00586 2.06936 R13 4.75886 -0.05079 0.00000 0.23382 0.23361 4.99247 R14 2.05635 0.00583 0.00000 0.00318 0.00318 2.05952 R15 2.74508 -0.00102 0.00000 -0.02840 -0.02866 2.71642 R16 2.87212 -0.00699 0.00000 -0.01143 -0.01168 2.86044 R17 2.05713 0.00371 0.00000 0.00251 0.00251 2.05964 R18 2.81389 -0.00053 0.00000 -0.02096 -0.02066 2.79322 R19 2.04089 0.00286 0.00000 0.00031 0.00031 2.04120 R20 2.09525 0.01506 0.00000 0.01158 0.01158 2.10683 R21 2.09154 0.01435 0.00000 0.00950 0.00950 2.10103 R22 2.08758 0.01110 0.00000 0.01116 0.01116 2.09874 R23 2.08950 0.01120 0.00000 0.01106 0.01106 2.10056 R24 2.60651 0.01756 0.00000 0.01132 0.01091 2.61742 R25 2.28359 0.01722 0.00000 0.00757 0.00757 2.29116 R26 2.62208 0.01873 0.00000 0.02023 0.02039 2.64247 R27 2.28731 0.02062 0.00000 0.00881 0.00881 2.29612 A1 1.94443 0.00573 0.00000 0.00729 0.00761 1.95204 A2 1.89149 -0.00207 0.00000 -0.00222 -0.00221 1.88927 A3 1.92497 -0.00100 0.00000 0.00053 0.00033 1.92531 A4 1.91471 0.00117 0.00000 -0.00260 -0.00276 1.91195 A5 1.92204 -0.00524 0.00000 -0.00180 -0.00185 1.92019 A6 1.86421 0.00128 0.00000 -0.00163 -0.00159 1.86263 A7 1.98824 -0.01004 0.00000 -0.00395 -0.00345 1.98479 A8 1.89245 0.00223 0.00000 0.00847 0.00825 1.90071 A9 1.85882 0.00078 0.00000 0.00110 0.00099 1.85980 A10 1.92887 0.00621 0.00000 -0.00140 -0.00153 1.92734 A11 1.92437 0.00367 0.00000 -0.00282 -0.00297 1.92140 A12 1.86588 -0.00270 0.00000 -0.00104 -0.00098 1.86491 A13 1.92791 -0.00473 0.00000 0.00296 0.00270 1.93061 A14 1.90071 -0.00893 0.00000 -0.00265 -0.00197 1.89874 A15 1.71631 0.00106 0.00000 -0.03446 -0.03468 1.68163 A16 1.92549 0.01145 0.00000 0.02153 0.02059 1.94609 A17 2.02907 -0.00465 0.00000 -0.00044 -0.00023 2.02884 A18 1.95152 0.00338 0.00000 0.00673 0.00656 1.95808 A19 1.95408 0.00930 0.00000 0.03342 0.03136 1.98544 A20 1.77129 -0.00920 0.00000 -0.04106 -0.04061 1.73068 A21 1.98942 0.00406 0.00000 0.02377 0.02185 2.01126 A22 1.88028 -0.00250 0.00000 -0.04812 -0.04739 1.83289 A23 2.07529 -0.00577 0.00000 0.02030 0.01801 2.09330 A24 1.74919 0.00126 0.00000 -0.01627 -0.01567 1.73352 A25 1.84515 0.00704 0.00000 0.01657 0.01598 1.86113 A26 1.72253 -0.00189 0.00000 -0.02131 -0.02157 1.70097 A27 1.85987 -0.00915 0.00000 -0.03311 -0.03306 1.82681 A28 1.86018 -0.00663 0.00000 -0.00339 -0.00273 1.85745 A29 1.94265 0.01210 0.00000 0.03446 0.03426 1.97691 A30 2.19416 -0.00155 0.00000 0.00157 0.00042 2.19458 A31 1.79877 0.00481 0.00000 -0.01966 -0.02040 1.77837 A32 1.54268 0.00067 0.00000 -0.04698 -0.04670 1.49598 A33 1.53401 -0.00295 0.00000 -0.03619 -0.03574 1.49827 A34 1.87687 -0.00355 0.00000 0.00291 0.00179 1.87866 A35 2.12766 0.00785 0.00000 0.02036 0.01835 2.14600 A36 2.26780 -0.00471 0.00000 -0.00679 -0.00992 2.25788 A37 1.99052 -0.01118 0.00000 0.00131 0.00074 1.99126 A38 1.91794 0.00406 0.00000 -0.00766 -0.00750 1.91044 A39 1.93928 0.00616 0.00000 0.00116 0.00130 1.94057 A40 1.85672 0.00165 0.00000 0.00108 0.00119 1.85791 A41 1.88750 0.00232 0.00000 0.00440 0.00463 1.89212 A42 1.86607 -0.00282 0.00000 -0.00026 -0.00035 1.86572 A43 1.94636 0.00679 0.00000 0.01009 0.01000 1.95636 A44 1.92017 -0.00454 0.00000 -0.00344 -0.00332 1.91685 A45 1.91410 -0.00029 0.00000 -0.00565 -0.00574 1.90836 A46 1.91854 -0.00200 0.00000 -0.00227 -0.00215 1.91639 A47 1.88926 -0.00170 0.00000 -0.00023 -0.00028 1.88897 A48 1.87374 0.00160 0.00000 0.00119 0.00116 1.87490 A49 1.77961 0.03383 0.00000 0.02998 0.02956 1.80917 A50 2.31168 0.00399 0.00000 0.00978 0.00933 2.32101 A51 2.15185 -0.03350 0.00000 -0.02569 -0.02613 2.12572 A52 2.01924 -0.04499 0.00000 -0.04694 -0.04669 1.97255 A53 1.77236 0.02974 0.00000 0.02833 0.02858 1.80094 A54 2.30232 0.01181 0.00000 0.02611 0.02527 2.32759 A55 2.13744 -0.03414 0.00000 -0.03306 -0.03443 2.10300 D1 0.77743 0.00179 0.00000 -0.04648 -0.04700 0.73043 D2 -1.22357 0.00581 0.00000 0.01739 0.01736 -1.20620 D3 -3.08714 0.00780 0.00000 0.04943 0.04978 -3.03735 D4 -1.33068 -0.00186 0.00000 -0.04632 -0.04685 -1.37753 D5 2.95150 0.00216 0.00000 0.01755 0.01752 2.96902 D6 1.08793 0.00415 0.00000 0.04959 0.04994 1.13787 D7 2.91746 -0.00164 0.00000 -0.04337 -0.04384 2.87361 D8 0.91646 0.00237 0.00000 0.02050 0.02052 0.93698 D9 -0.94711 0.00436 0.00000 0.05254 0.05294 -0.89417 D10 0.19152 0.00053 0.00000 0.03024 0.02999 0.22151 D11 2.32505 -0.00055 0.00000 0.03181 0.03174 2.35679 D12 -1.90098 -0.00149 0.00000 0.02782 0.02777 -1.87321 D13 2.28597 0.00238 0.00000 0.03042 0.03026 2.31624 D14 -1.86368 0.00129 0.00000 0.03199 0.03201 -1.83167 D15 0.19348 0.00036 0.00000 0.02799 0.02804 0.22152 D16 -1.95019 0.00154 0.00000 0.02581 0.02561 -1.92458 D17 0.18334 0.00046 0.00000 0.02738 0.02736 0.21070 D18 2.24050 -0.00048 0.00000 0.02339 0.02339 2.26389 D19 -1.00181 0.00906 0.00000 0.03176 0.03225 -0.96956 D20 0.93124 0.00137 0.00000 -0.02699 -0.02722 0.90401 D21 2.90198 -0.00220 0.00000 -0.07141 -0.07168 2.83030 D22 3.12592 0.00631 0.00000 0.02995 0.03043 -3.12684 D23 -1.22422 -0.00139 0.00000 -0.02881 -0.02905 -1.25327 D24 0.74652 -0.00496 0.00000 -0.07322 -0.07350 0.67302 D25 1.12340 0.00797 0.00000 0.02653 0.02707 1.15047 D26 3.05645 0.00028 0.00000 -0.03223 -0.03241 3.02404 D27 -1.25600 -0.00329 0.00000 -0.07664 -0.07686 -1.33286 D28 0.16371 -0.00046 0.00000 0.01468 0.01481 0.17851 D29 2.24648 -0.00289 0.00000 0.01144 0.01147 2.25794 D30 -1.97500 -0.00001 0.00000 0.00699 0.00711 -1.96789 D31 2.29928 -0.00008 0.00000 0.02186 0.02196 2.32124 D32 -1.90114 -0.00250 0.00000 0.01862 0.01862 -1.88252 D33 0.16057 0.00037 0.00000 0.01417 0.01426 0.17483 D34 -1.92483 0.00269 0.00000 0.01797 0.01799 -1.90685 D35 0.15793 0.00027 0.00000 0.01473 0.01465 0.17258 D36 2.21964 0.00314 0.00000 0.01028 0.01029 2.22993 D37 0.95502 0.01189 0.00000 -0.01563 -0.01653 0.93848 D38 2.87585 0.00598 0.00000 -0.02244 -0.02314 2.85272 D39 -1.11359 -0.00106 0.00000 -0.04742 -0.04740 -1.16099 D40 -1.16215 0.00646 0.00000 -0.04243 -0.04257 -1.20472 D41 0.75869 0.00054 0.00000 -0.04924 -0.04918 0.70951 D42 3.05243 -0.00650 0.00000 -0.07422 -0.07344 2.97899 D43 3.08667 0.00522 0.00000 -0.03329 -0.03377 3.05289 D44 -1.27568 -0.00070 0.00000 -0.04010 -0.04038 -1.31606 D45 1.01806 -0.00774 0.00000 -0.06508 -0.06464 0.95342 D46 -1.28284 -0.00145 0.00000 -0.05843 -0.05862 -1.34146 D47 2.88327 -0.00082 0.00000 -0.05036 -0.05048 2.83279 D48 0.88394 0.00051 0.00000 -0.05266 -0.05286 0.83108 D49 0.81955 -0.00823 0.00000 -0.04582 -0.04561 0.77394 D50 -1.29752 -0.00761 0.00000 -0.03775 -0.03748 -1.33499 D51 2.98633 -0.00627 0.00000 -0.04005 -0.03986 2.94648 D52 3.06490 0.00313 0.00000 -0.01672 -0.01677 3.04813 D53 0.94783 0.00375 0.00000 -0.00865 -0.00863 0.93920 D54 -1.05151 0.00509 0.00000 -0.01095 -0.01101 -1.06252 D55 1.12004 -0.00406 0.00000 0.03167 0.03178 1.15182 D56 -1.01443 -0.00151 0.00000 0.03078 0.03071 -0.98372 D57 -3.05605 -0.00134 0.00000 0.03075 0.03067 -3.02538 D58 -0.99860 0.00036 0.00000 0.01622 0.01656 -0.98204 D59 -3.13307 0.00292 0.00000 0.01533 0.01549 -3.11758 D60 1.10850 0.00308 0.00000 0.01530 0.01545 1.12394 D61 2.99777 -0.00589 0.00000 -0.00718 -0.00700 2.99077 D62 0.86330 -0.00333 0.00000 -0.00807 -0.00807 0.85523 D63 -1.17832 -0.00317 0.00000 -0.00810 -0.00812 -1.18643 D64 1.01398 -0.00464 0.00000 -0.03718 -0.03618 0.97780 D65 -0.86457 -0.00136 0.00000 -0.02828 -0.02763 -0.89220 D66 -3.13462 0.00322 0.00000 -0.02729 -0.02703 3.12154 D67 -1.04117 -0.00978 0.00000 -0.03633 -0.03632 -1.07749 D68 -2.91971 -0.00650 0.00000 -0.02743 -0.02777 -2.94748 D69 1.09342 -0.00192 0.00000 -0.02644 -0.02717 1.06625 D70 3.06068 -0.00275 0.00000 -0.02971 -0.02944 3.03124 D71 1.18213 0.00054 0.00000 -0.02081 -0.02088 1.16125 D72 -1.08792 0.00511 0.00000 -0.01982 -0.02028 -1.10821 D73 0.07958 0.00125 0.00000 0.03443 0.03404 0.11362 D74 1.69344 0.00266 0.00000 -0.02188 -0.02221 1.67123 D75 -1.59136 -0.00062 0.00000 0.08513 0.08587 -1.50549 D76 -1.74146 0.00310 0.00000 0.05296 0.05292 -1.68854 D77 -0.12760 0.00452 0.00000 -0.00335 -0.00333 -0.13093 D78 2.87079 0.00124 0.00000 0.10366 0.10475 2.97554 D79 2.09224 0.00040 0.00000 0.02173 0.02140 2.11364 D80 -2.57708 0.00182 0.00000 -0.03458 -0.03485 -2.61193 D81 0.42130 -0.00146 0.00000 0.07243 0.07323 0.49453 D82 -2.05122 -0.00387 0.00000 0.00106 0.00196 -2.04926 D83 1.39404 -0.01501 0.00000 -0.04692 -0.04668 1.34736 D84 -0.14254 0.00124 0.00000 0.01012 0.01055 -0.13199 D85 -2.98046 -0.00990 0.00000 -0.03785 -0.03809 -3.01855 D86 2.17740 0.01102 0.00000 0.06388 0.06454 2.24193 D87 -0.66053 -0.00012 0.00000 0.01591 0.01590 -0.64463 D88 2.14536 -0.00027 0.00000 -0.03839 -0.03926 2.10610 D89 -1.39975 0.01232 0.00000 0.01098 0.01060 -1.38915 D90 0.34430 -0.00537 0.00000 -0.00294 -0.00325 0.34105 D91 3.08238 0.00722 0.00000 0.04643 0.04661 3.12899 D92 -2.63862 -0.00315 0.00000 -0.12462 -0.12380 -2.76242 D93 0.09946 0.00944 0.00000 -0.07526 -0.07394 0.02552 D94 0.40686 -0.02136 0.00000 -0.03194 -0.03112 0.37574 D95 -3.00186 -0.00461 0.00000 0.01702 0.01713 -2.98473 D96 -0.48511 0.02404 0.00000 0.02973 0.02867 -0.45644 D97 3.01013 0.00122 0.00000 -0.02937 -0.02844 2.98169 Item Value Threshold Converged? Maximum Force 0.099940 0.000450 NO RMS Force 0.013308 0.000300 NO Maximum Displacement 0.214604 0.001800 NO RMS Displacement 0.042275 0.001200 NO Predicted change in Energy=-1.503511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.011265 -0.485634 2.152963 2 6 0 3.389625 -0.919765 0.115119 3 6 0 2.327591 1.301605 0.403499 4 6 0 2.200194 -1.314581 0.935254 5 6 0 0.317819 0.921398 -0.502914 6 6 0 0.107873 -0.499911 -0.456919 7 6 0 3.386898 0.466437 -0.280531 8 6 0 2.258612 1.006433 1.873568 9 6 0 -0.516164 1.513550 0.612910 10 8 0 -1.253111 0.436642 1.077268 11 6 0 -0.677713 -0.797508 0.759264 12 8 0 -1.116631 -1.824201 1.238443 13 8 0 -0.778752 2.653010 0.933320 14 1 0 2.723581 -0.842059 2.931444 15 1 0 0.988413 -0.631461 2.564360 16 1 0 3.445404 -1.578957 -0.779663 17 1 0 4.291105 -1.139586 0.735697 18 1 0 2.351540 2.376992 0.198270 19 1 0 1.940317 -2.367308 1.044846 20 1 0 0.394025 1.312771 -1.517279 21 1 0 0.458180 -1.170887 -1.227510 22 1 0 4.368317 0.928245 -0.022607 23 1 0 3.259959 0.570187 -1.380196 24 1 0 1.456867 1.615431 2.342368 25 1 0 3.222260 1.312627 2.335316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.498230 0.000000 3 C 2.520894 2.479025 0.000000 4 C 1.485147 1.497748 2.672718 0.000000 5 C 3.449808 3.634260 2.237258 3.257494 0.000000 6 C 3.230261 3.357589 2.985452 2.641901 1.437467 7 C 2.953082 1.441562 1.512460 2.461387 3.110577 8 C 1.538020 2.842811 1.500995 2.504187 3.069458 9 C 3.571609 4.628608 2.859321 3.934569 1.513682 10 O 3.558632 4.931589 3.744803 3.874566 2.280303 11 C 3.044711 4.119844 3.683028 2.929281 2.353469 12 O 3.523044 4.731407 4.725511 3.369416 3.553630 13 O 4.372963 5.550634 3.428756 4.961441 2.502741 14 H 1.113762 2.895055 3.338054 2.117070 4.548877 15 H 1.112088 3.442052 3.193659 2.142207 3.502747 16 H 3.442731 1.112779 3.308627 2.135740 4.013746 17 H 2.762963 1.116290 3.150422 2.107690 4.644224 18 H 3.482992 3.457332 1.095057 3.767461 2.597389 19 H 2.184869 2.249504 3.744627 1.089853 3.980408 20 H 4.395497 4.077077 2.725470 4.022455 1.089916 21 H 3.782756 3.234051 3.502585 2.780793 2.218648 22 H 3.505403 2.095697 2.117907 3.263208 4.078882 23 H 3.893225 2.114884 2.141460 3.168085 3.090172 24 H 2.181216 3.888883 2.148454 3.334287 3.142410 25 H 2.175662 3.152913 2.128960 3.147541 4.079753 6 7 8 9 10 6 C 0.000000 7 C 3.423003 0.000000 8 C 3.510829 2.490937 0.000000 9 C 2.363891 4.138668 3.089629 0.000000 10 O 2.254581 4.834686 3.645675 1.385080 0.000000 11 C 1.478111 4.381757 3.621861 2.321316 1.398333 12 O 2.475360 5.275991 4.450633 3.448540 2.270686 13 O 3.558058 4.858721 3.580622 1.212429 2.271128 14 H 4.294182 3.531138 2.179959 4.628222 4.570243 15 H 3.149727 3.879627 2.184787 3.266952 2.894256 16 H 3.522445 2.106227 3.890032 5.215062 5.439381 17 H 4.396698 2.104666 3.167204 5.492180 5.774036 18 H 3.706734 2.225182 2.166493 3.023439 4.187015 19 H 3.016674 3.446640 3.488585 4.613234 4.249844 20 H 2.119449 3.347105 3.881799 2.325180 3.195674 21 H 1.080155 3.486400 4.195112 3.397454 3.290086 22 H 4.514382 1.114888 2.837684 4.960305 5.749074 23 H 3.454446 1.111819 3.432199 4.372815 5.140502 24 H 3.759051 3.453230 1.110606 2.625692 3.214654 25 H 4.558648 2.754232 1.111568 4.121027 4.730642 11 12 13 14 15 11 C 0.000000 12 O 1.215055 0.000000 13 O 3.456383 4.500297 0.000000 14 H 4.035982 4.310230 5.336135 0.000000 15 H 2.462096 2.758967 4.070738 1.786031 0.000000 16 H 4.469793 4.994503 6.219915 3.851800 4.256411 17 H 4.980635 5.474035 6.334531 2.714215 3.809196 18 H 4.423634 5.546187 3.227260 4.239215 4.062915 19 H 3.065927 3.110849 5.710461 2.549341 2.495638 20 H 3.283984 4.440347 3.029369 5.464545 4.559946 21 H 2.318823 2.997962 4.563044 4.747322 3.866576 22 H 5.389988 6.265051 5.511890 3.816484 4.533082 23 H 4.685418 5.634262 5.099186 4.568630 4.707802 24 H 3.589558 4.435382 2.839010 2.826805 2.305917 25 H 4.705996 5.465235 4.446382 2.290572 2.970186 16 17 18 19 20 16 H 0.000000 17 H 1.790132 0.000000 18 H 4.219291 4.051797 0.000000 19 H 2.493113 2.670033 4.836753 0.000000 20 H 4.268147 5.126128 2.812034 4.743257 0.000000 21 H 3.048048 4.306562 4.266744 2.965090 2.501327 22 H 2.776862 2.203840 2.493000 4.230285 4.263438 23 H 2.239162 2.909224 2.565409 4.031272 2.963748 24 H 4.889321 4.266663 2.444907 4.216574 4.014736 25 H 4.256071 3.116819 2.541258 4.104950 4.779267 21 22 23 24 25 21 H 0.000000 22 H 4.598622 0.000000 23 H 3.302214 1.788774 0.000000 24 H 4.637345 3.813380 4.266281 0.000000 25 H 5.147981 2.649716 3.789151 1.791187 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.057536 0.653417 1.456089 2 6 0 -2.605085 0.631318 -0.504971 3 6 0 -1.173308 -1.346159 -0.074662 4 6 0 -1.452260 1.299869 0.178609 5 6 0 0.689016 -0.754992 -1.164430 6 6 0 0.661871 0.677690 -1.278438 7 6 0 -2.394776 -0.772291 -0.757469 8 6 0 -1.069009 -0.880796 1.348555 9 6 0 1.673370 -1.077934 -0.060805 10 8 0 2.246613 0.147735 0.235127 11 6 0 1.456386 1.231020 -0.161575 12 8 0 1.745483 2.361661 0.176702 13 8 0 2.140070 -2.117860 0.352391 14 1 0 -1.772720 0.976947 2.246220 15 1 0 -0.051030 1.005392 1.771999 16 1 0 -2.821716 1.168670 -1.455025 17 1 0 -3.492928 0.773042 0.156658 18 1 0 -1.029895 -2.427792 -0.167679 19 1 0 -1.365231 2.386102 0.161183 20 1 0 0.620117 -1.264760 -2.125318 21 1 0 0.160586 1.193650 -2.084189 22 1 0 -3.268992 -1.352544 -0.380602 23 1 0 -2.316528 -0.977173 -1.847442 24 1 0 -0.151222 -1.297955 1.814484 25 1 0 -1.939768 -1.282727 1.910530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1856038 0.7606799 0.6044053 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 483.2639594072 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005589 -0.001845 -0.002480 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.302359679730E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0006 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 -0.003229435 0.009520458 -0.018539911 2 6 -0.027599433 -0.065354378 0.017419702 3 6 -0.015202362 -0.011584928 -0.002485500 4 6 0.000786561 0.020490093 0.002025504 5 6 0.045938755 -0.008275964 0.022734537 6 6 0.062605425 -0.005029790 0.040521815 7 6 -0.025392735 0.070280881 -0.013198435 8 6 -0.012877395 -0.013140954 -0.015516244 9 6 0.011162015 -0.021146718 -0.060259615 10 8 -0.029057005 0.008306126 0.069276473 11 6 -0.003327651 0.007428564 -0.068491448 12 8 -0.002686313 -0.005753422 0.020415666 13 8 -0.003114475 0.007246027 0.015573843 14 1 0.005503916 -0.001720793 0.005510415 15 1 -0.007168205 -0.001139553 0.002976331 16 1 0.001445454 -0.007104268 -0.006807117 17 1 0.007571769 -0.004494780 0.005856825 18 1 -0.006382222 0.002342825 -0.008995637 19 1 -0.008603948 -0.003774136 -0.010056768 20 1 0.006585159 0.017109386 0.004184363 21 1 -0.005719986 -0.007407544 0.000146728 22 1 0.008499848 0.006111131 0.000540694 23 1 -0.000887612 0.001954688 -0.009462695 24 1 -0.005901120 0.003549523 0.003645242 25 1 0.007050995 0.001587526 0.002985231 ------------------------------------------------------------------- Cartesian Forces: Max 0.070280881 RMS 0.022524550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067613237 RMS 0.009917738 Search for a saddle point. Step number 5 out of a maximum of 150 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 --- -0.02857 -0.00131 0.00021 0.00125 0.00328 Eigenvalues --- 0.01080 0.01401 0.01423 0.01684 0.01866 Eigenvalues --- 0.02163 0.02460 0.02535 0.02739 0.02785 Eigenvalues --- 0.03135 0.03545 0.03575 0.03674 0.03724 Eigenvalues --- 0.03834 0.03860 0.03956 0.04095 0.04185 Eigenvalues --- 0.04417 0.04656 0.05116 0.05905 0.06561 Eigenvalues --- 0.06771 0.07070 0.07542 0.08181 0.08448 Eigenvalues --- 0.09369 0.09563 0.09603 0.11568 0.12236 Eigenvalues --- 0.13520 0.14033 0.16178 0.17277 0.21939 Eigenvalues --- 0.22387 0.24693 0.27486 0.28257 0.29957 Eigenvalues --- 0.34923 0.35729 0.37657 0.37784 0.38065 Eigenvalues --- 0.38086 0.38339 0.38540 0.38812 0.39263 Eigenvalues --- 0.41592 0.41926 0.42165 0.44145 0.50723 Eigenvalues --- 0.64132 0.94333 1.28906 1.30430 Eigenvectors required to have negative eigenvalues: R13 R9 D92 D78 D93 1 -0.65657 -0.52204 0.18418 -0.17366 0.15868 D80 D86 D75 D74 A32 1 0.11010 -0.10930 -0.09560 0.09542 0.09307 RFO step: Lambda0=3.793205021D-02 Lambda=-6.33444563D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04198577 RMS(Int)= 0.00301815 Iteration 2 RMS(Cart)= 0.00488371 RMS(Int)= 0.00052717 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00052715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80652 -0.00568 0.00000 -0.01937 -0.01917 2.78735 R2 2.90644 -0.00221 0.00000 -0.00658 -0.00667 2.89977 R3 2.10470 0.00792 0.00000 0.01032 0.01032 2.11502 R4 2.10154 0.00784 0.00000 0.00966 0.00966 2.11120 R5 2.83033 -0.01716 0.00000 -0.02707 -0.02631 2.80403 R6 2.72416 0.06761 0.00000 0.05087 0.05143 2.77559 R7 2.10285 0.00975 0.00000 0.00737 0.00737 2.11022 R8 2.10948 0.01026 0.00000 0.00983 0.00983 2.11932 R9 4.22781 -0.05256 0.00000 -0.07748 -0.07743 4.15037 R10 2.85813 -0.01777 0.00000 -0.01855 -0.01887 2.83927 R11 2.83647 -0.00588 0.00000 -0.01038 -0.01056 2.82591 R12 2.06936 0.00385 0.00000 0.00497 0.00497 2.07433 R13 4.99247 -0.04149 0.00000 0.24098 0.24068 5.23315 R14 2.05952 0.00469 0.00000 0.00336 0.00336 2.06289 R15 2.71642 0.00049 0.00000 -0.01527 -0.01551 2.70091 R16 2.86044 -0.00595 0.00000 -0.00642 -0.00664 2.85380 R17 2.05964 0.00271 0.00000 0.00185 0.00185 2.06149 R18 2.79322 -0.00089 0.00000 -0.01516 -0.01489 2.77833 R19 2.04120 0.00264 0.00000 0.00112 0.00112 2.04232 R20 2.10683 0.01014 0.00000 0.00853 0.00853 2.11536 R21 2.10103 0.00964 0.00000 0.00689 0.00689 2.10792 R22 2.09874 0.00775 0.00000 0.00892 0.00892 2.10766 R23 2.10056 0.00779 0.00000 0.00873 0.00873 2.10929 R24 2.61742 0.01364 0.00000 0.00735 0.00699 2.62441 R25 2.29116 0.01160 0.00000 0.00568 0.00568 2.29684 R26 2.64247 0.01415 0.00000 0.01643 0.01655 2.65902 R27 2.29612 0.01388 0.00000 0.00665 0.00665 2.30277 A1 1.95204 0.00386 0.00000 0.00705 0.00731 1.95935 A2 1.88927 -0.00133 0.00000 -0.00238 -0.00236 1.88691 A3 1.92531 -0.00063 0.00000 0.00003 -0.00015 1.92515 A4 1.91195 0.00076 0.00000 -0.00231 -0.00243 1.90952 A5 1.92019 -0.00347 0.00000 -0.00055 -0.00059 1.91960 A6 1.86263 0.00072 0.00000 -0.00235 -0.00231 1.86031 A7 1.98479 -0.00690 0.00000 -0.00299 -0.00244 1.98235 A8 1.90071 0.00195 0.00000 0.00951 0.00925 1.90995 A9 1.85980 0.00071 0.00000 0.00127 0.00116 1.86097 A10 1.92734 0.00411 0.00000 -0.00222 -0.00234 1.92500 A11 1.92140 0.00215 0.00000 -0.00452 -0.00472 1.91668 A12 1.86491 -0.00190 0.00000 -0.00072 -0.00066 1.86424 A13 1.93061 -0.00502 0.00000 -0.00054 -0.00091 1.92970 A14 1.89874 -0.00547 0.00000 0.00696 0.00775 1.90649 A15 1.68163 0.00017 0.00000 -0.03753 -0.03781 1.64382 A16 1.94609 0.00881 0.00000 0.01920 0.01817 1.96426 A17 2.02884 -0.00303 0.00000 -0.00179 -0.00157 2.02727 A18 1.95808 0.00231 0.00000 0.00657 0.00657 1.96466 A19 1.98544 0.00729 0.00000 0.03293 0.03060 2.01605 A20 1.73068 -0.00619 0.00000 -0.04085 -0.04021 1.69047 A21 2.01126 0.00268 0.00000 0.02128 0.01927 2.03053 A22 1.83289 -0.00328 0.00000 -0.05294 -0.05220 1.78069 A23 2.09330 -0.00429 0.00000 0.01561 0.01312 2.10642 A24 1.73352 0.00060 0.00000 -0.01545 -0.01501 1.71851 A25 1.86113 0.00554 0.00000 0.01795 0.01738 1.87851 A26 1.70097 -0.00055 0.00000 -0.01429 -0.01464 1.68632 A27 1.82681 -0.00831 0.00000 -0.03565 -0.03562 1.79119 A28 1.85745 -0.00536 0.00000 -0.00344 -0.00276 1.85469 A29 1.97691 0.01023 0.00000 0.03519 0.03506 2.01197 A30 2.19458 -0.00196 0.00000 -0.00571 -0.00669 2.18789 A31 1.77837 0.00289 0.00000 -0.02591 -0.02665 1.75173 A32 1.49598 0.00134 0.00000 -0.03679 -0.03648 1.45950 A33 1.49827 -0.00176 0.00000 -0.02451 -0.02430 1.47397 A34 1.87866 -0.00234 0.00000 0.00183 0.00098 1.87964 A35 2.14600 0.00614 0.00000 0.01593 0.01428 2.16028 A36 2.25788 -0.00391 0.00000 -0.01447 -0.01620 2.24168 A37 1.99126 -0.00762 0.00000 0.00196 0.00135 1.99261 A38 1.91044 0.00230 0.00000 -0.01002 -0.00985 1.90059 A39 1.94057 0.00390 0.00000 -0.00081 -0.00065 1.93992 A40 1.85791 0.00165 0.00000 0.00446 0.00456 1.86246 A41 1.89212 0.00187 0.00000 0.00416 0.00443 1.89656 A42 1.86572 -0.00192 0.00000 0.00044 0.00032 1.86604 A43 1.95636 0.00460 0.00000 0.00837 0.00833 1.96469 A44 1.91685 -0.00293 0.00000 -0.00254 -0.00244 1.91441 A45 1.90836 -0.00046 0.00000 -0.00574 -0.00585 1.90251 A46 1.91639 -0.00130 0.00000 -0.00133 -0.00122 1.91517 A47 1.88897 -0.00099 0.00000 0.00100 0.00094 1.88991 A48 1.87490 0.00097 0.00000 -0.00008 -0.00010 1.87480 A49 1.80917 0.02511 0.00000 0.02262 0.02206 1.83123 A50 2.32101 0.00286 0.00000 0.00986 0.00947 2.33047 A51 2.12572 -0.02503 0.00000 -0.02052 -0.02093 2.10479 A52 1.97255 -0.03192 0.00000 -0.03077 -0.03058 1.94197 A53 1.80094 0.02166 0.00000 0.02104 0.02107 1.82201 A54 2.32759 0.00879 0.00000 0.02340 0.02263 2.35023 A55 2.10300 -0.02540 0.00000 -0.02616 -0.02732 2.07568 D1 0.73043 -0.00004 0.00000 -0.05444 -0.05497 0.67546 D2 -1.20620 0.00453 0.00000 0.01669 0.01673 -1.18947 D3 -3.03735 0.00634 0.00000 0.04982 0.05020 -2.98715 D4 -1.37753 -0.00251 0.00000 -0.05437 -0.05492 -1.43245 D5 2.96902 0.00206 0.00000 0.01676 0.01678 2.98580 D6 1.13787 0.00388 0.00000 0.04989 0.05025 1.18812 D7 2.87361 -0.00225 0.00000 -0.05019 -0.05070 2.82291 D8 0.93698 0.00232 0.00000 0.02094 0.02100 0.95798 D9 -0.89417 0.00413 0.00000 0.05407 0.05446 -0.83970 D10 0.22151 0.00043 0.00000 0.03672 0.03646 0.25797 D11 2.35679 -0.00016 0.00000 0.03894 0.03887 2.39565 D12 -1.87321 -0.00096 0.00000 0.03396 0.03391 -1.83930 D13 2.31624 0.00174 0.00000 0.03671 0.03656 2.35279 D14 -1.83167 0.00116 0.00000 0.03894 0.03896 -1.79271 D15 0.22152 0.00035 0.00000 0.03395 0.03400 0.25552 D16 -1.92458 0.00104 0.00000 0.03217 0.03198 -1.89261 D17 0.21070 0.00045 0.00000 0.03440 0.03438 0.24508 D18 2.26389 -0.00036 0.00000 0.02941 0.02942 2.29331 D19 -0.96956 0.00735 0.00000 0.03498 0.03547 -0.93409 D20 0.90401 0.00137 0.00000 -0.02788 -0.02812 0.87589 D21 2.83030 -0.00237 0.00000 -0.07730 -0.07743 2.75287 D22 -3.12684 0.00539 0.00000 0.03279 0.03324 -3.09360 D23 -1.25327 -0.00059 0.00000 -0.03007 -0.03035 -1.28361 D24 0.67302 -0.00433 0.00000 -0.07949 -0.07966 0.59336 D25 1.15047 0.00628 0.00000 0.02835 0.02887 1.17933 D26 3.02404 0.00030 0.00000 -0.03451 -0.03472 2.98932 D27 -1.33286 -0.00343 0.00000 -0.08393 -0.08404 -1.41689 D28 0.17851 -0.00061 0.00000 0.01527 0.01545 0.19397 D29 2.25794 -0.00185 0.00000 0.01513 0.01516 2.27310 D30 -1.96789 -0.00042 0.00000 0.00891 0.00905 -1.95885 D31 2.32124 0.00008 0.00000 0.02387 0.02402 2.34525 D32 -1.88252 -0.00117 0.00000 0.02373 0.02373 -1.85879 D33 0.17483 0.00027 0.00000 0.01751 0.01762 0.19244 D34 -1.90685 0.00157 0.00000 0.01886 0.01892 -1.88793 D35 0.17258 0.00032 0.00000 0.01872 0.01863 0.19121 D36 2.22993 0.00175 0.00000 0.01250 0.01252 2.24245 D37 0.93848 0.00875 0.00000 -0.01288 -0.01391 0.92457 D38 2.85272 0.00417 0.00000 -0.01736 -0.01813 2.83459 D39 -1.16099 -0.00149 0.00000 -0.04406 -0.04425 -1.20524 D40 -1.20472 0.00464 0.00000 -0.04114 -0.04143 -1.24615 D41 0.70951 0.00006 0.00000 -0.04563 -0.04564 0.66387 D42 2.97899 -0.00560 0.00000 -0.07233 -0.07177 2.90722 D43 3.05289 0.00363 0.00000 -0.03410 -0.03452 3.01837 D44 -1.31606 -0.00096 0.00000 -0.03858 -0.03874 -1.35480 D45 0.95342 -0.00662 0.00000 -0.06529 -0.06487 0.88855 D46 -1.34146 -0.00181 0.00000 -0.06768 -0.06789 -1.40935 D47 2.83279 -0.00120 0.00000 -0.05941 -0.05952 2.77327 D48 0.83108 -0.00069 0.00000 -0.06414 -0.06434 0.76674 D49 0.77394 -0.00624 0.00000 -0.04619 -0.04599 0.72795 D50 -1.33499 -0.00563 0.00000 -0.03792 -0.03763 -1.37262 D51 2.94648 -0.00512 0.00000 -0.04265 -0.04245 2.90403 D52 3.04813 0.00292 0.00000 -0.01948 -0.01956 3.02857 D53 0.93920 0.00354 0.00000 -0.01121 -0.01119 0.92801 D54 -1.06252 0.00404 0.00000 -0.01594 -0.01601 -1.07853 D55 1.15182 -0.00277 0.00000 0.03097 0.03114 1.18296 D56 -0.98372 -0.00125 0.00000 0.02944 0.02942 -0.95430 D57 -3.02538 -0.00114 0.00000 0.02970 0.02968 -2.99570 D58 -0.98204 0.00152 0.00000 0.01442 0.01468 -0.96736 D59 -3.11758 0.00304 0.00000 0.01289 0.01296 -3.10462 D60 1.12394 0.00316 0.00000 0.01315 0.01322 1.13716 D61 2.99077 -0.00433 0.00000 -0.00651 -0.00630 2.98447 D62 0.85523 -0.00281 0.00000 -0.00804 -0.00802 0.84721 D63 -1.18643 -0.00269 0.00000 -0.00778 -0.00776 -1.19420 D64 0.97780 -0.00289 0.00000 -0.03276 -0.03166 0.94614 D65 -0.89220 -0.00072 0.00000 -0.02772 -0.02719 -0.91938 D66 3.12154 0.00318 0.00000 -0.02273 -0.02218 3.09936 D67 -1.07749 -0.00733 0.00000 -0.03550 -0.03548 -1.11297 D68 -2.94748 -0.00516 0.00000 -0.03047 -0.03101 -2.97849 D69 1.06625 -0.00126 0.00000 -0.02548 -0.02600 1.04025 D70 3.03124 -0.00159 0.00000 -0.02561 -0.02533 3.00591 D71 1.16125 0.00058 0.00000 -0.02057 -0.02086 1.14039 D72 -1.10821 0.00448 0.00000 -0.01559 -0.01585 -1.12406 D73 0.11362 0.00121 0.00000 0.03112 0.03058 0.14420 D74 1.67123 0.00307 0.00000 -0.01602 -0.01642 1.65481 D75 -1.50549 -0.00003 0.00000 0.07415 0.07478 -1.43071 D76 -1.68854 0.00177 0.00000 0.04156 0.04144 -1.64710 D77 -0.13093 0.00363 0.00000 -0.00558 -0.00556 -0.13649 D78 2.97554 0.00053 0.00000 0.08458 0.08563 3.06117 D79 2.11364 -0.00008 0.00000 0.01746 0.01698 2.13062 D80 -2.61193 0.00178 0.00000 -0.02967 -0.03002 -2.64195 D81 0.49453 -0.00132 0.00000 0.06049 0.06117 0.55571 D82 -2.04926 -0.00178 0.00000 0.00246 0.00325 -2.04601 D83 1.34736 -0.01230 0.00000 -0.04970 -0.04940 1.29796 D84 -0.13199 0.00264 0.00000 0.01569 0.01594 -0.11605 D85 -3.01855 -0.00788 0.00000 -0.03647 -0.03672 -3.05527 D86 2.24193 0.01054 0.00000 0.06419 0.06454 2.30647 D87 -0.64463 0.00002 0.00000 0.01203 0.01188 -0.63275 D88 2.10610 -0.00269 0.00000 -0.04402 -0.04479 2.06131 D89 -1.38915 0.00929 0.00000 0.01041 0.00994 -1.37921 D90 0.34105 -0.00616 0.00000 -0.00543 -0.00556 0.33549 D91 3.12899 0.00581 0.00000 0.04900 0.04917 -3.10503 D92 -2.76242 -0.00307 0.00000 -0.10414 -0.10320 -2.86561 D93 0.02552 0.00891 0.00000 -0.04971 -0.04846 -0.02294 D94 0.37574 -0.01713 0.00000 -0.03182 -0.03124 0.34450 D95 -2.98473 -0.00411 0.00000 0.01756 0.01752 -2.96722 D96 -0.45644 0.01931 0.00000 0.02814 0.02737 -0.42907 D97 2.98169 0.00230 0.00000 -0.02837 -0.02748 2.95421 Item Value Threshold Converged? Maximum Force 0.067613 0.000450 NO RMS Force 0.009918 0.000300 NO Maximum Displacement 0.196190 0.001800 NO RMS Displacement 0.042889 0.001200 NO Predicted change in Energy=-1.075316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004878 -0.480087 2.166001 2 6 0 3.399608 -0.944051 0.140645 3 6 0 2.304639 1.283164 0.390239 4 6 0 2.250152 -1.338663 0.991983 5 6 0 0.328618 0.941902 -0.505610 6 6 0 0.093303 -0.467845 -0.510844 7 6 0 3.348780 0.455019 -0.303577 8 6 0 2.234710 1.005498 1.857977 9 6 0 -0.480840 1.501612 0.639864 10 8 0 -1.230465 0.429285 1.105570 11 6 0 -0.673466 -0.797417 0.699538 12 8 0 -1.098690 -1.828846 1.189696 13 8 0 -0.700724 2.629042 1.037139 14 1 0 2.698290 -0.802013 2.983435 15 1 0 0.966819 -0.634464 2.549068 16 1 0 3.461817 -1.627982 -0.739894 17 1 0 4.324750 -1.115861 0.750843 18 1 0 2.310449 2.357385 0.164552 19 1 0 1.964151 -2.387526 1.090733 20 1 0 0.430587 1.400798 -1.490022 21 1 0 0.481233 -1.138941 -1.263944 22 1 0 4.335963 0.938581 -0.092170 23 1 0 3.183799 0.521900 -1.404744 24 1 0 1.421727 1.614801 2.318150 25 1 0 3.197386 1.328179 2.321665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.502520 0.000000 3 C 2.520366 2.494342 0.000000 4 C 1.475002 1.483828 2.690547 0.000000 5 C 3.459683 3.661344 2.196284 3.337073 0.000000 6 C 3.289341 3.403360 2.961079 2.769262 1.429261 7 C 2.962990 1.468779 1.502476 2.470375 3.065819 8 C 1.534492 2.847273 1.495408 2.499055 3.037067 9 C 3.526332 4.613931 2.805160 3.955941 1.510167 10 O 3.524048 4.924907 3.706449 3.905539 2.299873 11 C 3.069974 4.113854 3.646038 2.987644 2.341321 12 O 3.521997 4.702984 4.680426 3.390297 3.548002 13 O 4.273323 5.512116 3.355901 4.944936 2.507202 14 H 1.119221 2.931464 3.350760 2.110617 4.563991 15 H 1.117201 3.437268 3.182390 2.137137 3.496182 16 H 3.447399 1.116682 3.330320 2.133362 4.059079 17 H 2.790823 1.121494 3.156930 2.100416 4.667133 18 H 3.485745 3.476538 1.097688 3.788014 2.525938 19 H 2.190019 2.246514 3.752411 1.091632 4.038362 20 H 4.402570 4.119767 2.657308 4.120172 1.090895 21 H 3.810526 3.244651 3.453654 2.873703 2.219971 22 H 3.542021 2.115483 2.116066 3.272894 4.028618 23 H 3.891536 2.140984 2.138787 3.174538 3.022731 24 H 2.179855 3.898880 2.146243 3.341849 3.101822 25 H 2.171665 3.156069 2.128246 3.126876 4.046297 6 7 8 9 10 6 C 0.000000 7 C 3.390098 0.000000 8 C 3.516771 2.493290 0.000000 9 C 2.352132 4.080615 3.017307 0.000000 10 O 2.273763 4.791225 3.592433 1.388778 0.000000 11 C 1.470230 4.330508 3.612475 2.307856 1.407092 12 O 2.482943 5.217843 4.426248 3.431618 2.263537 13 O 3.552103 4.787732 3.453468 1.215433 2.263678 14 H 4.371225 3.578786 2.179141 4.572294 4.525216 15 H 3.186511 3.872763 2.185093 3.209922 2.836072 16 H 3.570051 2.131206 3.897428 5.219447 5.445695 17 H 4.462838 2.128845 3.177134 5.473315 5.777000 18 H 3.654287 2.217267 2.168184 2.957965 4.140188 19 H 3.122546 3.455627 3.489195 4.615913 4.259133 20 H 2.136440 3.289073 3.823640 2.318895 3.231104 21 H 1.080750 3.418455 4.173691 3.394494 3.317204 22 H 4.489263 1.119400 2.867546 4.904536 5.716563 23 H 3.365980 1.115465 3.432199 4.309273 5.078974 24 H 3.755706 3.454284 1.115325 2.539531 3.148003 25 H 4.569917 2.770780 1.116187 4.048195 4.678970 11 12 13 14 15 11 C 0.000000 12 O 1.218571 0.000000 13 O 3.443159 4.478216 0.000000 14 H 4.072462 4.323071 5.207062 0.000000 15 H 2.477469 2.746047 3.964480 1.792969 0.000000 16 H 4.456722 4.955995 6.213441 3.889522 4.246100 17 H 5.008613 5.487682 6.273887 2.779990 3.839409 18 H 4.375241 5.495242 3.146803 4.251860 4.054925 19 H 3.104594 3.114950 5.680703 2.575875 2.488903 20 H 3.293214 4.466562 3.029025 5.477834 4.554568 21 H 2.303309 2.998746 4.570526 4.803030 3.876771 22 H 5.360492 6.231957 5.431502 3.894995 4.560893 23 H 4.587711 5.531441 5.048996 4.609185 4.678120 24 H 3.581695 4.414139 2.678521 2.813041 2.306395 25 H 4.704567 5.450178 4.305522 2.285772 2.979783 16 17 18 19 20 16 H 0.000000 17 H 1.797002 0.000000 18 H 4.245800 4.057657 0.000000 19 H 2.484171 2.702792 4.846845 0.000000 20 H 4.350236 5.149714 2.680775 4.833582 0.000000 21 H 3.065562 4.339645 4.196537 3.050002 2.550285 22 H 2.787637 2.220704 2.486287 4.252968 4.173679 23 H 2.267446 2.937786 2.567963 4.022401 2.891351 24 H 4.901962 4.282582 2.445249 4.221302 3.940854 25 H 4.264029 3.116370 2.549326 4.103964 4.710564 21 22 23 24 25 21 H 0.000000 22 H 4.533001 0.000000 23 H 3.175229 1.795538 0.000000 24 H 4.615087 3.841834 4.261369 0.000000 25 H 5.130376 2.697173 3.812662 1.798647 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.039174 0.607886 1.482761 2 6 0 -2.614799 0.644275 -0.461123 3 6 0 -1.136000 -1.335175 -0.119544 4 6 0 -1.501497 1.302348 0.266369 5 6 0 0.691895 -0.749982 -1.187258 6 6 0 0.677704 0.672822 -1.322213 7 6 0 -2.348772 -0.760978 -0.795500 8 6 0 -1.025604 -0.917010 1.311957 9 6 0 1.655007 -1.058920 -0.065840 10 8 0 2.233847 0.162034 0.254972 11 6 0 1.448194 1.235519 -0.203601 12 8 0 1.716805 2.364067 0.169419 13 8 0 2.091525 -2.092390 0.401778 14 1 0 -1.726582 0.881954 2.322411 15 1 0 -0.022282 0.968730 1.772349 16 1 0 -2.848839 1.224831 -1.385871 17 1 0 -3.516560 0.713167 0.202073 18 1 0 -0.968738 -2.411150 -0.258182 19 1 0 -1.396741 2.388921 0.259551 20 1 0 0.611144 -1.307334 -2.121543 21 1 0 0.133568 1.197690 -2.094516 22 1 0 -3.221984 -1.382169 -0.471960 23 1 0 -2.242475 -0.899350 -1.897233 24 1 0 -0.092402 -1.336540 1.755892 25 1 0 -1.887245 -1.353159 1.871621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1813516 0.7681164 0.6133401 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 483.9343653720 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005464 -0.000509 -0.002735 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.196071580219E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0004 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 -0.003459976 0.007200956 -0.012889292 2 6 -0.018910121 -0.042182575 0.010051809 3 6 -0.016884016 -0.007198175 -0.004092548 4 6 0.001889316 0.015308676 0.002901529 5 6 0.040034464 -0.006610185 0.018943683 6 6 0.051911381 -0.006034599 0.035287913 7 6 -0.019171217 0.045432070 -0.009666135 8 6 -0.009709805 -0.009180858 -0.010363514 9 6 0.002875172 -0.013012728 -0.049296813 10 8 -0.015360701 0.004011091 0.055642506 11 6 -0.009682592 0.006381737 -0.054661214 12 8 -0.000153088 -0.003452939 0.015100247 13 8 -0.001356817 0.003947410 0.011813700 14 1 0.003362833 -0.000767491 0.004061805 15 1 -0.004918176 -0.001154230 0.002016898 16 1 0.001273488 -0.004422284 -0.004414046 17 1 0.005250907 -0.002444028 0.003496411 18 1 -0.004941157 0.001375890 -0.007215951 19 1 -0.007820507 -0.002630577 -0.009213278 20 1 0.005844327 0.013917818 0.004943290 21 1 -0.005890800 -0.006007117 -0.000720789 22 1 0.005635691 0.003664275 -0.000423472 23 1 -0.000802498 0.000301301 -0.006140335 24 1 -0.003640824 0.002333337 0.002817394 25 1 0.004624718 0.001223225 0.002020201 ------------------------------------------------------------------- Cartesian Forces: Max 0.055642506 RMS 0.017194055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044945100 RMS 0.007373866 Search for a saddle point. Step number 6 out of a maximum of 150 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 --- -0.02672 -0.00088 0.00032 0.00136 0.00325 Eigenvalues --- 0.01071 0.01414 0.01424 0.01675 0.01855 Eigenvalues --- 0.02188 0.02449 0.02521 0.02715 0.02758 Eigenvalues --- 0.03099 0.03532 0.03576 0.03599 0.03696 Eigenvalues --- 0.03811 0.03852 0.03953 0.04100 0.04146 Eigenvalues --- 0.04375 0.04588 0.05085 0.05877 0.06551 Eigenvalues --- 0.06767 0.07066 0.07535 0.08126 0.08444 Eigenvalues --- 0.09343 0.09365 0.09594 0.11554 0.12162 Eigenvalues --- 0.13238 0.13932 0.16123 0.17114 0.21879 Eigenvalues --- 0.22316 0.24665 0.27449 0.28206 0.29927 Eigenvalues --- 0.34908 0.35653 0.37657 0.37784 0.38065 Eigenvalues --- 0.38086 0.38338 0.38539 0.38797 0.39275 Eigenvalues --- 0.41590 0.41924 0.42160 0.44129 0.50622 Eigenvalues --- 0.64068 0.94098 1.28903 1.30428 Eigenvectors required to have negative eigenvalues: R13 R9 D92 D78 D93 1 0.64942 0.55787 -0.17133 0.16387 -0.14220 D86 D80 D74 D75 A32 1 0.10882 -0.10723 -0.09428 0.08704 -0.08579 RFO step: Lambda0=3.180102145D-02 Lambda=-4.60797278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.03905360 RMS(Int)= 0.00389569 Iteration 2 RMS(Cart)= 0.00653581 RMS(Int)= 0.00050425 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00050420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78735 -0.00280 0.00000 -0.01556 -0.01548 2.77187 R2 2.89977 -0.00169 0.00000 -0.00467 -0.00488 2.89489 R3 2.11502 0.00527 0.00000 0.00833 0.00833 2.12335 R4 2.11120 0.00542 0.00000 0.00824 0.00824 2.11945 R5 2.80403 -0.01095 0.00000 -0.01929 -0.01842 2.78561 R6 2.77559 0.04330 0.00000 0.04368 0.04429 2.81988 R7 2.11022 0.00626 0.00000 0.00493 0.00493 2.11516 R8 2.11932 0.00661 0.00000 0.00755 0.00755 2.12686 R9 4.15037 -0.04495 0.00000 -0.04804 -0.04798 4.10240 R10 2.83927 -0.01153 0.00000 -0.01340 -0.01376 2.82551 R11 2.82591 -0.00343 0.00000 -0.00804 -0.00815 2.81776 R12 2.07433 0.00280 0.00000 0.00387 0.00387 2.07820 R13 5.23315 -0.03364 0.00000 0.25473 0.25442 5.48756 R14 2.06289 0.00374 0.00000 0.00352 0.00352 2.06640 R15 2.70091 0.00068 0.00000 -0.01477 -0.01508 2.68583 R16 2.85380 -0.00519 0.00000 -0.00854 -0.00876 2.84505 R17 2.06149 0.00194 0.00000 0.00151 0.00151 2.06301 R18 2.77833 -0.00157 0.00000 -0.01557 -0.01538 2.76295 R19 2.04232 0.00212 0.00000 0.00160 0.00160 2.04393 R20 2.11536 0.00647 0.00000 0.00584 0.00584 2.12120 R21 2.10792 0.00620 0.00000 0.00490 0.00490 2.11282 R22 2.10766 0.00509 0.00000 0.00657 0.00657 2.11423 R23 2.10929 0.00518 0.00000 0.00692 0.00692 2.11621 R24 2.62441 0.01028 0.00000 0.00681 0.00660 2.63101 R25 2.29684 0.00777 0.00000 0.00506 0.00506 2.30190 R26 2.65902 0.01029 0.00000 0.01511 0.01529 2.67431 R27 2.30277 0.00905 0.00000 0.00566 0.00566 2.30843 A1 1.95935 0.00240 0.00000 0.00741 0.00736 1.96671 A2 1.88691 -0.00077 0.00000 -0.00255 -0.00247 1.88444 A3 1.92515 -0.00038 0.00000 -0.00095 -0.00101 1.92415 A4 1.90952 0.00051 0.00000 -0.00242 -0.00240 1.90712 A5 1.91960 -0.00215 0.00000 0.00080 0.00081 1.92041 A6 1.86031 0.00032 0.00000 -0.00293 -0.00294 1.85737 A7 1.98235 -0.00459 0.00000 -0.00138 -0.00091 1.98144 A8 1.90995 0.00161 0.00000 0.00973 0.00946 1.91941 A9 1.86097 0.00064 0.00000 0.00053 0.00049 1.86146 A10 1.92500 0.00258 0.00000 -0.00240 -0.00246 1.92253 A11 1.91668 0.00114 0.00000 -0.00618 -0.00641 1.91028 A12 1.86424 -0.00129 0.00000 -0.00015 -0.00010 1.86414 A13 1.92970 -0.00496 0.00000 -0.01341 -0.01389 1.91582 A14 1.90649 -0.00282 0.00000 0.01655 0.01752 1.92401 A15 1.64382 -0.00017 0.00000 -0.03712 -0.03749 1.60633 A16 1.96426 0.00657 0.00000 0.01829 0.01731 1.98157 A17 2.02727 -0.00201 0.00000 -0.00190 -0.00193 2.02533 A18 1.96466 0.00145 0.00000 0.00904 0.00917 1.97382 A19 2.01605 0.00553 0.00000 0.03016 0.02767 2.04371 A20 1.69047 -0.00385 0.00000 -0.04006 -0.03934 1.65113 A21 2.03053 0.00165 0.00000 0.01894 0.01689 2.04742 A22 1.78069 -0.00366 0.00000 -0.05355 -0.05286 1.72783 A23 2.10642 -0.00326 0.00000 0.01029 0.00767 2.11409 A24 1.71851 0.00022 0.00000 -0.01772 -0.01745 1.70106 A25 1.87851 0.00445 0.00000 0.01466 0.01428 1.89279 A26 1.68632 0.00049 0.00000 -0.00723 -0.00759 1.67873 A27 1.79119 -0.00725 0.00000 -0.03693 -0.03677 1.75442 A28 1.85469 -0.00427 0.00000 -0.00315 -0.00265 1.85204 A29 2.01197 0.00829 0.00000 0.03576 0.03556 2.04754 A30 2.18789 -0.00213 0.00000 -0.01052 -0.01125 2.17664 A31 1.75173 0.00154 0.00000 -0.02570 -0.02632 1.72541 A32 1.45950 0.00191 0.00000 -0.02744 -0.02690 1.43260 A33 1.47397 -0.00087 0.00000 -0.01968 -0.01968 1.45429 A34 1.87964 -0.00146 0.00000 0.00182 0.00117 1.88081 A35 2.16028 0.00461 0.00000 0.01160 0.01031 2.17059 A36 2.24168 -0.00296 0.00000 -0.01768 -0.01860 2.22308 A37 1.99261 -0.00493 0.00000 0.00214 0.00126 1.99387 A38 1.90059 0.00114 0.00000 -0.01097 -0.01069 1.88989 A39 1.93992 0.00222 0.00000 -0.00303 -0.00283 1.93709 A40 1.86246 0.00154 0.00000 0.00740 0.00754 1.87001 A41 1.89656 0.00142 0.00000 0.00354 0.00394 1.90050 A42 1.86604 -0.00124 0.00000 0.00126 0.00108 1.86711 A43 1.96469 0.00282 0.00000 0.00666 0.00651 1.97120 A44 1.91441 -0.00184 0.00000 -0.00244 -0.00230 1.91211 A45 1.90251 -0.00036 0.00000 -0.00513 -0.00521 1.89730 A46 1.91517 -0.00066 0.00000 0.00183 0.00192 1.91709 A47 1.88991 -0.00049 0.00000 0.00094 0.00094 1.89085 A48 1.87480 0.00045 0.00000 -0.00228 -0.00231 1.87249 A49 1.83123 0.01867 0.00000 0.02369 0.02297 1.85420 A50 2.33047 0.00155 0.00000 0.00413 0.00370 2.33417 A51 2.10479 -0.01838 0.00000 -0.01773 -0.01813 2.08666 A52 1.94197 -0.02305 0.00000 -0.02771 -0.02773 1.91425 A53 1.82201 0.01596 0.00000 0.02182 0.02162 1.84363 A54 2.35023 0.00595 0.00000 0.01630 0.01549 2.36572 A55 2.07568 -0.01866 0.00000 -0.02209 -0.02307 2.05262 D1 0.67546 -0.00114 0.00000 -0.06770 -0.06819 0.60727 D2 -1.18947 0.00359 0.00000 0.00667 0.00677 -1.18270 D3 -2.98715 0.00502 0.00000 0.04385 0.04431 -2.94285 D4 -1.43245 -0.00276 0.00000 -0.06760 -0.06812 -1.50057 D5 2.98580 0.00198 0.00000 0.00676 0.00684 2.99264 D6 1.18812 0.00340 0.00000 0.04395 0.04437 1.23249 D7 2.82291 -0.00249 0.00000 -0.06211 -0.06264 2.76027 D8 0.95798 0.00224 0.00000 0.01225 0.01232 0.97030 D9 -0.83970 0.00366 0.00000 0.04944 0.04985 -0.78985 D10 0.25797 0.00040 0.00000 0.04865 0.04846 0.30642 D11 2.39565 0.00017 0.00000 0.05382 0.05377 2.44942 D12 -1.83930 -0.00055 0.00000 0.04670 0.04668 -1.79262 D13 2.35279 0.00132 0.00000 0.04858 0.04845 2.40124 D14 -1.79271 0.00110 0.00000 0.05375 0.05376 -1.73895 D15 0.25552 0.00038 0.00000 0.04662 0.04667 0.30219 D16 -1.89261 0.00076 0.00000 0.04408 0.04396 -1.84865 D17 0.24508 0.00054 0.00000 0.04925 0.04927 0.29435 D18 2.29331 -0.00018 0.00000 0.04213 0.04217 2.33549 D19 -0.93409 0.00579 0.00000 0.03531 0.03578 -0.89832 D20 0.87589 0.00120 0.00000 -0.03004 -0.03028 0.84561 D21 2.75287 -0.00239 0.00000 -0.08461 -0.08454 2.66832 D22 -3.09360 0.00448 0.00000 0.03203 0.03243 -3.06117 D23 -1.28361 -0.00010 0.00000 -0.03332 -0.03363 -1.31724 D24 0.59336 -0.00370 0.00000 -0.08789 -0.08789 0.50547 D25 1.17933 0.00485 0.00000 0.02710 0.02756 1.20689 D26 2.98932 0.00027 0.00000 -0.03825 -0.03850 2.95082 D27 -1.41689 -0.00333 0.00000 -0.09282 -0.09276 -1.50965 D28 0.19397 -0.00066 0.00000 0.02573 0.02597 0.21994 D29 2.27310 -0.00107 0.00000 0.02878 0.02882 2.30192 D30 -1.95885 -0.00058 0.00000 0.02179 0.02200 -1.93684 D31 2.34525 0.00008 0.00000 0.03566 0.03584 2.38109 D32 -1.85879 -0.00033 0.00000 0.03871 0.03868 -1.82011 D33 0.19244 0.00016 0.00000 0.03172 0.03187 0.22431 D34 -1.88793 0.00073 0.00000 0.03031 0.03041 -1.85751 D35 0.19121 0.00033 0.00000 0.03336 0.03326 0.22447 D36 2.24245 0.00081 0.00000 0.02637 0.02644 2.26889 D37 0.92457 0.00617 0.00000 -0.00682 -0.00802 0.91655 D38 2.83459 0.00282 0.00000 -0.00948 -0.01046 2.82413 D39 -1.20524 -0.00166 0.00000 -0.03560 -0.03613 -1.24137 D40 -1.24615 0.00318 0.00000 -0.03232 -0.03266 -1.27881 D41 0.66387 -0.00018 0.00000 -0.03499 -0.03511 0.62877 D42 2.90722 -0.00465 0.00000 -0.06111 -0.06077 2.84645 D43 3.01837 0.00237 0.00000 -0.03060 -0.03081 2.98756 D44 -1.35480 -0.00098 0.00000 -0.03327 -0.03325 -1.38805 D45 0.88855 -0.00546 0.00000 -0.05938 -0.05892 0.82963 D46 -1.40935 -0.00187 0.00000 -0.07881 -0.07888 -1.48823 D47 2.77327 -0.00136 0.00000 -0.07150 -0.07148 2.70179 D48 0.76674 -0.00140 0.00000 -0.07849 -0.07860 0.68813 D49 0.72795 -0.00448 0.00000 -0.05423 -0.05405 0.67389 D50 -1.37262 -0.00397 0.00000 -0.04692 -0.04665 -1.41927 D51 2.90403 -0.00402 0.00000 -0.05391 -0.05378 2.85025 D52 3.02857 0.00245 0.00000 -0.02378 -0.02381 3.00476 D53 0.92801 0.00296 0.00000 -0.01647 -0.01641 0.91160 D54 -1.07853 0.00292 0.00000 -0.02346 -0.02353 -1.10206 D55 1.18296 -0.00202 0.00000 0.01913 0.01933 1.20229 D56 -0.95430 -0.00113 0.00000 0.01636 0.01637 -0.93793 D57 -2.99570 -0.00103 0.00000 0.01754 0.01754 -2.97816 D58 -0.96736 0.00186 0.00000 0.01176 0.01199 -0.95537 D59 -3.10462 0.00275 0.00000 0.00899 0.00903 -3.09559 D60 1.13716 0.00285 0.00000 0.01017 0.01020 1.14736 D61 2.98447 -0.00299 0.00000 -0.01195 -0.01170 2.97276 D62 0.84721 -0.00210 0.00000 -0.01472 -0.01466 0.83254 D63 -1.19420 -0.00200 0.00000 -0.01354 -0.01349 -1.20769 D64 0.94614 -0.00163 0.00000 -0.02492 -0.02400 0.92214 D65 -0.91938 -0.00035 0.00000 -0.02404 -0.02355 -0.94293 D66 3.09936 0.00292 0.00000 -0.01629 -0.01571 3.08364 D67 -1.11297 -0.00537 0.00000 -0.03109 -0.03110 -1.14407 D68 -2.97849 -0.00409 0.00000 -0.03021 -0.03065 -3.00914 D69 1.04025 -0.00082 0.00000 -0.02246 -0.02281 1.01743 D70 3.00591 -0.00077 0.00000 -0.01848 -0.01830 2.98761 D71 1.14039 0.00051 0.00000 -0.01759 -0.01785 1.12254 D72 -1.12406 0.00378 0.00000 -0.00985 -0.01001 -1.13407 D73 0.14420 0.00101 0.00000 0.02283 0.02214 0.16634 D74 1.65481 0.00327 0.00000 -0.01395 -0.01429 1.64052 D75 -1.43071 0.00018 0.00000 0.06184 0.06220 -1.36851 D76 -1.64710 0.00048 0.00000 0.02668 0.02638 -1.62072 D77 -0.13649 0.00274 0.00000 -0.01010 -0.01005 -0.14654 D78 3.06117 -0.00035 0.00000 0.06569 0.06644 3.12761 D79 2.13062 -0.00044 0.00000 0.00663 0.00600 2.13662 D80 -2.64195 0.00182 0.00000 -0.03015 -0.03043 -2.67239 D81 0.55571 -0.00126 0.00000 0.04563 0.04606 0.60177 D82 -2.04601 -0.00057 0.00000 0.01653 0.01737 -2.02864 D83 1.29796 -0.00987 0.00000 -0.04242 -0.04202 1.25594 D84 -0.11605 0.00336 0.00000 0.02888 0.02930 -0.08675 D85 -3.05527 -0.00594 0.00000 -0.03007 -0.03009 -3.08536 D86 2.30647 0.00920 0.00000 0.07396 0.07417 2.38063 D87 -0.63275 -0.00010 0.00000 0.01501 0.01478 -0.61797 D88 2.06131 -0.00369 0.00000 -0.04635 -0.04714 2.01417 D89 -1.37921 0.00693 0.00000 0.01624 0.01578 -1.36344 D90 0.33549 -0.00598 0.00000 -0.01083 -0.01111 0.32438 D91 -3.10503 0.00463 0.00000 0.05176 0.05181 -3.05322 D92 -2.86561 -0.00238 0.00000 -0.08997 -0.08933 -2.95494 D93 -0.02294 0.00823 0.00000 -0.02739 -0.02641 -0.04936 D94 0.34450 -0.01403 0.00000 -0.04716 -0.04661 0.29790 D95 -2.96722 -0.00413 0.00000 0.00466 0.00488 -2.96233 D96 -0.42907 0.01565 0.00000 0.04080 0.04009 -0.38898 D97 2.95421 0.00317 0.00000 -0.01624 -0.01573 2.93848 Item Value Threshold Converged? Maximum Force 0.044945 0.000450 NO RMS Force 0.007374 0.000300 NO Maximum Displacement 0.177859 0.001800 NO RMS Displacement 0.040704 0.001200 NO Predicted change in Energy=-6.593178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004622 -0.476989 2.184790 2 6 0 3.413042 -0.962763 0.166251 3 6 0 2.286366 1.267853 0.388405 4 6 0 2.304598 -1.360383 1.052908 5 6 0 0.334313 0.962502 -0.511059 6 6 0 0.076281 -0.434214 -0.562459 7 6 0 3.307327 0.441819 -0.326379 8 6 0 2.225981 1.002409 1.854441 9 6 0 -0.464020 1.492466 0.650160 10 8 0 -1.215973 0.421923 1.126526 11 6 0 -0.679525 -0.792598 0.636719 12 8 0 -1.087012 -1.832071 1.132381 13 8 0 -0.648296 2.606583 1.106871 14 1 0 2.672357 -0.769984 3.039670 15 1 0 0.951561 -0.639003 2.535102 16 1 0 3.483864 -1.670294 -0.698156 17 1 0 4.360717 -1.080712 0.761835 18 1 0 2.275042 2.339877 0.143350 19 1 0 1.994652 -2.405697 1.136473 20 1 0 0.469266 1.482320 -1.461520 21 1 0 0.495321 -1.105775 -1.299526 22 1 0 4.300883 0.942684 -0.178174 23 1 0 3.089680 0.466320 -1.422772 24 1 0 1.413006 1.615388 2.318175 25 1 0 3.193424 1.331809 2.312279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.508810 0.000000 3 C 2.520090 2.508864 0.000000 4 C 1.466809 1.474080 2.711001 0.000000 5 C 3.482767 3.693774 2.170895 3.424005 0.000000 6 C 3.356740 3.456061 2.947142 2.903893 1.421280 7 C 2.974427 1.492216 1.495196 2.481095 3.023909 8 C 1.531910 2.849736 1.491096 2.496282 3.029124 9 C 3.511131 4.614535 2.771929 3.995774 1.505533 10 O 3.507164 4.926182 3.677880 3.946702 2.318900 11 C 3.114607 4.123033 3.619893 3.066037 2.329300 12 O 3.535819 4.683972 4.641412 3.425175 3.539873 13 O 4.208123 5.488120 3.304638 4.945636 2.507234 14 H 1.123626 2.973603 3.366151 2.105004 4.590821 15 H 1.121564 3.431497 3.166404 2.132604 3.496414 16 H 3.453044 1.119292 3.353703 2.133761 4.109292 17 H 2.817884 1.125487 3.155653 2.095367 4.691153 18 H 3.489318 3.493279 1.099734 3.810524 2.468166 19 H 2.195218 2.243930 3.760276 1.093494 4.100713 20 H 4.414951 4.158592 2.601936 4.215657 1.091696 21 H 3.848873 3.268341 3.419220 2.978634 2.219318 22 H 3.587742 2.130168 2.117788 3.287071 3.980563 23 H 3.883516 2.161443 2.137319 3.175247 2.944395 24 H 2.178495 3.908680 2.146520 3.354258 3.097483 25 H 2.168238 3.149401 2.127942 3.102245 4.035113 6 7 8 9 10 6 C 0.000000 7 C 3.356013 0.000000 8 C 3.539279 2.497908 0.000000 9 C 2.339758 4.034916 2.987734 0.000000 10 O 2.292501 4.750955 3.565652 1.392272 0.000000 11 C 1.462090 4.283261 3.625860 2.295244 1.415186 12 O 2.485908 5.158369 4.419454 3.416607 2.257688 13 O 3.543744 4.731528 3.375456 1.218113 2.257296 14 H 4.452829 3.633447 2.178393 4.545911 4.494427 15 H 3.225358 3.860814 2.186705 3.178056 2.794253 16 H 3.627385 2.151837 3.904018 5.235150 5.458507 17 H 4.530795 2.147543 3.176520 5.469169 5.787088 18 H 3.609473 2.211082 2.172340 2.911601 4.102727 19 H 3.233150 3.459971 3.490584 4.634355 4.278276 20 H 2.153103 3.228898 3.783116 2.308749 3.265342 21 H 1.081599 3.354019 4.169788 3.387104 3.338880 22 H 4.459908 1.122490 2.905221 4.867515 5.692902 23 H 3.260625 1.118056 3.431252 4.240143 5.003953 24 H 3.779650 3.458234 1.118804 2.514082 3.123446 25 H 4.593423 2.787036 1.119851 4.020615 4.655823 11 12 13 14 15 11 C 0.000000 12 O 1.221569 0.000000 13 O 3.431684 4.460356 0.000000 14 H 4.124294 4.347257 5.115042 0.000000 15 H 2.507567 2.747147 3.890143 1.798023 0.000000 16 H 4.459377 4.926453 6.214864 3.929433 4.234392 17 H 5.050020 5.511769 6.229399 2.852305 3.868066 18 H 4.334199 5.448554 3.089564 4.268227 4.042995 19 H 3.162762 3.134600 5.666481 2.599423 2.483025 20 H 3.301148 4.487261 3.018203 5.494288 4.550342 21 H 2.286348 2.990895 4.569487 4.866299 3.889782 22 H 5.336639 6.200503 5.377199 3.992474 4.591466 23 H 4.475856 5.408897 4.995226 4.649301 4.632285 24 H 3.606158 4.420540 2.588183 2.792224 2.311334 25 H 4.724441 5.452012 4.223372 2.284325 2.993276 16 17 18 19 20 16 H 0.000000 17 H 1.802235 0.000000 18 H 4.272101 4.053763 0.000000 19 H 2.474759 2.737554 4.856478 0.000000 20 H 4.428261 5.162929 2.563560 4.918643 0.000000 21 H 3.100277 4.380768 4.137852 3.141955 2.593291 22 H 2.786674 2.231890 2.481845 4.273015 4.076699 23 H 2.290321 2.963335 2.574216 3.999663 2.810752 24 H 4.917561 4.287208 2.449052 4.231294 3.898006 25 H 4.261419 3.096241 2.562007 4.097380 4.656743 21 22 23 24 25 21 H 0.000000 22 H 4.464966 0.000000 23 H 3.036013 1.800822 0.000000 24 H 4.618943 3.876096 4.257497 0.000000 25 H 5.125106 2.753224 3.835419 1.802870 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.043678 0.568662 1.505942 2 6 0 -2.627620 0.643204 -0.438203 3 6 0 -1.101671 -1.327687 -0.152778 4 6 0 -1.562758 1.297306 0.343546 5 6 0 0.708393 -0.747028 -1.201248 6 6 0 0.703560 0.665509 -1.358579 7 6 0 -2.294681 -0.752793 -0.846922 8 6 0 -1.009054 -0.946969 1.285918 9 6 0 1.653698 -1.037813 -0.066139 10 8 0 2.222758 0.182254 0.288863 11 6 0 1.446901 1.241546 -0.239056 12 8 0 1.684599 2.371116 0.160699 13 8 0 2.063674 -2.063900 0.446565 14 1 0 -1.704922 0.800853 2.384224 15 1 0 -0.020069 0.941660 1.772401 16 1 0 -2.874695 1.260168 -1.338827 17 1 0 -3.546135 0.634343 0.212161 18 1 0 -0.908333 -2.395753 -0.329614 19 1 0 -1.444881 2.384420 0.339304 20 1 0 0.617853 -1.352107 -2.105395 21 1 0 0.128366 1.194570 -2.106312 22 1 0 -3.170125 -1.410389 -0.599639 23 1 0 -2.137781 -0.819902 -1.951878 24 1 0 -0.073150 -1.368691 1.730839 25 1 0 -1.872913 -1.408549 1.828834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1753371 0.7693401 0.6191134 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.0462631476 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004020 0.002423 -0.004050 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.132309621238E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0003 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 -0.003398171 0.005237887 -0.008709862 2 6 -0.013135945 -0.025011255 0.005017970 3 6 -0.016768871 -0.004469234 -0.005213712 4 6 0.002966976 0.011602344 0.002512498 5 6 0.033415122 -0.004752141 0.014915880 6 6 0.043481668 -0.006798626 0.028949423 7 6 -0.013818291 0.026998119 -0.005742853 8 6 -0.007092168 -0.005983467 -0.007026947 9 6 -0.002219197 -0.006050737 -0.036592547 10 8 -0.004603756 0.000762348 0.041255763 11 6 -0.014306865 0.004512021 -0.040218969 12 8 0.001143703 -0.001686419 0.010723543 13 8 -0.000796775 0.001805284 0.008349767 14 1 0.001739167 -0.000102021 0.002920022 15 1 -0.003273435 -0.001081077 0.001156686 16 1 0.000931088 -0.002484743 -0.002690583 17 1 0.003389642 -0.001106520 0.001779149 18 1 -0.003614053 0.000701774 -0.005299659 19 1 -0.006676334 -0.001653364 -0.007983030 20 1 0.005155993 0.010774716 0.005033052 21 1 -0.006134229 -0.004694448 -0.001670374 22 1 0.003488378 0.001904906 -0.000919910 23 1 -0.000743687 -0.000648436 -0.003690388 24 1 -0.002079628 0.001408103 0.001971049 25 1 0.002949669 0.000814987 0.001174032 ------------------------------------------------------------------- Cartesian Forces: Max 0.043481668 RMS 0.012791195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037452632 RMS 0.005352891 Search for a saddle point. Step number 7 out of a maximum of 150 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 --- -0.02546 -0.00098 0.00032 0.00159 0.00337 Eigenvalues --- 0.01071 0.01412 0.01431 0.01666 0.01853 Eigenvalues --- 0.02189 0.02434 0.02490 0.02677 0.02757 Eigenvalues --- 0.03051 0.03454 0.03547 0.03575 0.03682 Eigenvalues --- 0.03788 0.03847 0.03952 0.04081 0.04141 Eigenvalues --- 0.04337 0.04522 0.05060 0.05811 0.06538 Eigenvalues --- 0.06763 0.07061 0.07527 0.08049 0.08439 Eigenvalues --- 0.09091 0.09335 0.09584 0.11537 0.12068 Eigenvalues --- 0.12906 0.13815 0.16053 0.17095 0.21827 Eigenvalues --- 0.22219 0.24629 0.27406 0.28129 0.29893 Eigenvalues --- 0.34868 0.35577 0.37657 0.37784 0.38064 Eigenvalues --- 0.38085 0.38338 0.38537 0.38787 0.39273 Eigenvalues --- 0.41589 0.41923 0.42152 0.44098 0.50514 Eigenvalues --- 0.63998 0.93852 1.28900 1.30426 Eigenvectors required to have negative eigenvalues: R13 R9 D92 D78 D93 1 -0.63483 -0.58085 0.16397 -0.16340 0.13275 D86 D80 D74 A32 D75 1 -0.10505 0.10419 0.09250 0.08199 -0.08187 RFO step: Lambda0=2.602221554D-02 Lambda=-3.17225437D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.04279719 RMS(Int)= 0.00445633 Iteration 2 RMS(Cart)= 0.00746942 RMS(Int)= 0.00051577 Iteration 3 RMS(Cart)= 0.00001179 RMS(Int)= 0.00051570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77187 -0.00108 0.00000 -0.01249 -0.01253 2.75934 R2 2.89489 -0.00143 0.00000 -0.00407 -0.00444 2.89045 R3 2.12335 0.00328 0.00000 0.00659 0.00659 2.12993 R4 2.11945 0.00359 0.00000 0.00737 0.00737 2.12682 R5 2.78561 -0.00721 0.00000 -0.01801 -0.01711 2.76850 R6 2.81988 0.02521 0.00000 0.03764 0.03827 2.85814 R7 2.11516 0.00371 0.00000 0.00323 0.00323 2.11838 R8 2.12686 0.00391 0.00000 0.00584 0.00584 2.13270 R9 4.10240 -0.03745 0.00000 -0.02420 -0.02405 4.07834 R10 2.82551 -0.00735 0.00000 -0.01341 -0.01377 2.81174 R11 2.81776 -0.00257 0.00000 -0.00947 -0.00957 2.80820 R12 2.07820 0.00190 0.00000 0.00273 0.00273 2.08093 R13 5.48756 -0.02690 0.00000 0.26259 0.26225 5.74981 R14 2.06640 0.00286 0.00000 0.00404 0.00404 2.07044 R15 2.68583 0.00156 0.00000 -0.00593 -0.00606 2.67977 R16 2.84505 -0.00320 0.00000 -0.00167 -0.00188 2.84317 R17 2.06301 0.00139 0.00000 0.00068 0.00068 2.06369 R18 2.76295 -0.00035 0.00000 -0.00433 -0.00412 2.75883 R19 2.04393 0.00168 0.00000 0.00164 0.00164 2.04557 R20 2.12120 0.00382 0.00000 0.00387 0.00387 2.12507 R21 2.11282 0.00375 0.00000 0.00379 0.00379 2.11661 R22 2.11423 0.00310 0.00000 0.00495 0.00495 2.11918 R23 2.11621 0.00327 0.00000 0.00556 0.00556 2.12177 R24 2.63101 0.00725 0.00000 0.00300 0.00281 2.63382 R25 2.30190 0.00490 0.00000 0.00361 0.00361 2.30551 R26 2.67431 0.00661 0.00000 0.00797 0.00809 2.68240 R27 2.30843 0.00540 0.00000 0.00383 0.00383 2.31226 A1 1.96671 0.00125 0.00000 0.00666 0.00633 1.97304 A2 1.88444 -0.00023 0.00000 -0.00017 -0.00005 1.88439 A3 1.92415 -0.00026 0.00000 -0.00260 -0.00254 1.92160 A4 1.90712 0.00023 0.00000 -0.00292 -0.00276 1.90436 A5 1.92041 -0.00110 0.00000 0.00212 0.00215 1.92256 A6 1.85737 0.00006 0.00000 -0.00377 -0.00382 1.85355 A7 1.98144 -0.00282 0.00000 -0.00036 -0.00010 1.98134 A8 1.91941 0.00116 0.00000 0.00999 0.00977 1.92918 A9 1.86146 0.00060 0.00000 0.00129 0.00134 1.86280 A10 1.92253 0.00154 0.00000 -0.00275 -0.00273 1.91980 A11 1.91028 0.00039 0.00000 -0.00804 -0.00823 1.90204 A12 1.86414 -0.00081 0.00000 -0.00016 -0.00016 1.86397 A13 1.91582 -0.00433 0.00000 -0.01764 -0.01797 1.89784 A14 1.92401 -0.00115 0.00000 0.01278 0.01375 1.93775 A15 1.60633 -0.00039 0.00000 -0.03857 -0.03885 1.56749 A16 1.98157 0.00464 0.00000 0.01968 0.01868 2.00025 A17 2.02533 -0.00120 0.00000 0.00189 0.00173 2.02706 A18 1.97382 0.00081 0.00000 0.00981 0.00977 1.98359 A19 2.04371 0.00397 0.00000 0.02870 0.02602 2.06973 A20 1.65113 -0.00226 0.00000 -0.04220 -0.04139 1.60973 A21 2.04742 0.00093 0.00000 0.01474 0.01239 2.05981 A22 1.72783 -0.00341 0.00000 -0.05046 -0.04984 1.67799 A23 2.11409 -0.00243 0.00000 0.00490 0.00218 2.11627 A24 1.70106 -0.00012 0.00000 -0.02299 -0.02284 1.67822 A25 1.89279 0.00344 0.00000 0.01410 0.01371 1.90650 A26 1.67873 0.00098 0.00000 -0.00826 -0.00872 1.67002 A27 1.75442 -0.00594 0.00000 -0.04063 -0.04045 1.71397 A28 1.85204 -0.00313 0.00000 -0.00070 -0.00020 1.85184 A29 2.04754 0.00631 0.00000 0.03847 0.03829 2.08583 A30 2.17664 -0.00200 0.00000 -0.01371 -0.01464 2.16200 A31 1.72541 0.00039 0.00000 -0.03072 -0.03130 1.69411 A32 1.43260 0.00241 0.00000 -0.02305 -0.02249 1.41011 A33 1.45429 0.00001 0.00000 -0.00820 -0.00827 1.44602 A34 1.88081 -0.00094 0.00000 0.00131 0.00078 1.88159 A35 2.17059 0.00339 0.00000 0.01084 0.00983 2.18042 A36 2.22308 -0.00199 0.00000 -0.02024 -0.02062 2.20246 A37 1.99387 -0.00284 0.00000 0.00216 0.00102 1.99489 A38 1.88989 0.00032 0.00000 -0.01181 -0.01143 1.87847 A39 1.93709 0.00105 0.00000 -0.00531 -0.00505 1.93203 A40 1.87001 0.00131 0.00000 0.01073 0.01092 1.88093 A41 1.90050 0.00098 0.00000 0.00332 0.00382 1.90432 A42 1.86711 -0.00072 0.00000 0.00133 0.00107 1.86818 A43 1.97120 0.00164 0.00000 0.00488 0.00452 1.97572 A44 1.91211 -0.00099 0.00000 -0.00295 -0.00275 1.90936 A45 1.89730 -0.00036 0.00000 -0.00467 -0.00468 1.89262 A46 1.91709 -0.00041 0.00000 0.00190 0.00204 1.91914 A47 1.89085 -0.00014 0.00000 0.00285 0.00293 1.89378 A48 1.87249 0.00022 0.00000 -0.00239 -0.00246 1.87002 A49 1.85420 0.01249 0.00000 0.01264 0.01188 1.86608 A50 2.33417 0.00119 0.00000 0.00974 0.00947 2.34364 A51 2.08666 -0.01271 0.00000 -0.01586 -0.01616 2.07050 A52 1.91425 -0.01460 0.00000 -0.00957 -0.00959 1.90465 A53 1.84363 0.01058 0.00000 0.01302 0.01265 1.85628 A54 2.36572 0.00416 0.00000 0.01472 0.01393 2.37965 A55 2.05262 -0.01280 0.00000 -0.01474 -0.01566 2.03695 D1 0.60727 -0.00173 0.00000 -0.08054 -0.08098 0.52630 D2 -1.18270 0.00261 0.00000 -0.00577 -0.00546 -1.18815 D3 -2.94285 0.00380 0.00000 0.04061 0.04115 -2.90170 D4 -1.50057 -0.00265 0.00000 -0.08094 -0.08147 -1.58204 D5 2.99264 0.00169 0.00000 -0.00616 -0.00595 2.98670 D6 1.23249 0.00288 0.00000 0.04021 0.04066 1.27315 D7 2.76027 -0.00245 0.00000 -0.07494 -0.07552 2.68475 D8 0.97030 0.00188 0.00000 -0.00016 0.00000 0.97030 D9 -0.78985 0.00307 0.00000 0.04621 0.04660 -0.74325 D10 0.30642 0.00040 0.00000 0.05764 0.05749 0.36391 D11 2.44942 0.00029 0.00000 0.06133 0.06125 2.51068 D12 -1.79262 -0.00021 0.00000 0.05415 0.05414 -1.73848 D13 2.40124 0.00108 0.00000 0.05972 0.05962 2.46087 D14 -1.73895 0.00096 0.00000 0.06341 0.06339 -1.67556 D15 0.30219 0.00046 0.00000 0.05623 0.05627 0.35847 D16 -1.84865 0.00066 0.00000 0.05469 0.05464 -1.79401 D17 0.29435 0.00054 0.00000 0.05837 0.05840 0.35275 D18 2.33549 0.00004 0.00000 0.05119 0.05129 2.38677 D19 -0.89832 0.00450 0.00000 0.03859 0.03904 -0.85927 D20 0.84561 0.00103 0.00000 -0.03039 -0.03068 0.81493 D21 2.66832 -0.00215 0.00000 -0.09019 -0.08996 2.57836 D22 -3.06117 0.00365 0.00000 0.03478 0.03516 -3.02601 D23 -1.31724 0.00018 0.00000 -0.03421 -0.03457 -1.35181 D24 0.50547 -0.00301 0.00000 -0.09400 -0.09385 0.41162 D25 1.20689 0.00369 0.00000 0.02923 0.02963 1.23653 D26 2.95082 0.00022 0.00000 -0.03975 -0.04009 2.91073 D27 -1.50965 -0.00297 0.00000 -0.09955 -0.09937 -1.60903 D28 0.21994 -0.00058 0.00000 0.03456 0.03481 0.25475 D29 2.30192 -0.00049 0.00000 0.04120 0.04124 2.34316 D30 -1.93684 -0.00057 0.00000 0.03271 0.03296 -1.90388 D31 2.38109 0.00006 0.00000 0.04531 0.04548 2.42657 D32 -1.82011 0.00016 0.00000 0.05196 0.05190 -1.76820 D33 0.22431 0.00008 0.00000 0.04346 0.04363 0.26794 D34 -1.85751 0.00020 0.00000 0.03873 0.03887 -1.81865 D35 0.22447 0.00030 0.00000 0.04538 0.04529 0.26976 D36 2.26889 0.00022 0.00000 0.03689 0.03701 2.30591 D37 0.91655 0.00390 0.00000 -0.01905 -0.02036 0.89620 D38 2.82413 0.00170 0.00000 -0.01977 -0.02089 2.80323 D39 -1.24137 -0.00174 0.00000 -0.04804 -0.04874 -1.29011 D40 -1.27881 0.00187 0.00000 -0.04071 -0.04108 -1.31989 D41 0.62877 -0.00033 0.00000 -0.04144 -0.04162 0.58715 D42 2.84645 -0.00377 0.00000 -0.06970 -0.06947 2.77698 D43 2.98756 0.00140 0.00000 -0.03772 -0.03791 2.94965 D44 -1.38805 -0.00081 0.00000 -0.03845 -0.03844 -1.42649 D45 0.82963 -0.00424 0.00000 -0.06671 -0.06629 0.76334 D46 -1.48823 -0.00170 0.00000 -0.08061 -0.08061 -1.56884 D47 2.70179 -0.00128 0.00000 -0.07457 -0.07448 2.62731 D48 0.68813 -0.00162 0.00000 -0.08343 -0.08352 0.60461 D49 0.67389 -0.00316 0.00000 -0.06311 -0.06293 0.61096 D50 -1.41927 -0.00273 0.00000 -0.05707 -0.05680 -1.47607 D51 2.85025 -0.00308 0.00000 -0.06592 -0.06584 2.78441 D52 3.00476 0.00185 0.00000 -0.02456 -0.02454 2.98022 D53 0.91160 0.00228 0.00000 -0.01852 -0.01841 0.89319 D54 -1.10206 0.00194 0.00000 -0.02738 -0.02745 -1.12951 D55 1.20229 -0.00125 0.00000 0.01423 0.01437 1.21665 D56 -0.93793 -0.00082 0.00000 0.01322 0.01323 -0.92469 D57 -2.97816 -0.00077 0.00000 0.01340 0.01337 -2.96479 D58 -0.95537 0.00193 0.00000 0.01317 0.01340 -0.94197 D59 -3.09559 0.00236 0.00000 0.01217 0.01227 -3.08332 D60 1.14736 0.00241 0.00000 0.01235 0.01240 1.15976 D61 2.97276 -0.00191 0.00000 -0.02029 -0.02010 2.95266 D62 0.83254 -0.00148 0.00000 -0.02129 -0.02123 0.81132 D63 -1.20769 -0.00143 0.00000 -0.02111 -0.02110 -1.22878 D64 0.92214 -0.00075 0.00000 -0.02576 -0.02485 0.89729 D65 -0.94293 -0.00005 0.00000 -0.02732 -0.02699 -0.96992 D66 3.08364 0.00267 0.00000 -0.01456 -0.01401 3.06963 D67 -1.14407 -0.00372 0.00000 -0.03689 -0.03673 -1.18080 D68 -3.00914 -0.00302 0.00000 -0.03846 -0.03886 -3.04800 D69 1.01743 -0.00030 0.00000 -0.02569 -0.02589 0.99154 D70 2.98761 -0.00026 0.00000 -0.02254 -0.02225 2.96537 D71 1.12254 0.00044 0.00000 -0.02410 -0.02438 1.09816 D72 -1.13407 0.00316 0.00000 -0.01134 -0.01141 -1.14548 D73 0.16634 0.00071 0.00000 0.02744 0.02659 0.19293 D74 1.64052 0.00327 0.00000 -0.00619 -0.00668 1.63384 D75 -1.36851 -0.00001 0.00000 0.05686 0.05709 -1.31141 D76 -1.62072 -0.00038 0.00000 0.03175 0.03137 -1.58936 D77 -0.14654 0.00218 0.00000 -0.00189 -0.00190 -0.14845 D78 3.12761 -0.00111 0.00000 0.06117 0.06187 -3.09370 D79 2.13662 -0.00074 0.00000 0.00821 0.00734 2.14395 D80 -2.67239 0.00182 0.00000 -0.02543 -0.02594 -2.69832 D81 0.60177 -0.00146 0.00000 0.03763 0.03784 0.63961 D82 -2.02864 0.00029 0.00000 0.01402 0.01462 -2.01402 D83 1.25594 -0.00734 0.00000 -0.04149 -0.04115 1.21479 D84 -0.08675 0.00358 0.00000 0.02598 0.02611 -0.06065 D85 -3.08536 -0.00404 0.00000 -0.02953 -0.02966 -3.11501 D86 2.38063 0.00770 0.00000 0.07603 0.07585 2.45648 D87 -0.61797 0.00007 0.00000 0.02052 0.02008 -0.59789 D88 2.01417 -0.00449 0.00000 -0.06124 -0.06182 1.95235 D89 -1.36344 0.00460 0.00000 0.00788 0.00752 -1.35591 D90 0.32438 -0.00573 0.00000 -0.02164 -0.02172 0.30266 D91 -3.05322 0.00336 0.00000 0.04748 0.04762 -3.00560 D92 -2.95494 -0.00179 0.00000 -0.08401 -0.08349 -3.03843 D93 -0.04936 0.00730 0.00000 -0.01489 -0.01415 -0.06351 D94 0.29790 -0.01092 0.00000 -0.04434 -0.04398 0.25392 D95 -2.96233 -0.00361 0.00000 0.00381 0.00355 -2.95879 D96 -0.38898 0.01215 0.00000 0.04302 0.04258 -0.34640 D97 2.93848 0.00299 0.00000 -0.01529 -0.01473 2.92375 Item Value Threshold Converged? Maximum Force 0.037453 0.000450 NO RMS Force 0.005353 0.000300 NO Maximum Displacement 0.189381 0.001800 NO RMS Displacement 0.044582 0.001200 NO Predicted change in Energy=-3.268793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.002277 -0.467064 2.202303 2 6 0 3.429389 -0.978412 0.195442 3 6 0 2.278066 1.255689 0.387150 4 6 0 2.361288 -1.374902 1.116454 5 6 0 0.336242 0.984800 -0.514857 6 6 0 0.058268 -0.401952 -0.617706 7 6 0 3.267443 0.423286 -0.349136 8 6 0 2.225694 1.004720 1.850900 9 6 0 -0.448540 1.481031 0.668996 10 8 0 -1.194798 0.402955 1.141664 11 6 0 -0.693836 -0.795823 0.569958 12 8 0 -1.085677 -1.845394 1.061938 13 8 0 -0.601228 2.572203 1.192916 14 1 0 2.631324 -0.731911 3.099263 15 1 0 0.932331 -0.634506 2.508649 16 1 0 3.512122 -1.710675 -0.649297 17 1 0 4.396305 -1.037795 0.774432 18 1 0 2.248766 2.323756 0.120745 19 1 0 2.026044 -2.415810 1.183769 20 1 0 0.503201 1.568703 -1.422474 21 1 0 0.501177 -1.070591 -1.344681 22 1 0 4.266705 0.934079 -0.277386 23 1 0 2.989464 0.396900 -1.433837 24 1 0 1.416745 1.625907 2.317072 25 1 0 3.198701 1.334275 2.304016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.515078 0.000000 3 C 2.517681 2.520616 0.000000 4 C 1.460180 1.465028 2.731084 0.000000 5 C 3.502362 3.731794 2.158166 3.511436 0.000000 6 C 3.425764 3.515390 2.947035 3.042671 1.418071 7 C 2.983825 1.512465 1.487910 2.490492 2.989097 8 C 1.529558 2.849954 1.486033 2.494073 3.027744 9 C 3.486059 4.616432 2.750381 4.031340 1.504538 10 O 3.478962 4.917989 3.654755 3.975822 2.329525 11 C 3.168857 4.144223 3.615844 3.157179 2.325618 12 O 3.568709 4.678493 4.624589 3.479354 3.538097 13 O 4.127256 5.463304 3.266925 4.935786 2.513004 14 H 1.127112 3.021564 3.380962 2.101877 4.612631 15 H 1.125464 3.421183 3.143979 2.127983 3.481245 16 H 3.458009 1.120999 3.375860 2.134254 4.167718 17 H 2.845333 1.128576 3.145949 2.090912 4.715641 18 H 3.490318 3.507672 1.101180 3.831993 2.419617 19 H 2.198997 2.238812 3.765372 1.095632 4.159917 20 H 4.419341 4.203334 2.553989 4.308532 1.092056 21 H 3.898543 3.309819 3.401199 3.099969 2.222710 22 H 3.638639 2.140628 2.121256 3.302241 3.937958 23 H 3.865551 2.177055 2.135321 3.168260 2.868752 24 H 2.176361 3.915932 2.145585 3.367269 3.098118 25 H 2.164855 3.138124 2.127938 3.074280 4.032599 6 7 8 9 10 6 C 0.000000 7 C 3.324447 0.000000 8 C 3.573580 2.502692 0.000000 9 C 2.336254 3.995490 2.962313 0.000000 10 O 2.305089 4.704731 3.544700 1.393759 0.000000 11 C 1.459911 4.245314 3.661478 2.292170 1.419465 12 O 2.492658 5.107611 4.439684 3.409612 2.252407 13 O 3.543852 4.686403 3.298701 1.220025 2.249575 14 H 4.532698 3.691962 2.176886 4.504317 4.445146 15 H 3.254561 3.839089 2.189174 3.125161 2.733067 16 H 3.693624 2.168814 3.908869 5.254686 5.461691 17 H 4.600099 2.161364 3.168944 5.461513 5.785417 18 H 3.573944 2.206870 2.175735 2.878581 4.073069 19 H 3.342616 3.457071 3.490695 4.644774 4.280307 20 H 2.174648 3.178846 3.741661 2.299509 3.288916 21 H 1.082469 3.297727 4.182417 3.386389 3.351057 22 H 4.428514 1.124537 2.949630 4.840282 5.667787 23 H 3.145813 1.120064 3.426702 4.173382 4.913379 24 H 3.817145 3.461220 1.121422 2.493278 3.114058 25 H 4.627446 2.806036 1.122793 3.999649 4.639100 11 12 13 14 15 11 C 0.000000 12 O 1.223595 0.000000 13 O 3.426405 4.446010 0.000000 14 H 4.178296 4.382538 5.000071 0.000000 15 H 2.535541 2.762532 3.790243 1.801357 0.000000 16 H 4.473658 4.907773 6.217430 3.973096 4.217355 17 H 5.099990 5.548604 6.179203 2.934887 3.894774 18 H 4.311899 5.420901 3.055118 4.284276 4.023233 19 H 3.224728 3.165916 5.637633 2.621259 2.474784 20 H 3.315669 4.511418 3.011153 5.501621 4.526810 21 H 2.273630 2.985003 4.574346 4.939724 3.901822 22 H 5.321421 6.177966 5.342472 4.105088 4.619578 23 H 4.359413 5.278594 4.952256 4.685240 4.564953 24 H 3.656739 4.459530 2.496281 2.765199 2.319661 25 H 4.764044 5.478042 4.148068 2.285488 3.009054 16 17 18 19 20 16 H 0.000000 17 H 1.805977 0.000000 18 H 4.297170 4.042184 0.000000 19 H 2.462880 2.772115 4.862419 0.000000 20 H 4.517269 5.174599 2.449209 4.998789 0.000000 21 H 3.155797 4.434381 4.089393 3.244671 2.640441 22 H 2.775327 2.238616 2.482295 4.286875 3.984713 23 H 2.308798 2.985633 2.584208 3.961235 2.748591 24 H 4.931808 4.284019 2.450124 4.241591 3.849940 25 H 4.253470 3.066039 2.578395 4.085733 4.605149 21 22 23 24 25 21 H 0.000000 22 H 4.397389 0.000000 23 H 2.890165 1.804795 0.000000 24 H 4.638729 3.915624 4.248908 0.000000 25 H 5.135465 2.822131 3.859274 1.805709 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.042786 0.511880 1.531271 2 6 0 -2.636305 0.663655 -0.408647 3 6 0 -1.087560 -1.314208 -0.201391 4 6 0 -1.614828 1.288778 0.435222 5 6 0 0.725152 -0.738600 -1.221407 6 6 0 0.739246 0.669310 -1.390276 7 6 0 -2.247551 -0.709266 -0.910153 8 6 0 -1.010088 -0.990659 1.246921 9 6 0 1.644741 -1.029620 -0.066721 10 8 0 2.203425 0.186249 0.323277 11 6 0 1.464043 1.247028 -0.262334 12 8 0 1.680898 2.371705 0.168084 13 8 0 2.020117 -2.049855 0.487061 14 1 0 -1.664798 0.699718 2.452249 15 1 0 -0.007806 0.883959 1.770105 16 1 0 -2.893086 1.329134 -1.273423 17 1 0 -3.568098 0.573883 0.221738 18 1 0 -0.876428 -2.370508 -0.429974 19 1 0 -1.472841 2.375122 0.445468 20 1 0 0.623445 -1.384300 -2.096228 21 1 0 0.146249 1.212595 -2.114800 22 1 0 -3.131702 -1.388446 -0.763263 23 1 0 -2.032776 -0.683119 -2.009122 24 1 0 -0.079193 -1.433175 1.688736 25 1 0 -1.882874 -1.469445 1.766221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1670795 0.7683308 0.6237387 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 483.9730342496 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008828 0.003307 -0.000255 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.102772439285E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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 -0.002856606 0.003265075 -0.005093465 2 6 -0.007985821 -0.011844305 0.000906841 3 6 -0.016640487 -0.002151497 -0.005898731 4 6 0.001151647 0.008358692 0.001296516 5 6 0.025802535 -0.005582198 0.012697242 6 6 0.036071162 -0.004340480 0.025793749 7 6 -0.008411524 0.012795486 -0.002768292 8 6 -0.004624132 -0.003412570 -0.003840569 9 6 -0.003510385 -0.003791795 -0.028186944 10 8 -0.000831890 -0.001704011 0.032003728 11 6 -0.012992176 0.005324593 -0.031040402 12 8 0.001622690 -0.000155008 0.006798699 13 8 -0.000501731 0.000630117 0.004898745 14 1 0.000515575 0.000331088 0.001951612 15 1 -0.001970045 -0.000892430 0.000488168 16 1 0.000522800 -0.001140438 -0.001481146 17 1 0.001961173 -0.000287140 0.000563788 18 1 -0.002128642 0.000284374 -0.003607602 19 1 -0.005044226 -0.000909409 -0.006305450 20 1 0.004203167 0.007323587 0.004463770 21 1 -0.006461190 -0.003052356 -0.002665824 22 1 0.001878524 0.000725005 -0.001000583 23 1 -0.000617781 -0.001069704 -0.001928932 24 1 -0.000904563 0.000824367 0.001453888 25 1 0.001751927 0.000470958 0.000501193 ------------------------------------------------------------------- Cartesian Forces: Max 0.036071162 RMS 0.009745463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029729153 RMS 0.003908246 Search for a saddle point. Step number 8 out of a maximum of 150 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 --- -0.02277 -0.00057 0.00075 0.00244 0.00360 Eigenvalues --- 0.01042 0.01408 0.01420 0.01652 0.01826 Eigenvalues --- 0.02207 0.02408 0.02455 0.02621 0.02737 Eigenvalues --- 0.03022 0.03351 0.03537 0.03573 0.03665 Eigenvalues --- 0.03763 0.03834 0.03941 0.04025 0.04103 Eigenvalues --- 0.04281 0.04458 0.05028 0.05748 0.06522 Eigenvalues --- 0.06758 0.07054 0.07516 0.07989 0.08431 Eigenvalues --- 0.08792 0.09315 0.09571 0.11515 0.11943 Eigenvalues --- 0.12547 0.13676 0.15960 0.16941 0.21747 Eigenvalues --- 0.22094 0.24570 0.27357 0.28012 0.29840 Eigenvalues --- 0.34813 0.35498 0.37657 0.37784 0.38064 Eigenvalues --- 0.38083 0.38337 0.38533 0.38771 0.39263 Eigenvalues --- 0.41586 0.41920 0.42138 0.44061 0.50434 Eigenvalues --- 0.63932 0.93576 1.28897 1.30429 Eigenvectors required to have negative eigenvalues: R9 R13 D92 D78 D93 1 -0.63618 -0.60006 0.15676 -0.15547 0.12264 D86 D80 D74 A32 D76 1 -0.11372 0.10726 0.09370 0.07788 -0.07617 RFO step: Lambda0=2.099200724D-02 Lambda=-2.21485537D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.03911733 RMS(Int)= 0.00230928 Iteration 2 RMS(Cart)= 0.00363111 RMS(Int)= 0.00056365 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00056364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75934 0.00013 0.00000 -0.00801 -0.00796 2.75138 R2 2.89045 -0.00113 0.00000 0.00018 -0.00008 2.89036 R3 2.12993 0.00176 0.00000 0.00433 0.00433 2.13426 R4 2.12682 0.00214 0.00000 0.00578 0.00578 2.13260 R5 2.76850 -0.00357 0.00000 -0.00904 -0.00832 2.76018 R6 2.85814 0.01138 0.00000 0.02630 0.02673 2.88487 R7 2.11838 0.00190 0.00000 0.00148 0.00148 2.11986 R8 2.13270 0.00198 0.00000 0.00385 0.00385 2.13655 R9 4.07834 -0.02973 0.00000 0.11264 0.11256 4.19090 R10 2.81174 -0.00371 0.00000 -0.01486 -0.01507 2.79668 R11 2.80820 -0.00126 0.00000 -0.01269 -0.01273 2.79546 R12 2.08093 0.00121 0.00000 -0.00052 -0.00052 2.08040 R13 5.74981 -0.02129 0.00000 0.22640 0.22630 5.97612 R14 2.07044 0.00202 0.00000 0.00349 0.00349 2.07393 R15 2.67977 -0.00199 0.00000 -0.04062 -0.04115 2.63862 R16 2.84317 -0.00354 0.00000 -0.02165 -0.02166 2.82150 R17 2.06369 0.00085 0.00000 -0.00017 -0.00017 2.06352 R18 2.75883 -0.00192 0.00000 -0.01401 -0.01407 2.74477 R19 2.04557 0.00103 0.00000 0.00332 0.00332 2.04889 R20 2.12507 0.00193 0.00000 0.00226 0.00226 2.12733 R21 2.11661 0.00205 0.00000 0.00324 0.00324 2.11986 R22 2.11918 0.00171 0.00000 0.00309 0.00309 2.12227 R23 2.12177 0.00186 0.00000 0.00463 0.00463 2.12640 R24 2.63382 0.00525 0.00000 0.01306 0.01322 2.64705 R25 2.30551 0.00273 0.00000 0.00443 0.00443 2.30995 R26 2.68240 0.00399 0.00000 0.01151 0.01159 2.69399 R27 2.31226 0.00235 0.00000 0.00391 0.00391 2.31617 A1 1.97304 0.00037 0.00000 0.00447 0.00378 1.97682 A2 1.88439 0.00019 0.00000 0.00272 0.00280 1.88718 A3 1.92160 -0.00014 0.00000 -0.00177 -0.00144 1.92016 A4 1.90436 0.00015 0.00000 -0.00399 -0.00361 1.90074 A5 1.92256 -0.00047 0.00000 0.00292 0.00296 1.92551 A6 1.85355 -0.00011 0.00000 -0.00501 -0.00511 1.84844 A7 1.98134 -0.00172 0.00000 -0.00033 -0.00080 1.98054 A8 1.92918 0.00081 0.00000 0.00869 0.00867 1.93785 A9 1.86280 0.00063 0.00000 0.00167 0.00194 1.86474 A10 1.91980 0.00070 0.00000 -0.00168 -0.00130 1.91850 A11 1.90204 0.00011 0.00000 -0.00875 -0.00888 1.89317 A12 1.86397 -0.00048 0.00000 0.00020 0.00010 1.86407 A13 1.89784 -0.00367 0.00000 -0.04918 -0.04933 1.84851 A14 1.93775 0.00003 0.00000 0.01418 0.01512 1.95287 A15 1.56749 -0.00022 0.00000 -0.03826 -0.03843 1.52905 A16 2.00025 0.00311 0.00000 0.02600 0.02493 2.02519 A17 2.02706 -0.00079 0.00000 0.00654 0.00495 2.03201 A18 1.98359 0.00032 0.00000 0.02067 0.02032 2.00391 A19 2.06973 0.00279 0.00000 0.01866 0.01650 2.08623 A20 1.60973 -0.00107 0.00000 -0.03749 -0.03685 1.57289 A21 2.05981 0.00034 0.00000 0.01251 0.01056 2.07037 A22 1.67799 -0.00311 0.00000 -0.03233 -0.03213 1.64586 A23 2.11627 -0.00187 0.00000 -0.00176 -0.00353 2.11274 A24 1.67822 -0.00002 0.00000 -0.03068 -0.03068 1.64754 A25 1.90650 0.00284 0.00000 0.00032 0.00026 1.90676 A26 1.67002 0.00118 0.00000 -0.01498 -0.01469 1.65532 A27 1.71397 -0.00467 0.00000 -0.04899 -0.04858 1.66539 A28 1.85184 -0.00214 0.00000 0.00118 0.00063 1.85248 A29 2.08583 0.00429 0.00000 0.04662 0.04614 2.13197 A30 2.16200 -0.00162 0.00000 -0.00767 -0.00921 2.15278 A31 1.69411 0.00009 0.00000 -0.00726 -0.00746 1.68665 A32 1.41011 0.00243 0.00000 -0.01352 -0.01296 1.39715 A33 1.44602 0.00051 0.00000 -0.00371 -0.00370 1.44232 A34 1.88159 -0.00035 0.00000 0.00517 0.00492 1.88651 A35 2.18042 0.00228 0.00000 0.01550 0.01539 2.19581 A36 2.20246 -0.00123 0.00000 -0.02476 -0.02454 2.17792 A37 1.99489 -0.00129 0.00000 -0.00064 -0.00222 1.99267 A38 1.87847 -0.00012 0.00000 -0.00841 -0.00781 1.87066 A39 1.93203 0.00022 0.00000 -0.00696 -0.00663 1.92540 A40 1.88093 0.00103 0.00000 0.01309 0.01337 1.89430 A41 1.90432 0.00055 0.00000 0.00266 0.00329 1.90761 A42 1.86818 -0.00033 0.00000 0.00078 0.00046 1.86865 A43 1.97572 0.00044 0.00000 0.00170 0.00092 1.97664 A44 1.90936 -0.00044 0.00000 -0.00147 -0.00105 1.90831 A45 1.89262 -0.00006 0.00000 -0.00444 -0.00441 1.88820 A46 1.91914 -0.00003 0.00000 0.00524 0.00535 1.92448 A47 1.89378 0.00009 0.00000 0.00189 0.00224 1.89602 A48 1.87002 -0.00002 0.00000 -0.00332 -0.00345 1.86657 A49 1.86608 0.00924 0.00000 0.03029 0.02908 1.89516 A50 2.34364 -0.00029 0.00000 -0.00922 -0.00948 2.33416 A51 2.07050 -0.00854 0.00000 -0.01659 -0.01681 2.05368 A52 1.90465 -0.01180 0.00000 -0.03510 -0.03640 1.86826 A53 1.85628 0.00816 0.00000 0.02901 0.02777 1.88406 A54 2.37965 0.00190 0.00000 -0.00284 -0.00339 2.37626 A55 2.03695 -0.00912 0.00000 -0.01665 -0.01705 2.01990 D1 0.52630 -0.00171 0.00000 -0.08434 -0.08454 0.44176 D2 -1.18815 0.00212 0.00000 -0.02868 -0.02837 -1.21652 D3 -2.90170 0.00268 0.00000 0.02518 0.02578 -2.87592 D4 -1.58204 -0.00226 0.00000 -0.08402 -0.08432 -1.66636 D5 2.98670 0.00157 0.00000 -0.02836 -0.02815 2.95855 D6 1.27315 0.00214 0.00000 0.02549 0.02601 1.29915 D7 2.68475 -0.00216 0.00000 -0.07863 -0.07903 2.60572 D8 0.97030 0.00167 0.00000 -0.02297 -0.02286 0.94744 D9 -0.74325 0.00224 0.00000 0.03088 0.03130 -0.71195 D10 0.36391 0.00032 0.00000 0.06116 0.06130 0.42521 D11 2.51068 0.00027 0.00000 0.06803 0.06809 2.57876 D12 -1.73848 -0.00003 0.00000 0.06077 0.06095 -1.67754 D13 2.46087 0.00091 0.00000 0.06473 0.06477 2.52564 D14 -1.67556 0.00085 0.00000 0.07160 0.07156 -1.60400 D15 0.35847 0.00055 0.00000 0.06434 0.06442 0.42289 D16 -1.79401 0.00059 0.00000 0.05803 0.05819 -1.73583 D17 0.35275 0.00053 0.00000 0.06490 0.06497 0.41772 D18 2.38677 0.00024 0.00000 0.05764 0.05784 2.44461 D19 -0.85927 0.00299 0.00000 0.02236 0.02271 -0.83656 D20 0.81493 0.00048 0.00000 -0.03578 -0.03567 0.77926 D21 2.57836 -0.00197 0.00000 -0.09342 -0.09287 2.48549 D22 -3.02601 0.00272 0.00000 0.01806 0.01824 -3.00777 D23 -1.35181 0.00021 0.00000 -0.04008 -0.04014 -1.39195 D24 0.41162 -0.00223 0.00000 -0.09772 -0.09734 0.31428 D25 1.23653 0.00252 0.00000 0.01241 0.01251 1.24904 D26 2.91073 0.00001 0.00000 -0.04573 -0.04587 2.86486 D27 -1.60903 -0.00244 0.00000 -0.10337 -0.10307 -1.71209 D28 0.25475 -0.00043 0.00000 0.06556 0.06575 0.32050 D29 2.34316 -0.00002 0.00000 0.07578 0.07576 2.41892 D30 -1.90388 -0.00038 0.00000 0.06803 0.06828 -1.83560 D31 2.42657 -0.00010 0.00000 0.07545 0.07558 2.50215 D32 -1.76820 0.00031 0.00000 0.08568 0.08559 -1.68261 D33 0.26794 -0.00004 0.00000 0.07793 0.07811 0.34604 D34 -1.81865 -0.00021 0.00000 0.06966 0.06986 -1.74879 D35 0.26976 0.00020 0.00000 0.07988 0.07987 0.34963 D36 2.30591 -0.00016 0.00000 0.07213 0.07238 2.37829 D37 0.89620 0.00213 0.00000 0.00458 0.00349 0.89969 D38 2.80323 0.00094 0.00000 -0.00013 -0.00166 2.80157 D39 -1.29011 -0.00149 0.00000 -0.02280 -0.02370 -1.31381 D40 -1.31989 0.00082 0.00000 -0.00279 -0.00277 -1.32266 D41 0.58715 -0.00037 0.00000 -0.00750 -0.00792 0.57922 D42 2.77698 -0.00281 0.00000 -0.03017 -0.02996 2.74703 D43 2.94965 0.00056 0.00000 -0.01156 -0.01099 2.93866 D44 -1.42649 -0.00063 0.00000 -0.01627 -0.01615 -1.44264 D45 0.76334 -0.00307 0.00000 -0.03894 -0.03818 0.72516 D46 -1.56884 -0.00133 0.00000 -0.08443 -0.08413 -1.65296 D47 2.62731 -0.00109 0.00000 -0.08259 -0.08224 2.54507 D48 0.60461 -0.00154 0.00000 -0.09199 -0.09190 0.51271 D49 0.61096 -0.00193 0.00000 -0.08573 -0.08572 0.52524 D50 -1.47607 -0.00169 0.00000 -0.08389 -0.08384 -1.55991 D51 2.78441 -0.00214 0.00000 -0.09329 -0.09350 2.69091 D52 2.98022 0.00131 0.00000 -0.01439 -0.01415 2.96607 D53 0.89319 0.00155 0.00000 -0.01255 -0.01227 0.88092 D54 -1.12951 0.00109 0.00000 -0.02194 -0.02193 -1.15144 D55 1.21665 -0.00104 0.00000 -0.01519 -0.01509 1.20157 D56 -0.92469 -0.00076 0.00000 -0.01837 -0.01837 -0.94306 D57 -2.96479 -0.00076 0.00000 -0.01840 -0.01852 -2.98331 D58 -0.94197 0.00148 0.00000 0.01939 0.01990 -0.92208 D59 -3.08332 0.00176 0.00000 0.01620 0.01662 -3.06671 D60 1.15976 0.00175 0.00000 0.01617 0.01647 1.17623 D61 2.95266 -0.00114 0.00000 -0.04378 -0.04363 2.90904 D62 0.81132 -0.00086 0.00000 -0.04696 -0.04690 0.76441 D63 -1.22878 -0.00086 0.00000 -0.04699 -0.04705 -1.27584 D64 0.89729 -0.00009 0.00000 -0.00085 -0.00069 0.89660 D65 -0.96992 0.00008 0.00000 -0.00598 -0.00578 -0.97570 D66 3.06963 0.00224 0.00000 0.01505 0.01517 3.08480 D67 -1.18080 -0.00243 0.00000 -0.01092 -0.01062 -1.19142 D68 -3.04800 -0.00226 0.00000 -0.01604 -0.01571 -3.06371 D69 0.99154 -0.00011 0.00000 0.00499 0.00524 0.99678 D70 2.96537 0.00010 0.00000 0.00324 0.00340 2.96877 D71 1.09816 0.00027 0.00000 -0.00188 -0.00169 1.09647 D72 -1.14548 0.00243 0.00000 0.01915 0.01926 -1.12622 D73 0.19293 0.00047 0.00000 -0.00111 -0.00140 0.19153 D74 1.63384 0.00302 0.00000 -0.01716 -0.01700 1.61684 D75 -1.31141 -0.00039 0.00000 0.00724 0.00731 -1.30410 D76 -1.58936 -0.00101 0.00000 0.01509 0.01471 -1.57465 D77 -0.14845 0.00155 0.00000 -0.00096 -0.00089 -0.14934 D78 -3.09370 -0.00187 0.00000 0.02344 0.02342 -3.07028 D79 2.14395 -0.00088 0.00000 -0.03635 -0.03718 2.10677 D80 -2.69832 0.00168 0.00000 -0.05241 -0.05278 -2.75110 D81 0.63961 -0.00174 0.00000 -0.02800 -0.02847 0.61114 D82 -2.01402 0.00031 0.00000 0.05641 0.05763 -1.95639 D83 1.21479 -0.00533 0.00000 -0.00902 -0.00822 1.20658 D84 -0.06065 0.00326 0.00000 0.05176 0.05293 -0.00772 D85 -3.11501 -0.00237 0.00000 -0.01367 -0.01292 -3.12793 D86 2.45648 0.00566 0.00000 0.12964 0.12947 2.58596 D87 -0.59789 0.00002 0.00000 0.06421 0.06363 -0.53426 D88 1.95235 -0.00374 0.00000 -0.05888 -0.06025 1.89211 D89 -1.35591 0.00313 0.00000 0.01692 0.01631 -1.33960 D90 0.30266 -0.00463 0.00000 -0.04630 -0.04756 0.25510 D91 -3.00560 0.00224 0.00000 0.02951 0.02900 -2.97660 D92 -3.03843 -0.00065 0.00000 -0.06526 -0.06589 -3.10432 D93 -0.06351 0.00621 0.00000 0.01055 0.01067 -0.05284 D94 0.25392 -0.00877 0.00000 -0.09111 -0.09029 0.16363 D95 -2.95879 -0.00386 0.00000 -0.03780 -0.03661 -2.99540 D96 -0.34640 0.00960 0.00000 0.09139 0.09040 -0.25601 D97 2.92375 0.00347 0.00000 0.03244 0.03110 2.95485 Item Value Threshold Converged? Maximum Force 0.029729 0.000450 NO RMS Force 0.003908 0.000300 NO Maximum Displacement 0.219458 0.001800 NO RMS Displacement 0.040062 0.001200 NO Predicted change in Energy=-1.002414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.002378 -0.468861 2.217489 2 6 0 3.452176 -0.980200 0.220901 3 6 0 2.296118 1.255312 0.413270 4 6 0 2.413016 -1.385864 1.163771 5 6 0 0.310232 0.991801 -0.538121 6 6 0 0.033245 -0.371719 -0.655333 7 6 0 3.233023 0.413074 -0.363300 8 6 0 2.248220 1.000136 1.869603 9 6 0 -0.461687 1.471794 0.646370 10 8 0 -1.173274 0.391268 1.183238 11 6 0 -0.709521 -0.783940 0.522817 12 8 0 -1.076706 -1.847497 1.008891 13 8 0 -0.593504 2.561591 1.184104 14 1 0 2.581981 -0.725488 3.152236 15 1 0 0.915545 -0.634789 2.472109 16 1 0 3.559160 -1.729385 -0.607150 17 1 0 4.429086 -0.980368 0.790056 18 1 0 2.240494 2.317202 0.128169 19 1 0 2.055143 -2.422714 1.200178 20 1 0 0.527976 1.617296 -1.406299 21 1 0 0.478534 -1.049993 -1.374505 22 1 0 4.235750 0.924067 -0.389726 23 1 0 2.873332 0.338836 -1.423255 24 1 0 1.454945 1.633793 2.349657 25 1 0 3.231812 1.308118 2.321123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.519870 0.000000 3 C 2.512820 2.524083 0.000000 4 C 1.455968 1.460623 2.748223 0.000000 5 C 3.548278 3.786385 2.217730 3.601587 0.000000 6 C 3.484254 3.581497 2.984918 3.162425 1.396298 7 C 2.992118 1.526608 1.479938 2.498107 2.984660 8 C 1.529514 2.844197 1.479296 2.493663 3.090793 9 C 3.508016 4.638062 2.776092 4.086298 1.493074 10 O 3.448806 4.919533 3.657336 4.002506 2.350426 11 C 3.213345 4.177247 3.633788 3.243975 2.306239 12 O 3.583588 4.678023 4.621486 3.523528 3.518303 13 O 4.121908 5.462561 3.263505 4.962054 2.499407 14 H 1.129402 3.068361 3.392230 2.102056 4.661401 15 H 1.128525 3.409067 3.117255 2.125625 3.474720 16 H 3.462814 1.121781 3.397786 2.137244 4.238532 17 H 2.861489 1.130615 3.112842 2.090127 4.755887 18 H 3.490574 3.514205 1.100903 3.849018 2.434449 19 H 2.203462 2.234173 3.768975 1.097477 4.210144 20 H 4.433706 4.236238 2.562848 4.379224 1.091966 21 H 3.944900 3.375313 3.437177 3.209030 2.212869 22 H 3.704830 2.147810 2.125252 3.327386 3.928906 23 H 3.829615 2.185902 2.132118 3.143117 2.789141 24 H 2.176765 3.918353 2.144857 3.382685 3.172031 25 H 2.163308 3.113823 2.125610 3.044246 4.100117 6 7 8 9 10 6 C 0.000000 7 C 3.307531 0.000000 8 C 3.628140 2.510047 0.000000 9 C 2.310396 3.973815 3.010376 0.000000 10 O 2.327699 4.669872 3.542378 1.400756 0.000000 11 C 1.452468 4.214463 3.707424 2.272668 1.425600 12 O 2.485870 5.056367 4.461499 3.395197 2.247619 13 O 3.518615 4.653267 3.314128 1.222372 2.246427 14 H 4.595518 3.752222 2.175849 4.513461 4.384751 15 H 3.260146 3.808971 2.193630 3.109306 2.660291 16 H 3.778578 2.180817 3.911924 5.290186 5.486218 17 H 4.667228 2.168519 3.137513 5.472970 5.781212 18 H 3.565967 2.202807 2.183419 2.878373 4.059089 19 H 3.426013 3.445803 3.493037 4.669939 4.282693 20 H 2.182863 3.139312 3.751222 2.283430 3.332131 21 H 1.084226 3.278767 4.225998 3.365614 3.368643 22 H 4.405753 1.125733 3.010088 4.841427 5.658236 23 H 3.026662 1.121781 3.416284 4.085253 4.813686 24 H 3.882431 3.465812 1.123058 2.569223 3.132401 25 H 4.681023 2.829705 1.125245 4.058759 4.641140 11 12 13 14 15 11 C 0.000000 12 O 1.225662 0.000000 13 O 3.412233 4.438946 0.000000 14 H 4.213223 4.386207 4.976157 0.000000 15 H 2.542209 2.753313 3.762051 1.802167 0.000000 16 H 4.515786 4.910884 6.234235 4.011941 4.203412 17 H 5.149299 5.577951 6.158502 3.009428 3.910715 18 H 4.298304 5.396685 3.034183 4.303436 3.995472 19 H 3.284474 3.189975 5.644367 2.639822 2.472482 20 H 3.319461 4.518068 2.976508 5.521577 4.501571 21 H 2.254349 2.955564 4.554041 5.002117 3.893561 22 H 5.310906 6.153038 5.336676 4.242814 4.652299 23 H 4.229025 5.128175 4.874208 4.706674 4.467072 24 H 3.723935 4.508469 2.532876 2.735060 2.335040 25 H 4.810896 5.499380 4.182947 2.290979 3.027008 16 17 18 19 20 16 H 0.000000 17 H 1.808309 0.000000 18 H 4.319079 4.012729 0.000000 19 H 2.451368 2.807876 4.863164 0.000000 20 H 4.585520 5.175953 2.403576 5.044566 0.000000 21 H 3.246639 4.505223 4.086629 3.316482 2.667937 22 H 2.746973 2.248585 2.487988 4.299277 3.906607 23 H 2.326784 3.009886 2.592553 3.895894 2.671225 24 H 4.947868 4.255785 2.453394 4.258731 3.868688 25 H 4.231828 3.002465 2.609600 4.069419 4.615192 21 22 23 24 25 21 H 0.000000 22 H 4.356992 0.000000 23 H 2.768805 1.807446 0.000000 24 H 4.693130 3.967468 4.233627 0.000000 25 H 5.176765 2.916177 3.884376 1.806692 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.067715 0.499697 1.533565 2 6 0 -2.651155 0.651056 -0.420802 3 6 0 -1.091341 -1.320860 -0.198276 4 6 0 -1.676525 1.280800 0.466293 5 6 0 0.778382 -0.731598 -1.235210 6 6 0 0.791215 0.653741 -1.409337 7 6 0 -2.193905 -0.699742 -0.965597 8 6 0 -1.045198 -1.002291 1.245573 9 6 0 1.664269 -1.011196 -0.066322 10 8 0 2.177843 0.203685 0.405295 11 6 0 1.481200 1.244374 -0.275875 12 8 0 1.658188 2.376504 0.159101 13 8 0 2.015077 -2.034730 0.502451 14 1 0 -1.654711 0.681843 2.481092 15 1 0 -0.023554 0.874995 1.739591 16 1 0 -2.923150 1.333027 -1.268933 17 1 0 -3.591970 0.492713 0.185899 18 1 0 -0.847063 -2.364583 -0.449189 19 1 0 -1.518160 2.366715 0.453477 20 1 0 0.653775 -1.421407 -2.072483 21 1 0 0.203863 1.207623 -2.133064 22 1 0 -3.083527 -1.388894 -0.935340 23 1 0 -1.888805 -0.603039 -2.040750 24 1 0 -0.132256 -1.457387 1.715341 25 1 0 -1.938657 -1.469172 1.745502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1599443 0.7609424 0.6236563 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 483.3008538459 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000998 0.007098 -0.002762 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.991563836544E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-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 -0.001994884 0.001446559 -0.002690706 2 6 -0.004633102 -0.004655318 0.000126902 3 6 -0.009551070 -0.000491031 -0.003221099 4 6 0.000611148 0.006865323 -0.000631127 5 6 0.015051495 0.001199762 0.003696861 6 6 0.031514457 -0.009338047 0.013002239 7 6 -0.005313264 0.003427090 -0.000196173 8 6 -0.003208721 -0.001482232 -0.002947739 9 6 -0.005031306 0.006019229 -0.007777393 10 8 0.008030479 -0.002674680 0.012112473 11 6 -0.018600186 -0.003039811 -0.009402586 12 8 0.001713709 0.002014731 0.003233254 13 8 -0.001211175 -0.000972931 0.002407053 14 1 -0.000117102 0.000875291 0.001044797 15 1 -0.000823623 -0.000759902 -0.000047598 16 1 0.000058839 -0.000255174 -0.000654344 17 1 0.000915084 0.000244263 -0.000238830 18 1 -0.003595289 -0.000745275 -0.002698065 19 1 -0.003661003 0.000156963 -0.004674869 20 1 0.005117830 0.005011621 0.004163720 21 1 -0.006270754 -0.002261033 -0.003430734 22 1 0.000966427 -0.000176595 -0.000660913 23 1 -0.000341540 -0.000676598 -0.001024903 24 1 -0.000718487 0.000329426 0.000305494 25 1 0.001092040 -0.000061632 0.000204285 ------------------------------------------------------------------- Cartesian Forces: Max 0.031514457 RMS 0.006064756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021311209 RMS 0.002581766 Search for a saddle point. Step number 9 out of a maximum of 150 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 --- -0.02735 -0.00269 0.00087 0.00243 0.00437 Eigenvalues --- 0.01067 0.01393 0.01455 0.01638 0.01836 Eigenvalues --- 0.02200 0.02346 0.02422 0.02596 0.02727 Eigenvalues --- 0.02946 0.03284 0.03530 0.03569 0.03663 Eigenvalues --- 0.03747 0.03849 0.03954 0.04055 0.04207 Eigenvalues --- 0.04296 0.04413 0.05020 0.05668 0.06509 Eigenvalues --- 0.06753 0.07046 0.07503 0.07891 0.08420 Eigenvalues --- 0.08439 0.09296 0.09560 0.11495 0.11771 Eigenvalues --- 0.12138 0.13513 0.15819 0.17465 0.21698 Eigenvalues --- 0.21934 0.24548 0.27297 0.27862 0.29798 Eigenvalues --- 0.34744 0.35419 0.37656 0.37784 0.38063 Eigenvalues --- 0.38082 0.38337 0.38528 0.38765 0.39249 Eigenvalues --- 0.41581 0.41916 0.42118 0.44024 0.50225 Eigenvalues --- 0.63831 0.93208 1.28887 1.30428 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D86 1 -0.60814 -0.57320 -0.15793 0.14460 -0.11986 D80 D93 D87 D76 D74 1 0.11642 0.10877 -0.09744 -0.09524 0.08788 RFO step: Lambda0=1.016973107D-02 Lambda=-1.55123616D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.06818605 RMS(Int)= 0.00316326 Iteration 2 RMS(Cart)= 0.00348726 RMS(Int)= 0.00117447 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00117446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75138 0.00021 0.00000 -0.00762 -0.00808 2.74330 R2 2.89036 -0.00115 0.00000 -0.00553 -0.00628 2.88409 R3 2.13426 0.00061 0.00000 0.00181 0.00181 2.13607 R4 2.13260 0.00089 0.00000 0.00500 0.00500 2.13761 R5 2.76018 -0.00267 0.00000 -0.01767 -0.01688 2.74330 R6 2.88487 0.00344 0.00000 0.01950 0.01976 2.90463 R7 2.11986 0.00066 0.00000 0.00040 0.00040 2.12026 R8 2.13655 0.00067 0.00000 0.00226 0.00226 2.13882 R9 4.19090 -0.02131 0.00000 0.02667 0.02627 4.21718 R10 2.79668 -0.00137 0.00000 -0.01690 -0.01728 2.77940 R11 2.79546 -0.00238 0.00000 -0.02383 -0.02392 2.77154 R12 2.08040 0.00016 0.00000 -0.00389 -0.00389 2.07652 R13 5.97612 -0.01540 0.00000 0.14840 0.14883 6.12495 R14 2.07393 0.00089 0.00000 0.00355 0.00355 2.07748 R15 2.63862 0.00623 0.00000 0.03397 0.03404 2.67266 R16 2.82150 0.00338 0.00000 0.02572 0.02584 2.84734 R17 2.06352 0.00058 0.00000 -0.00586 -0.00586 2.05766 R18 2.74477 0.00615 0.00000 0.05631 0.05618 2.80094 R19 2.04889 0.00111 0.00000 0.00211 0.00211 2.05100 R20 2.12733 0.00080 0.00000 0.00092 0.00092 2.12825 R21 2.11986 0.00112 0.00000 0.00412 0.00412 2.12398 R22 2.12227 0.00082 0.00000 0.00315 0.00315 2.12543 R23 2.12640 0.00102 0.00000 0.00403 0.00403 2.13043 R24 2.64705 0.00268 0.00000 -0.00724 -0.00694 2.64010 R25 2.30995 0.00032 0.00000 -0.00271 -0.00271 2.30724 R26 2.69399 0.00064 0.00000 -0.02576 -0.02582 2.66817 R27 2.31617 -0.00098 0.00000 -0.00509 -0.00509 2.31108 A1 1.97682 0.00007 0.00000 -0.00519 -0.00680 1.97002 A2 1.88718 0.00066 0.00000 0.01789 0.01829 1.90547 A3 1.92016 -0.00036 0.00000 -0.00501 -0.00440 1.91577 A4 1.90074 -0.00043 0.00000 -0.00667 -0.00600 1.89474 A5 1.92551 0.00016 0.00000 0.00625 0.00656 1.93207 A6 1.84844 -0.00009 0.00000 -0.00722 -0.00745 1.84099 A7 1.98054 -0.00091 0.00000 -0.01322 -0.01498 1.96556 A8 1.93785 0.00029 0.00000 0.01324 0.01387 1.95172 A9 1.86474 0.00082 0.00000 0.01226 0.01249 1.87723 A10 1.91850 0.00050 0.00000 -0.00121 -0.00049 1.91800 A11 1.89317 -0.00048 0.00000 -0.01059 -0.01013 1.88304 A12 1.86407 -0.00020 0.00000 0.00000 -0.00041 1.86366 A13 1.84851 -0.00194 0.00000 -0.04828 -0.04840 1.80011 A14 1.95287 0.00014 0.00000 0.00158 0.00276 1.95563 A15 1.52905 -0.00126 0.00000 -0.07820 -0.07740 1.45165 A16 2.02519 0.00153 0.00000 0.03748 0.03554 2.06073 A17 2.03201 0.00015 0.00000 0.01888 0.01500 2.04700 A18 2.00391 0.00028 0.00000 0.02555 0.02317 2.02709 A19 2.08623 0.00153 0.00000 0.02279 0.02031 2.10654 A20 1.57289 -0.00034 0.00000 -0.03837 -0.03782 1.53507 A21 2.07037 0.00001 0.00000 0.00108 -0.00218 2.06819 A22 1.64586 -0.00158 0.00000 -0.01462 -0.01440 1.63145 A23 2.11274 -0.00104 0.00000 -0.00332 -0.00524 2.10750 A24 1.64754 -0.00079 0.00000 -0.06195 -0.06209 1.58545 A25 1.90676 0.00132 0.00000 0.00948 0.00937 1.91613 A26 1.65532 0.00045 0.00000 -0.04493 -0.04548 1.60984 A27 1.66539 -0.00335 0.00000 -0.09798 -0.09724 1.56815 A28 1.85248 -0.00069 0.00000 0.01511 0.01409 1.86656 A29 2.13197 0.00288 0.00000 0.07836 0.07681 2.20879 A30 2.15278 -0.00125 0.00000 -0.01806 -0.02568 2.12710 A31 1.68665 -0.00108 0.00000 -0.03465 -0.03524 1.65141 A32 1.39715 0.00255 0.00000 -0.01200 -0.01180 1.38535 A33 1.44232 0.00159 0.00000 0.05532 0.05522 1.49754 A34 1.88651 -0.00094 0.00000 -0.00365 -0.00412 1.88239 A35 2.19581 0.00191 0.00000 0.03430 0.03459 2.23040 A36 2.17792 -0.00019 0.00000 -0.02511 -0.02547 2.15245 A37 1.99267 -0.00016 0.00000 -0.01059 -0.01354 1.97914 A38 1.87066 -0.00063 0.00000 -0.00809 -0.00692 1.86374 A39 1.92540 0.00002 0.00000 -0.00626 -0.00558 1.91982 A40 1.89430 0.00070 0.00000 0.02500 0.02592 1.92021 A41 1.90761 0.00018 0.00000 0.00242 0.00308 1.91070 A42 1.86865 -0.00011 0.00000 -0.00154 -0.00214 1.86651 A43 1.97664 0.00033 0.00000 -0.00960 -0.01100 1.96564 A44 1.90831 0.00007 0.00000 -0.00176 -0.00128 1.90703 A45 1.88820 -0.00043 0.00000 -0.00340 -0.00300 1.88520 A46 1.92448 -0.00046 0.00000 0.00087 0.00116 1.92564 A47 1.89602 0.00027 0.00000 0.01199 0.01245 1.90846 A48 1.86657 0.00022 0.00000 0.00260 0.00236 1.86893 A49 1.89516 0.00117 0.00000 -0.03408 -0.03413 1.86103 A50 2.33416 0.00266 0.00000 0.05651 0.05649 2.39065 A51 2.05368 -0.00378 0.00000 -0.02214 -0.02219 2.03150 A52 1.86826 0.00101 0.00000 0.06600 0.06638 1.93464 A53 1.88406 0.00102 0.00000 -0.02458 -0.02575 1.85831 A54 2.37626 0.00288 0.00000 0.02517 0.02477 2.40103 A55 2.01990 -0.00354 0.00000 0.00429 0.00385 2.02375 D1 0.44176 -0.00131 0.00000 -0.09504 -0.09514 0.34662 D2 -1.21652 0.00062 0.00000 -0.05757 -0.05700 -1.27352 D3 -2.87592 0.00171 0.00000 0.03406 0.03433 -2.84159 D4 -1.66636 -0.00126 0.00000 -0.09576 -0.09589 -1.76225 D5 2.95855 0.00066 0.00000 -0.05829 -0.05775 2.90079 D6 1.29915 0.00175 0.00000 0.03334 0.03357 1.33272 D7 2.60572 -0.00133 0.00000 -0.09446 -0.09483 2.51090 D8 0.94744 0.00059 0.00000 -0.05699 -0.05668 0.89076 D9 -0.71195 0.00169 0.00000 0.03464 0.03464 -0.67731 D10 0.42521 0.00024 0.00000 0.08551 0.08559 0.51080 D11 2.57876 -0.00008 0.00000 0.07858 0.07850 2.65726 D12 -1.67754 -0.00001 0.00000 0.07885 0.07896 -1.59858 D13 2.52564 0.00081 0.00000 0.10015 0.10014 2.62578 D14 -1.60400 0.00050 0.00000 0.09322 0.09305 -1.51095 D15 0.42289 0.00056 0.00000 0.09349 0.09351 0.51640 D16 -1.73583 0.00054 0.00000 0.09110 0.09135 -1.64448 D17 0.41772 0.00023 0.00000 0.08417 0.08426 0.50198 D18 2.44461 0.00029 0.00000 0.08444 0.08472 2.52933 D19 -0.83656 0.00201 0.00000 -0.00349 -0.00323 -0.83979 D20 0.77926 0.00088 0.00000 -0.05381 -0.05382 0.72544 D21 2.48549 -0.00120 0.00000 -0.13634 -0.13602 2.34947 D22 -3.00777 0.00182 0.00000 -0.00225 -0.00197 -3.00974 D23 -1.39195 0.00068 0.00000 -0.05256 -0.05256 -1.44451 D24 0.31428 -0.00139 0.00000 -0.13509 -0.13476 0.17952 D25 1.24904 0.00143 0.00000 -0.01627 -0.01639 1.23265 D26 2.86486 0.00029 0.00000 -0.06658 -0.06698 2.79788 D27 -1.71209 -0.00178 0.00000 -0.14911 -0.14918 -1.86128 D28 0.32050 -0.00005 0.00000 0.11058 0.11015 0.43065 D29 2.41892 0.00029 0.00000 0.12985 0.12951 2.54844 D30 -1.83560 -0.00019 0.00000 0.12014 0.12023 -1.71537 D31 2.50215 0.00004 0.00000 0.11726 0.11689 2.61904 D32 -1.68261 0.00038 0.00000 0.13653 0.13626 -1.54635 D33 0.34604 -0.00010 0.00000 0.12682 0.12698 0.47303 D34 -1.74879 -0.00019 0.00000 0.11054 0.11040 -1.63839 D35 0.34963 0.00015 0.00000 0.12981 0.12977 0.47940 D36 2.37829 -0.00033 0.00000 0.12010 0.12049 2.49878 D37 0.89969 0.00052 0.00000 -0.03113 -0.03290 0.86679 D38 2.80157 0.00023 0.00000 -0.03072 -0.03398 2.76760 D39 -1.31381 -0.00152 0.00000 -0.07321 -0.07432 -1.38813 D40 -1.32266 -0.00010 0.00000 -0.04474 -0.04486 -1.36752 D41 0.57922 -0.00039 0.00000 -0.04434 -0.04594 0.53328 D42 2.74703 -0.00214 0.00000 -0.08683 -0.08629 2.66074 D43 2.93866 0.00011 0.00000 -0.03944 -0.03861 2.90005 D44 -1.44264 -0.00018 0.00000 -0.03903 -0.03969 -1.48233 D45 0.72516 -0.00193 0.00000 -0.08152 -0.08004 0.64512 D46 -1.65296 -0.00124 0.00000 -0.10510 -0.10445 -1.75741 D47 2.54507 -0.00083 0.00000 -0.10571 -0.10509 2.43999 D48 0.51271 -0.00119 0.00000 -0.11914 -0.11908 0.39363 D49 0.52524 -0.00155 0.00000 -0.11558 -0.11580 0.40944 D50 -1.55991 -0.00115 0.00000 -0.11619 -0.11644 -1.67635 D51 2.69091 -0.00150 0.00000 -0.12962 -0.13044 2.56047 D52 2.96607 0.00120 0.00000 0.00513 0.00585 2.97192 D53 0.88092 0.00160 0.00000 0.00452 0.00521 0.88613 D54 -1.15144 0.00125 0.00000 -0.00891 -0.00879 -1.16023 D55 1.20157 0.00018 0.00000 -0.02116 -0.02150 1.18007 D56 -0.94306 0.00020 0.00000 -0.01264 -0.01288 -0.95594 D57 -2.98331 0.00004 0.00000 -0.02329 -0.02378 -3.00710 D58 -0.92208 0.00152 0.00000 0.01399 0.01473 -0.90735 D59 -3.06671 0.00154 0.00000 0.02251 0.02334 -3.04336 D60 1.17623 0.00138 0.00000 0.01186 0.01244 1.18867 D61 2.90904 -0.00112 0.00000 -0.10199 -0.10220 2.80684 D62 0.76441 -0.00110 0.00000 -0.09347 -0.09359 0.67083 D63 -1.27584 -0.00127 0.00000 -0.10412 -0.10449 -1.38033 D64 0.89660 -0.00007 0.00000 -0.01430 -0.01440 0.88219 D65 -0.97570 0.00056 0.00000 -0.01488 -0.01527 -0.99097 D66 3.08480 0.00202 0.00000 0.02578 0.02492 3.10971 D67 -1.19142 -0.00151 0.00000 -0.03315 -0.03188 -1.22330 D68 -3.06371 -0.00088 0.00000 -0.03373 -0.03275 -3.09646 D69 0.99678 0.00058 0.00000 0.00693 0.00744 1.00422 D70 2.96877 -0.00013 0.00000 -0.01938 -0.01857 2.95020 D71 1.09647 0.00050 0.00000 -0.01997 -0.01944 1.07703 D72 -1.12622 0.00196 0.00000 0.02070 0.02075 -1.10547 D73 0.19153 0.00030 0.00000 0.02766 0.02693 0.21846 D74 1.61684 0.00258 0.00000 0.00391 0.00328 1.62012 D75 -1.30410 -0.00102 0.00000 -0.01801 -0.01795 -1.32206 D76 -1.57465 -0.00040 0.00000 0.06829 0.06872 -1.50592 D77 -0.14934 0.00188 0.00000 0.04454 0.04508 -0.10426 D78 -3.07028 -0.00172 0.00000 0.02261 0.02384 -3.04644 D79 2.10677 -0.00136 0.00000 -0.04773 -0.05115 2.05562 D80 -2.75110 0.00092 0.00000 -0.07148 -0.07480 -2.82590 D81 0.61114 -0.00268 0.00000 -0.09340 -0.09604 0.51510 D82 -1.95639 0.00048 0.00000 -0.00317 -0.00325 -1.95964 D83 1.20658 -0.00270 0.00000 -0.02025 -0.01917 1.18741 D84 -0.00772 0.00189 0.00000 -0.00550 -0.00637 -0.01409 D85 -3.12793 -0.00128 0.00000 -0.02258 -0.02229 3.13296 D86 2.58596 0.00447 0.00000 0.14997 0.14562 2.73157 D87 -0.53426 0.00130 0.00000 0.13289 0.12970 -0.40456 D88 1.89211 -0.00483 0.00000 -0.11089 -0.11058 1.78152 D89 -1.33960 0.00055 0.00000 -0.03766 -0.03704 -1.37663 D90 0.25510 -0.00464 0.00000 -0.07082 -0.07002 0.18507 D91 -2.97660 0.00075 0.00000 0.00240 0.00352 -2.97309 D92 -3.10432 -0.00075 0.00000 -0.03985 -0.04066 3.13820 D93 -0.05284 0.00463 0.00000 0.03337 0.03288 -0.01995 D94 0.16363 -0.00452 0.00000 -0.02793 -0.02851 0.13512 D95 -2.99540 -0.00185 0.00000 -0.01285 -0.01523 -3.01063 D96 -0.25601 0.00558 0.00000 0.05642 0.05702 -0.19898 D97 2.95485 0.00112 0.00000 -0.00147 0.00019 2.95504 Item Value Threshold Converged? Maximum Force 0.021311 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.315095 0.001800 NO RMS Displacement 0.068391 0.001200 NO Predicted change in Energy=-5.533763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968219 -0.441829 2.211208 2 6 0 3.480938 -0.971165 0.262389 3 6 0 2.318007 1.252363 0.419644 4 6 0 2.451058 -1.369793 1.204647 5 6 0 0.320264 1.006275 -0.544021 6 6 0 0.034947 -0.368972 -0.710041 7 6 0 3.189271 0.388816 -0.391790 8 6 0 2.264634 1.014949 1.865952 9 6 0 -0.400917 1.457413 0.699626 10 8 0 -1.084904 0.342996 1.191638 11 6 0 -0.727268 -0.821553 0.477858 12 8 0 -1.110616 -1.880462 0.954735 13 8 0 -0.525180 2.493793 1.333000 14 1 0 2.455047 -0.682908 3.202467 15 1 0 0.859538 -0.596602 2.373764 16 1 0 3.644991 -1.748553 -0.529836 17 1 0 4.452043 -0.879700 0.836487 18 1 0 2.199909 2.295670 0.095569 19 1 0 2.051543 -2.393979 1.200701 20 1 0 0.613705 1.706545 -1.324498 21 1 0 0.445835 -1.048947 -1.449484 22 1 0 4.184034 0.890515 -0.556467 23 1 0 2.727382 0.236746 -1.405114 24 1 0 1.487814 1.674566 2.341838 25 1 0 3.257181 1.287285 2.326019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.523175 0.000000 3 C 2.490449 2.514202 0.000000 4 C 1.451694 1.451691 2.740371 0.000000 5 C 3.521938 3.814502 2.231633 3.639206 0.000000 6 C 3.503791 3.630855 3.019484 3.241183 1.414311 7 C 2.992748 1.537065 1.470795 2.487222 2.938644 8 C 1.526193 2.827624 1.466636 2.481747 3.096550 9 C 3.391873 4.599778 2.740982 4.047456 1.506747 10 O 3.313161 4.841223 3.605930 3.928975 2.329581 11 C 3.227126 4.216373 3.684862 3.306137 2.341477 12 O 3.623205 4.731652 4.675080 3.606766 3.553440 13 O 3.950464 5.403806 3.234050 4.878705 2.539821 14 H 1.130360 3.127235 3.392367 2.112607 4.631070 15 H 1.131173 3.386729 3.060128 2.120752 3.372462 16 H 3.468777 1.121992 3.415830 2.139478 4.317764 17 H 2.872451 1.131813 3.045252 2.092768 4.747031 18 H 3.467493 3.512987 1.098846 3.837805 2.367420 19 H 2.199763 2.224410 3.738564 1.099357 4.195606 20 H 4.353324 4.231945 2.480516 4.385920 1.088866 21 H 4.010849 3.485456 3.506379 3.341897 2.249349 22 H 3.787480 2.151911 2.136769 3.348689 3.865524 23 H 3.756938 2.192593 2.128100 3.077040 2.669808 24 H 2.174162 3.911079 2.135955 3.389567 3.184017 25 H 2.159731 3.067447 2.125448 2.994557 4.116014 6 7 8 9 10 6 C 0.000000 7 C 3.259645 0.000000 8 C 3.677294 2.518808 0.000000 9 C 2.347940 3.901607 2.943001 0.000000 10 O 2.318912 4.558280 3.482187 1.397082 0.000000 11 C 1.482196 4.190531 3.775052 2.312870 1.411935 12 O 2.523568 5.044976 4.539387 3.422011 2.236191 13 O 3.561346 4.604668 3.202199 1.220938 2.226927 14 H 4.611200 3.821827 2.169158 4.359096 4.198472 15 H 3.200253 3.747931 2.197559 2.934359 2.461935 16 H 3.868868 2.189768 3.909236 5.306521 5.450684 17 H 4.707795 2.170805 3.071523 5.388140 5.681453 18 H 3.526527 2.202827 2.186022 2.798546 3.975463 19 H 3.437768 3.402117 3.479764 4.593348 4.162741 20 H 2.240600 3.039719 3.658257 2.277851 3.327984 21 H 1.085343 3.272967 4.308110 3.408446 3.355025 22 H 4.338758 1.126221 3.093169 4.787580 5.578294 23 H 2.845914 1.123963 3.394055 3.963107 4.613885 24 H 3.949790 3.467107 1.124727 2.512234 3.116877 25 H 4.726907 2.863275 1.127376 4.006966 4.586088 11 12 13 14 15 11 C 0.000000 12 O 1.222970 0.000000 13 O 3.429814 4.429439 0.000000 14 H 4.191639 4.381825 4.740052 0.000000 15 H 2.482542 2.746534 3.542764 1.799957 0.000000 16 H 4.581640 4.983689 6.233617 4.059760 4.185287 17 H 5.192038 5.653202 6.033219 3.102352 3.917839 18 H 4.293202 5.397946 2.999433 4.311594 3.918163 19 H 3.273654 3.213012 5.526963 2.664141 2.455099 20 H 3.382007 4.586371 2.996517 5.439985 4.363721 21 H 2.267714 2.982319 4.608264 5.080508 3.872078 22 H 5.303007 6.164038 5.321398 4.426583 4.674403 23 H 4.074332 4.978121 4.813594 4.706351 4.296886 24 H 3.822515 4.616722 2.396045 2.689593 2.356684 25 H 4.872240 5.567108 4.092432 2.300705 3.049590 16 17 18 19 20 16 H 0.000000 17 H 1.809164 0.000000 18 H 4.339946 3.962833 0.000000 19 H 2.439346 2.861485 4.820388 0.000000 20 H 4.664535 5.107970 2.209005 5.025763 0.000000 21 H 3.401441 4.615627 4.080494 3.378000 2.763428 22 H 2.693688 2.268438 2.517213 4.292209 3.742062 23 H 2.355744 3.040672 2.601816 3.764006 2.575740 24 H 4.961619 4.192495 2.436919 4.262985 3.769232 25 H 4.186003 2.888292 2.666378 4.033808 4.526590 21 22 23 24 25 21 H 0.000000 22 H 4.305011 0.000000 23 H 2.619242 1.808163 0.000000 24 H 4.783029 4.035407 4.200417 0.000000 25 H 5.255099 3.053721 3.912247 1.811324 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.992433 0.416683 1.549505 2 6 0 -2.637838 0.748443 -0.334371 3 6 0 -1.146961 -1.275059 -0.271612 4 6 0 -1.646464 1.280245 0.583110 5 6 0 0.754092 -0.708939 -1.294202 6 6 0 0.821831 0.696727 -1.434882 7 6 0 -2.167827 -0.538097 -1.031847 8 6 0 -1.077437 -1.061076 1.177663 9 6 0 1.580068 -1.069782 -0.086791 10 8 0 2.105065 0.125688 0.410268 11 6 0 1.549592 1.236258 -0.261777 12 8 0 1.785459 2.331460 0.228687 13 8 0 1.882689 -2.087591 0.515847 14 1 0 -1.473670 0.561182 2.562049 15 1 0 0.085253 0.734992 1.679216 16 1 0 -2.946374 1.507429 -1.100929 17 1 0 -3.562351 0.498977 0.268988 18 1 0 -0.884280 -2.281626 -0.625568 19 1 0 -1.406901 2.353147 0.591758 20 1 0 0.541716 -1.430039 -2.081946 21 1 0 0.286127 1.320867 -2.143007 22 1 0 -3.080577 -1.181862 -1.176171 23 1 0 -1.771506 -0.297452 -2.055718 24 1 0 -0.192946 -1.604216 1.610890 25 1 0 -1.999924 -1.490269 1.663245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1492300 0.7680104 0.6328107 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.2225435145 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 -0.022901 -0.000223 0.017632 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.102148847213E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-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 -0.000499039 -0.001344964 0.001830120 2 6 0.002140201 0.001434819 -0.002556027 3 6 -0.007985471 0.003794062 -0.007110571 4 6 -0.007018009 0.000656390 -0.001964875 5 6 0.002060877 -0.020121549 0.011452575 6 6 0.018925995 0.013018129 0.026623966 7 6 -0.000296798 -0.003971826 0.000272728 8 6 -0.000555497 0.001112526 0.002610765 9 6 -0.000375648 -0.012750019 -0.022026811 10 8 -0.008391540 -0.002888282 0.026381922 11 6 0.005563046 0.015727927 -0.027092534 12 8 0.001011520 0.000575039 -0.000049817 13 8 0.001108415 0.001470161 -0.001711001 14 1 -0.000096073 0.000646604 0.000064147 15 1 0.000284512 -0.000478982 0.000324077 16 1 -0.000561527 0.000163615 -0.000112741 17 1 0.000096696 0.000498597 -0.000584411 18 1 -0.000486232 0.000924464 -0.000983975 19 1 -0.001402126 0.000280045 -0.002721887 20 1 0.001005327 -0.000326485 -0.000755410 21 1 -0.005587315 0.001982663 -0.002561982 22 1 -0.000003702 -0.000386053 0.000350804 23 1 0.000143575 -0.000132235 -0.000492362 24 1 0.000641271 0.000333536 0.000990682 25 1 0.000277542 -0.000218180 -0.000177382 ------------------------------------------------------------------- Cartesian Forces: Max 0.027092534 RMS 0.007748982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025709733 RMS 0.003575894 Search for a saddle point. Step number 10 out of a maximum of 150 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 --- -0.02630 -0.00729 0.00092 0.00289 0.00545 Eigenvalues --- 0.00946 0.01351 0.01460 0.01607 0.01783 Eigenvalues --- 0.02217 0.02253 0.02428 0.02555 0.02676 Eigenvalues --- 0.02976 0.03252 0.03546 0.03569 0.03651 Eigenvalues --- 0.03719 0.03847 0.03947 0.04012 0.04190 Eigenvalues --- 0.04325 0.04586 0.04967 0.05631 0.06483 Eigenvalues --- 0.06750 0.07036 0.07481 0.07982 0.08116 Eigenvalues --- 0.08410 0.09297 0.09545 0.11470 0.11602 Eigenvalues --- 0.11904 0.13277 0.15555 0.18801 0.21700 Eigenvalues --- 0.22038 0.25049 0.27275 0.27642 0.29727 Eigenvalues --- 0.34628 0.35357 0.37655 0.37783 0.38062 Eigenvalues --- 0.38081 0.38337 0.38519 0.38800 0.39228 Eigenvalues --- 0.41569 0.41910 0.42084 0.43984 0.50276 Eigenvalues --- 0.64009 0.92619 1.28890 1.30433 Eigenvectors required to have negative eigenvalues: R9 R13 D92 D86 D78 1 -0.65279 -0.54596 0.13116 -0.13076 -0.12966 D80 D87 D49 D76 D93 1 0.11321 -0.08923 0.08628 -0.08374 0.08291 RFO step: Lambda0=3.158251606D-03 Lambda=-2.21290861D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.05492678 RMS(Int)= 0.00281296 Iteration 2 RMS(Cart)= 0.00273264 RMS(Int)= 0.00160094 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00160094 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74330 0.00153 0.00000 -0.00009 -0.00001 2.74330 R2 2.88409 0.00183 0.00000 0.01570 0.01611 2.90019 R3 2.13607 -0.00012 0.00000 -0.00222 -0.00222 2.13385 R4 2.13761 -0.00017 0.00000 -0.00061 -0.00061 2.13700 R5 2.74330 0.00216 0.00000 0.01833 0.01856 2.76186 R6 2.90463 -0.00319 0.00000 0.00522 0.00531 2.90994 R7 2.12026 -0.00012 0.00000 -0.00207 -0.00207 2.11819 R8 2.13882 -0.00017 0.00000 -0.00248 -0.00248 2.13633 R9 4.21718 -0.00840 0.00000 0.09531 0.09469 4.31186 R10 2.77940 0.00111 0.00000 -0.00154 -0.00127 2.77813 R11 2.77154 0.00417 0.00000 0.00539 0.00573 2.77727 R12 2.07652 0.00122 0.00000 -0.00380 -0.00380 2.07272 R13 6.12495 -0.00924 0.00000 -0.03857 -0.03839 6.08656 R14 2.07748 0.00026 0.00000 -0.00030 -0.00030 2.07719 R15 2.67266 -0.02571 0.00000 -0.13029 -0.13169 2.54097 R16 2.84734 -0.00966 0.00000 -0.04653 -0.04654 2.80080 R17 2.05766 0.00060 0.00000 0.00407 0.00407 2.06172 R18 2.80094 -0.01479 0.00000 -0.04563 -0.04575 2.75520 R19 2.05100 -0.00161 0.00000 0.00575 0.00575 2.05675 R20 2.12825 -0.00023 0.00000 -0.00114 -0.00114 2.12711 R21 2.12398 0.00040 0.00000 0.00218 0.00218 2.12616 R22 2.12543 0.00017 0.00000 -0.00161 -0.00161 2.12382 R23 2.13043 0.00012 0.00000 -0.00031 -0.00031 2.13013 R24 2.64010 0.00291 0.00000 0.04364 0.04399 2.68410 R25 2.30724 0.00025 0.00000 0.00481 0.00481 2.31205 R26 2.66817 0.00226 0.00000 0.02741 0.02759 2.69576 R27 2.31108 -0.00083 0.00000 0.00413 0.00413 2.31521 A1 1.97002 -0.00038 0.00000 -0.00584 -0.00642 1.96360 A2 1.90547 0.00044 0.00000 0.01292 0.01308 1.91856 A3 1.91577 0.00002 0.00000 -0.00035 -0.00017 1.91559 A4 1.89474 0.00064 0.00000 -0.00262 -0.00226 1.89249 A5 1.93207 -0.00048 0.00000 -0.00009 -0.00011 1.93197 A6 1.84099 -0.00020 0.00000 -0.00362 -0.00372 1.83727 A7 1.96556 -0.00118 0.00000 -0.01535 -0.01669 1.94887 A8 1.95172 0.00047 0.00000 0.00319 0.00355 1.95527 A9 1.87723 0.00065 0.00000 0.01009 0.01036 1.88759 A10 1.91800 -0.00079 0.00000 0.00101 0.00177 1.91977 A11 1.88304 0.00102 0.00000 -0.00410 -0.00403 1.87901 A12 1.86366 -0.00004 0.00000 0.00627 0.00603 1.86968 A13 1.80011 -0.00240 0.00000 -0.05610 -0.05664 1.74347 A14 1.95563 0.00091 0.00000 0.00232 0.00243 1.95807 A15 1.45165 0.00110 0.00000 -0.02834 -0.02740 1.42425 A16 2.06073 0.00049 0.00000 0.00860 0.00711 2.06784 A17 2.04700 -0.00023 0.00000 0.01601 0.01424 2.06124 A18 2.02709 -0.00001 0.00000 0.02427 0.02344 2.05053 A19 2.10654 0.00134 0.00000 -0.00710 -0.00823 2.09831 A20 1.53507 -0.00012 0.00000 -0.00998 -0.01012 1.52495 A21 2.06819 0.00026 0.00000 0.02099 0.02067 2.08886 A22 1.63145 -0.00202 0.00000 -0.00146 -0.00140 1.63005 A23 2.10750 -0.00156 0.00000 -0.01175 -0.01149 2.09601 A24 1.58545 0.00128 0.00000 -0.03346 -0.03337 1.55208 A25 1.91613 0.00247 0.00000 -0.00778 -0.00767 1.90846 A26 1.60984 0.00096 0.00000 0.02336 0.02625 1.63609 A27 1.56815 -0.00173 0.00000 -0.07118 -0.07027 1.49788 A28 1.86656 -0.00002 0.00000 -0.00272 -0.00437 1.86219 A29 2.20879 -0.00074 0.00000 0.03289 0.03136 2.24014 A30 2.12710 0.00019 0.00000 -0.00341 -0.00349 2.12361 A31 1.65141 0.00282 0.00000 0.03050 0.03020 1.68161 A32 1.38535 0.00108 0.00000 0.02798 0.02878 1.41412 A33 1.49754 -0.00057 0.00000 0.06304 0.06309 1.56063 A34 1.88239 0.00169 0.00000 0.02117 0.01819 1.90058 A35 2.23040 -0.00024 0.00000 0.02457 0.02102 2.25142 A36 2.15245 -0.00080 0.00000 -0.01899 -0.02240 2.13005 A37 1.97914 0.00110 0.00000 -0.00635 -0.00791 1.97123 A38 1.86374 -0.00020 0.00000 -0.00201 -0.00137 1.86237 A39 1.91982 -0.00082 0.00000 -0.00093 -0.00059 1.91923 A40 1.92021 0.00008 0.00000 0.01121 0.01167 1.93188 A41 1.91070 -0.00038 0.00000 -0.00050 -0.00007 1.91062 A42 1.86651 0.00018 0.00000 -0.00108 -0.00134 1.86518 A43 1.96564 -0.00208 0.00000 -0.01126 -0.01187 1.95378 A44 1.90703 -0.00011 0.00000 -0.00238 -0.00219 1.90485 A45 1.88520 0.00124 0.00000 -0.00007 0.00014 1.88535 A46 1.92564 0.00126 0.00000 0.00845 0.00860 1.93424 A47 1.90846 0.00029 0.00000 0.00357 0.00371 1.91217 A48 1.86893 -0.00053 0.00000 0.00217 0.00204 1.87097 A49 1.86103 0.00974 0.00000 0.06542 0.06369 1.92471 A50 2.39065 -0.00770 0.00000 -0.06394 -0.06328 2.32737 A51 2.03150 -0.00204 0.00000 -0.00131 -0.00092 2.03058 A52 1.93464 -0.02181 0.00000 -0.11604 -0.11820 1.81644 A53 1.85831 0.01122 0.00000 0.06142 0.05963 1.91794 A54 2.40103 -0.00576 0.00000 -0.05634 -0.05588 2.34514 A55 2.02375 -0.00545 0.00000 -0.00438 -0.00443 2.01932 D1 0.34662 0.00035 0.00000 -0.04287 -0.04274 0.30388 D2 -1.27352 0.00278 0.00000 -0.03530 -0.03529 -1.30881 D3 -2.84159 0.00141 0.00000 0.00899 0.00972 -2.83187 D4 -1.76225 -0.00052 0.00000 -0.04473 -0.04476 -1.80702 D5 2.90079 0.00192 0.00000 -0.03716 -0.03732 2.86348 D6 1.33272 0.00054 0.00000 0.00713 0.00769 1.34041 D7 2.51090 -0.00054 0.00000 -0.04745 -0.04758 2.46332 D8 0.89076 0.00189 0.00000 -0.03988 -0.04013 0.85063 D9 -0.67731 0.00052 0.00000 0.00441 0.00487 -0.67244 D10 0.51080 -0.00044 0.00000 0.06106 0.06099 0.57179 D11 2.65726 -0.00033 0.00000 0.06244 0.06232 2.71958 D12 -1.59858 -0.00034 0.00000 0.06370 0.06365 -1.53492 D13 2.62578 0.00032 0.00000 0.07178 0.07178 2.69756 D14 -1.51095 0.00042 0.00000 0.07316 0.07312 -1.43783 D15 0.51640 0.00041 0.00000 0.07442 0.07445 0.59085 D16 -1.64448 0.00018 0.00000 0.06586 0.06596 -1.57852 D17 0.50198 0.00029 0.00000 0.06725 0.06730 0.56928 D18 2.52933 0.00028 0.00000 0.06851 0.06863 2.59795 D19 -0.83979 -0.00096 0.00000 -0.04374 -0.04326 -0.88306 D20 0.72544 -0.00223 0.00000 -0.05664 -0.05627 0.66917 D21 2.34947 -0.00209 0.00000 -0.09766 -0.09680 2.25267 D22 -3.00974 0.00062 0.00000 -0.03575 -0.03560 -3.04534 D23 -1.44451 -0.00064 0.00000 -0.04865 -0.04861 -1.49312 D24 0.17952 -0.00051 0.00000 -0.08967 -0.08913 0.09039 D25 1.23265 0.00002 0.00000 -0.05130 -0.05141 1.18124 D26 2.79788 -0.00125 0.00000 -0.06420 -0.06442 2.73346 D27 -1.86128 -0.00111 0.00000 -0.10522 -0.10494 -1.96622 D28 0.43065 -0.00004 0.00000 0.10474 0.10447 0.53512 D29 2.54844 0.00060 0.00000 0.11348 0.11323 2.66167 D30 -1.71537 0.00028 0.00000 0.11063 0.11061 -1.60476 D31 2.61904 -0.00090 0.00000 0.09834 0.09823 2.71728 D32 -1.54635 -0.00026 0.00000 0.10708 0.10700 -1.43936 D33 0.47303 -0.00058 0.00000 0.10423 0.10437 0.57740 D34 -1.63839 -0.00080 0.00000 0.10406 0.10409 -1.53430 D35 0.47940 -0.00017 0.00000 0.11279 0.11286 0.59226 D36 2.49878 -0.00048 0.00000 0.10994 0.11023 2.60901 D37 0.86679 -0.00078 0.00000 -0.03935 -0.03944 0.82735 D38 2.76760 -0.00001 0.00000 -0.03436 -0.03516 2.73243 D39 -1.38813 0.00013 0.00000 -0.04044 -0.04165 -1.42979 D40 -1.36752 -0.00028 0.00000 -0.01237 -0.01179 -1.37931 D41 0.53328 0.00049 0.00000 -0.00737 -0.00752 0.52577 D42 2.66074 0.00063 0.00000 -0.01345 -0.01400 2.64673 D43 2.90005 -0.00075 0.00000 -0.02763 -0.02664 2.87341 D44 -1.48233 0.00002 0.00000 -0.02264 -0.02237 -1.50470 D45 0.64512 0.00016 0.00000 -0.02871 -0.02885 0.61627 D46 -1.75741 0.00090 0.00000 -0.04729 -0.04717 -1.80458 D47 2.43999 0.00037 0.00000 -0.04840 -0.04832 2.39167 D48 0.39363 0.00033 0.00000 -0.05335 -0.05353 0.34009 D49 0.40944 0.00048 0.00000 -0.08376 -0.08373 0.32570 D50 -1.67635 -0.00005 0.00000 -0.08487 -0.08488 -1.76123 D51 2.56047 -0.00009 0.00000 -0.08983 -0.09010 2.47038 D52 2.97192 0.00091 0.00000 0.01034 0.01086 2.98278 D53 0.88613 0.00038 0.00000 0.00923 0.00971 0.89585 D54 -1.16023 0.00035 0.00000 0.00428 0.00450 -1.15573 D55 1.18007 -0.00235 0.00000 -0.06978 -0.07046 1.10961 D56 -0.95594 -0.00166 0.00000 -0.06495 -0.06551 -1.02145 D57 -3.00710 -0.00193 0.00000 -0.07471 -0.07541 -3.08251 D58 -0.90735 -0.00021 0.00000 -0.00152 -0.00095 -0.90830 D59 -3.04336 0.00048 0.00000 0.00331 0.00400 -3.03936 D60 1.18867 0.00021 0.00000 -0.00645 -0.00590 1.18277 D61 2.80684 -0.00057 0.00000 -0.09194 -0.09199 2.71485 D62 0.67083 0.00012 0.00000 -0.08711 -0.08705 0.58378 D63 -1.38033 -0.00015 0.00000 -0.09687 -0.09694 -1.47727 D64 0.88219 0.00051 0.00000 -0.02733 -0.02846 0.85374 D65 -0.99097 -0.00076 0.00000 -0.04438 -0.04370 -1.03467 D66 3.10971 0.00016 0.00000 -0.00074 -0.00097 3.10874 D67 -1.22330 -0.00084 0.00000 -0.01973 -0.01976 -1.24306 D68 -3.09646 -0.00211 0.00000 -0.03678 -0.03501 -3.13147 D69 1.00422 -0.00119 0.00000 0.00687 0.00772 1.01195 D70 2.95020 0.00073 0.00000 -0.00520 -0.00591 2.94428 D71 1.07703 -0.00053 0.00000 -0.02225 -0.02116 1.05587 D72 -1.10547 0.00038 0.00000 0.02139 0.02158 -1.08389 D73 0.21846 0.00028 0.00000 0.02709 0.02764 0.24610 D74 1.62012 0.00235 0.00000 0.06661 0.06857 1.68869 D75 -1.32206 -0.00116 0.00000 -0.07776 -0.07965 -1.40171 D76 -1.50592 -0.00169 0.00000 0.00480 0.00277 -1.50316 D77 -0.10426 0.00037 0.00000 0.04431 0.04370 -0.06056 D78 -3.04644 -0.00313 0.00000 -0.10006 -0.10452 3.13222 D79 2.05562 -0.00038 0.00000 -0.05835 -0.05841 1.99721 D80 -2.82590 0.00168 0.00000 -0.01883 -0.01748 -2.84338 D81 0.51510 -0.00182 0.00000 -0.16320 -0.16570 0.34940 D82 -1.95964 -0.00128 0.00000 0.03683 0.04028 -1.91936 D83 1.18741 -0.00237 0.00000 -0.00476 -0.00238 1.18503 D84 -0.01409 0.00166 0.00000 0.03617 0.04046 0.02638 D85 3.13296 0.00057 0.00000 -0.00542 -0.00220 3.13076 D86 2.73157 0.00016 0.00000 0.10636 0.10691 2.83848 D87 -0.40456 -0.00094 0.00000 0.06477 0.06425 -0.34031 D88 1.78152 0.00177 0.00000 -0.06544 -0.06989 1.71163 D89 -1.37663 0.00254 0.00000 -0.00600 -0.00758 -1.38422 D90 0.18507 -0.00127 0.00000 -0.10302 -0.10855 0.07652 D91 -2.97309 -0.00050 0.00000 -0.04359 -0.04624 -3.01933 D92 3.13820 0.00211 0.00000 0.03924 0.03298 -3.11201 D93 -0.01995 0.00288 0.00000 0.09867 0.09529 0.07533 D94 0.13512 -0.00525 0.00000 -0.11884 -0.11551 0.01961 D95 -3.01063 -0.00445 0.00000 -0.08744 -0.08117 -3.09179 D96 -0.19898 0.00536 0.00000 0.14747 0.14273 -0.05625 D97 2.95504 0.00483 0.00000 0.10362 0.09402 3.04906 Item Value Threshold Converged? Maximum Force 0.025710 0.000450 NO RMS Force 0.003576 0.000300 NO Maximum Displacement 0.290199 0.001800 NO RMS Displacement 0.055325 0.001200 NO Predicted change in Energy=-1.406460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960652 -0.420771 2.222016 2 6 0 3.493598 -0.961556 0.288863 3 6 0 2.354555 1.269633 0.436416 4 6 0 2.446643 -1.360044 1.227540 5 6 0 0.305225 0.981741 -0.524679 6 6 0 0.070848 -0.332069 -0.688929 7 6 0 3.157071 0.370854 -0.405860 8 6 0 2.325974 1.031554 1.886390 9 6 0 -0.431590 1.396798 0.692491 10 8 0 -1.089093 0.280420 1.274575 11 6 0 -0.731104 -0.812125 0.430066 12 8 0 -1.109603 -1.916676 0.801168 13 8 0 -0.546823 2.462742 1.281893 14 1 0 2.393793 -0.673173 3.233819 15 1 0 0.841752 -0.534248 2.340362 16 1 0 3.694243 -1.753809 -0.478265 17 1 0 4.450821 -0.812334 0.871516 18 1 0 2.194770 2.297634 0.088948 19 1 0 2.019532 -2.371743 1.179781 20 1 0 0.639957 1.707674 -1.267172 21 1 0 0.428334 -0.999000 -1.471230 22 1 0 4.138245 0.851007 -0.677463 23 1 0 2.611820 0.174283 -1.370195 24 1 0 1.595385 1.721142 2.390178 25 1 0 3.342470 1.245537 2.324063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.525758 0.000000 3 C 2.490179 2.509461 0.000000 4 C 1.451691 1.461513 2.747646 0.000000 5 C 3.500259 3.821515 2.281741 3.624900 0.000000 6 C 3.471719 3.614906 3.007851 3.220868 1.344622 7 C 2.993965 1.539872 1.470124 2.483689 2.918960 8 C 1.534716 2.808545 1.469668 2.483624 3.146293 9 C 3.371325 4.596939 2.800777 4.021279 1.482118 10 O 3.269596 4.849246 3.679642 3.898047 2.381866 11 C 3.257268 4.229701 3.722237 3.321785 2.281112 12 O 3.699056 4.729077 4.720806 3.624710 3.487181 13 O 3.935215 5.388593 3.249052 4.855666 2.486575 14 H 1.129186 3.156819 3.406097 2.121260 4.607294 15 H 1.130850 3.379871 3.027800 2.120376 3.285505 16 H 3.474744 1.120896 3.431123 2.149727 4.355552 17 H 2.859740 1.130500 2.986340 2.107953 4.728005 18 H 3.463310 3.514149 1.096837 3.839068 2.382959 19 H 2.212693 2.226035 3.731548 1.099199 4.133991 20 H 4.295224 4.205865 2.456408 4.347252 1.091018 21 H 4.040101 3.534851 3.534987 3.389289 2.198738 22 H 3.842696 2.152845 2.144184 3.373321 3.838291 23 H 3.698931 2.195481 2.128337 3.021535 2.585975 24 H 2.179333 3.900719 2.144152 3.401482 3.272250 25 H 2.167122 3.006017 2.130673 2.965455 4.172502 6 7 8 9 10 6 C 0.000000 7 C 3.177893 0.000000 8 C 3.684742 2.526195 0.000000 9 C 2.269306 3.890685 3.027038 0.000000 10 O 2.361345 4.567488 3.549817 1.420363 0.000000 11 C 1.457988 4.149231 3.855613 2.244531 1.426536 12 O 2.474840 4.989411 4.655422 3.383878 2.247614 13 O 3.475144 4.576390 3.265988 1.223483 2.248697 14 H 4.571693 3.862622 2.173995 4.327345 4.108341 15 H 3.132375 3.704275 2.204708 2.840038 2.351116 16 H 3.898040 2.192713 3.901538 5.321607 5.485512 17 H 4.674378 2.169196 2.990797 5.361926 5.661026 18 H 3.468642 2.209828 2.202492 2.841397 4.032197 19 H 3.383742 3.366020 3.489359 4.521875 4.087359 20 H 2.195177 2.977383 3.639333 2.255025 3.389269 21 H 1.088387 3.233809 4.358646 3.340809 3.388058 22 H 4.235979 1.125618 3.144880 4.801881 5.609018 23 H 2.679003 1.125114 3.379640 3.874476 4.550036 24 H 4.002598 3.475626 1.123875 2.663826 3.244483 25 H 4.719160 2.872616 1.127214 4.114418 4.655279 11 12 13 14 15 11 C 0.000000 12 O 1.225158 0.000000 13 O 3.388853 4.441523 0.000000 14 H 4.200633 4.442733 4.721356 0.000000 15 H 2.490045 2.843944 3.468493 1.796217 0.000000 16 H 4.614708 4.973974 6.234108 4.079033 4.191503 17 H 5.200694 5.669466 5.989239 3.135475 3.906433 18 H 4.283421 5.402458 2.994447 4.330763 3.862522 19 H 3.249688 3.184638 5.474381 2.691521 2.471943 20 H 3.333138 4.524921 2.911410 5.385470 4.252204 21 H 2.234758 2.893298 4.529269 5.109469 3.862013 22 H 5.263381 6.114436 5.327911 4.545807 4.679003 23 H 3.922892 4.789146 4.716741 4.686434 4.171738 24 H 3.958792 4.803711 2.523356 2.661189 2.378493 25 H 4.941174 5.669194 4.206460 2.325745 3.069445 16 17 18 19 20 16 H 0.000000 17 H 1.811269 0.000000 18 H 4.357102 3.920979 0.000000 19 H 2.436312 2.904815 4.798302 0.000000 20 H 4.683258 5.044513 2.145823 4.953024 0.000000 21 H 3.495980 4.658724 4.052437 3.382926 2.722592 22 H 2.649884 2.294285 2.541104 4.280703 3.649610 23 H 2.384265 3.062778 2.609913 3.651771 2.500029 24 H 4.970760 4.108327 2.446889 4.289134 3.780110 25 H 4.119814 2.751939 2.723942 4.017992 4.518198 21 22 23 24 25 21 H 0.000000 22 H 4.220904 0.000000 23 H 2.480809 1.807708 0.000000 24 H 4.865352 4.078443 4.191219 0.000000 25 H 5.285298 3.130187 3.915224 1.811871 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.994917 0.358716 1.561586 2 6 0 -2.620338 0.807891 -0.318759 3 6 0 -1.206390 -1.265300 -0.314272 4 6 0 -1.614328 1.282894 0.629047 5 6 0 0.771601 -0.666071 -1.281131 6 6 0 0.835237 0.673990 -1.371666 7 6 0 -2.131737 -0.429953 -1.093497 8 6 0 -1.180472 -1.107140 1.146631 9 6 0 1.577911 -1.051730 -0.098844 10 8 0 2.100322 0.104731 0.539213 11 6 0 1.591390 1.188551 -0.236241 12 8 0 1.834553 2.309686 0.193805 13 8 0 1.837860 -2.125744 0.426353 14 1 0 -1.437096 0.496970 2.591356 15 1 0 0.102785 0.606568 1.673124 16 1 0 -2.933865 1.609974 -1.036235 17 1 0 -3.539834 0.505895 0.265497 18 1 0 -0.924869 -2.243586 -0.722628 19 1 0 -1.319211 2.341718 0.635009 20 1 0 0.517028 -1.385885 -2.060476 21 1 0 0.381668 1.332894 -2.109708 22 1 0 -3.049508 -1.014852 -1.380908 23 1 0 -1.634084 -0.112003 -2.051166 24 1 0 -0.359291 -1.725492 1.600939 25 1 0 -2.153348 -1.472675 1.583103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1550169 0.7659884 0.6329914 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.4482081597 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.013839 0.005426 0.009852 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.883598129502E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 0.001223425 0.000267744 0.000199967 2 6 -0.002787331 0.000796583 0.003227799 3 6 0.000018020 0.000670774 0.001791042 4 6 -0.000801919 0.003658246 -0.007935530 5 6 0.010669559 0.039722447 0.001626410 6 6 0.008214313 -0.045980672 -0.010358855 7 6 -0.000858370 -0.004003925 0.003052936 8 6 -0.001142809 -0.000531084 -0.003474385 9 6 -0.010049805 0.014744983 0.019990186 10 8 0.014383063 0.002842493 -0.018526929 11 6 -0.012792353 -0.015058755 0.013981667 12 8 -0.001313936 0.002990967 0.000881098 13 8 -0.002183375 -0.002888133 -0.000191338 14 1 0.000817240 0.001159951 -0.000370207 15 1 0.000565560 -0.000482920 0.000450413 16 1 -0.000899458 0.000215511 0.000087351 17 1 -0.000335360 0.000390438 -0.000601253 18 1 -0.001311112 0.000230353 -0.000038426 19 1 -0.001426855 0.001474693 -0.001232940 20 1 0.001473691 0.001073261 -0.000631218 21 1 -0.002443175 -0.000426171 -0.001618633 22 1 0.000135428 -0.000377965 0.001039377 23 1 0.000796917 0.000283711 -0.000676806 24 1 0.000050031 0.000232310 -0.000489388 25 1 -0.000001388 -0.001004841 -0.000182338 ------------------------------------------------------------------- Cartesian Forces: Max 0.045980672 RMS 0.008973334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044673553 RMS 0.004471176 Search for a saddle point. Step number 11 out of a maximum of 150 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 --- -0.02888 -0.01653 0.00092 0.00289 0.00576 Eigenvalues --- 0.00977 0.01361 0.01470 0.01687 0.01768 Eigenvalues --- 0.02157 0.02247 0.02477 0.02536 0.02638 Eigenvalues --- 0.03033 0.03359 0.03550 0.03610 0.03638 Eigenvalues --- 0.03713 0.03845 0.03947 0.04041 0.04232 Eigenvalues --- 0.04394 0.04834 0.05017 0.05613 0.06470 Eigenvalues --- 0.06748 0.07029 0.07464 0.07882 0.08005 Eigenvalues --- 0.08402 0.09293 0.09533 0.11451 0.11550 Eigenvalues --- 0.11762 0.13140 0.15317 0.19369 0.21553 Eigenvalues --- 0.22949 0.26993 0.27426 0.29218 0.31529 Eigenvalues --- 0.34614 0.35310 0.37655 0.37783 0.38062 Eigenvalues --- 0.38096 0.38337 0.38515 0.39054 0.39215 Eigenvalues --- 0.41566 0.41909 0.42055 0.44003 0.49724 Eigenvalues --- 0.64563 0.92186 1.28861 1.30426 Eigenvectors required to have negative eigenvalues: R9 R13 D86 D63 D62 1 -0.64925 -0.40199 -0.12997 0.12423 0.11685 D27 D49 D80 D51 D61 1 0.11647 0.11595 0.11274 0.11255 0.10849 RFO step: Lambda0=1.083685189D-04 Lambda=-2.62894911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.04044298 RMS(Int)= 0.00188026 Iteration 2 RMS(Cart)= 0.00283793 RMS(Int)= 0.00028956 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00028955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74330 0.00027 0.00000 0.00192 0.00221 2.74551 R2 2.90019 -0.00090 0.00000 -0.00602 -0.00583 2.89436 R3 2.13385 -0.00028 0.00000 -0.00193 -0.00193 2.13193 R4 2.13700 -0.00046 0.00000 -0.00229 -0.00229 2.13471 R5 2.76186 -0.00488 0.00000 -0.01530 -0.01547 2.74639 R6 2.90994 -0.00150 0.00000 -0.01390 -0.01387 2.89606 R7 2.11819 -0.00037 0.00000 -0.00050 -0.00050 2.11769 R8 2.13633 -0.00054 0.00000 -0.00055 -0.00055 2.13579 R9 4.31186 -0.00374 0.00000 -0.03577 -0.03561 4.27626 R10 2.77813 0.00119 0.00000 0.00031 0.00043 2.77856 R11 2.77727 -0.00452 0.00000 -0.00810 -0.00820 2.76907 R12 2.07272 0.00042 0.00000 -0.00045 -0.00045 2.07227 R13 6.08656 -0.00646 0.00000 -0.22231 -0.22250 5.86406 R14 2.07719 -0.00075 0.00000 -0.00137 -0.00137 2.07581 R15 2.54097 0.04467 0.00000 0.12082 0.12048 2.66145 R16 2.80080 0.01170 0.00000 0.01912 0.01893 2.81972 R17 2.06172 0.00160 0.00000 -0.00170 -0.00170 2.06002 R18 2.75520 0.01087 0.00000 0.01551 0.01562 2.77082 R19 2.05675 0.00062 0.00000 -0.00213 -0.00213 2.05462 R20 2.12711 -0.00029 0.00000 -0.00075 -0.00075 2.12636 R21 2.12616 0.00014 0.00000 0.00053 0.00053 2.12669 R22 2.12382 -0.00011 0.00000 -0.00145 -0.00145 2.12236 R23 2.13013 -0.00026 0.00000 0.00015 0.00015 2.13027 R24 2.68410 -0.00401 0.00000 -0.02205 -0.02204 2.66205 R25 2.31205 -0.00240 0.00000 -0.00344 -0.00344 2.30861 R26 2.69576 -0.00036 0.00000 -0.01770 -0.01750 2.67826 R27 2.31521 -0.00202 0.00000 -0.00411 -0.00411 2.31110 A1 1.96360 0.00047 0.00000 -0.01263 -0.01264 1.95096 A2 1.91856 0.00025 0.00000 0.01085 0.01079 1.92935 A3 1.91559 -0.00025 0.00000 0.00165 0.00168 1.91727 A4 1.89249 -0.00149 0.00000 -0.00340 -0.00340 1.88909 A5 1.93197 0.00079 0.00000 0.00554 0.00558 1.93755 A6 1.83727 0.00021 0.00000 -0.00112 -0.00114 1.83613 A7 1.94887 0.00202 0.00000 -0.01055 -0.01118 1.93769 A8 1.95527 -0.00125 0.00000 0.00438 0.00460 1.95987 A9 1.88759 0.00014 0.00000 0.00592 0.00602 1.89361 A10 1.91977 0.00076 0.00000 0.00310 0.00334 1.92311 A11 1.87901 -0.00239 0.00000 -0.00445 -0.00429 1.87472 A12 1.86968 0.00057 0.00000 0.00181 0.00169 1.87138 A13 1.74347 0.00076 0.00000 -0.03518 -0.03478 1.70869 A14 1.95807 0.00097 0.00000 0.00824 0.00806 1.96612 A15 1.42425 -0.00116 0.00000 -0.00292 -0.00309 1.42116 A16 2.06784 -0.00227 0.00000 0.00347 0.00298 2.07082 A17 2.06124 0.00179 0.00000 0.00137 0.00114 2.06238 A18 2.05053 0.00047 0.00000 0.01020 0.01032 2.06085 A19 2.09831 -0.00202 0.00000 -0.00498 -0.00567 2.09264 A20 1.52495 0.00350 0.00000 0.03375 0.03409 1.55904 A21 2.08886 0.00038 0.00000 0.00285 0.00334 2.09220 A22 1.63005 0.00069 0.00000 0.01567 0.01549 1.64554 A23 2.09601 0.00165 0.00000 0.00215 0.00234 2.09835 A24 1.55208 -0.00365 0.00000 -0.04574 -0.04577 1.50631 A25 1.90846 -0.00355 0.00000 -0.01941 -0.01983 1.88864 A26 1.63609 0.00310 0.00000 0.04481 0.04510 1.68119 A27 1.49788 0.00080 0.00000 -0.01779 -0.01829 1.47959 A28 1.86219 -0.00144 0.00000 -0.00574 -0.00570 1.85649 A29 2.24014 0.00069 0.00000 -0.00808 -0.00824 2.23190 A30 2.12361 0.00075 0.00000 0.01425 0.01441 2.13802 A31 1.68161 -0.00363 0.00000 0.00393 0.00347 1.68508 A32 1.41412 0.00300 0.00000 0.02870 0.02874 1.44286 A33 1.56063 0.00160 0.00000 0.05034 0.05043 1.61106 A34 1.90058 -0.00419 0.00000 -0.01170 -0.01255 1.88803 A35 2.25142 0.00195 0.00000 0.00748 0.00604 2.25745 A36 2.13005 0.00229 0.00000 0.00869 0.00659 2.13664 A37 1.97123 0.00050 0.00000 -0.01464 -0.01500 1.95622 A38 1.86237 -0.00084 0.00000 0.00536 0.00545 1.86782 A39 1.91923 0.00024 0.00000 0.00327 0.00342 1.92265 A40 1.93188 -0.00051 0.00000 0.00540 0.00554 1.93742 A41 1.91062 0.00049 0.00000 0.00443 0.00451 1.91513 A42 1.86518 0.00007 0.00000 -0.00324 -0.00332 1.86185 A43 1.95378 0.00212 0.00000 -0.00833 -0.00854 1.94524 A44 1.90485 0.00044 0.00000 0.00290 0.00311 1.90796 A45 1.88535 -0.00189 0.00000 -0.00283 -0.00293 1.88241 A46 1.93424 -0.00101 0.00000 0.00909 0.00912 1.94336 A47 1.91217 -0.00034 0.00000 -0.00208 -0.00204 1.91014 A48 1.87097 0.00060 0.00000 0.00136 0.00134 1.87230 A49 1.92471 -0.00967 0.00000 -0.02732 -0.02751 1.89721 A50 2.32737 0.00765 0.00000 0.02541 0.02542 2.35279 A51 2.03058 0.00202 0.00000 0.00249 0.00250 2.03308 A52 1.81644 0.02428 0.00000 0.06998 0.07031 1.88675 A53 1.91794 -0.00899 0.00000 -0.02350 -0.02323 1.89471 A54 2.34514 0.00747 0.00000 0.04067 0.04047 2.38562 A55 2.01932 0.00151 0.00000 -0.01654 -0.01674 2.00258 D1 0.30388 0.00020 0.00000 0.00075 0.00051 0.30440 D2 -1.30881 -0.00268 0.00000 -0.03711 -0.03706 -1.34586 D3 -2.83187 -0.00044 0.00000 -0.00348 -0.00363 -2.83550 D4 -1.80702 0.00161 0.00000 0.00595 0.00584 -1.80118 D5 2.86348 -0.00127 0.00000 -0.03191 -0.03173 2.83175 D6 1.34041 0.00097 0.00000 0.00172 0.00170 1.34211 D7 2.46332 0.00136 0.00000 0.00018 0.00004 2.46335 D8 0.85063 -0.00152 0.00000 -0.03768 -0.03753 0.81309 D9 -0.67244 0.00072 0.00000 -0.00405 -0.00410 -0.67654 D10 0.57179 0.00004 0.00000 0.02617 0.02620 0.59799 D11 2.71958 0.00051 0.00000 0.03415 0.03420 2.75378 D12 -1.53492 0.00041 0.00000 0.03577 0.03583 -1.49909 D13 2.69756 -0.00037 0.00000 0.02930 0.02930 2.72686 D14 -1.43783 0.00009 0.00000 0.03729 0.03730 -1.40053 D15 0.59085 0.00000 0.00000 0.03890 0.03894 0.62978 D16 -1.57852 -0.00055 0.00000 0.02903 0.02902 -1.54950 D17 0.56928 -0.00009 0.00000 0.03702 0.03702 0.60630 D18 2.59795 -0.00018 0.00000 0.03863 0.03865 2.63661 D19 -0.88306 0.00056 0.00000 -0.05028 -0.05023 -0.93329 D20 0.66917 0.00492 0.00000 -0.00232 -0.00220 0.66697 D21 2.25267 0.00121 0.00000 -0.04603 -0.04607 2.20660 D22 -3.04534 -0.00103 0.00000 -0.04969 -0.04961 -3.09495 D23 -1.49312 0.00333 0.00000 -0.00172 -0.00158 -1.49470 D24 0.09039 -0.00038 0.00000 -0.04544 -0.04546 0.04494 D25 1.18124 -0.00109 0.00000 -0.05821 -0.05826 1.12297 D26 2.73346 0.00327 0.00000 -0.01024 -0.01023 2.72323 D27 -1.96622 -0.00045 0.00000 -0.05396 -0.05410 -2.02032 D28 0.53512 0.00059 0.00000 0.06172 0.06168 0.59680 D29 2.66167 -0.00032 0.00000 0.06311 0.06304 2.72471 D30 -1.60476 -0.00058 0.00000 0.06387 0.06386 -1.54090 D31 2.71728 0.00100 0.00000 0.06207 0.06201 2.77929 D32 -1.43936 0.00009 0.00000 0.06345 0.06338 -1.37598 D33 0.57740 -0.00017 0.00000 0.06421 0.06420 0.64159 D34 -1.53430 0.00074 0.00000 0.06338 0.06340 -1.47090 D35 0.59226 -0.00017 0.00000 0.06476 0.06476 0.65701 D36 2.60901 -0.00043 0.00000 0.06552 0.06558 2.67459 D37 0.82735 -0.00115 0.00000 -0.01899 -0.01867 0.80868 D38 2.73243 -0.00215 0.00000 -0.01121 -0.01138 2.72105 D39 -1.42979 -0.00152 0.00000 0.00048 0.00024 -1.42955 D40 -1.37931 0.00058 0.00000 -0.00505 -0.00449 -1.38380 D41 0.52577 -0.00043 0.00000 0.00273 0.00280 0.52857 D42 2.64673 0.00021 0.00000 0.01441 0.01442 2.66116 D43 2.87341 0.00047 0.00000 -0.01527 -0.01479 2.85861 D44 -1.50470 -0.00053 0.00000 -0.00749 -0.00750 -1.51220 D45 0.61627 0.00011 0.00000 0.00420 0.00412 0.62039 D46 -1.80458 -0.00113 0.00000 -0.01977 -0.01987 -1.82445 D47 2.39167 -0.00003 0.00000 -0.02052 -0.02055 2.37111 D48 0.34009 -0.00011 0.00000 -0.02247 -0.02258 0.31751 D49 0.32570 -0.00056 0.00000 -0.03384 -0.03384 0.29186 D50 -1.76123 0.00054 0.00000 -0.03459 -0.03453 -1.79576 D51 2.47038 0.00046 0.00000 -0.03654 -0.03655 2.43383 D52 2.98278 -0.00044 0.00000 0.00176 0.00172 2.98451 D53 0.89585 0.00066 0.00000 0.00101 0.00104 0.89688 D54 -1.15573 0.00058 0.00000 -0.00094 -0.00099 -1.15672 D55 1.10961 0.00158 0.00000 -0.05079 -0.05054 1.05907 D56 -1.02145 0.00025 0.00000 -0.05517 -0.05502 -1.07647 D57 -3.08251 0.00034 0.00000 -0.06106 -0.06094 3.13973 D58 -0.90830 0.00140 0.00000 -0.01260 -0.01245 -0.92075 D59 -3.03936 0.00006 0.00000 -0.01698 -0.01693 -3.05629 D60 1.18277 0.00015 0.00000 -0.02287 -0.02285 1.15992 D61 2.71485 0.00090 0.00000 -0.04556 -0.04544 2.66940 D62 0.58378 -0.00043 0.00000 -0.04994 -0.04992 0.53386 D63 -1.47727 -0.00034 0.00000 -0.05583 -0.05584 -1.53312 D64 0.85374 -0.00194 0.00000 -0.02226 -0.02210 0.83164 D65 -1.03467 0.00164 0.00000 -0.01176 -0.01108 -1.04575 D66 3.10874 -0.00004 0.00000 -0.00760 -0.00756 3.10118 D67 -1.24306 -0.00006 0.00000 -0.01840 -0.01858 -1.26164 D68 -3.13147 0.00353 0.00000 -0.00789 -0.00755 -3.13902 D69 1.01195 0.00184 0.00000 -0.00374 -0.00404 1.00791 D70 2.94428 -0.00150 0.00000 -0.01811 -0.01834 2.92595 D71 1.05587 0.00209 0.00000 -0.00760 -0.00731 1.04856 D72 -1.08389 0.00040 0.00000 -0.00345 -0.00380 -1.08769 D73 0.24610 -0.00002 0.00000 0.01904 0.01941 0.26550 D74 1.68869 0.00167 0.00000 0.04994 0.04997 1.73866 D75 -1.40171 0.00055 0.00000 -0.05084 -0.05059 -1.45230 D76 -1.50316 -0.00161 0.00000 -0.02173 -0.02140 -1.52456 D77 -0.06056 0.00008 0.00000 0.00917 0.00916 -0.05141 D78 3.13222 -0.00104 0.00000 -0.09161 -0.09140 3.04082 D79 1.99721 -0.00167 0.00000 -0.02623 -0.02606 1.97115 D80 -2.84338 0.00002 0.00000 0.00467 0.00450 -2.83888 D81 0.34940 -0.00110 0.00000 -0.09611 -0.09606 0.25334 D82 -1.91936 0.00263 0.00000 0.01383 0.01382 -1.90554 D83 1.18503 0.00267 0.00000 0.03403 0.03419 1.21922 D84 0.02638 -0.00032 0.00000 0.00776 0.00744 0.03381 D85 3.13076 -0.00029 0.00000 0.02796 0.02781 -3.12461 D86 2.83848 -0.00024 0.00000 0.00666 0.00641 2.84489 D87 -0.34031 -0.00020 0.00000 0.02686 0.02678 -0.31353 D88 1.71163 -0.00275 0.00000 -0.00961 -0.00978 1.70185 D89 -1.38422 -0.00253 0.00000 -0.02719 -0.02762 -1.41184 D90 0.07652 -0.00045 0.00000 -0.02494 -0.02433 0.05219 D91 -3.01933 -0.00022 0.00000 -0.04252 -0.04217 -3.06150 D92 -3.11201 0.00059 0.00000 0.06747 0.06783 -3.04417 D93 0.07533 0.00081 0.00000 0.04989 0.04999 0.12532 D94 0.01961 0.00048 0.00000 -0.02096 -0.02127 -0.00166 D95 -3.09179 0.00026 0.00000 -0.03803 -0.03812 -3.12991 D96 -0.05625 -0.00070 0.00000 0.02555 0.02603 -0.03022 D97 3.04906 -0.00064 0.00000 0.04122 0.04124 3.09030 Item Value Threshold Converged? Maximum Force 0.044674 0.000450 NO RMS Force 0.004471 0.000300 NO Maximum Displacement 0.197976 0.001800 NO RMS Displacement 0.041181 0.001200 NO Predicted change in Energy=-1.181373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947807 -0.399361 2.215160 2 6 0 3.474877 -0.946842 0.292574 3 6 0 2.379407 1.284696 0.450935 4 6 0 2.412949 -1.335008 1.205698 5 6 0 0.344683 0.996277 -0.496385 6 6 0 0.133155 -0.384889 -0.672922 7 6 0 3.137224 0.369753 -0.415394 8 6 0 2.369520 1.037905 1.895300 9 6 0 -0.451969 1.394050 0.700938 10 8 0 -1.075585 0.247033 1.229978 11 6 0 -0.714873 -0.861625 0.424107 12 8 0 -1.148209 -1.937926 0.810740 13 8 0 -0.651588 2.444383 1.292054 14 1 0 2.362366 -0.671734 3.228430 15 1 0 0.826088 -0.477867 2.323168 16 1 0 3.699913 -1.744716 -0.461464 17 1 0 4.418218 -0.776653 0.891339 18 1 0 2.214791 2.311023 0.101538 19 1 0 1.959528 -2.332983 1.134294 20 1 0 0.695586 1.719197 -1.233006 21 1 0 0.465629 -1.035776 -1.477870 22 1 0 4.112403 0.831529 -0.734629 23 1 0 2.553331 0.165888 -1.355620 24 1 0 1.686119 1.752793 2.427525 25 1 0 3.406104 1.194323 2.309805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.515555 0.000000 3 C 2.476856 2.490962 0.000000 4 C 1.452861 1.453328 2.726471 0.000000 5 C 3.445329 3.767795 2.262897 3.551014 0.000000 6 C 3.410893 3.523503 3.015994 3.103128 1.408378 7 C 2.987652 1.532530 1.470352 2.461448 2.863106 8 C 1.531628 2.780245 1.465330 2.471468 3.133983 9 C 3.356802 4.589843 2.844495 3.988772 1.492133 10 O 3.244890 4.796954 3.690613 3.830576 2.357722 11 C 3.242134 4.192681 3.765898 3.258566 2.328469 12 O 3.731608 4.756435 4.791537 3.633366 3.542153 13 O 3.961800 5.433882 3.352504 4.866481 2.507604 14 H 1.128167 3.151605 3.397409 2.129303 4.552752 15 H 1.129639 3.370361 3.004111 2.121687 3.217876 16 H 3.470471 1.120632 3.428344 2.145593 4.332647 17 H 2.828035 1.130211 2.932552 2.105158 4.654325 18 H 3.447443 3.498285 1.096597 3.814706 2.362916 19 H 2.215244 2.219496 3.705521 1.098473 4.043614 20 H 4.236295 4.142416 2.420683 4.269050 1.090117 21 H 4.029931 3.492556 3.573154 3.329134 2.259907 22 H 3.860288 2.150392 2.148069 3.368516 3.778838 23 H 3.665602 2.191793 2.132047 2.971994 2.511166 24 H 2.178381 3.878878 2.146315 3.399361 3.304696 25 H 2.162270 2.942539 2.125481 2.933074 4.157670 6 7 8 9 10 6 C 0.000000 7 C 3.108091 0.000000 8 C 3.690722 2.524897 0.000000 9 C 2.322604 3.895855 3.084500 0.000000 10 O 2.341241 4.524386 3.596787 1.408697 0.000000 11 C 1.466255 4.130340 3.909745 2.287756 1.417273 12 O 2.501015 5.019335 4.733525 3.405712 2.226001 13 O 3.532950 4.644843 3.386617 1.221665 2.238743 14 H 4.502467 3.868146 2.167984 4.310008 4.081354 15 H 3.076582 3.682327 2.205180 2.787317 2.310174 16 H 3.823036 2.188542 3.881657 5.333025 5.443659 17 H 4.578444 2.159338 2.915085 5.335441 5.598614 18 H 3.492984 2.210573 2.205074 2.883007 4.044750 19 H 3.224398 3.330658 3.479958 4.460258 3.984665 20 H 2.248821 2.907075 3.612826 2.272167 3.372032 21 H 1.087259 3.200279 4.393543 3.390169 3.369477 22 H 4.161477 1.125221 3.161765 4.817757 5.578220 23 H 2.574234 1.125396 3.370857 3.843129 4.456560 24 H 4.073592 3.478605 1.123105 2.771501 3.365774 25 H 4.701358 2.859881 1.127292 4.184862 4.706264 11 12 13 14 15 11 C 0.000000 12 O 1.222984 0.000000 13 O 3.418629 4.436545 0.000000 14 H 4.167696 4.446639 4.748016 0.000000 15 H 2.475533 2.883931 3.433113 1.793665 0.000000 16 H 4.588510 5.015987 6.289589 4.068862 4.197374 17 H 5.155013 5.686841 6.019848 3.114407 3.878506 18 H 4.330436 5.465007 3.106644 4.323895 3.826492 19 H 3.133957 3.149411 5.446654 2.703226 2.477815 20 H 3.375805 4.577229 2.952406 5.329082 4.182163 21 H 2.245313 2.942122 4.586083 5.087179 3.858637 22 H 5.245192 6.142645 5.422578 4.585659 4.675950 23 H 3.860618 4.777086 4.740593 4.663860 4.114762 24 H 4.075982 4.926339 2.689324 2.641418 2.392987 25 H 4.976468 5.727124 4.366158 2.327107 3.074554 16 17 18 19 20 16 H 0.000000 17 H 1.811956 0.000000 18 H 4.355638 3.874612 0.000000 19 H 2.433401 2.919991 4.764299 0.000000 20 H 4.649726 4.959848 2.106953 4.860229 0.000000 21 H 3.463563 4.615545 4.093307 3.276870 2.775376 22 H 2.623319 2.307280 2.547354 4.259329 3.565246 23 H 2.400953 3.068389 2.615248 3.577238 2.424669 24 H 4.963284 4.027695 2.449761 4.294271 3.792330 25 H 4.050210 2.630811 2.746396 3.989523 4.491538 21 22 23 24 25 21 H 0.000000 22 H 4.163916 0.000000 23 H 2.411937 1.805384 0.000000 24 H 4.951547 4.090819 4.193150 0.000000 25 H 5.288309 3.146277 3.901313 1.812207 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.967332 0.327639 1.564681 2 6 0 -2.589671 0.846682 -0.286433 3 6 0 -1.261210 -1.260297 -0.313326 4 6 0 -1.552913 1.278954 0.635756 5 6 0 0.708205 -0.687599 -1.269425 6 6 0 0.768397 0.717431 -1.345560 7 6 0 -2.132101 -0.371251 -1.096321 8 6 0 -1.242541 -1.119460 1.145100 9 6 0 1.571096 -1.083713 -0.118351 10 8 0 2.082720 0.082000 0.484793 11 6 0 1.587606 1.201262 -0.229896 12 8 0 1.914096 2.286825 0.229067 13 8 0 1.894718 -2.146786 0.389200 14 1 0 -1.383729 0.479714 2.602104 15 1 0 0.142110 0.517751 1.659976 16 1 0 -2.915842 1.668535 -0.974901 17 1 0 -3.495028 0.533409 0.313205 18 1 0 -0.997642 -2.234983 -0.741162 19 1 0 -1.209253 2.322278 0.631839 20 1 0 0.417897 -1.388497 -2.052254 21 1 0 0.349709 1.385727 -2.094035 22 1 0 -3.060500 -0.910372 -1.433284 23 1 0 -1.595883 -0.038266 -2.028044 24 1 0 -0.474823 -1.793828 1.611150 25 1 0 -2.246498 -1.415675 1.563569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1563699 0.7661420 0.6296223 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.4186231584 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.007839 -0.004359 0.006785 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.417879597654E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001088523 -0.000825993 0.001631831 2 6 0.004278340 -0.001213097 -0.000932241 3 6 -0.010772600 0.003528687 -0.007457776 4 6 -0.009609685 -0.000368359 -0.004301190 5 6 0.005074195 -0.022486016 0.006753869 6 6 0.009672789 0.014531292 0.008854607 7 6 0.001624696 -0.000609885 0.000292868 8 6 -0.000772260 0.000691535 0.000674249 9 6 -0.000908326 -0.003629560 -0.002485761 10 8 0.000052384 0.004874795 0.002461927 11 6 0.001688870 0.005190993 -0.004125572 12 8 -0.000016743 -0.002838610 -0.000400096 13 8 0.000101095 -0.000291871 0.000254689 14 1 0.001122297 0.000095299 -0.000180557 15 1 -0.000042836 -0.000273645 0.000622987 16 1 -0.000751784 -0.000080206 -0.000350720 17 1 0.000369773 -0.000203322 -0.000221738 18 1 0.001186713 0.001589602 0.001076659 19 1 -0.001547691 0.000618683 -0.000472401 20 1 -0.002526902 -0.001164938 -0.001734314 21 1 -0.000472187 0.002686794 0.000458460 22 1 0.000362701 0.000009082 0.001211387 23 1 0.001267733 0.000116141 -0.000817926 24 1 -0.000487947 0.000316571 -0.000935598 25 1 0.000018853 -0.000263972 0.000122356 ------------------------------------------------------------------- Cartesian Forces: Max 0.022486016 RMS 0.004358266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019124921 RMS 0.002030811 Search for a saddle point. Step number 12 out of a maximum of 150 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 --- -0.03442 -0.00607 0.00092 0.00299 0.00581 Eigenvalues --- 0.00976 0.01394 0.01470 0.01703 0.01796 Eigenvalues --- 0.02201 0.02257 0.02478 0.02553 0.02808 Eigenvalues --- 0.03053 0.03411 0.03552 0.03652 0.03679 Eigenvalues --- 0.03727 0.03849 0.03949 0.04052 0.04268 Eigenvalues --- 0.04431 0.04870 0.04999 0.05657 0.06473 Eigenvalues --- 0.06750 0.07032 0.07460 0.07931 0.08092 Eigenvalues --- 0.08397 0.09295 0.09529 0.11448 0.11601 Eigenvalues --- 0.11806 0.13158 0.15208 0.19378 0.21496 Eigenvalues --- 0.23049 0.26979 0.27395 0.29461 0.34349 Eigenvalues --- 0.35343 0.36580 0.37655 0.37784 0.38062 Eigenvalues --- 0.38127 0.38337 0.38516 0.39209 0.40618 Eigenvalues --- 0.41655 0.41961 0.42041 0.44245 0.49917 Eigenvalues --- 0.66400 0.92029 1.28871 1.30430 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D92 D80 1 -0.62802 -0.61104 -0.15919 0.14723 0.11132 D86 D93 D74 A26 D19 1 -0.10684 0.10556 0.08895 0.07221 -0.07044 RFO step: Lambda0=3.676792305D-03 Lambda=-6.39258646D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.04678559 RMS(Int)= 0.00355226 Iteration 2 RMS(Cart)= 0.00552345 RMS(Int)= 0.00042530 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00042527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74551 0.00091 0.00000 0.00706 0.00662 2.75213 R2 2.89436 0.00154 0.00000 0.01424 0.01425 2.90861 R3 2.13193 0.00023 0.00000 -0.00070 -0.00070 2.13123 R4 2.13471 0.00012 0.00000 0.00002 0.00002 2.13473 R5 2.74639 0.00329 0.00000 0.00832 0.00863 2.75503 R6 2.89606 0.00034 0.00000 -0.00168 -0.00134 2.89472 R7 2.11769 0.00014 0.00000 -0.00218 -0.00218 2.11551 R8 2.13579 0.00016 0.00000 -0.00010 -0.00010 2.13569 R9 4.27626 -0.00684 0.00000 0.25089 0.25129 4.52755 R10 2.77856 0.00202 0.00000 -0.00225 -0.00214 2.77642 R11 2.76907 0.00127 0.00000 -0.00228 -0.00153 2.76755 R12 2.07227 0.00097 0.00000 -0.00530 -0.00530 2.06696 R13 5.86406 -0.00823 0.00000 -0.03115 -0.03188 5.83218 R14 2.07581 0.00011 0.00000 -0.00197 -0.00197 2.07384 R15 2.66145 -0.01912 0.00000 -0.05318 -0.05349 2.60796 R16 2.81972 -0.00111 0.00000 0.00250 0.00267 2.82239 R17 2.06002 -0.00041 0.00000 -0.00038 -0.00038 2.05964 R18 2.77082 -0.00280 0.00000 0.01444 0.01425 2.78507 R19 2.05462 -0.00209 0.00000 -0.00124 -0.00124 2.05338 R20 2.12636 -0.00003 0.00000 0.00058 0.00058 2.12694 R21 2.12669 0.00000 0.00000 0.00170 0.00170 2.12839 R22 2.12236 0.00006 0.00000 -0.00122 -0.00122 2.12114 R23 2.13027 0.00003 0.00000 0.00196 0.00196 2.13223 R24 2.66205 -0.00486 0.00000 -0.00168 -0.00154 2.66051 R25 2.30861 -0.00014 0.00000 -0.00074 -0.00074 2.30787 R26 2.67826 0.00082 0.00000 -0.00636 -0.00642 2.67183 R27 2.31110 0.00238 0.00000 0.00072 0.00072 2.31182 A1 1.95096 0.00038 0.00000 0.00210 0.00157 1.95253 A2 1.92935 -0.00004 0.00000 0.00785 0.00795 1.93730 A3 1.91727 -0.00028 0.00000 -0.00154 -0.00131 1.91596 A4 1.88909 0.00075 0.00000 -0.00701 -0.00683 1.88226 A5 1.93755 -0.00099 0.00000 -0.00187 -0.00173 1.93582 A6 1.83613 0.00018 0.00000 0.00041 0.00030 1.83644 A7 1.93769 -0.00164 0.00000 -0.01193 -0.01201 1.92568 A8 1.95987 0.00100 0.00000 0.01127 0.01133 1.97120 A9 1.89361 -0.00005 0.00000 -0.00498 -0.00511 1.88850 A10 1.92311 -0.00054 0.00000 0.00422 0.00430 1.92741 A11 1.87472 0.00149 0.00000 -0.00531 -0.00543 1.86929 A12 1.87138 -0.00016 0.00000 0.00648 0.00649 1.87787 A13 1.70869 0.00114 0.00000 0.00656 0.00474 1.71344 A14 1.96612 -0.00207 0.00000 -0.06783 -0.06726 1.89886 A15 1.42116 0.00192 0.00000 -0.00165 -0.00160 1.41957 A16 2.07082 -0.00053 0.00000 -0.01273 -0.01427 2.05655 A17 2.06238 0.00037 0.00000 0.04047 0.04029 2.10268 A18 2.06085 -0.00016 0.00000 0.00566 0.00425 2.06510 A19 2.09264 0.00027 0.00000 -0.02191 -0.02212 2.07052 A20 1.55904 -0.00221 0.00000 -0.01865 -0.01857 1.54046 A21 2.09220 -0.00028 0.00000 -0.00562 -0.00687 2.08533 A22 1.64554 0.00113 0.00000 0.05842 0.05871 1.70425 A23 2.09835 0.00002 0.00000 0.02750 0.02859 2.12694 A24 1.50631 0.00096 0.00000 -0.06390 -0.06417 1.44215 A25 1.88864 0.00203 0.00000 -0.01868 -0.01870 1.86994 A26 1.68119 -0.00129 0.00000 -0.02295 -0.02299 1.65820 A27 1.47959 0.00003 0.00000 -0.01947 -0.01899 1.46060 A28 1.85649 0.00198 0.00000 0.01062 0.01021 1.86670 A29 2.23190 -0.00167 0.00000 0.01327 0.01234 2.24424 A30 2.13802 -0.00069 0.00000 -0.00227 -0.00309 2.13494 A31 1.68508 0.00262 0.00000 0.02953 0.02864 1.71372 A32 1.44286 -0.00142 0.00000 -0.02771 -0.02705 1.41581 A33 1.61106 -0.00030 0.00000 0.01271 0.01267 1.62373 A34 1.88803 0.00106 0.00000 0.00448 0.00434 1.89237 A35 2.25745 -0.00122 0.00000 -0.00007 -0.00036 2.25709 A36 2.13664 0.00012 0.00000 -0.00536 -0.00513 2.13151 A37 1.95622 0.00137 0.00000 0.01024 0.01005 1.96627 A38 1.86782 0.00013 0.00000 -0.00186 -0.00174 1.86608 A39 1.92265 -0.00130 0.00000 -0.00864 -0.00869 1.91396 A40 1.93742 -0.00023 0.00000 -0.00053 -0.00046 1.93696 A41 1.91513 -0.00019 0.00000 0.00296 0.00301 1.91814 A42 1.86185 0.00015 0.00000 -0.00305 -0.00310 1.85875 A43 1.94524 -0.00058 0.00000 0.00682 0.00794 1.95318 A44 1.90796 0.00025 0.00000 0.00474 0.00454 1.91249 A45 1.88241 0.00033 0.00000 -0.01548 -0.01601 1.86641 A46 1.94336 -0.00013 0.00000 0.00126 0.00080 1.94416 A47 1.91014 0.00002 0.00000 -0.00487 -0.00511 1.90503 A48 1.87230 0.00016 0.00000 0.00695 0.00715 1.87945 A49 1.89721 0.00138 0.00000 -0.00537 -0.00547 1.89174 A50 2.35279 -0.00042 0.00000 0.01205 0.01210 2.36489 A51 2.03308 -0.00096 0.00000 -0.00666 -0.00661 2.02647 A52 1.88675 -0.00567 0.00000 -0.00270 -0.00317 1.88359 A53 1.89471 0.00128 0.00000 -0.00425 -0.00495 1.88977 A54 2.38562 -0.00250 0.00000 -0.01579 -0.01551 2.37011 A55 2.00258 0.00123 0.00000 0.01960 0.01983 2.02241 D1 0.30440 0.00183 0.00000 0.00963 0.00973 0.31413 D2 -1.34586 0.00179 0.00000 -0.04630 -0.04632 -1.39218 D3 -2.83550 0.00194 0.00000 0.03792 0.03787 -2.79763 D4 -1.80118 0.00066 0.00000 0.01173 0.01188 -1.78929 D5 2.83175 0.00061 0.00000 -0.04420 -0.04416 2.78758 D6 1.34211 0.00076 0.00000 0.04002 0.04003 1.38214 D7 2.46335 0.00063 0.00000 0.00759 0.00766 2.47101 D8 0.81309 0.00059 0.00000 -0.04834 -0.04839 0.76470 D9 -0.67654 0.00074 0.00000 0.03588 0.03580 -0.64074 D10 0.59799 -0.00083 0.00000 0.00620 0.00624 0.60423 D11 2.75378 -0.00122 0.00000 0.01578 0.01599 2.76977 D12 -1.49909 -0.00072 0.00000 0.01803 0.01804 -1.48105 D13 2.72686 -0.00014 0.00000 0.01262 0.01255 2.73941 D14 -1.40053 -0.00053 0.00000 0.02220 0.02230 -1.37823 D15 0.62978 -0.00002 0.00000 0.02444 0.02435 0.65413 D16 -1.54950 -0.00003 0.00000 0.00804 0.00807 -1.54143 D17 0.60630 -0.00042 0.00000 0.01762 0.01782 0.62412 D18 2.63661 0.00008 0.00000 0.01987 0.01987 2.65648 D19 -0.93329 -0.00066 0.00000 -0.03714 -0.03657 -0.96986 D20 0.66697 -0.00254 0.00000 -0.02700 -0.02759 0.63938 D21 2.20660 -0.00077 0.00000 -0.06556 -0.06545 2.14115 D22 -3.09495 0.00054 0.00000 -0.04201 -0.04145 -3.13641 D23 -1.49470 -0.00134 0.00000 -0.03187 -0.03248 -1.52717 D24 0.04494 0.00043 0.00000 -0.07043 -0.07034 -0.02540 D25 1.12297 0.00017 0.00000 -0.05358 -0.05302 1.06995 D26 2.72323 -0.00171 0.00000 -0.04344 -0.04404 2.67919 D27 -2.02032 0.00006 0.00000 -0.08200 -0.08190 -2.10223 D28 0.59680 -0.00088 0.00000 0.06155 0.06144 0.65824 D29 2.72471 -0.00025 0.00000 0.06593 0.06590 2.79061 D30 -1.54090 -0.00067 0.00000 0.05684 0.05687 -1.48403 D31 2.77929 -0.00116 0.00000 0.07059 0.07051 2.84980 D32 -1.37598 -0.00052 0.00000 0.07496 0.07497 -1.30101 D33 0.64159 -0.00094 0.00000 0.06587 0.06593 0.70753 D34 -1.47090 -0.00080 0.00000 0.07755 0.07745 -1.39346 D35 0.65701 -0.00016 0.00000 0.08193 0.08190 0.73892 D36 2.67459 -0.00058 0.00000 0.07284 0.07287 2.74746 D37 0.80868 -0.00115 0.00000 -0.05240 -0.05273 0.75596 D38 2.72105 0.00096 0.00000 -0.05424 -0.05445 2.66660 D39 -1.42955 0.00032 0.00000 -0.05708 -0.05726 -1.48681 D40 -1.38380 -0.00026 0.00000 -0.00954 -0.00996 -1.39376 D41 0.52857 0.00186 0.00000 -0.01138 -0.01168 0.51689 D42 2.66116 0.00122 0.00000 -0.01421 -0.01450 2.64666 D43 2.85861 -0.00074 0.00000 -0.01212 -0.01243 2.84619 D44 -1.51220 0.00137 0.00000 -0.01396 -0.01415 -1.52635 D45 0.62039 0.00073 0.00000 -0.01680 -0.01697 0.60342 D46 -1.82445 0.00311 0.00000 0.03543 0.03524 -1.78921 D47 2.37111 0.00219 0.00000 0.03127 0.03098 2.40209 D48 0.31751 0.00225 0.00000 0.03351 0.03320 0.35072 D49 0.29186 0.00110 0.00000 -0.05035 -0.05031 0.24156 D50 -1.79576 0.00018 0.00000 -0.05451 -0.05457 -1.85033 D51 2.43383 0.00025 0.00000 -0.05227 -0.05235 2.38148 D52 2.98451 0.00030 0.00000 0.03032 0.03089 3.01540 D53 0.89688 -0.00063 0.00000 0.02617 0.02663 0.92351 D54 -1.15672 -0.00056 0.00000 0.02841 0.02886 -1.12786 D55 1.05907 -0.00091 0.00000 -0.03225 -0.03169 1.02738 D56 -1.07647 -0.00072 0.00000 -0.04411 -0.04386 -1.12033 D57 3.13973 -0.00084 0.00000 -0.05038 -0.04994 3.08980 D58 -0.92075 -0.00046 0.00000 0.02047 0.02029 -0.90046 D59 -3.05629 -0.00027 0.00000 0.00861 0.00812 -3.04817 D60 1.15992 -0.00039 0.00000 0.00234 0.00204 1.16196 D61 2.66940 0.00021 0.00000 -0.06910 -0.06858 2.60082 D62 0.53386 0.00040 0.00000 -0.08096 -0.08075 0.45311 D63 -1.53312 0.00028 0.00000 -0.08723 -0.08683 -1.61994 D64 0.83164 0.00027 0.00000 -0.01968 -0.02064 0.81099 D65 -1.04575 -0.00042 0.00000 -0.01909 -0.01949 -1.06524 D66 3.10118 -0.00063 0.00000 -0.01301 -0.01348 3.08770 D67 -1.26164 0.00015 0.00000 0.00207 0.00160 -1.26004 D68 -3.13902 -0.00055 0.00000 0.00265 0.00275 -3.13627 D69 1.00791 -0.00075 0.00000 0.00873 0.00876 1.01667 D70 2.92595 0.00012 0.00000 -0.02055 -0.02012 2.90582 D71 1.04856 -0.00057 0.00000 -0.01997 -0.01897 1.02959 D72 -1.08769 -0.00078 0.00000 -0.01389 -0.01296 -1.10066 D73 0.26550 0.00085 0.00000 0.02735 0.02660 0.29211 D74 1.73866 0.00027 0.00000 0.00787 0.00754 1.74619 D75 -1.45230 -0.00068 0.00000 -0.01432 -0.01446 -1.46677 D76 -1.52456 0.00073 0.00000 0.05570 0.05521 -1.46935 D77 -0.05141 0.00015 0.00000 0.03623 0.03614 -0.01527 D78 3.04082 -0.00080 0.00000 0.01404 0.01414 3.05496 D79 1.97115 0.00185 0.00000 -0.00844 -0.00925 1.96190 D80 -2.83888 0.00127 0.00000 -0.02792 -0.02832 -2.86720 D81 0.25334 0.00032 0.00000 -0.05011 -0.05032 0.20303 D82 -1.90554 -0.00167 0.00000 0.02240 0.02267 -1.88287 D83 1.21922 -0.00143 0.00000 0.02414 0.02440 1.24361 D84 0.03381 0.00051 0.00000 -0.00328 -0.00324 0.03058 D85 -3.12461 0.00074 0.00000 -0.00154 -0.00151 -3.12613 D86 2.84489 -0.00083 0.00000 0.06029 0.05989 2.90479 D87 -0.31353 -0.00059 0.00000 0.06202 0.06162 -0.25192 D88 1.70185 0.00157 0.00000 -0.03521 -0.03590 1.66595 D89 -1.41184 0.00149 0.00000 -0.01358 -0.01419 -1.42603 D90 0.05219 -0.00063 0.00000 -0.05713 -0.05711 -0.00492 D91 -3.06150 -0.00071 0.00000 -0.03550 -0.03540 -3.09690 D92 -3.04417 0.00029 0.00000 -0.03695 -0.03715 -3.08132 D93 0.12532 0.00021 0.00000 -0.01532 -0.01544 0.10988 D94 -0.00166 -0.00085 0.00000 -0.03168 -0.03188 -0.03354 D95 -3.12991 -0.00104 0.00000 -0.03326 -0.03343 3.11985 D96 -0.03022 0.00108 0.00000 0.05482 0.05448 0.02426 D97 3.09030 0.00107 0.00000 0.03794 0.03712 3.12742 Item Value Threshold Converged? Maximum Force 0.019125 0.000450 NO RMS Force 0.002031 0.000300 NO Maximum Displacement 0.175198 0.001800 NO RMS Displacement 0.048586 0.001200 NO Predicted change in Energy=-6.392687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914914 -0.380240 2.173640 2 6 0 3.498874 -0.948227 0.316290 3 6 0 2.450723 1.316059 0.432512 4 6 0 2.383835 -1.330231 1.174325 5 6 0 0.270015 0.985186 -0.503041 6 6 0 0.100775 -0.374345 -0.669283 7 6 0 3.186288 0.363578 -0.410297 8 6 0 2.391810 1.051715 1.871774 9 6 0 -0.464473 1.366697 0.740203 10 8 0 -1.020575 0.201983 1.302623 11 6 0 -0.709781 -0.883336 0.451430 12 8 0 -1.114368 -1.979337 0.814345 13 8 0 -0.665707 2.406273 1.348723 14 1 0 2.286161 -0.658688 3.201534 15 1 0 0.788258 -0.423765 2.243380 16 1 0 3.776900 -1.745480 -0.418774 17 1 0 4.399851 -0.758625 0.971691 18 1 0 2.264356 2.336019 0.084191 19 1 0 1.875184 -2.296765 1.067390 20 1 0 0.602875 1.723030 -1.232906 21 1 0 0.418176 -1.012525 -1.489461 22 1 0 4.170603 0.796400 -0.742871 23 1 0 2.599146 0.147457 -1.346830 24 1 0 1.726674 1.788110 2.396403 25 1 0 3.426960 1.152526 2.309301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.506249 0.000000 3 C 2.489187 2.497824 0.000000 4 C 1.456365 1.457896 2.749111 0.000000 5 C 3.425595 3.851612 2.395876 3.555692 0.000000 6 C 3.372439 3.584379 3.097365 3.086255 1.380073 7 C 2.974288 1.531820 1.469218 2.454373 2.983227 8 C 1.539172 2.764940 1.464522 2.481968 3.185307 9 C 3.281466 4.609414 2.931826 3.946485 1.493546 10 O 3.116850 4.766682 3.748089 3.735525 2.353604 11 C 3.179330 4.211324 3.850517 3.208232 2.315683 12 O 3.685288 4.753236 4.869837 3.576080 3.527098 13 O 3.886483 5.446313 3.426389 4.826135 2.514775 14 H 1.127796 3.143109 3.405024 2.137776 4.526703 15 H 1.129651 3.366923 3.011647 2.123776 3.129943 16 H 3.471524 1.119478 3.443321 2.156624 4.445434 17 H 2.786174 1.130159 2.897262 2.105259 4.719242 18 H 3.444702 3.516274 1.093791 3.826755 2.479312 19 H 2.213240 2.240329 3.713060 1.097428 3.976684 20 H 4.213046 4.233490 2.520671 4.276562 1.089915 21 H 4.007284 3.571495 3.639716 3.325735 2.232896 22 H 3.870226 2.148667 2.146988 3.375017 3.912511 23 H 3.624962 2.185407 2.133945 2.930212 2.615075 24 H 2.187876 3.867183 2.145681 3.413120 3.342651 25 H 2.157327 2.896623 2.121820 2.922390 4.231261 6 7 8 9 10 6 C 0.000000 7 C 3.183079 0.000000 8 C 3.706678 2.512484 0.000000 9 C 2.310278 3.957013 3.088368 0.000000 10 O 2.340512 4.545097 3.562352 1.407880 0.000000 11 C 1.473795 4.180517 3.921947 2.281713 1.413874 12 O 2.500745 5.048232 4.753812 3.409371 2.237268 13 O 3.520182 4.701554 3.384792 1.221274 2.233149 14 H 4.454210 3.860127 2.169079 4.210264 3.909108 15 H 2.993105 3.662302 2.210545 2.652288 2.132712 16 H 3.931496 2.190211 3.871613 5.386847 5.456335 17 H 4.617631 2.154522 2.849510 5.313400 5.514826 18 H 3.548927 2.232711 2.204798 2.969250 4.102373 19 H 3.140105 3.313605 3.482277 4.359128 3.832035 20 H 2.229071 3.032956 3.645544 2.271423 3.373142 21 H 1.086604 3.274248 4.410694 3.378042 3.367605 22 H 4.235512 1.125530 3.172642 4.899865 5.611213 23 H 2.640682 1.126295 3.349640 3.902309 4.486085 24 H 4.088788 3.469485 1.122461 2.778797 3.355523 25 H 4.718771 2.841931 1.128330 4.201332 4.658058 11 12 13 14 15 11 C 0.000000 12 O 1.223363 0.000000 13 O 3.410074 4.440770 0.000000 14 H 4.072985 4.359632 4.641166 0.000000 15 H 2.380422 2.842874 3.305078 1.793590 0.000000 16 H 4.650898 5.049731 6.332287 4.063256 4.214971 17 H 5.137563 5.649912 5.984864 3.074064 3.843556 18 H 4.398250 5.529123 3.192059 4.322797 3.802284 19 H 3.009856 3.016988 5.352928 2.721538 2.464242 20 H 3.369451 4.565927 2.956506 5.307570 4.089946 21 H 2.248563 2.931030 4.573649 5.061621 3.797065 22 H 5.297737 6.169325 5.509660 4.607248 4.674051 23 H 3.904519 4.794175 4.798700 4.629843 4.061430 24 H 4.105588 4.976755 2.683886 2.635922 2.407578 25 H 4.970819 5.715516 4.386857 2.319051 3.074376 16 17 18 19 20 16 H 0.000000 17 H 1.815308 0.000000 18 H 4.381712 3.863265 0.000000 19 H 2.475707 2.957867 4.751928 0.000000 20 H 4.771563 5.043400 2.207039 4.803008 0.000000 21 H 3.600643 4.687800 4.134914 3.210862 2.753760 22 H 2.592527 2.326022 2.586163 4.256015 3.718530 23 H 2.414872 3.072306 2.636231 3.510954 2.545684 24 H 4.961342 3.957466 2.436314 4.298201 3.799874 25 H 3.995409 2.527492 2.775503 3.980949 4.565979 21 22 23 24 25 21 H 0.000000 22 H 4.232059 0.000000 23 H 2.474375 1.804265 0.000000 24 H 4.965447 4.100161 4.179084 0.000000 25 H 5.307619 3.161579 3.881074 1.817285 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.897863 0.308822 1.530033 2 6 0 -2.592489 0.896039 -0.220596 3 6 0 -1.356854 -1.271601 -0.337489 4 6 0 -1.481260 1.297277 0.633594 5 6 0 0.752044 -0.675907 -1.305953 6 6 0 0.801753 0.702359 -1.356103 7 6 0 -2.200078 -0.316965 -1.069777 8 6 0 -1.265653 -1.127579 1.117077 9 6 0 1.562070 -1.098221 -0.124349 10 8 0 2.040712 0.057362 0.521915 11 6 0 1.609182 1.181005 -0.219870 12 8 0 1.935083 2.272495 0.226286 13 8 0 1.871532 -2.165046 0.383220 14 1 0 -1.251757 0.465227 2.589382 15 1 0 0.223152 0.442676 1.569040 16 1 0 -2.963151 1.726595 -0.873295 17 1 0 -3.449253 0.574357 0.442530 18 1 0 -1.099996 -2.238177 -0.780358 19 1 0 -1.058774 2.309471 0.597326 20 1 0 0.454051 -1.374265 -2.087881 21 1 0 0.401831 1.378938 -2.106444 22 1 0 -3.157054 -0.802495 -1.409300 23 1 0 -1.668671 0.028231 -2.000897 24 1 0 -0.522483 -1.846479 1.553882 25 1 0 -2.271621 -1.353948 1.575242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1580479 0.7646810 0.6266284 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.3210740181 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.004761 -0.003400 0.007981 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.591850994243E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002015498 -0.001751922 -0.000954487 2 6 0.000851187 -0.003229278 0.005142996 3 6 -0.004053852 -0.004091460 0.001717950 4 6 -0.006104881 0.005375352 -0.002267644 5 6 0.003659153 -0.004431394 0.004134194 6 6 0.003610411 0.002553376 0.001254964 7 6 -0.002173066 0.003451859 -0.002308759 8 6 0.000990400 0.000647019 -0.002172988 9 6 0.001259329 0.001131717 -0.000898550 10 8 -0.007346314 0.001045561 0.001151998 11 6 0.002812399 -0.002679840 -0.000187052 12 8 0.000077898 0.002760505 -0.001143517 13 8 0.000820890 -0.000811979 -0.001466918 14 1 0.001725232 0.000724778 -0.000887193 15 1 0.003283224 -0.000831177 0.003239676 16 1 -0.001362941 -0.000041430 -0.000237525 17 1 0.000858842 -0.000650878 -0.001018577 18 1 -0.002586549 -0.001408125 -0.002581338 19 1 -0.000039280 0.001254545 -0.001921584 20 1 0.001437445 -0.000707781 0.000795938 21 1 0.000619682 0.000444498 -0.000295205 22 1 0.000455849 -0.000134486 0.001581380 23 1 -0.000027844 0.001689171 -0.000804085 24 1 -0.000294761 -0.000274893 -0.000555865 25 1 -0.000487948 -0.000033740 0.000682189 ------------------------------------------------------------------- Cartesian Forces: Max 0.007346314 RMS 0.002315940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005635760 RMS 0.001427471 Search for a saddle point. Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03572 -0.00689 0.00107 0.00313 0.00559 Eigenvalues --- 0.00967 0.01370 0.01493 0.01712 0.01856 Eigenvalues --- 0.02195 0.02325 0.02466 0.02525 0.03036 Eigenvalues --- 0.03111 0.03521 0.03548 0.03659 0.03712 Eigenvalues --- 0.03833 0.03915 0.03977 0.04108 0.04402 Eigenvalues --- 0.04712 0.04872 0.05146 0.06304 0.06659 Eigenvalues --- 0.06847 0.07044 0.07483 0.07905 0.08086 Eigenvalues --- 0.08415 0.09330 0.09543 0.11436 0.11566 Eigenvalues --- 0.11785 0.13076 0.15038 0.19554 0.21465 Eigenvalues --- 0.23063 0.26915 0.27347 0.29454 0.34315 Eigenvalues --- 0.35328 0.36508 0.37672 0.37786 0.38063 Eigenvalues --- 0.38131 0.38337 0.38514 0.39230 0.40526 Eigenvalues --- 0.41650 0.41947 0.42049 0.44398 0.49761 Eigenvalues --- 0.66529 0.91893 1.28864 1.30497 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D92 D80 1 -0.61825 -0.61227 -0.15376 0.13663 0.11655 D93 D86 A15 D75 A33 1 0.10818 -0.10749 0.08456 -0.08220 0.07594 RFO step: Lambda0=7.746750175D-04 Lambda=-9.04042767D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.07434945 RMS(Int)= 0.00229042 Iteration 2 RMS(Cart)= 0.00272607 RMS(Int)= 0.00084471 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00084471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75213 -0.00275 0.00000 -0.01725 -0.01693 2.73520 R2 2.90861 -0.00079 0.00000 0.00949 0.01051 2.91913 R3 2.13123 -0.00042 0.00000 -0.00039 -0.00039 2.13084 R4 2.13473 -0.00304 0.00000 -0.01084 -0.01084 2.12389 R5 2.75503 -0.00274 0.00000 0.00578 0.00495 2.75998 R6 2.89472 0.00101 0.00000 -0.00142 -0.00192 2.89280 R7 2.11551 -0.00015 0.00000 -0.00300 -0.00300 2.11250 R8 2.13569 -0.00002 0.00000 -0.00134 -0.00134 2.13435 R9 4.52755 -0.00564 0.00000 0.15117 0.15068 4.67823 R10 2.77642 -0.00348 0.00000 -0.01798 -0.01776 2.75866 R11 2.76755 -0.00122 0.00000 -0.01726 -0.01711 2.75043 R12 2.06696 -0.00005 0.00000 -0.00526 -0.00526 2.06170 R13 5.83218 -0.00223 0.00000 -0.10419 -0.10380 5.72837 R14 2.07384 -0.00090 0.00000 -0.00273 -0.00273 2.07111 R15 2.60796 -0.00415 0.00000 -0.03906 -0.03899 2.56898 R16 2.82239 -0.00086 0.00000 -0.00638 -0.00629 2.81610 R17 2.05964 -0.00057 0.00000 -0.00205 -0.00205 2.05759 R18 2.78507 0.00016 0.00000 0.01204 0.01224 2.79731 R19 2.05338 0.00014 0.00000 0.00234 0.00234 2.05572 R20 2.12694 -0.00012 0.00000 0.00026 0.00026 2.12720 R21 2.12839 0.00036 0.00000 0.00090 0.00090 2.12929 R22 2.12114 -0.00027 0.00000 -0.00331 -0.00331 2.11784 R23 2.13223 -0.00019 0.00000 0.00208 0.00208 2.13432 R24 2.66051 0.00078 0.00000 0.01022 0.00979 2.67029 R25 2.30787 -0.00156 0.00000 -0.00142 -0.00142 2.30646 R26 2.67183 0.00163 0.00000 0.00455 0.00420 2.67604 R27 2.31182 -0.00284 0.00000 -0.00275 -0.00275 2.30907 A1 1.95253 -0.00002 0.00000 -0.01130 -0.01161 1.94092 A2 1.93730 0.00004 0.00000 0.00461 0.00457 1.94186 A3 1.91596 0.00048 0.00000 0.01238 0.01249 1.92846 A4 1.88226 0.00061 0.00000 -0.00793 -0.00793 1.87434 A5 1.93582 -0.00069 0.00000 0.00680 0.00702 1.94284 A6 1.83644 -0.00045 0.00000 -0.00433 -0.00439 1.83205 A7 1.92568 -0.00077 0.00000 -0.02730 -0.02812 1.89756 A8 1.97120 -0.00016 0.00000 0.01654 0.01690 1.98810 A9 1.88850 0.00073 0.00000 0.00451 0.00434 1.89284 A10 1.92741 -0.00001 0.00000 0.00311 0.00358 1.93100 A11 1.86929 0.00045 0.00000 -0.00130 -0.00122 1.86808 A12 1.87787 -0.00018 0.00000 0.00452 0.00430 1.88217 A13 1.71344 -0.00237 0.00000 -0.08589 -0.08498 1.62846 A14 1.89886 0.00374 0.00000 0.03429 0.03363 1.93249 A15 1.41957 -0.00153 0.00000 -0.06346 -0.06457 1.35500 A16 2.05655 0.00034 0.00000 0.01940 0.01860 2.07515 A17 2.10268 -0.00166 0.00000 -0.01983 -0.02627 2.07641 A18 2.06510 0.00129 0.00000 0.04154 0.04141 2.10651 A19 2.07052 0.00013 0.00000 -0.00733 -0.00881 2.06171 A20 1.54046 0.00318 0.00000 0.08970 0.09007 1.63053 A21 2.08533 0.00129 0.00000 0.03170 0.03438 2.11971 A22 1.70425 -0.00201 0.00000 -0.00893 -0.00889 1.69535 A23 2.12694 -0.00139 0.00000 -0.02472 -0.02600 2.10094 A24 1.44215 -0.00017 0.00000 -0.08659 -0.08798 1.35416 A25 1.86994 0.00054 0.00000 -0.01860 -0.01935 1.85059 A26 1.65820 0.00240 0.00000 0.04906 0.04935 1.70755 A27 1.46060 -0.00210 0.00000 -0.08363 -0.08279 1.37781 A28 1.86670 0.00064 0.00000 0.01255 0.01247 1.87917 A29 2.24424 0.00026 0.00000 0.02169 0.01920 2.26344 A30 2.13494 -0.00108 0.00000 -0.01579 -0.01557 2.11936 A31 1.71372 -0.00029 0.00000 0.01520 0.01495 1.72867 A32 1.41581 0.00313 0.00000 0.05686 0.05655 1.47236 A33 1.62373 -0.00156 0.00000 -0.02458 -0.02432 1.59941 A34 1.89237 -0.00040 0.00000 -0.00168 -0.00232 1.89005 A35 2.25709 0.00049 0.00000 0.00347 0.00344 2.26054 A36 2.13151 -0.00015 0.00000 -0.00465 -0.00486 2.12665 A37 1.96627 -0.00031 0.00000 -0.01561 -0.01584 1.95043 A38 1.86608 -0.00030 0.00000 -0.00765 -0.00778 1.85830 A39 1.91396 0.00122 0.00000 0.01684 0.01715 1.93110 A40 1.93696 0.00034 0.00000 0.01685 0.01705 1.95401 A41 1.91814 -0.00103 0.00000 -0.00899 -0.00903 1.90911 A42 1.85875 0.00015 0.00000 -0.00026 -0.00026 1.85849 A43 1.95318 -0.00050 0.00000 0.00193 0.00133 1.95450 A44 1.91249 -0.00032 0.00000 0.00168 0.00170 1.91420 A45 1.86641 0.00034 0.00000 -0.01549 -0.01531 1.85109 A46 1.94416 0.00066 0.00000 0.01382 0.01394 1.95810 A47 1.90503 -0.00011 0.00000 -0.00855 -0.00845 1.89658 A48 1.87945 -0.00007 0.00000 0.00546 0.00541 1.88486 A49 1.89174 0.00173 0.00000 0.00044 0.00062 1.89236 A50 2.36489 -0.00204 0.00000 -0.00216 -0.00237 2.36253 A51 2.02647 0.00033 0.00000 0.00200 0.00178 2.02826 A52 1.88359 -0.00360 0.00000 -0.01320 -0.01345 1.87013 A53 1.88977 0.00168 0.00000 0.00234 0.00269 1.89245 A54 2.37011 -0.00052 0.00000 -0.00557 -0.00585 2.36426 A55 2.02241 -0.00108 0.00000 0.00409 0.00381 2.02622 D1 0.31413 0.00225 0.00000 0.06276 0.06253 0.37666 D2 -1.39218 0.00280 0.00000 0.02420 0.02407 -1.36811 D3 -2.79763 0.00132 0.00000 0.07636 0.07627 -2.72136 D4 -1.78929 0.00146 0.00000 0.07738 0.07733 -1.71196 D5 2.78758 0.00201 0.00000 0.03883 0.03887 2.82645 D6 1.38214 0.00053 0.00000 0.09099 0.09106 1.47320 D7 2.47101 0.00170 0.00000 0.07252 0.07238 2.54339 D8 0.76470 0.00225 0.00000 0.03397 0.03392 0.79862 D9 -0.64074 0.00077 0.00000 0.08613 0.08611 -0.55463 D10 0.60423 -0.00105 0.00000 -0.03894 -0.03882 0.56541 D11 2.76977 -0.00078 0.00000 -0.01859 -0.01861 2.75116 D12 -1.48105 -0.00084 0.00000 -0.01978 -0.01974 -1.50079 D13 2.73941 -0.00060 0.00000 -0.04573 -0.04565 2.69376 D14 -1.37823 -0.00033 0.00000 -0.02538 -0.02545 -1.40367 D15 0.65413 -0.00039 0.00000 -0.02657 -0.02657 0.62756 D16 -1.54143 -0.00116 0.00000 -0.05180 -0.05172 -1.59315 D17 0.62412 -0.00089 0.00000 -0.03145 -0.03151 0.59261 D18 2.65648 -0.00095 0.00000 -0.03264 -0.03264 2.62384 D19 -0.96986 -0.00159 0.00000 -0.08139 -0.08140 -1.05125 D20 0.63938 0.00097 0.00000 0.01568 0.01573 0.65511 D21 2.14115 -0.00059 0.00000 -0.09432 -0.09389 2.04726 D22 -3.13641 -0.00088 0.00000 -0.07680 -0.07682 3.06996 D23 -1.52717 0.00169 0.00000 0.02028 0.02031 -1.50686 D24 -0.02540 0.00013 0.00000 -0.08972 -0.08932 -0.11472 D25 1.06995 -0.00105 0.00000 -0.09552 -0.09578 0.97417 D26 2.67919 0.00152 0.00000 0.00155 0.00135 2.68054 D27 -2.10223 -0.00005 0.00000 -0.10845 -0.10828 -2.21051 D28 0.65824 -0.00017 0.00000 0.06588 0.06550 0.72374 D29 2.79061 -0.00015 0.00000 0.07198 0.07172 2.86233 D30 -1.48403 0.00048 0.00000 0.07604 0.07580 -1.40823 D31 2.84980 -0.00094 0.00000 0.06969 0.06952 2.91932 D32 -1.30101 -0.00091 0.00000 0.07580 0.07575 -1.22527 D33 0.70753 -0.00029 0.00000 0.07985 0.07983 0.78736 D34 -1.39346 -0.00090 0.00000 0.07600 0.07588 -1.31758 D35 0.73892 -0.00087 0.00000 0.08210 0.08210 0.82102 D36 2.74746 -0.00025 0.00000 0.08616 0.08618 2.83364 D37 0.75596 0.00102 0.00000 -0.00777 -0.00786 0.74809 D38 2.66660 0.00267 0.00000 0.01941 0.01874 2.68534 D39 -1.48681 0.00133 0.00000 -0.00305 -0.00570 -1.49251 D40 -1.39376 0.00034 0.00000 -0.00016 0.00136 -1.39240 D41 0.51689 0.00199 0.00000 0.02702 0.02796 0.54485 D42 2.64666 0.00065 0.00000 0.00455 0.00353 2.65019 D43 2.84619 -0.00057 0.00000 -0.02483 -0.02206 2.82413 D44 -1.52635 0.00108 0.00000 0.00235 0.00454 -1.52181 D45 0.60342 -0.00026 0.00000 -0.02011 -0.01990 0.58352 D46 -1.78921 -0.00193 0.00000 -0.04083 -0.04012 -1.82933 D47 2.40209 -0.00157 0.00000 -0.03222 -0.03115 2.37095 D48 0.35072 -0.00132 0.00000 -0.03655 -0.03551 0.31520 D49 0.24156 0.00116 0.00000 -0.04798 -0.04814 0.19342 D50 -1.85033 0.00152 0.00000 -0.03937 -0.03916 -1.88949 D51 2.38148 0.00177 0.00000 -0.04370 -0.04353 2.33795 D52 3.01540 0.00137 0.00000 0.08441 0.08251 3.09791 D53 0.92351 0.00172 0.00000 0.09303 0.09148 1.01500 D54 -1.12786 0.00198 0.00000 0.08869 0.08712 -1.04074 D55 1.02738 -0.00070 0.00000 -0.04590 -0.04552 0.98186 D56 -1.12033 -0.00041 0.00000 -0.05965 -0.05915 -1.17949 D57 3.08980 -0.00066 0.00000 -0.06940 -0.06894 3.02086 D58 -0.90046 -0.00049 0.00000 0.02795 0.02854 -0.87191 D59 -3.04817 -0.00019 0.00000 0.01420 0.01491 -3.03326 D60 1.16196 -0.00044 0.00000 0.00445 0.00512 1.16708 D61 2.60082 -0.00006 0.00000 -0.08847 -0.08983 2.51099 D62 0.45311 0.00024 0.00000 -0.10222 -0.10346 0.34965 D63 -1.61994 -0.00001 0.00000 -0.11196 -0.11325 -1.73320 D64 0.81099 -0.00098 0.00000 -0.04463 -0.04411 0.76688 D65 -1.06524 -0.00093 0.00000 -0.04690 -0.04718 -1.11242 D66 3.08770 -0.00090 0.00000 -0.04389 -0.04353 3.04417 D67 -1.26004 -0.00147 0.00000 -0.04911 -0.04847 -1.30851 D68 -3.13627 -0.00142 0.00000 -0.05139 -0.05154 3.09538 D69 1.01667 -0.00139 0.00000 -0.04838 -0.04789 0.96878 D70 2.90582 -0.00019 0.00000 -0.01794 -0.01891 2.88691 D71 1.02959 -0.00013 0.00000 -0.02022 -0.02198 1.00761 D72 -1.10066 -0.00011 0.00000 -0.01721 -0.01833 -1.11898 D73 0.29211 -0.00020 0.00000 0.01543 0.01566 0.30776 D74 1.74619 0.00298 0.00000 0.08033 0.08015 1.82635 D75 -1.46677 0.00197 0.00000 0.03393 0.03404 -1.43273 D76 -1.46935 -0.00330 0.00000 -0.03682 -0.03644 -1.50580 D77 -0.01527 -0.00012 0.00000 0.02808 0.02805 0.01278 D78 3.05496 -0.00113 0.00000 -0.01833 -0.01806 3.03690 D79 1.96190 -0.00245 0.00000 -0.10343 -0.10422 1.85768 D80 -2.86720 0.00073 0.00000 -0.03853 -0.03973 -2.90692 D81 0.20303 -0.00028 0.00000 -0.08494 -0.08584 0.11719 D82 -1.88287 -0.00236 0.00000 -0.02283 -0.02318 -1.90604 D83 1.24361 -0.00079 0.00000 0.00280 0.00283 1.24644 D84 0.03058 -0.00080 0.00000 -0.02269 -0.02274 0.00784 D85 -3.12613 0.00077 0.00000 0.00294 0.00326 -3.12286 D86 2.90479 -0.00134 0.00000 0.04602 0.04484 2.94963 D87 -0.25192 0.00024 0.00000 0.07165 0.07084 -0.18107 D88 1.66595 0.00178 0.00000 0.01014 0.00974 1.67569 D89 -1.42603 -0.00030 0.00000 -0.01365 -0.01377 -1.43980 D90 -0.00492 0.00104 0.00000 -0.02435 -0.02434 -0.02926 D91 -3.09690 -0.00104 0.00000 -0.04813 -0.04785 3.13844 D92 -3.08132 0.00193 0.00000 0.01764 0.01712 -3.06420 D93 0.10988 -0.00015 0.00000 -0.00614 -0.00639 0.10349 D94 -0.03354 0.00153 0.00000 0.00794 0.00772 -0.02582 D95 3.11985 0.00033 0.00000 -0.01203 -0.01260 3.10725 D96 0.02426 -0.00160 0.00000 0.00925 0.00923 0.03349 D97 3.12742 0.00001 0.00000 0.02738 0.02728 -3.12849 Item Value Threshold Converged? Maximum Force 0.005636 0.000450 NO RMS Force 0.001427 0.000300 NO Maximum Displacement 0.279285 0.001800 NO RMS Displacement 0.074173 0.001200 NO Predicted change in Energy=-4.625642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981452 -0.362619 2.231307 2 6 0 3.478166 -0.941897 0.321977 3 6 0 2.501927 1.327895 0.482251 4 6 0 2.356884 -1.294116 1.189030 5 6 0 0.262859 0.957945 -0.506876 6 6 0 0.142530 -0.386133 -0.671382 7 6 0 3.146071 0.363842 -0.404739 8 6 0 2.482844 1.063469 1.913367 9 6 0 -0.550197 1.342785 0.681225 10 8 0 -1.143031 0.175833 1.213679 11 6 0 -0.757210 -0.904603 0.383539 12 8 0 -1.196424 -2.002473 0.691495 13 8 0 -0.808141 2.388525 1.255311 14 1 0 2.422776 -0.661314 3.225026 15 1 0 0.869079 -0.378441 2.391171 16 1 0 3.753564 -1.740978 -0.409664 17 1 0 4.381090 -0.739647 0.969653 18 1 0 2.251242 2.316660 0.095212 19 1 0 1.795906 -2.220492 1.020768 20 1 0 0.668983 1.707710 -1.183979 21 1 0 0.513000 -1.021326 -1.473055 22 1 0 4.117378 0.755323 -0.817571 23 1 0 2.478448 0.166658 -1.290745 24 1 0 1.867457 1.813602 2.474251 25 1 0 3.540821 1.117264 2.305040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.494244 0.000000 3 C 2.487555 2.476022 0.000000 4 C 1.447404 1.460517 2.719470 0.000000 5 C 3.492148 3.825518 2.475613 3.511811 0.000000 6 C 3.436247 3.524501 3.136163 3.031325 1.359443 7 C 2.972006 1.530802 1.459819 2.431406 2.945556 8 C 1.544735 2.746757 1.455465 2.469562 3.285886 9 C 3.423508 4.645055 3.058639 3.957554 1.490218 10 O 3.329849 4.837345 3.892037 3.796151 2.355533 11 C 3.347875 4.235987 3.951679 3.240080 2.302708 12 O 3.893461 4.807614 4.981259 3.657228 3.511363 13 O 4.037720 5.507744 3.560773 4.856297 2.509762 14 H 1.127592 3.101655 3.389106 2.133087 4.605902 15 H 1.123913 3.377333 3.036734 2.120653 3.248401 16 H 3.466264 1.117888 3.432214 2.169383 4.413463 17 H 2.737186 1.129452 2.836115 2.110206 4.692737 18 H 3.437182 3.489262 1.091007 3.774294 2.482395 19 H 2.225202 2.225559 3.657803 1.095985 3.845307 20 H 4.203929 4.144856 2.506046 4.182241 1.088831 21 H 4.038879 3.467082 3.646628 3.249772 2.216661 22 H 3.886853 2.141895 2.151059 3.365410 3.872325 23 H 3.596107 2.197544 2.119561 2.880611 2.479802 24 H 2.192705 3.849603 2.146283 3.398418 3.491992 25 H 2.151075 2.859477 2.108608 2.908941 4.321723 6 7 8 9 10 6 C 0.000000 7 C 3.107221 0.000000 8 C 3.776155 2.510569 0.000000 9 C 2.301864 3.974927 3.285655 0.000000 10 O 2.349878 4.588138 3.797951 1.413059 0.000000 11 C 1.480271 4.179227 4.087986 2.276450 1.416098 12 O 2.502556 5.065416 4.942670 3.407120 2.240657 13 O 3.509223 4.742456 3.608239 1.220524 2.238278 14 H 4.522969 3.840480 2.167703 4.396124 4.178674 15 H 3.147565 3.681411 2.216222 2.810851 2.396309 16 H 3.865705 2.190739 3.856958 5.405738 5.503277 17 H 4.558878 2.152188 2.783013 5.360720 5.604781 18 H 3.512752 2.205486 2.220318 3.023228 4.165956 19 H 2.993643 3.245581 3.471745 4.279770 3.796964 20 H 2.219028 2.923895 3.646737 2.257998 3.373248 21 H 1.087841 3.161179 4.437850 3.370510 3.375525 22 H 4.138080 1.125666 3.197604 4.937384 5.668658 23 H 2.479053 1.126769 3.327254 3.800610 4.403104 24 H 4.208232 3.467743 1.120712 3.046582 3.651625 25 H 4.761059 2.840136 1.129432 4.407274 4.900595 11 12 13 14 15 11 C 0.000000 12 O 1.221910 0.000000 13 O 3.406944 4.444042 0.000000 14 H 4.271481 4.616936 4.860053 0.000000 15 H 2.636712 3.129327 3.429190 1.785863 0.000000 16 H 4.655726 5.077728 6.374487 4.018413 4.245167 17 H 5.174251 5.725449 6.065903 2.987949 3.805970 18 H 4.417064 5.558495 3.272738 4.323596 3.800706 19 H 2.942112 3.018276 5.298972 2.771778 2.475916 20 H 3.363825 4.556600 2.931814 5.303526 4.144124 21 H 2.252554 2.927465 4.562508 5.084173 3.933489 22 H 5.287686 6.174075 5.587926 4.606639 4.704560 23 H 3.797408 4.705219 4.713890 4.591386 4.055084 24 H 4.318402 5.208457 2.995859 2.645233 2.410128 25 H 5.123786 5.897269 4.650968 2.293412 3.063129 16 17 18 19 20 16 H 0.000000 17 H 1.816306 0.000000 18 H 4.356179 3.826475 0.000000 19 H 2.471538 2.979714 4.652927 0.000000 20 H 4.691232 4.940388 2.123840 4.643451 0.000000 21 H 3.485679 4.583480 4.077144 3.050082 2.748734 22 H 2.555438 2.344920 2.598732 4.198118 3.596210 23 H 2.457905 3.090443 2.568075 3.392262 2.379161 24 H 4.950698 3.886033 2.461744 4.288549 3.851000 25 H 3.947712 2.436684 2.825757 3.979284 4.557339 21 22 23 24 25 21 H 0.000000 22 H 4.071570 0.000000 23 H 2.303808 1.804581 0.000000 24 H 5.045057 4.125311 4.154628 0.000000 25 H 5.292946 3.195953 3.868069 1.820349 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.039820 0.253408 1.575369 2 6 0 -2.557378 0.965306 -0.271648 3 6 0 -1.452645 -1.248677 -0.364025 4 6 0 -1.462878 1.277156 0.643736 5 6 0 0.766528 -0.639690 -1.276751 6 6 0 0.809962 0.719046 -1.282827 7 6 0 -2.146661 -0.225967 -1.140864 8 6 0 -1.456400 -1.152067 1.088225 9 6 0 1.594161 -1.113557 -0.131664 10 8 0 2.115851 0.015167 0.539571 11 6 0 1.672709 1.161305 -0.164222 12 8 0 2.046208 2.238964 0.274199 13 8 0 1.908988 -2.202720 0.320317 14 1 0 -1.502878 0.408832 2.591677 15 1 0 0.068928 0.313551 1.749269 16 1 0 -2.874568 1.827248 -0.908924 17 1 0 -3.450530 0.638134 0.337368 18 1 0 -1.143284 -2.169821 -0.860094 19 1 0 -0.955411 2.247132 0.590755 20 1 0 0.407923 -1.327310 -2.041037 21 1 0 0.407687 1.421247 -2.009798 22 1 0 -3.091568 -0.621144 -1.607886 23 1 0 -1.486867 0.110597 -1.989984 24 1 0 -0.801717 -1.926310 1.565647 25 1 0 -2.511560 -1.311012 1.458347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1589298 0.7352839 0.6075220 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.7028249565 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.014034 0.011792 0.010890 Ang= -2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.500935531318E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001913834 -0.001627603 0.001807500 2 6 -0.000023720 -0.005352003 0.007707382 3 6 -0.001740374 0.001156745 0.001139771 4 6 0.000797368 -0.003275397 -0.007634628 5 6 0.001914619 0.011092495 0.002624014 6 6 -0.002541944 -0.010714301 -0.002981012 7 6 0.002974638 0.002335518 -0.004094994 8 6 0.002545447 0.003617731 -0.001833414 9 6 -0.003671670 0.000585811 0.004656616 10 8 0.000437676 0.000301157 -0.003616998 11 6 0.001061440 -0.003039814 0.007114741 12 8 0.000886280 0.003128280 -0.001247853 13 8 0.001428705 -0.001716446 -0.001163698 14 1 0.002566225 0.001376647 -0.000823699 15 1 -0.002567859 0.000240344 -0.000403326 16 1 -0.002184686 -0.000638508 -0.000033712 17 1 0.001242877 -0.000820947 -0.001834297 18 1 -0.004313940 0.001098581 0.000668055 19 1 -0.001984464 0.002032696 -0.000144813 20 1 0.001438912 -0.000037152 -0.000778012 21 1 0.001409436 -0.000849459 0.000492887 22 1 0.000452383 0.000420477 0.001693082 23 1 0.002725417 0.000466131 -0.002083857 24 1 -0.000193819 0.000122326 -0.000786541 25 1 -0.000745113 0.000096688 0.001556803 ------------------------------------------------------------------- Cartesian Forces: Max 0.011092495 RMS 0.003052061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009677119 RMS 0.001494143 Search for a saddle point. Step number 14 out of a maximum of 150 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 --- -0.03574 -0.00381 0.00111 0.00389 0.00586 Eigenvalues --- 0.00971 0.01383 0.01537 0.01715 0.01834 Eigenvalues --- 0.02254 0.02306 0.02448 0.02497 0.03010 Eigenvalues --- 0.03062 0.03519 0.03540 0.03693 0.03768 Eigenvalues --- 0.03826 0.03892 0.03969 0.04099 0.04381 Eigenvalues --- 0.04800 0.04989 0.05234 0.06395 0.06740 Eigenvalues --- 0.06995 0.07238 0.07636 0.08067 0.08116 Eigenvalues --- 0.08425 0.09400 0.09598 0.11384 0.11647 Eigenvalues --- 0.11908 0.13083 0.14889 0.19505 0.21562 Eigenvalues --- 0.23051 0.26948 0.27375 0.29457 0.34403 Eigenvalues --- 0.35335 0.36610 0.37696 0.37790 0.38062 Eigenvalues --- 0.38142 0.38337 0.38530 0.39255 0.40724 Eigenvalues --- 0.41665 0.41977 0.42103 0.44409 0.49762 Eigenvalues --- 0.66629 0.91889 1.28865 1.30522 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D92 D80 1 -0.61496 -0.61138 -0.15860 0.13983 0.12356 D93 D86 A15 D75 A33 1 0.11306 -0.10801 0.08497 -0.08356 0.07898 RFO step: Lambda0=1.210508466D-04 Lambda=-7.51006763D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.04467957 RMS(Int)= 0.00116804 Iteration 2 RMS(Cart)= 0.00137470 RMS(Int)= 0.00050348 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00050348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73520 0.00249 0.00000 0.01396 0.01351 2.74871 R2 2.91913 0.00221 0.00000 0.01894 0.01864 2.93777 R3 2.13084 -0.00009 0.00000 -0.00197 -0.00197 2.12887 R4 2.12389 0.00248 0.00000 -0.00078 -0.00078 2.12311 R5 2.75998 -0.00154 0.00000 -0.01918 -0.01837 2.74161 R6 2.89280 0.00689 0.00000 -0.00353 -0.00277 2.89003 R7 2.11250 -0.00006 0.00000 -0.00125 -0.00125 2.11125 R8 2.13435 -0.00021 0.00000 -0.00019 -0.00019 2.13417 R9 4.67823 -0.00112 0.00000 0.13609 0.13594 4.81417 R10 2.75866 0.00598 0.00000 0.01593 0.01602 2.77468 R11 2.75043 -0.00168 0.00000 -0.01726 -0.01695 2.73348 R12 2.06170 0.00175 0.00000 -0.00231 -0.00231 2.05939 R13 5.72837 -0.00388 0.00000 -0.19534 -0.19562 5.53275 R14 2.07111 -0.00068 0.00000 -0.00413 -0.00413 2.06698 R15 2.56898 0.00968 0.00000 0.00850 0.00798 2.57696 R16 2.81610 0.00191 0.00000 -0.00696 -0.00702 2.80908 R17 2.05759 0.00099 0.00000 -0.00229 -0.00229 2.05531 R18 2.79731 0.00154 0.00000 0.00630 0.00630 2.80361 R19 2.05572 0.00061 0.00000 0.00171 0.00171 2.05743 R20 2.12720 -0.00008 0.00000 -0.00183 -0.00183 2.12537 R21 2.12929 -0.00006 0.00000 -0.00078 -0.00078 2.12850 R22 2.11784 -0.00021 0.00000 -0.00190 -0.00190 2.11594 R23 2.13432 -0.00015 0.00000 -0.00001 -0.00001 2.13431 R24 2.67029 -0.00067 0.00000 -0.00356 -0.00350 2.66679 R25 2.30646 -0.00232 0.00000 -0.00159 -0.00159 2.30487 R26 2.67604 -0.00060 0.00000 -0.00573 -0.00563 2.67041 R27 2.30907 -0.00344 0.00000 -0.00280 -0.00280 2.30627 A1 1.94092 0.00187 0.00000 0.00612 0.00578 1.94670 A2 1.94186 -0.00016 0.00000 -0.00055 -0.00054 1.94132 A3 1.92846 -0.00073 0.00000 0.00167 0.00172 1.93018 A4 1.87434 -0.00155 0.00000 -0.02765 -0.02761 1.84673 A5 1.94284 -0.00079 0.00000 0.00158 0.00172 1.94456 A6 1.83205 0.00129 0.00000 0.01858 0.01853 1.85058 A7 1.89756 0.00004 0.00000 -0.00632 -0.00563 1.89193 A8 1.98810 -0.00073 0.00000 0.00775 0.00746 1.99556 A9 1.89284 0.00068 0.00000 0.00150 0.00137 1.89421 A10 1.93100 0.00039 0.00000 0.00069 0.00067 1.93167 A11 1.86808 -0.00028 0.00000 -0.00375 -0.00416 1.86392 A12 1.88217 -0.00007 0.00000 -0.00046 -0.00036 1.88181 A13 1.62846 0.00206 0.00000 0.01406 0.01328 1.64174 A14 1.93249 -0.00195 0.00000 -0.04241 -0.04144 1.89104 A15 1.35500 -0.00008 0.00000 -0.05182 -0.05176 1.30324 A16 2.07515 -0.00050 0.00000 -0.00815 -0.00914 2.06601 A17 2.07641 0.00166 0.00000 0.02006 0.01969 2.09610 A18 2.10651 -0.00108 0.00000 0.00871 0.00585 2.11236 A19 2.06171 -0.00092 0.00000 -0.02244 -0.02431 2.03740 A20 1.63053 -0.00194 0.00000 0.02381 0.02448 1.65501 A21 2.11971 -0.00092 0.00000 -0.02418 -0.02400 2.09570 A22 1.69535 0.00333 0.00000 0.07373 0.07429 1.76964 A23 2.10094 0.00183 0.00000 0.04673 0.04842 2.14936 A24 1.35416 -0.00131 0.00000 -0.09049 -0.09121 1.26295 A25 1.85059 0.00001 0.00000 -0.00747 -0.00771 1.84288 A26 1.70755 0.00015 0.00000 0.00515 0.00483 1.71237 A27 1.37781 -0.00001 0.00000 -0.05951 -0.05867 1.31914 A28 1.87917 -0.00123 0.00000 -0.00254 -0.00236 1.87681 A29 2.26344 0.00003 0.00000 0.01110 0.00893 2.27237 A30 2.11936 0.00123 0.00000 0.00692 0.00608 2.12544 A31 1.72867 -0.00011 0.00000 0.01772 0.01712 1.74580 A32 1.47236 -0.00091 0.00000 -0.00446 -0.00353 1.46882 A33 1.59941 -0.00034 0.00000 -0.01387 -0.01412 1.58529 A34 1.89005 -0.00130 0.00000 -0.00721 -0.00713 1.88292 A35 2.26054 0.00059 0.00000 0.00417 0.00410 2.26464 A36 2.12665 0.00087 0.00000 0.00323 0.00323 2.12987 A37 1.95043 -0.00059 0.00000 0.00473 0.00420 1.95463 A38 1.85830 0.00136 0.00000 0.00642 0.00662 1.86492 A39 1.93110 -0.00105 0.00000 -0.00700 -0.00690 1.92421 A40 1.95401 -0.00011 0.00000 0.00137 0.00140 1.95542 A41 1.90911 0.00094 0.00000 -0.00319 -0.00297 1.90614 A42 1.85849 -0.00056 0.00000 -0.00260 -0.00267 1.85582 A43 1.95450 -0.00022 0.00000 -0.00479 -0.00403 1.95047 A44 1.91420 0.00034 0.00000 0.00253 0.00235 1.91654 A45 1.85109 -0.00043 0.00000 -0.01440 -0.01467 1.83643 A46 1.95810 -0.00069 0.00000 0.00722 0.00698 1.96508 A47 1.89658 0.00128 0.00000 0.01022 0.00996 1.90654 A48 1.88486 -0.00027 0.00000 -0.00183 -0.00178 1.88308 A49 1.89236 -0.00038 0.00000 0.00932 0.00917 1.90152 A50 2.36253 -0.00064 0.00000 -0.01744 -0.01737 2.34515 A51 2.02826 0.00102 0.00000 0.00816 0.00823 2.03649 A52 1.87013 0.00314 0.00000 -0.00649 -0.00647 1.86366 A53 1.89245 -0.00019 0.00000 0.00684 0.00671 1.89916 A54 2.36426 0.00000 0.00000 -0.00544 -0.00550 2.35877 A55 2.02622 0.00022 0.00000 -0.00091 -0.00096 2.02526 D1 0.37666 0.00110 0.00000 0.06722 0.06693 0.44359 D2 -1.36811 -0.00150 0.00000 -0.02686 -0.02677 -1.39488 D3 -2.72136 0.00116 0.00000 0.06303 0.06301 -2.65835 D4 -1.71196 0.00192 0.00000 0.09845 0.09826 -1.61371 D5 2.82645 -0.00068 0.00000 0.00437 0.00456 2.83101 D6 1.47320 0.00198 0.00000 0.09426 0.09433 1.56753 D7 2.54339 0.00088 0.00000 0.07484 0.07458 2.61797 D8 0.79862 -0.00171 0.00000 -0.01924 -0.01912 0.77950 D9 -0.55463 0.00094 0.00000 0.07065 0.07066 -0.48398 D10 0.56541 0.00043 0.00000 -0.03905 -0.03909 0.52632 D11 2.75116 -0.00037 0.00000 -0.03125 -0.03119 2.71997 D12 -1.50079 -0.00074 0.00000 -0.03994 -0.04001 -1.54080 D13 2.69376 0.00035 0.00000 -0.05404 -0.05407 2.63969 D14 -1.40367 -0.00044 0.00000 -0.04623 -0.04617 -1.44984 D15 0.62756 -0.00081 0.00000 -0.05493 -0.05498 0.57258 D16 -1.59315 0.00059 0.00000 -0.04681 -0.04683 -1.63998 D17 0.59261 -0.00020 0.00000 -0.03901 -0.03894 0.55367 D18 2.62384 -0.00057 0.00000 -0.04770 -0.04775 2.57609 D19 -1.05125 0.00049 0.00000 -0.04514 -0.04454 -1.09580 D20 0.65511 -0.00007 0.00000 0.01884 0.01877 0.67388 D21 2.04726 0.00036 0.00000 -0.04282 -0.04244 2.00481 D22 3.06996 0.00047 0.00000 -0.04671 -0.04638 3.02358 D23 -1.50686 -0.00010 0.00000 0.01727 0.01694 -1.48992 D24 -0.11472 0.00034 0.00000 -0.04438 -0.04427 -0.15899 D25 0.97417 0.00055 0.00000 -0.05217 -0.05173 0.92244 D26 2.68054 -0.00001 0.00000 0.01181 0.01158 2.69212 D27 -2.21051 0.00042 0.00000 -0.04984 -0.04963 -2.26014 D28 0.72374 -0.00069 0.00000 0.00172 0.00176 0.72550 D29 2.86233 -0.00029 0.00000 0.01052 0.01051 2.87285 D30 -1.40823 -0.00073 0.00000 0.00748 0.00753 -1.40070 D31 2.91932 -0.00131 0.00000 0.00758 0.00771 2.92704 D32 -1.22527 -0.00092 0.00000 0.01638 0.01647 -1.20880 D33 0.78736 -0.00136 0.00000 0.01334 0.01348 0.80084 D34 -1.31758 -0.00135 0.00000 0.00523 0.00524 -1.31234 D35 0.82102 -0.00096 0.00000 0.01403 0.01399 0.83501 D36 2.83364 -0.00140 0.00000 0.01098 0.01101 2.84465 D37 0.74809 -0.00023 0.00000 -0.00501 -0.00586 0.74223 D38 2.68534 -0.00149 0.00000 -0.00780 -0.00866 2.67668 D39 -1.49251 -0.00026 0.00000 -0.00412 -0.00497 -1.49748 D40 -1.39240 -0.00007 0.00000 0.01041 0.01052 -1.38188 D41 0.54485 -0.00133 0.00000 0.00763 0.00772 0.55257 D42 2.65019 -0.00010 0.00000 0.01130 0.01141 2.66160 D43 2.82413 0.00102 0.00000 0.01535 0.01459 2.83871 D44 -1.52181 -0.00024 0.00000 0.01256 0.01179 -1.51002 D45 0.58352 0.00099 0.00000 0.01624 0.01548 0.59900 D46 -1.82933 0.00299 0.00000 0.07585 0.07550 -1.75383 D47 2.37095 0.00174 0.00000 0.06347 0.06313 2.43408 D48 0.31520 0.00190 0.00000 0.06791 0.06748 0.38269 D49 0.19342 0.00183 0.00000 0.03171 0.03187 0.22529 D50 -1.88949 0.00058 0.00000 0.01933 0.01950 -1.86999 D51 2.33795 0.00075 0.00000 0.02377 0.02386 2.36181 D52 3.09791 0.00204 0.00000 0.12862 0.12902 -3.05626 D53 1.01500 0.00079 0.00000 0.11624 0.11665 1.13164 D54 -1.04074 0.00096 0.00000 0.12068 0.12100 -0.91974 D55 0.98186 0.00072 0.00000 -0.01993 -0.01990 0.96196 D56 -1.17949 0.00096 0.00000 -0.02510 -0.02523 -1.20471 D57 3.02086 0.00087 0.00000 -0.03400 -0.03405 2.98681 D58 -0.87191 -0.00029 0.00000 -0.00421 -0.00410 -0.87602 D59 -3.03326 -0.00005 0.00000 -0.00938 -0.00943 -3.04269 D60 1.16708 -0.00014 0.00000 -0.01828 -0.01825 1.14883 D61 2.51099 -0.00089 0.00000 -0.10437 -0.10410 2.40690 D62 0.34965 -0.00065 0.00000 -0.10954 -0.10943 0.24022 D63 -1.73320 -0.00074 0.00000 -0.11844 -0.11825 -1.85144 D64 0.76688 -0.00040 0.00000 0.00175 0.00280 0.76967 D65 -1.11242 0.00104 0.00000 0.01061 0.01144 -1.10098 D66 3.04417 0.00011 0.00000 0.00587 0.00658 3.05075 D67 -1.30851 0.00042 0.00000 0.01024 0.00953 -1.29897 D68 3.09538 0.00186 0.00000 0.01910 0.01818 3.11356 D69 0.96878 0.00093 0.00000 0.01437 0.01332 0.98211 D70 2.88691 -0.00083 0.00000 -0.02249 -0.02182 2.86509 D71 1.00761 0.00061 0.00000 -0.01363 -0.01317 0.99444 D72 -1.11898 -0.00031 0.00000 -0.01837 -0.01803 -1.13702 D73 0.30776 -0.00007 0.00000 -0.00166 -0.00272 0.30504 D74 1.82635 -0.00125 0.00000 -0.00171 -0.00211 1.82424 D75 -1.43273 0.00030 0.00000 0.00022 -0.00003 -1.43275 D76 -1.50580 0.00022 0.00000 -0.00347 -0.00416 -1.50995 D77 0.01278 -0.00096 0.00000 -0.00352 -0.00354 0.00924 D78 3.03690 0.00059 0.00000 -0.00159 -0.00146 3.03544 D79 1.85768 -0.00007 0.00000 -0.08380 -0.08472 1.77295 D80 -2.90692 -0.00125 0.00000 -0.08385 -0.08411 -2.99103 D81 0.11719 0.00030 0.00000 -0.08192 -0.08203 0.03516 D82 -1.90604 0.00052 0.00000 0.01185 0.01219 -1.89385 D83 1.24644 0.00000 0.00000 0.00776 0.00810 1.25454 D84 0.00784 0.00027 0.00000 0.00511 0.00511 0.01295 D85 -3.12286 -0.00025 0.00000 0.00102 0.00102 -3.12185 D86 2.94963 0.00039 0.00000 0.07823 0.07802 3.02765 D87 -0.18107 -0.00013 0.00000 0.07414 0.07392 -0.10715 D88 1.67569 0.00100 0.00000 0.01832 0.01805 1.69374 D89 -1.43980 -0.00009 0.00000 -0.00742 -0.00762 -1.44742 D90 -0.02926 0.00134 0.00000 0.00066 0.00074 -0.02851 D91 3.13844 0.00025 0.00000 -0.02508 -0.02494 3.11351 D92 -3.06420 -0.00006 0.00000 -0.00124 -0.00129 -3.06550 D93 0.10349 -0.00115 0.00000 -0.02698 -0.02697 0.07653 D94 -0.02582 0.00050 0.00000 -0.00456 -0.00450 -0.03032 D95 3.10725 0.00090 0.00000 -0.00155 -0.00141 3.10583 D96 0.03349 -0.00105 0.00000 0.00249 0.00239 0.03588 D97 -3.12849 -0.00020 0.00000 0.02249 0.02244 -3.10605 Item Value Threshold Converged? Maximum Force 0.009677 0.000450 NO RMS Force 0.001494 0.000300 NO Maximum Displacement 0.233576 0.001800 NO RMS Displacement 0.044452 0.001200 NO Predicted change in Energy=-3.877786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964836 -0.353264 2.190255 2 6 0 3.470538 -0.945771 0.319174 3 6 0 2.544865 1.354982 0.481036 4 6 0 2.305072 -1.275225 1.117897 5 6 0 0.231407 0.938552 -0.501056 6 6 0 0.132798 -0.413803 -0.645971 7 6 0 3.206899 0.380471 -0.395281 8 6 0 2.493433 1.079638 1.900150 9 6 0 -0.573497 1.321330 0.688607 10 8 0 -1.137273 0.157791 1.254145 11 6 0 -0.744625 -0.925123 0.435588 12 8 0 -1.176781 -2.021283 0.753580 13 8 0 -0.833901 2.378746 1.237873 14 1 0 2.440793 -0.664977 3.162579 15 1 0 0.856412 -0.352279 2.373691 16 1 0 3.765419 -1.736460 -0.412980 17 1 0 4.344638 -0.774304 1.013427 18 1 0 2.223143 2.317314 0.083492 19 1 0 1.672303 -2.145633 0.921968 20 1 0 0.673971 1.684453 -1.157325 21 1 0 0.502825 -1.057531 -1.442252 22 1 0 4.200630 0.753843 -0.766819 23 1 0 2.570407 0.211236 -1.309017 24 1 0 1.881997 1.830675 2.462139 25 1 0 3.541167 1.100092 2.321388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473691 0.000000 3 C 2.485150 2.485264 0.000000 4 C 1.454553 1.450796 2.716815 0.000000 5 C 3.452061 3.836069 2.547550 3.438300 0.000000 6 C 3.377012 3.514969 3.196375 2.927807 1.363667 7 C 2.960757 1.529336 1.468296 2.417505 3.029224 8 C 1.554601 2.748909 1.446493 2.488529 3.301887 9 C 3.391512 4.650855 3.125444 3.900327 1.486501 10 O 3.280329 4.829487 3.948304 3.731198 2.358729 11 C 3.278271 4.216821 4.002711 3.144642 2.302873 12 O 3.836155 4.789886 5.032305 3.579474 3.509662 13 O 4.025400 5.515852 3.610673 4.818615 2.496580 14 H 1.126549 3.037132 3.358830 2.138117 4.568907 15 H 1.123501 3.377414 3.057411 2.127783 3.212639 16 H 3.454296 1.117226 3.441806 2.165395 4.433135 17 H 2.688058 1.129353 2.838394 2.102776 4.705976 18 H 3.411328 3.501323 1.089784 3.739391 2.491925 19 H 2.215110 2.244255 3.634569 1.093798 3.689631 20 H 4.126126 4.113262 2.508590 4.073920 1.087621 21 H 3.978514 3.452887 3.699889 3.138446 2.223480 22 H 3.868946 2.145018 2.158719 3.355951 3.982397 23 H 3.595870 2.190869 2.124405 2.858300 2.579286 24 H 2.202356 3.850248 2.142533 3.410658 3.507257 25 H 2.148082 2.863460 2.108194 2.935720 4.352792 6 7 8 9 10 6 C 0.000000 7 C 3.184936 0.000000 8 C 3.779642 2.503372 0.000000 9 C 2.300138 4.043690 3.306404 0.000000 10 O 2.355895 4.652099 3.801203 1.411205 0.000000 11 C 1.483607 4.243756 4.080322 2.267125 1.413121 12 O 2.501546 5.128836 4.939717 3.397239 2.236177 13 O 3.504526 4.794618 3.632829 1.219685 2.241638 14 H 4.460379 3.786588 2.154108 4.376288 4.137828 15 H 3.105763 3.705256 2.225863 2.772205 2.342720 16 H 3.872937 2.189441 3.859913 5.421233 5.513971 17 H 4.541273 2.147653 2.765925 5.355861 5.565797 18 H 3.515772 2.224491 2.214756 3.029743 4.162494 19 H 2.797810 3.235943 3.468929 4.137379 3.648262 20 H 2.226439 2.949035 3.608932 2.257321 3.380309 21 H 1.088747 3.236667 4.438655 3.370165 3.381935 22 H 4.233824 1.124699 3.183298 5.023206 5.738709 23 H 2.602353 1.126355 3.325477 3.886765 4.507721 24 H 4.213991 3.467464 1.119706 3.071530 3.657017 25 H 4.765928 2.830172 1.129428 4.432311 4.890270 11 12 13 14 15 11 C 0.000000 12 O 1.220428 0.000000 13 O 3.401056 4.439860 0.000000 14 H 4.201315 4.552986 4.867480 0.000000 15 H 2.578316 3.089370 3.406720 1.797327 0.000000 16 H 4.660347 5.085993 6.388582 3.960724 4.259555 17 H 5.124183 5.666441 6.067073 2.873227 3.767777 18 H 4.409650 5.552650 3.268316 4.292110 3.773552 19 H 2.750954 2.856763 5.181781 2.793431 2.447303 20 H 3.370411 4.561723 2.914223 5.225232 4.080397 21 H 2.258306 2.927725 4.558279 5.011415 3.896643 22 H 5.359129 6.239350 5.657350 4.533237 4.719121 23 H 3.914639 4.824922 4.772218 4.558478 4.100935 24 H 4.312826 5.207002 3.029077 2.651631 2.413490 25 H 5.101544 5.870267 4.685102 2.243634 3.052872 16 17 18 19 20 16 H 0.000000 17 H 1.815455 0.000000 18 H 4.365568 3.863110 0.000000 19 H 2.516077 3.005043 4.574315 0.000000 20 H 4.670519 4.922545 2.083284 4.470982 0.000000 21 H 3.487816 4.568381 4.083744 2.853275 2.762055 22 H 2.552688 2.350584 2.660438 4.201357 3.668223 23 H 2.454476 3.084304 2.548576 3.367301 2.406211 24 H 4.953588 3.866430 2.451766 4.269323 3.818537 25 H 3.946274 2.422743 2.868274 3.998219 4.545738 21 22 23 24 25 21 H 0.000000 22 H 4.172655 0.000000 23 H 2.429489 1.801674 0.000000 24 H 5.048575 4.118470 4.161503 0.000000 25 H 5.296398 3.176759 3.861642 1.818353 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.989556 0.278768 1.545035 2 6 0 -2.541193 1.000812 -0.241083 3 6 0 -1.519695 -1.263051 -0.330522 4 6 0 -1.380570 1.293283 0.578810 5 6 0 0.762450 -0.648263 -1.281237 6 6 0 0.803531 0.714784 -1.283204 7 6 0 -2.231971 -0.230545 -1.093731 8 6 0 -1.462246 -1.136675 1.109294 9 6 0 1.596950 -1.119801 -0.145038 10 8 0 2.119249 0.000513 0.535845 11 6 0 1.672359 1.146016 -0.160589 12 8 0 2.062899 2.219882 0.268054 13 8 0 1.907369 -2.217211 0.287354 14 1 0 -1.465983 0.466036 2.548559 15 1 0 0.120135 0.305282 1.718635 16 1 0 -2.877321 1.851010 -0.883248 17 1 0 -3.398918 0.720474 0.438002 18 1 0 -1.163535 -2.163749 -0.830044 19 1 0 -0.786611 2.205414 0.470995 20 1 0 0.342948 -1.338965 -2.009158 21 1 0 0.397588 1.422545 -2.004075 22 1 0 -3.213973 -0.604361 -1.494833 23 1 0 -1.614233 0.060643 -1.989435 24 1 0 -0.813573 -1.916201 1.583957 25 1 0 -2.503007 -1.245570 1.534222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1680156 0.7359771 0.6043236 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.9932020085 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.002900 -0.006422 0.005312 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.252015283394E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001244630 -0.004744921 -0.000750351 2 6 0.004058399 -0.007475080 0.005389012 3 6 0.003089357 -0.005734500 -0.004969262 4 6 -0.006091437 0.001878892 0.005408797 5 6 0.003758331 -0.001000474 -0.000198742 6 6 -0.000018572 -0.001356943 -0.001262123 7 6 -0.002783015 0.012629814 -0.003786083 8 6 0.003119895 0.001874233 0.000902987 9 6 -0.002641275 0.004481732 0.005096987 10 8 0.000294707 0.001610784 -0.004001690 11 6 -0.000743280 -0.004257748 0.003484727 12 8 0.000824188 0.000100074 -0.000266066 13 8 -0.000187418 -0.000418428 0.000908514 14 1 0.001478769 0.000400055 -0.000698665 15 1 -0.000757523 0.000541184 0.000356431 16 1 -0.002162483 -0.000770739 -0.000824054 17 1 0.001933241 -0.000909436 -0.001824637 18 1 -0.003150848 0.000637319 -0.000648527 19 1 -0.000377596 0.000929711 -0.002743431 20 1 -0.000149956 -0.000055171 -0.002177202 21 1 0.001631048 -0.000215793 0.001300232 22 1 0.000685282 0.000338860 0.002490344 23 1 0.000822708 0.001259511 -0.001719916 24 1 -0.000737997 -0.000006282 -0.000508577 25 1 -0.000649895 0.000263349 0.001041294 ------------------------------------------------------------------- Cartesian Forces: Max 0.012629814 RMS 0.002926086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009818131 RMS 0.001292364 Search for a saddle point. Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03569 -0.00323 0.00140 0.00393 0.00595 Eigenvalues --- 0.00997 0.01369 0.01520 0.01716 0.01824 Eigenvalues --- 0.02276 0.02377 0.02462 0.02611 0.02968 Eigenvalues --- 0.03057 0.03512 0.03537 0.03684 0.03746 Eigenvalues --- 0.03822 0.03895 0.03967 0.04098 0.04370 Eigenvalues --- 0.04774 0.04995 0.05261 0.06383 0.06733 Eigenvalues --- 0.07004 0.07254 0.07750 0.08110 0.08179 Eigenvalues --- 0.08431 0.09401 0.09632 0.11403 0.11714 Eigenvalues --- 0.11984 0.13090 0.14900 0.19635 0.22009 Eigenvalues --- 0.23148 0.27060 0.27438 0.29463 0.34446 Eigenvalues --- 0.35372 0.36615 0.37698 0.37790 0.38064 Eigenvalues --- 0.38143 0.38339 0.38533 0.39263 0.40732 Eigenvalues --- 0.41665 0.41985 0.42132 0.44428 0.49736 Eigenvalues --- 0.66628 0.92300 1.28866 1.30537 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D92 D80 1 -0.61698 -0.60930 -0.15972 0.14037 0.12214 D93 D86 D75 A15 A33 1 0.11304 -0.10512 -0.08534 0.08353 0.07958 RFO step: Lambda0=4.163470646D-05 Lambda=-7.37458279D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.04300820 RMS(Int)= 0.00130145 Iteration 2 RMS(Cart)= 0.00202360 RMS(Int)= 0.00031412 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00031412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74871 -0.00261 0.00000 -0.02261 -0.02229 2.72641 R2 2.93777 0.00310 0.00000 0.02013 0.02034 2.95811 R3 2.12887 -0.00009 0.00000 -0.00087 -0.00087 2.12800 R4 2.12311 0.00081 0.00000 -0.00052 -0.00052 2.12259 R5 2.74161 0.00327 0.00000 0.02237 0.02259 2.76420 R6 2.89003 0.00982 0.00000 0.00199 0.00230 2.89233 R7 2.11125 0.00051 0.00000 -0.00075 -0.00075 2.11050 R8 2.13417 0.00024 0.00000 -0.00242 -0.00242 2.13175 R9 4.81417 -0.00062 0.00000 0.14161 0.14112 4.95529 R10 2.77468 -0.00492 0.00000 -0.03944 -0.03922 2.73546 R11 2.73348 0.00256 0.00000 0.00720 0.00703 2.74051 R12 2.05939 0.00173 0.00000 0.00122 0.00122 2.06061 R13 5.53275 -0.00318 0.00000 -0.21314 -0.21294 5.31982 R14 2.06698 -0.00003 0.00000 -0.00107 -0.00107 2.06591 R15 2.57696 0.00248 0.00000 -0.00891 -0.00954 2.56742 R16 2.80908 0.00516 0.00000 0.00802 0.00805 2.81713 R17 2.05531 0.00121 0.00000 0.00079 0.00079 2.05610 R18 2.80361 0.00175 0.00000 0.01205 0.01208 2.81569 R19 2.05743 -0.00027 0.00000 0.00112 0.00112 2.05856 R20 2.12537 -0.00010 0.00000 0.00090 0.00090 2.12628 R21 2.12850 0.00074 0.00000 0.00162 0.00162 2.13012 R22 2.11594 0.00014 0.00000 -0.00109 -0.00109 2.11485 R23 2.13431 -0.00021 0.00000 -0.00139 -0.00139 2.13292 R24 2.66679 -0.00051 0.00000 0.00016 0.00010 2.66689 R25 2.30487 0.00009 0.00000 -0.00117 -0.00117 2.30370 R26 2.67041 0.00079 0.00000 -0.00528 -0.00534 2.66507 R27 2.30627 -0.00045 0.00000 -0.00120 -0.00120 2.30507 A1 1.94670 0.00003 0.00000 -0.01358 -0.01335 1.93335 A2 1.94132 0.00004 0.00000 0.00125 0.00097 1.94229 A3 1.93018 0.00023 0.00000 0.01597 0.01587 1.94605 A4 1.84673 -0.00013 0.00000 -0.00642 -0.00681 1.83992 A5 1.94456 -0.00060 0.00000 -0.00777 -0.00750 1.93705 A6 1.85058 0.00044 0.00000 0.01073 0.01068 1.86126 A7 1.89193 -0.00077 0.00000 -0.00122 -0.00086 1.89107 A8 1.99556 -0.00044 0.00000 -0.00935 -0.00965 1.98591 A9 1.89421 0.00115 0.00000 0.00929 0.00940 1.90361 A10 1.93167 0.00042 0.00000 0.00121 0.00119 1.93286 A11 1.86392 -0.00004 0.00000 -0.00335 -0.00359 1.86033 A12 1.88181 -0.00027 0.00000 0.00396 0.00404 1.88584 A13 1.64174 0.00065 0.00000 -0.01694 -0.01617 1.62557 A14 1.89104 -0.00113 0.00000 -0.02194 -0.02216 1.86889 A15 1.30324 -0.00017 0.00000 -0.03294 -0.03318 1.27006 A16 2.06601 0.00106 0.00000 0.00879 0.00772 2.07374 A17 2.09610 -0.00074 0.00000 0.01002 0.00902 2.10511 A18 2.11236 -0.00028 0.00000 -0.00840 -0.00945 2.10291 A19 2.03740 0.00008 0.00000 -0.00150 -0.00292 2.03448 A20 1.65501 0.00030 0.00000 0.06075 0.06112 1.71613 A21 2.09570 0.00081 0.00000 0.04463 0.04558 2.14129 A22 1.76964 0.00017 0.00000 0.01816 0.01769 1.78733 A23 2.14936 -0.00091 0.00000 -0.04308 -0.04261 2.10675 A24 1.26295 -0.00094 0.00000 -0.07262 -0.07339 1.18956 A25 1.84288 -0.00069 0.00000 -0.02634 -0.02684 1.81605 A26 1.71237 0.00082 0.00000 0.01402 0.01424 1.72661 A27 1.31914 0.00011 0.00000 -0.02003 -0.01976 1.29938 A28 1.87681 -0.00010 0.00000 0.00206 0.00208 1.87889 A29 2.27237 -0.00014 0.00000 0.00290 0.00222 2.27459 A30 2.12544 0.00022 0.00000 0.00012 0.00003 2.12547 A31 1.74580 0.00083 0.00000 0.02462 0.02432 1.77011 A32 1.46882 -0.00115 0.00000 -0.00801 -0.00790 1.46092 A33 1.58529 -0.00050 0.00000 -0.02500 -0.02490 1.56039 A34 1.88292 0.00052 0.00000 0.00200 0.00202 1.88494 A35 2.26464 -0.00008 0.00000 0.00373 0.00389 2.26853 A36 2.12987 -0.00035 0.00000 -0.00456 -0.00481 2.12506 A37 1.95463 -0.00092 0.00000 -0.00436 -0.00406 1.95057 A38 1.86492 0.00030 0.00000 -0.00280 -0.00279 1.86213 A39 1.92421 0.00082 0.00000 0.00179 0.00160 1.92580 A40 1.95542 0.00028 0.00000 0.00302 0.00275 1.95816 A41 1.90614 -0.00042 0.00000 0.00130 0.00139 1.90753 A42 1.85582 0.00004 0.00000 0.00131 0.00135 1.85717 A43 1.95047 0.00034 0.00000 0.00383 0.00425 1.95472 A44 1.91654 -0.00060 0.00000 -0.00426 -0.00414 1.91241 A45 1.83643 0.00015 0.00000 -0.00743 -0.00785 1.82858 A46 1.96508 -0.00028 0.00000 -0.00106 -0.00126 1.96382 A47 1.90654 0.00046 0.00000 0.00645 0.00642 1.91297 A48 1.88308 -0.00004 0.00000 0.00215 0.00219 1.88526 A49 1.90152 -0.00231 0.00000 -0.00564 -0.00568 1.89584 A50 2.34515 0.00222 0.00000 0.01353 0.01350 2.35866 A51 2.03649 0.00009 0.00000 -0.00797 -0.00799 2.02850 A52 1.86366 0.00344 0.00000 0.00776 0.00764 1.87130 A53 1.89916 -0.00152 0.00000 -0.00597 -0.00598 1.89318 A54 2.35877 0.00011 0.00000 -0.01187 -0.01187 2.34689 A55 2.02526 0.00141 0.00000 0.01785 0.01785 2.04310 D1 0.44359 0.00046 0.00000 0.04170 0.04138 0.48497 D2 -1.39488 0.00008 0.00000 -0.01183 -0.01241 -1.40729 D3 -2.65835 0.00107 0.00000 0.04133 0.04090 -2.61745 D4 -1.61371 0.00058 0.00000 0.05775 0.05779 -1.55592 D5 2.83101 0.00020 0.00000 0.00421 0.00400 2.83501 D6 1.56753 0.00119 0.00000 0.05738 0.05731 1.62485 D7 2.61797 -0.00014 0.00000 0.03351 0.03350 2.65147 D8 0.77950 -0.00051 0.00000 -0.02003 -0.02029 0.75920 D9 -0.48398 0.00048 0.00000 0.03314 0.03302 -0.45095 D10 0.52632 0.00003 0.00000 -0.03658 -0.03643 0.48989 D11 2.71997 -0.00053 0.00000 -0.03836 -0.03808 2.68189 D12 -1.54080 -0.00078 0.00000 -0.04185 -0.04162 -1.58241 D13 2.63969 0.00001 0.00000 -0.04683 -0.04688 2.59281 D14 -1.44984 -0.00055 0.00000 -0.04862 -0.04853 -1.49837 D15 0.57258 -0.00080 0.00000 -0.05210 -0.05207 0.52051 D16 -1.63998 0.00016 0.00000 -0.04160 -0.04175 -1.68173 D17 0.55367 -0.00040 0.00000 -0.04338 -0.04341 0.51026 D18 2.57609 -0.00065 0.00000 -0.04687 -0.04694 2.52914 D19 -1.09580 0.00019 0.00000 -0.02512 -0.02511 -1.12091 D20 0.67388 0.00066 0.00000 0.05503 0.05541 0.72930 D21 2.00481 -0.00040 0.00000 -0.02252 -0.02247 1.98234 D22 3.02358 0.00054 0.00000 -0.01916 -0.01926 3.00432 D23 -1.48992 0.00101 0.00000 0.06099 0.06127 -1.42866 D24 -0.15899 -0.00005 0.00000 -0.01656 -0.01662 -0.17562 D25 0.92244 0.00035 0.00000 -0.02480 -0.02483 0.89761 D26 2.69212 0.00081 0.00000 0.05534 0.05570 2.74782 D27 -2.26014 -0.00024 0.00000 -0.02220 -0.02219 -2.28233 D28 0.72550 -0.00062 0.00000 -0.01614 -0.01579 0.70970 D29 2.87285 -0.00064 0.00000 -0.01699 -0.01678 2.85607 D30 -1.40070 -0.00002 0.00000 -0.01608 -0.01591 -1.41661 D31 2.92704 -0.00143 0.00000 -0.02805 -0.02782 2.89921 D32 -1.20880 -0.00146 0.00000 -0.02890 -0.02881 -1.23761 D33 0.80084 -0.00083 0.00000 -0.02799 -0.02794 0.77290 D34 -1.31234 -0.00155 0.00000 -0.02462 -0.02446 -1.33680 D35 0.83501 -0.00158 0.00000 -0.02547 -0.02544 0.80957 D36 2.84465 -0.00095 0.00000 -0.02456 -0.02458 2.82007 D37 0.74223 0.00141 0.00000 0.00179 0.00208 0.74431 D38 2.67668 0.00142 0.00000 0.00212 0.00214 2.67882 D39 -1.49748 0.00147 0.00000 -0.00101 -0.00129 -1.49877 D40 -1.38188 0.00029 0.00000 0.00586 0.00638 -1.37550 D41 0.55257 0.00030 0.00000 0.00620 0.00644 0.55901 D42 2.66160 0.00035 0.00000 0.00307 0.00301 2.66461 D43 2.83871 0.00048 0.00000 0.01941 0.01972 2.85843 D44 -1.51002 0.00048 0.00000 0.01975 0.01977 -1.49025 D45 0.59900 0.00053 0.00000 0.01662 0.01634 0.61535 D46 -1.75383 0.00105 0.00000 0.05733 0.05734 -1.69649 D47 2.43408 0.00111 0.00000 0.06186 0.06185 2.49593 D48 0.38269 0.00117 0.00000 0.05759 0.05762 0.44031 D49 0.22529 0.00046 0.00000 0.02372 0.02359 0.24888 D50 -1.86999 0.00052 0.00000 0.02825 0.02810 -1.84189 D51 2.36181 0.00058 0.00000 0.02398 0.02387 2.38568 D52 -3.05626 0.00080 0.00000 0.10621 0.10656 -2.94970 D53 1.13164 0.00087 0.00000 0.11075 0.11107 1.24272 D54 -0.91974 0.00093 0.00000 0.10648 0.10685 -0.81290 D55 0.96196 -0.00023 0.00000 -0.03754 -0.03704 0.92493 D56 -1.20471 0.00052 0.00000 -0.03404 -0.03387 -1.23858 D57 2.98681 0.00043 0.00000 -0.04044 -0.04020 2.94661 D58 -0.87602 -0.00082 0.00000 -0.00660 -0.00644 -0.88246 D59 -3.04269 -0.00008 0.00000 -0.00310 -0.00328 -3.04597 D60 1.14883 -0.00017 0.00000 -0.00950 -0.00961 1.13922 D61 2.40690 -0.00114 0.00000 -0.09145 -0.09085 2.31604 D62 0.24022 -0.00039 0.00000 -0.08795 -0.08769 0.15253 D63 -1.85144 -0.00048 0.00000 -0.09436 -0.09402 -1.94546 D64 0.76967 -0.00019 0.00000 -0.01495 -0.01434 0.75533 D65 -1.10098 -0.00050 0.00000 -0.01446 -0.01381 -1.11479 D66 3.05075 -0.00025 0.00000 -0.01304 -0.01256 3.03819 D67 -1.29897 -0.00039 0.00000 -0.03385 -0.03434 -1.33332 D68 3.11356 -0.00070 0.00000 -0.03335 -0.03381 3.07975 D69 0.98211 -0.00046 0.00000 -0.03193 -0.03256 0.94954 D70 2.86509 0.00065 0.00000 0.01897 0.01887 2.88396 D71 0.99444 0.00034 0.00000 0.01946 0.01940 1.01384 D72 -1.13702 0.00058 0.00000 0.02088 0.02065 -1.11637 D73 0.30504 0.00119 0.00000 0.01877 0.01881 0.32385 D74 1.82424 0.00032 0.00000 0.01830 0.01838 1.84262 D75 -1.43275 0.00116 0.00000 0.02956 0.02966 -1.40310 D76 -1.50995 0.00059 0.00000 0.01285 0.01288 -1.49707 D77 0.00924 -0.00029 0.00000 0.01239 0.01246 0.02170 D78 3.03544 0.00056 0.00000 0.02364 0.02373 3.05917 D79 1.77295 0.00074 0.00000 -0.02879 -0.02894 1.74402 D80 -2.99103 -0.00013 0.00000 -0.02926 -0.02936 -3.02039 D81 0.03516 0.00071 0.00000 -0.01800 -0.01808 0.01708 D82 -1.89385 0.00019 0.00000 0.00666 0.00706 -1.88679 D83 1.25454 0.00029 0.00000 0.02236 0.02274 1.27728 D84 0.01295 -0.00026 0.00000 -0.01588 -0.01595 -0.00300 D85 -3.12185 -0.00016 0.00000 -0.00018 -0.00026 -3.12211 D86 3.02765 -0.00043 0.00000 0.02177 0.02174 3.04938 D87 -0.10715 -0.00033 0.00000 0.03747 0.03742 -0.06972 D88 1.69374 0.00125 0.00000 0.01823 0.01794 1.71169 D89 -1.44742 0.00074 0.00000 0.01200 0.01180 -1.43562 D90 -0.02851 0.00077 0.00000 -0.00507 -0.00509 -0.03360 D91 3.11351 0.00025 0.00000 -0.01130 -0.01123 3.10228 D92 -3.06550 -0.00002 0.00000 -0.01589 -0.01589 -3.08139 D93 0.07653 -0.00053 0.00000 -0.02212 -0.02204 0.05449 D94 -0.03032 0.00067 0.00000 0.01223 0.01231 -0.01801 D95 3.10583 0.00060 0.00000 -0.00024 0.00007 3.10590 D96 0.03588 -0.00083 0.00000 -0.00478 -0.00488 0.03100 D97 -3.10605 -0.00043 0.00000 0.00010 0.00004 -3.10601 Item Value Threshold Converged? Maximum Force 0.009818 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.176145 0.001800 NO RMS Displacement 0.043757 0.001200 NO Predicted change in Energy=-3.264126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953139 -0.335545 2.193948 2 6 0 3.429681 -0.944898 0.307834 3 6 0 2.599810 1.370495 0.483586 4 6 0 2.234208 -1.233131 1.099926 5 6 0 0.214607 0.917235 -0.507082 6 6 0 0.158261 -0.435006 -0.625872 7 6 0 3.232782 0.403848 -0.388379 8 6 0 2.531034 1.090218 1.904795 9 6 0 -0.604765 1.301507 0.677539 10 8 0 -1.147837 0.130875 1.248808 11 6 0 -0.721497 -0.956142 0.457888 12 8 0 -1.124216 -2.063510 0.773235 13 8 0 -0.905438 2.353124 1.215886 14 1 0 2.456695 -0.676141 3.141843 15 1 0 0.852760 -0.286558 2.413952 16 1 0 3.680609 -1.740478 -0.434726 17 1 0 4.310989 -0.823662 1.001484 18 1 0 2.229342 2.316575 0.087706 19 1 0 1.579090 -2.068289 0.838228 20 1 0 0.664351 1.663177 -1.159101 21 1 0 0.564647 -1.087308 -1.397894 22 1 0 4.249730 0.742246 -0.730907 23 1 0 2.609251 0.277154 -1.318843 24 1 0 1.937126 1.856068 2.464439 25 1 0 3.573116 1.071615 2.337999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471622 0.000000 3 C 2.500819 2.465892 0.000000 4 C 1.442756 1.462752 2.700446 0.000000 5 C 3.447827 3.803726 2.622225 3.359365 0.000000 6 C 3.344078 3.440056 3.232939 2.815126 1.358618 7 C 2.975332 1.530555 1.447544 2.427325 3.063827 8 C 1.565367 2.738531 1.450214 2.476665 3.348568 9 C 3.394453 4.632470 3.211181 3.829174 1.490759 10 O 3.275192 4.795455 4.020830 3.649781 2.357491 11 C 3.248495 4.153905 4.055242 3.037289 2.305862 12 O 3.804523 4.712311 5.073920 3.474949 3.509487 13 O 4.044379 5.522207 3.713299 4.767813 2.506969 14 H 1.126090 3.008412 3.357906 2.128183 4.569514 15 H 1.123225 3.392590 3.086150 2.128629 3.223165 16 H 3.444984 1.116829 3.419002 2.169017 4.368277 17 H 2.686947 1.128074 2.830314 2.119051 4.699664 18 H 3.397983 3.482310 1.090429 3.691210 2.524101 19 H 2.231656 2.228904 3.604563 1.093231 3.547539 20 H 4.110815 4.074434 2.555403 3.994528 1.088039 21 H 3.923567 3.337395 3.704410 3.007956 2.221321 22 H 3.871789 2.144277 2.142878 3.363986 4.045113 23 H 3.625683 2.193763 2.108135 2.876119 2.608252 24 H 2.208300 3.837197 2.144460 3.390178 3.560676 25 H 2.150622 2.865043 2.115538 2.938938 4.404305 6 7 8 9 10 6 C 0.000000 7 C 3.195741 0.000000 8 C 3.789543 2.494434 0.000000 9 C 2.301427 4.082737 3.374024 0.000000 10 O 2.353834 4.684519 3.858075 1.411260 0.000000 11 C 1.489998 4.266388 4.106104 2.271311 1.410293 12 O 2.500854 5.140101 4.958556 3.406219 2.245452 13 O 3.506736 4.847495 3.725435 1.219065 2.235672 14 H 4.420025 3.772420 2.157739 4.399594 4.150603 15 H 3.121681 3.740886 2.229654 2.767935 2.352487 16 H 3.761347 2.191080 3.848080 5.371707 5.445194 17 H 4.477107 2.145001 2.765348 5.365252 5.547169 18 H 3.517069 2.211803 2.212868 3.067643 4.186977 19 H 2.613419 3.217254 3.466977 4.018778 3.527185 20 H 2.223249 2.962560 3.633214 2.261572 3.380828 21 H 1.089342 3.218946 4.417697 3.373631 3.379586 22 H 4.258765 1.125177 3.165743 5.085531 5.781589 23 H 2.644756 1.127211 3.325512 3.919788 4.553013 24 H 4.238325 3.453439 1.119131 3.156226 3.737786 25 H 4.766096 2.827521 1.128693 4.501630 4.935455 11 12 13 14 15 11 C 0.000000 12 O 1.219791 0.000000 13 O 3.399946 4.444148 0.000000 14 H 4.169283 4.511986 4.918301 0.000000 15 H 2.598617 3.123771 3.390360 1.803942 0.000000 16 H 4.559658 4.964863 6.365055 3.927165 4.269142 17 H 5.063493 5.579496 6.111387 2.835720 3.773976 18 H 4.422123 5.558908 3.331813 4.282031 3.752693 19 H 2.583454 2.704092 5.085705 2.831061 2.486971 20 H 3.375806 4.563014 2.929305 5.213734 4.074761 21 H 2.261703 2.918738 4.563942 4.935394 3.905685 22 H 5.386173 6.246120 5.741140 4.497221 4.742150 23 H 3.971357 4.877937 4.804949 4.563963 4.163747 24 H 4.359249 5.253102 3.144220 2.672248 2.401926 25 H 5.107868 5.860241 4.791539 2.224233 3.041503 16 17 18 19 20 16 H 0.000000 17 H 1.816763 0.000000 18 H 4.340367 3.876768 0.000000 19 H 2.478760 3.006496 4.495904 0.000000 20 H 4.605149 4.914312 2.104912 4.330117 0.000000 21 H 3.326190 4.456635 4.069968 2.644175 2.762631 22 H 2.564282 2.336023 2.688979 4.182537 3.726447 23 H 2.449553 3.080848 2.506381 3.348924 2.393577 24 H 4.937614 3.867353 2.438507 4.263019 3.845414 25 H 3.950623 2.433681 2.901633 4.010542 4.587000 21 22 23 24 25 21 H 0.000000 22 H 4.167970 0.000000 23 H 2.459351 1.803650 0.000000 24 H 5.046263 4.098655 4.154268 0.000000 25 H 5.260107 3.159822 3.864284 1.818740 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.966335 0.277532 1.550225 2 6 0 -2.486657 1.038270 -0.243880 3 6 0 -1.599472 -1.261346 -0.316614 4 6 0 -1.285925 1.274422 0.557444 5 6 0 0.758295 -0.649689 -1.287630 6 6 0 0.780692 0.708609 -1.268450 7 6 0 -2.268933 -0.227237 -1.076760 8 6 0 -1.514803 -1.125507 1.124740 9 6 0 1.605244 -1.131754 -0.159512 10 8 0 2.129426 -0.012027 0.521001 11 6 0 1.664948 1.138748 -0.149002 12 8 0 2.046272 2.218067 0.272367 13 8 0 1.939258 -2.224786 0.264559 14 1 0 -1.462709 0.507106 2.534597 15 1 0 0.138249 0.234144 1.749338 16 1 0 -2.768121 1.898710 -0.897889 17 1 0 -3.353722 0.824914 0.445489 18 1 0 -1.213023 -2.152596 -0.811959 19 1 0 -0.655017 2.148111 0.373662 20 1 0 0.316058 -1.336498 -2.006343 21 1 0 0.346759 1.425643 -1.964317 22 1 0 -3.282887 -0.554530 -1.438421 23 1 0 -1.663428 0.009152 -1.997677 24 1 0 -0.894107 -1.929128 1.595254 25 1 0 -2.550025 -1.177340 1.571479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1701710 0.7360749 0.6034107 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.1129174869 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000093 -0.002618 0.004233 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.531088723903E-03 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0000 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 -0.002462385 0.001173034 0.001272928 2 6 -0.002862154 -0.011205019 0.010274588 3 6 -0.004866439 0.004128649 0.010434397 4 6 0.006218289 -0.003711101 -0.007716760 5 6 0.003092270 0.003791996 0.002753099 6 6 -0.000436263 -0.005109769 -0.000081597 7 6 0.002940037 0.004318541 -0.011871839 8 6 0.003244984 0.003605128 -0.001907497 9 6 -0.002907218 0.002436969 0.000978934 10 8 -0.001132993 -0.001202560 -0.001362696 11 6 0.001132597 -0.001654096 -0.000277511 12 8 -0.000012993 0.001166374 0.000981849 13 8 0.001115612 0.000129464 0.000077661 14 1 0.001192953 0.001040912 -0.000288437 15 1 -0.000318838 -0.000200132 0.000448439 16 1 -0.001884667 -0.000391147 -0.000829488 17 1 0.001229667 -0.001320483 -0.001411072 18 1 -0.003212117 0.000667471 -0.000811690 19 1 -0.002002045 0.001335248 0.000288291 20 1 -0.000302679 -0.000050192 -0.001575958 21 1 0.001201018 0.000142703 0.001022715 22 1 0.001147215 -0.000198821 0.001814454 23 1 0.001289954 0.001020421 -0.002085925 24 1 -0.000563119 -0.000120185 -0.000468496 25 1 -0.000840687 0.000206596 0.000341611 ------------------------------------------------------------------- Cartesian Forces: Max 0.011871839 RMS 0.003344430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010968884 RMS 0.001522102 Search for a saddle point. Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03562 -0.00396 0.00147 0.00405 0.00582 Eigenvalues --- 0.00995 0.01354 0.01515 0.01704 0.01829 Eigenvalues --- 0.02309 0.02398 0.02496 0.02784 0.02979 Eigenvalues --- 0.03160 0.03499 0.03539 0.03682 0.03742 Eigenvalues --- 0.03816 0.03880 0.03964 0.04089 0.04368 Eigenvalues --- 0.04749 0.04990 0.05244 0.06376 0.06729 Eigenvalues --- 0.07001 0.07260 0.07754 0.08141 0.08228 Eigenvalues --- 0.08496 0.09400 0.09630 0.11422 0.11760 Eigenvalues --- 0.12047 0.13093 0.14970 0.19666 0.22693 Eigenvalues --- 0.23591 0.27142 0.27655 0.29456 0.34496 Eigenvalues --- 0.35402 0.36631 0.37699 0.37791 0.38064 Eigenvalues --- 0.38143 0.38339 0.38536 0.39290 0.40741 Eigenvalues --- 0.41674 0.42012 0.42163 0.44447 0.49792 Eigenvalues --- 0.66627 0.92653 1.28869 1.30540 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D92 D80 1 -0.63081 -0.59978 -0.15899 0.13897 0.12092 D93 D86 D75 A15 A33 1 0.11200 -0.10358 -0.08412 0.08118 0.07918 RFO step: Lambda0=4.671342087D-05 Lambda=-8.47960351D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.04976543 RMS(Int)= 0.00127480 Iteration 2 RMS(Cart)= 0.00152489 RMS(Int)= 0.00041603 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00041603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72641 0.00486 0.00000 0.02050 0.02059 2.74700 R2 2.95811 0.00242 0.00000 0.01622 0.01638 2.97450 R3 2.12800 -0.00002 0.00000 -0.00104 -0.00104 2.12697 R4 2.12259 0.00039 0.00000 -0.00184 -0.00184 2.12075 R5 2.76420 -0.00458 0.00000 -0.04008 -0.04027 2.72394 R6 2.89233 0.01097 0.00000 0.01136 0.01174 2.90407 R7 2.11050 0.00041 0.00000 0.00189 0.00189 2.11239 R8 2.13175 -0.00005 0.00000 0.00060 0.00060 2.13236 R9 4.95529 -0.00099 0.00000 0.13902 0.13904 5.09433 R10 2.73546 0.00991 0.00000 0.05026 0.05064 2.78611 R11 2.74051 -0.00254 0.00000 -0.03378 -0.03380 2.70671 R12 2.06061 0.00197 0.00000 0.00179 0.00179 2.06241 R13 5.31982 -0.00186 0.00000 -0.19653 -0.19675 5.12307 R14 2.06591 0.00011 0.00000 -0.00018 -0.00018 2.06573 R15 2.56742 0.00542 0.00000 0.00185 0.00136 2.56878 R16 2.81713 0.00150 0.00000 0.00122 0.00114 2.81827 R17 2.05610 0.00078 0.00000 0.00083 0.00083 2.05693 R18 2.81569 0.00020 0.00000 -0.00297 -0.00288 2.81281 R19 2.05856 -0.00036 0.00000 0.00050 0.00050 2.05906 R20 2.12628 0.00042 0.00000 -0.00259 -0.00259 2.12369 R21 2.13012 0.00089 0.00000 -0.00163 -0.00163 2.12849 R22 2.11485 -0.00002 0.00000 -0.00041 -0.00041 2.11445 R23 2.13292 -0.00065 0.00000 -0.00175 -0.00175 2.13117 R24 2.66689 0.00084 0.00000 0.00030 0.00023 2.66712 R25 2.30370 -0.00013 0.00000 -0.00015 -0.00015 2.30354 R26 2.66507 0.00017 0.00000 -0.00162 -0.00159 2.66348 R27 2.30507 -0.00080 0.00000 -0.00028 -0.00028 2.30479 A1 1.93335 0.00204 0.00000 0.01700 0.01739 1.95073 A2 1.94229 -0.00047 0.00000 0.00003 0.00004 1.94233 A3 1.94605 -0.00026 0.00000 -0.00582 -0.00598 1.94007 A4 1.83992 -0.00072 0.00000 -0.02643 -0.02639 1.81353 A5 1.93705 -0.00123 0.00000 0.00122 0.00095 1.93800 A6 1.86126 0.00053 0.00000 0.01275 0.01278 1.87404 A7 1.89107 -0.00030 0.00000 0.00617 0.00629 1.89736 A8 1.98591 -0.00045 0.00000 0.00597 0.00580 1.99171 A9 1.90361 0.00064 0.00000 0.00382 0.00394 1.90754 A10 1.93286 0.00036 0.00000 -0.00956 -0.00930 1.92355 A11 1.86033 -0.00005 0.00000 -0.00429 -0.00469 1.85564 A12 1.88584 -0.00016 0.00000 -0.00266 -0.00269 1.88315 A13 1.62557 -0.00073 0.00000 -0.02488 -0.02443 1.60113 A14 1.86889 0.00029 0.00000 -0.00123 -0.00114 1.86775 A15 1.27006 -0.00017 0.00000 -0.05058 -0.05095 1.21911 A16 2.07374 0.00065 0.00000 0.00473 0.00375 2.07748 A17 2.10511 -0.00063 0.00000 -0.03608 -0.03710 2.06801 A18 2.10291 0.00001 0.00000 0.03551 0.03447 2.13739 A19 2.03448 0.00034 0.00000 -0.00006 -0.00108 2.03339 A20 1.71613 -0.00179 0.00000 0.03995 0.04015 1.75627 A21 2.14129 -0.00090 0.00000 -0.02874 -0.02751 2.11378 A22 1.78733 0.00183 0.00000 0.02413 0.02349 1.81082 A23 2.10675 0.00055 0.00000 0.02815 0.02777 2.13452 A24 1.18956 -0.00044 0.00000 -0.08137 -0.08089 1.10867 A25 1.81605 0.00007 0.00000 -0.01942 -0.01975 1.79629 A26 1.72661 0.00019 0.00000 0.01379 0.01373 1.74034 A27 1.29938 0.00031 0.00000 -0.01287 -0.01252 1.28686 A28 1.87889 -0.00016 0.00000 -0.00060 -0.00028 1.87861 A29 2.27459 0.00008 0.00000 0.00269 0.00210 2.27669 A30 2.12547 0.00003 0.00000 0.00006 0.00005 2.12553 A31 1.77011 0.00085 0.00000 0.03062 0.03022 1.80033 A32 1.46092 0.00063 0.00000 0.02040 0.02069 1.48161 A33 1.56039 -0.00160 0.00000 -0.05475 -0.05468 1.50572 A34 1.88494 -0.00083 0.00000 -0.00054 -0.00075 1.88420 A35 2.26853 0.00086 0.00000 0.00400 0.00402 2.27255 A36 2.12506 0.00001 0.00000 -0.00217 -0.00207 2.12299 A37 1.95057 -0.00187 0.00000 0.00258 0.00232 1.95288 A38 1.86213 0.00086 0.00000 -0.00500 -0.00517 1.85696 A39 1.92580 0.00034 0.00000 0.00518 0.00549 1.93129 A40 1.95816 0.00072 0.00000 0.00262 0.00258 1.96074 A41 1.90753 0.00043 0.00000 -0.01644 -0.01623 1.89130 A42 1.85717 -0.00041 0.00000 0.01205 0.01203 1.86919 A43 1.95472 -0.00054 0.00000 -0.01438 -0.01450 1.94022 A44 1.91241 0.00044 0.00000 -0.00130 -0.00136 1.91104 A45 1.82858 -0.00023 0.00000 -0.00511 -0.00488 1.82370 A46 1.96382 -0.00048 0.00000 0.01308 0.01308 1.97689 A47 1.91297 0.00092 0.00000 0.00543 0.00536 1.91833 A48 1.88526 -0.00006 0.00000 0.00153 0.00142 1.88669 A49 1.89584 -0.00085 0.00000 -0.00046 -0.00060 1.89524 A50 2.35866 -0.00027 0.00000 -0.00664 -0.00657 2.35208 A51 2.02850 0.00113 0.00000 0.00714 0.00721 2.03571 A52 1.87130 0.00155 0.00000 -0.00032 -0.00039 1.87092 A53 1.89318 0.00031 0.00000 0.00187 0.00194 1.89512 A54 2.34689 0.00125 0.00000 0.01033 0.01026 2.35715 A55 2.04310 -0.00157 0.00000 -0.01225 -0.01231 2.03079 D1 0.48497 0.00127 0.00000 0.03656 0.03677 0.52174 D2 -1.40729 0.00005 0.00000 -0.01449 -0.01417 -1.42146 D3 -2.61745 0.00162 0.00000 0.05479 0.05490 -2.56255 D4 -1.55592 0.00116 0.00000 0.05864 0.05864 -1.49727 D5 2.83501 -0.00005 0.00000 0.00759 0.00771 2.84271 D6 1.62485 0.00152 0.00000 0.07687 0.07677 1.70162 D7 2.65147 0.00098 0.00000 0.04638 0.04645 2.69792 D8 0.75920 -0.00023 0.00000 -0.00467 -0.00449 0.75472 D9 -0.45095 0.00134 0.00000 0.06461 0.06458 -0.38638 D10 0.48989 0.00065 0.00000 -0.03240 -0.03229 0.45760 D11 2.68189 -0.00004 0.00000 -0.02681 -0.02684 2.65505 D12 -1.58241 -0.00002 0.00000 -0.02831 -0.02835 -1.61076 D13 2.59281 0.00077 0.00000 -0.03906 -0.03895 2.55386 D14 -1.49837 0.00008 0.00000 -0.03347 -0.03350 -1.53187 D15 0.52051 0.00010 0.00000 -0.03496 -0.03501 0.48550 D16 -1.68173 0.00040 0.00000 -0.03809 -0.03800 -1.71973 D17 0.51026 -0.00029 0.00000 -0.03250 -0.03254 0.47772 D18 2.52914 -0.00028 0.00000 -0.03399 -0.03405 2.49509 D19 -1.12091 0.00095 0.00000 0.01258 0.01314 -1.10777 D20 0.72930 0.00004 0.00000 0.07372 0.07450 0.80379 D21 1.98234 0.00056 0.00000 -0.00661 -0.00655 1.97579 D22 3.00432 0.00102 0.00000 0.01619 0.01641 3.02074 D23 -1.42866 0.00011 0.00000 0.07732 0.07777 -1.35089 D24 -0.17562 0.00063 0.00000 -0.00300 -0.00328 -0.17889 D25 0.89761 0.00107 0.00000 0.01288 0.01313 0.91074 D26 2.74782 0.00016 0.00000 0.07402 0.07449 2.82231 D27 -2.28233 0.00068 0.00000 -0.00630 -0.00656 -2.28889 D28 0.70970 -0.00066 0.00000 -0.04630 -0.04599 0.66371 D29 2.85607 -0.00034 0.00000 -0.04480 -0.04484 2.81123 D30 -1.41661 -0.00017 0.00000 -0.03071 -0.03070 -1.44732 D31 2.89921 -0.00119 0.00000 -0.04089 -0.04057 2.85864 D32 -1.23761 -0.00088 0.00000 -0.03940 -0.03942 -1.27702 D33 0.77290 -0.00071 0.00000 -0.02531 -0.02528 0.74761 D34 -1.33680 -0.00123 0.00000 -0.05162 -0.05130 -1.38810 D35 0.80957 -0.00091 0.00000 -0.05013 -0.05014 0.75943 D36 2.82007 -0.00074 0.00000 -0.03604 -0.03601 2.78406 D37 0.74431 0.00096 0.00000 0.02307 0.02249 0.76680 D38 2.67882 0.00087 0.00000 0.02184 0.02130 2.70013 D39 -1.49877 0.00086 0.00000 0.01849 0.01787 -1.48090 D40 -1.37550 0.00048 0.00000 0.02808 0.02814 -1.34736 D41 0.55901 0.00039 0.00000 0.02685 0.02696 0.58597 D42 2.66461 0.00038 0.00000 0.02350 0.02352 2.68813 D43 2.85843 0.00056 0.00000 -0.00054 -0.00049 2.85794 D44 -1.49025 0.00047 0.00000 -0.00177 -0.00167 -1.49192 D45 0.61535 0.00046 0.00000 -0.00512 -0.00511 0.61024 D46 -1.69649 0.00137 0.00000 0.07266 0.07273 -1.62376 D47 2.49593 0.00107 0.00000 0.07546 0.07595 2.57188 D48 0.44031 0.00086 0.00000 0.06951 0.06998 0.51029 D49 0.24888 0.00144 0.00000 0.05727 0.05750 0.30638 D50 -1.84189 0.00114 0.00000 0.06007 0.06072 -1.78117 D51 2.38568 0.00092 0.00000 0.05412 0.05474 2.44042 D52 -2.94970 0.00193 0.00000 0.14195 0.14024 -2.80946 D53 1.24272 0.00163 0.00000 0.14475 0.14346 1.38618 D54 -0.81290 0.00141 0.00000 0.13880 0.13749 -0.67541 D55 0.92493 0.00013 0.00000 -0.03012 -0.02978 0.89515 D56 -1.23858 0.00034 0.00000 -0.02732 -0.02668 -1.26526 D57 2.94661 0.00010 0.00000 -0.04153 -0.04099 2.90561 D58 -0.88246 0.00056 0.00000 -0.00095 -0.00079 -0.88325 D59 -3.04597 0.00077 0.00000 0.00185 0.00231 -3.04366 D60 1.13922 0.00053 0.00000 -0.01236 -0.01201 1.12721 D61 2.31604 0.00009 0.00000 -0.08311 -0.08453 2.23151 D62 0.15253 0.00030 0.00000 -0.08031 -0.08144 0.07110 D63 -1.94546 0.00006 0.00000 -0.09452 -0.09575 -2.04121 D64 0.75533 -0.00091 0.00000 -0.00325 -0.00193 0.75340 D65 -1.11479 -0.00013 0.00000 -0.00469 -0.00413 -1.11892 D66 3.03819 -0.00030 0.00000 -0.00832 -0.00756 3.03063 D67 -1.33332 -0.00121 0.00000 -0.02373 -0.02321 -1.35653 D68 3.07975 -0.00043 0.00000 -0.02517 -0.02540 3.05435 D69 0.94954 -0.00060 0.00000 -0.02880 -0.02884 0.92071 D70 2.88396 -0.00117 0.00000 -0.04321 -0.04325 2.84071 D71 1.01384 -0.00039 0.00000 -0.04465 -0.04544 0.96840 D72 -1.11637 -0.00056 0.00000 -0.04828 -0.04888 -1.16524 D73 0.32385 -0.00096 0.00000 -0.01881 -0.01920 0.30465 D74 1.84262 -0.00017 0.00000 0.01251 0.01239 1.85501 D75 -1.40310 0.00015 0.00000 0.02667 0.02666 -1.37643 D76 -1.49707 -0.00114 0.00000 -0.02620 -0.02649 -1.52357 D77 0.02170 -0.00036 0.00000 0.00512 0.00510 0.02680 D78 3.05917 -0.00003 0.00000 0.01928 0.01937 3.07854 D79 1.74402 -0.00049 0.00000 -0.05136 -0.05171 1.69230 D80 -3.02039 0.00030 0.00000 -0.02004 -0.02013 -3.04052 D81 0.01708 0.00063 0.00000 -0.00588 -0.00585 0.01122 D82 -1.88679 -0.00002 0.00000 0.01007 0.01038 -1.87641 D83 1.27728 -0.00028 0.00000 0.00750 0.00775 1.28504 D84 -0.00300 0.00009 0.00000 -0.00581 -0.00582 -0.00882 D85 -3.12211 -0.00017 0.00000 -0.00838 -0.00845 -3.13056 D86 3.04938 -0.00049 0.00000 0.01694 0.01690 3.06629 D87 -0.06972 -0.00075 0.00000 0.01437 0.01427 -0.05545 D88 1.71169 0.00165 0.00000 0.03573 0.03545 1.74713 D89 -1.43562 0.00112 0.00000 0.02349 0.02322 -1.41241 D90 -0.03360 0.00051 0.00000 -0.00287 -0.00281 -0.03641 D91 3.10228 -0.00002 0.00000 -0.01511 -0.01505 3.08723 D92 -3.08139 0.00015 0.00000 -0.01606 -0.01604 -3.09743 D93 0.05449 -0.00038 0.00000 -0.02830 -0.02827 0.02622 D94 -0.01801 0.00021 0.00000 0.00394 0.00399 -0.01402 D95 3.10590 0.00040 0.00000 0.00579 0.00590 3.11180 D96 0.03100 -0.00039 0.00000 -0.00081 -0.00087 0.03013 D97 -3.10601 0.00002 0.00000 0.00892 0.00869 -3.09732 Item Value Threshold Converged? Maximum Force 0.010969 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.192763 0.001800 NO RMS Displacement 0.049756 0.001200 NO Predicted change in Energy=-4.135758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966605 -0.317974 2.182409 2 6 0 3.387885 -0.962467 0.278292 3 6 0 2.634224 1.403199 0.524366 4 6 0 2.199889 -1.207853 1.056891 5 6 0 0.198625 0.891786 -0.511807 6 6 0 0.182231 -0.464943 -0.594392 7 6 0 3.271795 0.423871 -0.374583 8 6 0 2.562142 1.116278 1.925808 9 6 0 -0.655040 1.284324 0.646353 10 8 0 -1.182342 0.114260 1.233631 11 6 0 -0.709130 -0.979402 0.480949 12 8 0 -1.106534 -2.081812 0.819011 13 8 0 -0.985557 2.344660 1.148715 14 1 0 2.506328 -0.674161 3.103646 15 1 0 0.874513 -0.261554 2.434604 16 1 0 3.593243 -1.739328 -0.498791 17 1 0 4.281245 -0.915277 0.966007 18 1 0 2.212332 2.311102 0.089827 19 1 0 1.477085 -1.983583 0.790915 20 1 0 0.657520 1.633358 -1.163167 21 1 0 0.633989 -1.130416 -1.329443 22 1 0 4.314529 0.726101 -0.664930 23 1 0 2.667277 0.366903 -1.323251 24 1 0 1.973771 1.873527 2.502322 25 1 0 3.600851 1.072872 2.362909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.461924 0.000000 3 C 2.481382 2.494981 0.000000 4 C 1.453650 1.441445 2.699966 0.000000 5 C 3.442103 3.772783 2.695801 3.297629 0.000000 6 C 3.303969 3.359363 3.279305 2.711013 1.359339 7 C 2.965142 1.536768 1.474343 2.420872 3.111615 8 C 1.574035 2.778010 1.432327 2.507554 3.402731 9 C 3.435091 4.639911 3.293671 3.811838 1.491363 10 O 3.317057 4.791553 4.090305 3.635754 2.357576 11 C 3.239137 4.102059 4.105689 2.974272 2.304544 12 O 3.796598 4.663165 5.121073 3.428240 3.509530 13 O 4.107725 5.551731 3.791962 4.772405 2.504089 14 H 1.125543 2.973699 3.314281 2.137273 4.566090 15 H 1.122252 3.384966 3.084963 2.133119 3.235484 16 H 3.443114 1.117830 3.441226 2.155005 4.294922 17 H 2.682157 1.128394 2.878030 2.103783 4.702893 18 H 3.369172 3.483345 1.091378 3.649439 2.536028 19 H 2.224891 2.226346 3.588915 1.093137 3.405773 20 H 4.088310 4.033733 2.609234 3.921739 1.088478 21 H 3.843050 3.193268 3.722466 2.855281 2.224269 22 H 3.835386 2.144667 2.167098 3.343134 4.122083 23 H 3.640008 2.202599 2.118654 2.891951 2.651073 24 H 2.214739 3.871548 2.137690 3.411055 3.633171 25 H 2.153554 2.921230 2.103264 2.978268 4.457794 6 7 8 9 10 6 C 0.000000 7 C 3.222376 0.000000 8 C 3.809940 2.504962 0.000000 9 C 2.302261 4.147616 3.466339 0.000000 10 O 2.353551 4.745687 3.937551 1.411380 0.000000 11 C 1.488472 4.306840 4.144962 2.270406 1.409452 12 O 2.504574 5.183906 4.991188 3.400666 2.236155 13 O 3.506568 4.912729 3.833923 1.218983 2.240674 14 H 4.372719 3.726888 2.143848 4.457376 4.210089 15 H 3.113750 3.756102 2.237272 2.815513 2.411270 16 H 3.642553 2.190476 3.885400 5.338701 5.407705 17 H 4.409032 2.146973 2.829090 5.413625 5.566179 18 H 3.506549 2.213544 2.218287 3.096096 4.202167 19 H 2.429401 3.221057 3.474834 3.904622 3.416064 20 H 2.225370 2.986496 3.665614 2.262520 3.381921 21 H 1.089605 3.207114 4.400235 3.375846 3.378997 22 H 4.301098 1.123806 3.151988 5.169883 5.847604 23 H 2.720046 1.126348 3.336017 3.969734 4.628286 24 H 4.274072 3.473176 1.118916 3.271457 3.829575 25 H 4.774668 2.832550 1.127766 4.593896 5.007309 11 12 13 14 15 11 C 0.000000 12 O 1.219641 0.000000 13 O 3.401721 4.440382 0.000000 14 H 4.160635 4.500423 5.012813 0.000000 15 H 2.615340 3.138157 3.450467 1.811265 0.000000 16 H 4.477475 4.893036 6.352845 3.910693 4.263815 17 H 5.014304 5.514579 6.196755 2.788901 3.766956 18 H 4.417616 5.553762 3.368807 4.252214 3.729115 19 H 2.425694 2.585638 4.992626 2.850027 2.455645 20 H 3.375998 4.565458 2.924115 5.191187 4.072068 21 H 2.259268 2.924112 4.565123 4.833849 3.870507 22 H 5.427608 6.282864 5.830948 4.408229 4.734584 23 H 4.058053 4.982684 4.833770 4.550509 4.210753 24 H 4.407166 5.288338 3.288137 2.671314 2.402399 25 H 5.131232 5.873255 4.911909 2.190616 3.036240 16 17 18 19 20 16 H 0.000000 17 H 1.816051 0.000000 18 H 4.319649 3.931617 0.000000 19 H 2.490206 3.005870 4.413211 0.000000 20 H 4.520495 4.915314 2.108737 4.191943 0.000000 21 H 3.133359 4.314841 4.043456 2.436108 2.768872 22 H 2.574139 2.314127 2.738818 4.184849 3.800668 23 H 2.444045 3.080517 2.446156 3.378023 2.380895 24 H 4.968107 3.932191 2.463436 4.248871 3.902052 25 H 4.012213 2.523293 2.937362 4.040231 4.627154 21 22 23 24 25 21 H 0.000000 22 H 4.175477 0.000000 23 H 2.525126 1.809932 0.000000 24 H 5.049862 4.102100 4.169638 0.000000 25 H 5.224003 3.130079 3.867522 1.818756 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.982727 0.281257 1.536993 2 6 0 -2.442525 1.076396 -0.278995 3 6 0 -1.650719 -1.289560 -0.264000 4 6 0 -1.246341 1.267618 0.502248 5 6 0 0.760850 -0.645670 -1.282371 6 6 0 0.756170 0.712968 -1.238988 7 6 0 -2.316330 -0.241560 -1.059202 8 6 0 -1.561173 -1.132422 1.156862 9 6 0 1.637953 -1.130008 -0.177713 10 8 0 2.157146 -0.011034 0.508093 11 6 0 1.656450 1.139886 -0.133190 12 8 0 2.042908 2.212489 0.300048 13 8 0 1.991630 -2.226865 0.219448 14 1 0 -1.513282 0.542022 2.494782 15 1 0 0.113840 0.219180 1.767509 16 1 0 -2.671183 1.918446 -0.977716 17 1 0 -3.324364 0.951529 0.413855 18 1 0 -1.222396 -2.146516 -0.786754 19 1 0 -0.539128 2.076065 0.299244 20 1 0 0.302807 -1.331024 -1.993195 21 1 0 0.283443 1.436302 -1.902733 22 1 0 -3.358909 -0.532230 -1.361658 23 1 0 -1.727446 -0.087423 -2.006892 24 1 0 -0.952976 -1.930277 1.652338 25 1 0 -2.593524 -1.146225 1.610645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1726539 0.7295311 0.5960979 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.5072449572 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000884 -0.000899 0.001135 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.102833637266E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0000 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 -0.000932119 -0.005665598 -0.002191301 2 6 0.007492497 -0.007375947 0.001441012 3 6 0.006297621 -0.009374989 -0.017397998 4 6 -0.008689451 0.002407748 0.010407584 5 6 0.002675881 0.001673097 0.002398360 6 6 0.001407191 -0.001848992 -0.001460962 7 6 -0.005819603 0.019692248 0.001439030 8 6 0.002439140 -0.000302543 0.004189777 9 6 -0.002446315 0.002525881 0.000019197 10 8 -0.000344157 0.001671851 -0.000902929 11 6 -0.003628277 -0.001821787 0.001663062 12 8 0.000785383 -0.000279463 -0.000052136 13 8 0.000608178 -0.000682837 0.000455273 14 1 0.000187420 -0.000183854 -0.000549334 15 1 0.000145071 0.000364817 0.000347082 16 1 -0.001620185 -0.000237692 -0.000907841 17 1 0.001586743 -0.000630424 -0.001402609 18 1 -0.002926197 0.000694373 0.001338004 19 1 0.001204274 -0.001317686 0.000589009 20 1 -0.000403596 -0.000456173 -0.001253999 21 1 0.000745983 0.000704633 0.000124431 22 1 -0.000029571 0.000346437 0.002279606 23 1 0.002126237 0.000403835 -0.001060679 24 1 -0.000590203 -0.000127117 -0.000415960 25 1 -0.000271946 -0.000179817 0.000904320 ------------------------------------------------------------------- Cartesian Forces: Max 0.019692248 RMS 0.004190306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012474269 RMS 0.001743372 Search for a saddle point. Step number 17 out of a maximum of 150 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 --- -0.03573 -0.00279 0.00146 0.00418 0.00596 Eigenvalues --- 0.00993 0.01361 0.01512 0.01708 0.01805 Eigenvalues --- 0.02299 0.02462 0.02612 0.02835 0.02970 Eigenvalues --- 0.03240 0.03489 0.03560 0.03680 0.03754 Eigenvalues --- 0.03803 0.03880 0.03966 0.04120 0.04341 Eigenvalues --- 0.04737 0.05000 0.05247 0.06374 0.06723 Eigenvalues --- 0.07001 0.07250 0.07752 0.08147 0.08242 Eigenvalues --- 0.08571 0.09412 0.09624 0.11440 0.11793 Eigenvalues --- 0.12073 0.13108 0.15110 0.19649 0.22959 Eigenvalues --- 0.24880 0.27163 0.28427 0.29455 0.34537 Eigenvalues --- 0.35448 0.36646 0.37699 0.37792 0.38065 Eigenvalues --- 0.38144 0.38339 0.38538 0.39301 0.40747 Eigenvalues --- 0.41701 0.42058 0.42240 0.44460 0.49816 Eigenvalues --- 0.66627 0.93061 1.28872 1.30540 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D92 D80 1 -0.61727 -0.60837 -0.16014 0.13897 0.12177 D93 D86 D75 A15 A33 1 0.11222 -0.10404 -0.08864 0.08590 0.08206 RFO step: Lambda0=1.324493490D-06 Lambda=-7.38527894D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.05779310 RMS(Int)= 0.00199655 Iteration 2 RMS(Cart)= 0.00219683 RMS(Int)= 0.00065777 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00065777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74700 -0.00577 0.00000 -0.03497 -0.03495 2.71205 R2 2.97450 0.00271 0.00000 0.01311 0.01271 2.98721 R3 2.12697 -0.00030 0.00000 0.00053 0.00053 2.12750 R4 2.12075 -0.00004 0.00000 -0.00145 -0.00145 2.11930 R5 2.72394 0.00815 0.00000 0.04583 0.04652 2.77046 R6 2.90407 0.01081 0.00000 0.02289 0.02353 2.92760 R7 2.11239 0.00050 0.00000 -0.00141 -0.00141 2.11098 R8 2.13236 0.00038 0.00000 -0.00200 -0.00200 2.13036 R9 5.09433 -0.00076 0.00000 0.09135 0.09159 5.18592 R10 2.78611 -0.01247 0.00000 -0.08474 -0.08492 2.70119 R11 2.70671 0.00674 0.00000 0.03165 0.03149 2.73820 R12 2.06241 0.00118 0.00000 0.00412 0.00412 2.06652 R13 5.12307 0.00149 0.00000 -0.18169 -0.18215 4.94092 R14 2.06573 0.00000 0.00000 -0.00145 -0.00145 2.06428 R15 2.56878 0.00260 0.00000 0.00458 0.00425 2.57303 R16 2.81827 0.00159 0.00000 -0.00923 -0.00944 2.80883 R17 2.05693 0.00027 0.00000 0.00043 0.00043 2.05736 R18 2.81281 0.00280 0.00000 0.00951 0.00969 2.82250 R19 2.05906 -0.00021 0.00000 -0.00004 -0.00004 2.05902 R20 2.12369 -0.00052 0.00000 0.00391 0.00391 2.12759 R21 2.12849 -0.00027 0.00000 -0.00112 -0.00112 2.12737 R22 2.11445 0.00001 0.00000 -0.00278 -0.00278 2.11167 R23 2.13117 0.00011 0.00000 -0.00267 -0.00267 2.12850 R24 2.66712 -0.00007 0.00000 0.00544 0.00535 2.67247 R25 2.30354 -0.00057 0.00000 -0.00025 -0.00025 2.30329 R26 2.66348 0.00121 0.00000 -0.00335 -0.00319 2.66029 R27 2.30479 -0.00002 0.00000 0.00036 0.00036 2.30515 A1 1.95073 -0.00079 0.00000 -0.00737 -0.00790 1.94284 A2 1.94233 0.00020 0.00000 -0.00339 -0.00358 1.93875 A3 1.94007 0.00031 0.00000 0.01682 0.01706 1.95713 A4 1.81353 0.00030 0.00000 -0.01479 -0.01510 1.79843 A5 1.93800 0.00007 0.00000 0.00082 0.00134 1.93934 A6 1.87404 -0.00006 0.00000 0.00627 0.00619 1.88023 A7 1.89736 -0.00083 0.00000 0.02040 0.01929 1.91665 A8 1.99171 0.00036 0.00000 -0.01055 -0.01011 1.98160 A9 1.90754 0.00053 0.00000 -0.00147 -0.00123 1.90631 A10 1.92355 0.00014 0.00000 -0.00554 -0.00524 1.91832 A11 1.85564 0.00001 0.00000 -0.01034 -0.00991 1.84572 A12 1.88315 -0.00021 0.00000 0.00712 0.00690 1.89005 A13 1.60113 0.00237 0.00000 0.03014 0.03066 1.63180 A14 1.86775 -0.00181 0.00000 -0.02988 -0.02983 1.83791 A15 1.21911 -0.00047 0.00000 -0.06766 -0.06923 1.14989 A16 2.07748 0.00046 0.00000 -0.00234 -0.00335 2.07414 A17 2.06801 0.00036 0.00000 0.06008 0.05924 2.12726 A18 2.13739 -0.00082 0.00000 -0.05981 -0.06151 2.07587 A19 2.03339 -0.00047 0.00000 -0.00266 -0.00330 2.03009 A20 1.75627 0.00075 0.00000 0.04153 0.04190 1.79817 A21 2.11378 0.00054 0.00000 0.00304 0.00370 2.11748 A22 1.81082 -0.00121 0.00000 0.00330 0.00282 1.81364 A23 2.13452 -0.00007 0.00000 -0.00004 -0.00008 2.13444 A24 1.10867 0.00075 0.00000 -0.03877 -0.03873 1.06994 A25 1.79629 -0.00084 0.00000 -0.02884 -0.02881 1.76748 A26 1.74034 0.00235 0.00000 0.05577 0.05563 1.79597 A27 1.28686 -0.00082 0.00000 -0.02893 -0.02859 1.25826 A28 1.87861 -0.00028 0.00000 0.00371 0.00444 1.88306 A29 2.27669 0.00037 0.00000 0.00370 0.00235 2.27904 A30 2.12553 -0.00012 0.00000 -0.00673 -0.00617 2.11936 A31 1.80033 0.00061 0.00000 0.03085 0.03079 1.83113 A32 1.48161 0.00006 0.00000 0.04552 0.04550 1.52710 A33 1.50572 -0.00004 0.00000 -0.05420 -0.05441 1.45131 A34 1.88420 -0.00011 0.00000 -0.00432 -0.00498 1.87922 A35 2.27255 -0.00055 0.00000 -0.01789 -0.01785 2.25470 A36 2.12299 0.00061 0.00000 0.02166 0.02227 2.14526 A37 1.95288 -0.00021 0.00000 0.00727 0.00555 1.95843 A38 1.85696 -0.00022 0.00000 -0.01645 -0.01576 1.84121 A39 1.93129 0.00053 0.00000 -0.00462 -0.00465 1.92664 A40 1.96074 -0.00009 0.00000 -0.00868 -0.00814 1.95260 A41 1.89130 0.00008 0.00000 0.02641 0.02679 1.91809 A42 1.86919 -0.00007 0.00000 -0.00544 -0.00574 1.86345 A43 1.94022 0.00157 0.00000 0.01128 0.01171 1.95193 A44 1.91104 -0.00128 0.00000 0.00104 0.00151 1.91255 A45 1.82370 -0.00016 0.00000 -0.02046 -0.02121 1.80249 A46 1.97689 -0.00043 0.00000 -0.00814 -0.00842 1.96847 A47 1.91833 0.00004 0.00000 0.00535 0.00544 1.92378 A48 1.88669 0.00025 0.00000 0.01004 0.01011 1.89680 A49 1.89524 0.00005 0.00000 0.00010 -0.00027 1.89497 A50 2.35208 0.00034 0.00000 0.00664 0.00682 2.35890 A51 2.03571 -0.00039 0.00000 -0.00681 -0.00664 2.02907 A52 1.87092 0.00127 0.00000 0.00123 0.00119 1.87211 A53 1.89512 -0.00094 0.00000 -0.00109 -0.00085 1.89427 A54 2.35715 -0.00018 0.00000 -0.00916 -0.00928 2.34787 A55 2.03079 0.00112 0.00000 0.01020 0.01008 2.04087 D1 0.52174 -0.00033 0.00000 0.02356 0.02283 0.54457 D2 -1.42146 0.00083 0.00000 -0.00457 -0.00516 -1.42662 D3 -2.56255 -0.00044 0.00000 0.01701 0.01645 -2.54611 D4 -1.49727 -0.00033 0.00000 0.04870 0.04853 -1.44874 D5 2.84271 0.00083 0.00000 0.02057 0.02054 2.86325 D6 1.70162 -0.00044 0.00000 0.04215 0.04215 1.74377 D7 2.69792 -0.00059 0.00000 0.03180 0.03154 2.72945 D8 0.75472 0.00057 0.00000 0.00367 0.00354 0.75826 D9 -0.38638 -0.00070 0.00000 0.02525 0.02515 -0.36122 D10 0.45760 -0.00006 0.00000 -0.03900 -0.03890 0.41870 D11 2.65505 -0.00042 0.00000 -0.04065 -0.04023 2.61483 D12 -1.61076 -0.00081 0.00000 -0.03915 -0.03879 -1.64955 D13 2.55386 -0.00005 0.00000 -0.05581 -0.05601 2.49785 D14 -1.53187 -0.00042 0.00000 -0.05746 -0.05733 -1.58921 D15 0.48550 -0.00080 0.00000 -0.05596 -0.05590 0.42960 D16 -1.71973 0.00007 0.00000 -0.05615 -0.05635 -1.77608 D17 0.47772 -0.00030 0.00000 -0.05780 -0.05768 0.42005 D18 2.49509 -0.00068 0.00000 -0.05629 -0.05624 2.43885 D19 -1.10777 0.00017 0.00000 0.02883 0.02867 -1.07910 D20 0.80379 0.00012 0.00000 0.07952 0.07944 0.88323 D21 1.97579 0.00030 0.00000 0.03558 0.03525 2.01104 D22 3.02074 0.00037 0.00000 0.02793 0.02801 3.04875 D23 -1.35089 0.00032 0.00000 0.07862 0.07878 -1.27211 D24 -0.17889 0.00050 0.00000 0.03468 0.03460 -0.14430 D25 0.91074 0.00001 0.00000 0.02696 0.02684 0.93758 D26 2.82231 -0.00004 0.00000 0.07765 0.07761 2.89991 D27 -2.28889 0.00014 0.00000 0.03371 0.03342 -2.25546 D28 0.66371 -0.00081 0.00000 -0.08454 -0.08485 0.57885 D29 2.81123 -0.00120 0.00000 -0.10187 -0.10203 2.70920 D30 -1.44732 -0.00114 0.00000 -0.11994 -0.11977 -1.56708 D31 2.85864 -0.00084 0.00000 -0.08744 -0.08781 2.77083 D32 -1.27702 -0.00123 0.00000 -0.10478 -0.10498 -1.38200 D33 0.74761 -0.00117 0.00000 -0.12284 -0.12272 0.62489 D34 -1.38810 -0.00102 0.00000 -0.08764 -0.08780 -1.47590 D35 0.75943 -0.00141 0.00000 -0.10497 -0.10497 0.65446 D36 2.78406 -0.00134 0.00000 -0.12304 -0.12271 2.66135 D37 0.76680 0.00174 0.00000 0.02506 0.02433 0.79113 D38 2.70013 0.00195 0.00000 0.03851 0.03759 2.73772 D39 -1.48090 0.00124 0.00000 0.01745 0.01624 -1.46466 D40 -1.34736 0.00076 0.00000 0.02282 0.02349 -1.32387 D41 0.58597 0.00097 0.00000 0.03627 0.03675 0.62272 D42 2.68813 0.00026 0.00000 0.01521 0.01539 2.70352 D43 2.85794 0.00125 0.00000 0.08955 0.08927 2.94720 D44 -1.49192 0.00146 0.00000 0.10300 0.10253 -1.38940 D45 0.61024 0.00075 0.00000 0.08194 0.08117 0.69141 D46 -1.62376 0.00030 0.00000 0.09644 0.09571 -1.52805 D47 2.57188 0.00080 0.00000 0.11852 0.11766 2.68954 D48 0.51029 0.00089 0.00000 0.11342 0.11241 0.62270 D49 0.30638 -0.00027 0.00000 0.07916 0.07853 0.38490 D50 -1.78117 0.00023 0.00000 0.10124 0.10048 -1.68069 D51 2.44042 0.00031 0.00000 0.09614 0.09523 2.53565 D52 -2.80946 -0.00044 0.00000 0.16842 0.17077 -2.63868 D53 1.38618 0.00005 0.00000 0.19050 0.19273 1.57891 D54 -0.67541 0.00014 0.00000 0.18540 0.18747 -0.48794 D55 0.89515 0.00025 0.00000 -0.01404 -0.01414 0.88101 D56 -1.26526 0.00104 0.00000 -0.01804 -0.01883 -1.28409 D57 2.90561 0.00099 0.00000 -0.02924 -0.02997 2.87565 D58 -0.88325 -0.00170 0.00000 -0.03098 -0.03126 -0.91452 D59 -3.04366 -0.00091 0.00000 -0.03498 -0.03596 -3.07962 D60 1.12721 -0.00096 0.00000 -0.04618 -0.04709 1.08012 D61 2.23151 -0.00150 0.00000 -0.12207 -0.11891 2.11259 D62 0.07110 -0.00071 0.00000 -0.12606 -0.12361 -0.05251 D63 -2.04121 -0.00076 0.00000 -0.13727 -0.13474 -2.17595 D64 0.75340 0.00010 0.00000 0.00825 0.00935 0.76274 D65 -1.11892 0.00022 0.00000 0.00346 0.00324 -1.11567 D66 3.03063 -0.00040 0.00000 -0.02036 -0.01994 3.01069 D67 -1.35653 0.00076 0.00000 -0.00656 -0.00554 -1.36206 D68 3.05435 0.00087 0.00000 -0.01134 -0.01165 3.04270 D69 0.92071 0.00025 0.00000 -0.03516 -0.03483 0.88588 D70 2.84071 0.00031 0.00000 -0.00511 -0.00463 2.83608 D71 0.96840 0.00042 0.00000 -0.00989 -0.01074 0.95766 D72 -1.16524 -0.00020 0.00000 -0.03372 -0.03392 -1.19917 D73 0.30465 0.00216 0.00000 0.00643 0.00611 0.31076 D74 1.85501 0.00239 0.00000 0.06426 0.06397 1.91899 D75 -1.37643 0.00186 0.00000 0.05846 0.05838 -1.31805 D76 -1.52357 -0.00001 0.00000 -0.04473 -0.04490 -1.56847 D77 0.02680 0.00022 0.00000 0.01310 0.01297 0.03976 D78 3.07854 -0.00030 0.00000 0.00729 0.00737 3.08591 D79 1.69230 0.00041 0.00000 -0.05514 -0.05530 1.63700 D80 -3.04052 0.00064 0.00000 0.00269 0.00256 -3.03795 D81 0.01122 0.00012 0.00000 -0.00312 -0.00303 0.00819 D82 -1.87641 -0.00017 0.00000 -0.00260 -0.00307 -1.87948 D83 1.28504 -0.00021 0.00000 0.00286 0.00247 1.28751 D84 -0.00882 -0.00025 0.00000 -0.01140 -0.01126 -0.02008 D85 -3.13056 -0.00029 0.00000 -0.00595 -0.00572 -3.13628 D86 3.06629 -0.00060 0.00000 -0.00160 -0.00162 3.06466 D87 -0.05545 -0.00064 0.00000 0.00386 0.00392 -0.05154 D88 1.74713 0.00055 0.00000 0.03603 0.03601 1.78315 D89 -1.41241 0.00058 0.00000 0.03229 0.03224 -1.38017 D90 -0.03641 -0.00011 0.00000 -0.01071 -0.01061 -0.04703 D91 3.08723 -0.00008 0.00000 -0.01445 -0.01438 3.07284 D92 -3.09743 0.00043 0.00000 -0.00321 -0.00308 -3.10051 D93 0.02622 0.00046 0.00000 -0.00695 -0.00686 0.01936 D94 -0.01402 0.00016 0.00000 0.00440 0.00426 -0.00975 D95 3.11180 0.00019 0.00000 0.00022 0.00007 3.11187 D96 0.03013 -0.00003 0.00000 0.00346 0.00353 0.03365 D97 -3.09732 -0.00004 0.00000 0.00661 0.00675 -3.09057 Item Value Threshold Converged? Maximum Force 0.012474 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.273147 0.001800 NO RMS Displacement 0.057560 0.001200 NO Predicted change in Energy=-5.180334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979239 -0.322925 2.181449 2 6 0 3.362418 -0.955106 0.241942 3 6 0 2.677699 1.407309 0.501913 4 6 0 2.160016 -1.185213 1.048553 5 6 0 0.181335 0.865760 -0.501035 6 6 0 0.198244 -0.495268 -0.536273 7 6 0 3.324152 0.470639 -0.362930 8 6 0 2.594102 1.109226 1.917447 9 6 0 -0.718690 1.282735 0.605932 10 8 0 -1.256809 0.122859 1.210175 11 6 0 -0.739054 -0.987766 0.517182 12 8 0 -1.135780 -2.088432 0.862342 13 8 0 -1.088713 2.350171 1.063377 14 1 0 2.565923 -0.691673 3.068751 15 1 0 0.903409 -0.250167 2.489710 16 1 0 3.506104 -1.709006 -0.569762 17 1 0 4.268905 -0.979179 0.911710 18 1 0 2.152150 2.284298 0.113901 19 1 0 1.412810 -1.935903 0.781310 20 1 0 0.653406 1.597056 -1.154976 21 1 0 0.703548 -1.159567 -1.236680 22 1 0 4.399365 0.746405 -0.551237 23 1 0 2.811820 0.457801 -1.365268 24 1 0 2.015228 1.876247 2.487770 25 1 0 3.626649 1.033169 2.360988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.464655 0.000000 3 C 2.510457 2.473343 0.000000 4 C 1.435157 1.466063 2.699626 0.000000 5 C 3.441097 3.739900 2.744270 3.243901 0.000000 6 C 3.253868 3.290754 3.293225 2.614622 1.361589 7 C 2.985364 1.549220 1.429407 2.467659 3.170566 8 C 1.580762 2.767506 1.448992 2.491557 3.424876 9 C 3.512722 4.668604 3.400265 3.817543 1.486368 10 O 3.407946 4.841150 4.199024 3.662222 2.355503 11 C 3.255904 4.110826 4.172627 2.953972 2.306391 12 O 3.815809 4.680076 5.185821 3.422390 3.510105 13 O 4.219935 5.604656 3.923021 4.801396 2.502775 14 H 1.125824 2.948669 3.317661 2.118854 4.566753 15 H 1.121485 3.405308 3.137940 2.128452 3.272802 16 H 3.438270 1.117084 3.397964 2.169160 4.205738 17 H 2.699162 1.127336 2.897445 2.123343 4.701901 18 H 3.332006 3.460474 1.093557 3.593208 2.504897 19 H 2.209735 2.248077 3.585397 1.092369 3.318170 20 H 4.071350 3.975381 2.622794 3.855702 1.088708 21 H 3.743122 3.049216 3.675436 2.710027 2.217167 22 H 3.803689 2.144652 2.123688 3.362315 4.220017 23 H 3.725845 2.209657 2.099028 2.991801 2.798711 24 H 2.220695 3.856841 2.145321 3.385979 3.649275 25 H 2.141305 2.917775 2.120530 2.965589 4.482119 6 7 8 9 10 6 C 0.000000 7 C 3.276328 0.000000 8 C 3.786196 2.478081 0.000000 9 C 2.303627 4.235890 3.567179 0.000000 10 O 2.355704 4.856007 4.037656 1.414211 0.000000 11 C 1.493602 4.405812 4.179479 2.272326 1.407764 12 O 2.504778 5.285937 5.024966 3.406534 2.241750 13 O 3.508798 5.004035 3.979008 1.218848 2.238465 14 H 4.317486 3.701664 2.137646 4.555486 4.327938 15 H 3.116714 3.810133 2.243629 2.920550 2.538286 16 H 3.523665 2.196984 3.867866 5.308640 5.404557 17 H 4.347540 2.149241 2.859704 5.485058 5.642435 18 H 3.459258 2.211406 2.197475 3.080088 4.182659 19 H 2.299266 3.279322 3.458188 3.864412 3.398425 20 H 2.228853 3.004835 3.666615 2.254383 3.378774 21 H 1.089584 3.207581 4.320895 3.373843 3.387434 22 H 4.380799 1.125873 3.079775 5.274579 5.956818 23 H 2.902818 1.125757 3.353800 4.126821 4.826886 24 H 4.250924 3.437370 1.117446 3.371629 3.925919 25 H 4.741752 2.797799 1.126352 4.693025 5.099137 11 12 13 14 15 11 C 0.000000 12 O 1.219833 0.000000 13 O 3.400355 4.443402 0.000000 14 H 4.185816 4.530098 5.160495 0.000000 15 H 2.670694 3.191526 3.572776 1.814985 0.000000 16 H 4.441058 4.872574 6.344793 3.893288 4.273477 17 H 5.023482 5.517563 6.309647 2.763265 3.787889 18 H 4.384986 5.521903 3.377726 4.214113 3.691522 19 H 2.366273 2.554436 4.970675 2.847836 2.453534 20 H 3.378811 4.566572 2.919461 5.170675 4.093711 21 H 2.277421 2.941396 4.562972 4.714245 3.840955 22 H 5.527406 6.377487 5.941216 4.305101 4.739433 23 H 4.271064 5.198951 4.969259 4.587186 4.359369 24 H 4.435297 5.318792 3.447891 2.689799 2.399538 25 H 5.152006 5.888214 5.064872 2.145029 3.013230 16 17 18 19 20 16 H 0.000000 17 H 1.819141 0.000000 18 H 4.271659 3.970823 0.000000 19 H 2.501750 3.014896 4.336145 0.000000 20 H 4.405724 4.896939 2.080525 4.099719 0.000000 21 H 2.932743 4.166520 3.972748 2.275529 2.758289 22 H 2.612911 2.266026 2.803123 4.229653 3.888485 23 H 2.410375 3.061476 2.441147 3.506399 2.449669 24 H 4.942192 3.964402 2.412573 4.219882 3.898988 25 H 4.015390 2.561727 2.964604 4.026395 4.638982 21 22 23 24 25 21 H 0.000000 22 H 4.214455 0.000000 23 H 2.660305 1.807274 0.000000 24 H 4.980783 4.024453 4.182398 0.000000 25 H 5.127946 3.026612 3.857458 1.823056 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.005073 0.351085 1.532452 2 6 0 -2.428792 1.073175 -0.345348 3 6 0 -1.718253 -1.292886 -0.225708 4 6 0 -1.214094 1.271395 0.451243 5 6 0 0.754560 -0.673175 -1.241665 6 6 0 0.724773 0.687536 -1.202889 7 6 0 -2.388666 -0.317407 -1.027077 8 6 0 -1.611710 -1.070790 1.202193 9 6 0 1.678206 -1.140280 -0.174903 10 8 0 2.216727 -0.009390 0.481661 11 6 0 1.676533 1.131793 -0.140986 12 8 0 2.069530 2.216131 0.256200 13 8 0 2.066042 -2.227102 0.217515 14 1 0 -1.578880 0.665562 2.448601 15 1 0 0.076776 0.272522 1.817338 16 1 0 -2.593935 1.868302 -1.112405 17 1 0 -3.323176 1.052047 0.340594 18 1 0 -1.191951 -2.142386 -0.669806 19 1 0 -0.478635 2.042816 0.211908 20 1 0 0.277317 -1.372791 -1.925816 21 1 0 0.200909 1.383589 -1.857312 22 1 0 -3.464590 -0.593309 -1.211075 23 1 0 -1.894713 -0.245406 -2.036113 24 1 0 -1.015723 -1.861660 1.719889 25 1 0 -2.636695 -1.029063 1.667307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1834817 0.7112830 0.5819070 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.1528623347 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.014004 -0.002280 0.001073 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.206757620629E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0000 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 -0.000901433 0.004289864 0.005441204 2 6 -0.010432483 -0.011653212 0.011552540 3 6 -0.014397958 0.008308235 0.022319280 4 6 0.012922578 -0.001267507 -0.013780946 5 6 0.003973812 -0.000806987 0.000446871 6 6 -0.000557314 0.003866501 -0.001702180 7 6 0.007657906 -0.003003546 -0.017004026 8 6 0.004420930 0.003604833 -0.004511435 9 6 -0.004993644 0.001432093 0.001969737 10 8 0.000571607 0.000608665 -0.001007609 11 6 -0.002511830 -0.001351134 -0.000825232 12 8 0.000594237 0.001231613 0.000432795 13 8 0.000997894 -0.000379606 0.000320320 14 1 -0.000422437 -0.000100601 0.000827598 15 1 -0.000198306 0.000211456 -0.000041312 16 1 -0.001781541 0.000172634 -0.000259271 17 1 0.000061881 -0.000801026 -0.001204273 18 1 -0.000126626 0.000370270 -0.001753575 19 1 0.003931601 -0.003739145 0.000859752 20 1 -0.000108514 -0.001102747 -0.001630144 21 1 -0.000581416 -0.000426498 0.000101535 22 1 0.001161473 -0.001015948 0.000956916 23 1 0.001281349 0.000245227 -0.001389038 24 1 -0.000590762 -0.000533058 -0.000042959 25 1 0.000028996 0.001839623 -0.000076550 ------------------------------------------------------------------- Cartesian Forces: Max 0.022319280 RMS 0.005296792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019051306 RMS 0.002276664 Search for a saddle point. Step number 18 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03576 -0.00360 0.00146 0.00442 0.00807 Eigenvalues --- 0.00990 0.01369 0.01509 0.01700 0.01869 Eigenvalues --- 0.02294 0.02446 0.02579 0.02851 0.02969 Eigenvalues --- 0.03229 0.03482 0.03580 0.03684 0.03745 Eigenvalues --- 0.03813 0.03880 0.03965 0.04112 0.04333 Eigenvalues --- 0.04727 0.05004 0.05228 0.06368 0.06723 Eigenvalues --- 0.07000 0.07286 0.07759 0.08174 0.08259 Eigenvalues --- 0.08639 0.09419 0.09641 0.11501 0.11848 Eigenvalues --- 0.12114 0.13150 0.15360 0.19633 0.23092 Eigenvalues --- 0.25809 0.27166 0.29433 0.29714 0.34688 Eigenvalues --- 0.35489 0.36639 0.37699 0.37791 0.38067 Eigenvalues --- 0.38144 0.38340 0.38543 0.39327 0.40762 Eigenvalues --- 0.41720 0.42101 0.42368 0.44499 0.49842 Eigenvalues --- 0.66630 0.93470 1.28873 1.30542 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D80 1 -0.61243 -0.60710 -0.15880 0.14159 0.12172 D93 D86 D53 D75 D54 1 0.11470 -0.10326 -0.09232 -0.09069 -0.08956 RFO step: Lambda0=4.568035622D-05 Lambda=-8.33468779D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.07690100 RMS(Int)= 0.00494784 Iteration 2 RMS(Cart)= 0.00545679 RMS(Int)= 0.00106376 Iteration 3 RMS(Cart)= 0.00003285 RMS(Int)= 0.00106326 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71205 0.00992 0.00000 0.04113 0.04126 2.75331 R2 2.98721 0.00204 0.00000 0.00415 0.00437 2.99157 R3 2.12750 0.00047 0.00000 0.00158 0.00158 2.12908 R4 2.11930 0.00019 0.00000 -0.00112 -0.00112 2.11818 R5 2.77046 -0.01264 0.00000 -0.08693 -0.08654 2.68392 R6 2.92760 0.00735 0.00000 0.01343 0.01457 2.94218 R7 2.11098 -0.00016 0.00000 0.00366 0.00366 2.11464 R8 2.13036 -0.00065 0.00000 0.00464 0.00464 2.13499 R9 5.18592 -0.00124 0.00000 -0.03696 -0.03672 5.14920 R10 2.70119 0.01905 0.00000 0.10923 0.10959 2.81078 R11 2.73820 -0.00561 0.00000 -0.03906 -0.03892 2.69928 R12 2.06652 0.00098 0.00000 0.00044 0.00044 2.06696 R13 4.94092 0.00468 0.00000 -0.08687 -0.08783 4.85309 R14 2.06428 -0.00033 0.00000 0.00272 0.00272 2.06700 R15 2.57303 0.00009 0.00000 -0.01111 -0.01278 2.56025 R16 2.80883 0.00328 0.00000 0.00329 0.00303 2.81186 R17 2.05736 0.00019 0.00000 0.00024 0.00024 2.05760 R18 2.82250 0.00124 0.00000 -0.00053 -0.00047 2.82203 R19 2.05902 -0.00007 0.00000 0.00007 0.00007 2.05909 R20 2.12759 0.00070 0.00000 -0.00094 -0.00094 2.12665 R21 2.12737 0.00065 0.00000 -0.01108 -0.01108 2.11629 R22 2.11167 -0.00008 0.00000 0.00127 0.00127 2.11294 R23 2.12850 -0.00013 0.00000 -0.00048 -0.00048 2.12802 R24 2.67247 -0.00138 0.00000 0.00083 0.00100 2.67347 R25 2.30329 -0.00052 0.00000 0.00048 0.00048 2.30377 R26 2.66029 0.00008 0.00000 -0.00232 -0.00195 2.65833 R27 2.30515 -0.00118 0.00000 0.00158 0.00158 2.30673 A1 1.94284 0.00126 0.00000 0.01688 0.01555 1.95839 A2 1.93875 -0.00076 0.00000 -0.01843 -0.01778 1.92097 A3 1.95713 0.00034 0.00000 -0.00401 -0.00400 1.95313 A4 1.79843 0.00046 0.00000 0.00293 0.00339 1.80182 A5 1.93934 -0.00133 0.00000 -0.00322 -0.00270 1.93664 A6 1.88023 -0.00003 0.00000 0.00574 0.00546 1.88569 A7 1.91665 0.00119 0.00000 0.05128 0.04720 1.96385 A8 1.98160 -0.00107 0.00000 -0.00166 -0.00111 1.98049 A9 1.90631 0.00015 0.00000 -0.01504 -0.01343 1.89288 A10 1.91832 0.00000 0.00000 -0.00719 -0.00538 1.91294 A11 1.84572 -0.00054 0.00000 -0.02700 -0.02672 1.81901 A12 1.89005 0.00028 0.00000 -0.00331 -0.00416 1.88590 A13 1.63180 -0.00257 0.00000 -0.00255 -0.00263 1.62916 A14 1.83791 0.00288 0.00000 0.05544 0.05651 1.89442 A15 1.14989 -0.00032 0.00000 -0.07975 -0.08093 1.06895 A16 2.07414 0.00074 0.00000 0.00186 -0.00145 2.07269 A17 2.12726 -0.00198 0.00000 -0.06260 -0.06077 2.06648 A18 2.07587 0.00127 0.00000 0.05845 0.05970 2.13558 A19 2.03009 0.00190 0.00000 0.04113 0.03998 2.07007 A20 1.79817 -0.00259 0.00000 0.02135 0.02232 1.82049 A21 2.11748 0.00008 0.00000 0.02628 0.02418 2.14166 A22 1.81364 0.00090 0.00000 -0.04236 -0.04322 1.77041 A23 2.13444 -0.00192 0.00000 -0.06352 -0.06344 2.07100 A24 1.06994 0.00210 0.00000 0.07674 0.07620 1.14614 A25 1.76748 0.00089 0.00000 0.01145 0.01015 1.77764 A26 1.79597 -0.00073 0.00000 0.00300 0.00319 1.79916 A27 1.25826 0.00033 0.00000 0.00680 0.00760 1.26587 A28 1.88306 0.00042 0.00000 0.00056 0.00150 1.88456 A29 2.27904 -0.00071 0.00000 -0.00507 -0.00646 2.27258 A30 2.11936 0.00025 0.00000 0.00306 0.00320 2.12256 A31 1.83113 0.00062 0.00000 0.01485 0.01291 1.84404 A32 1.52710 0.00196 0.00000 0.06808 0.06879 1.59589 A33 1.45131 -0.00167 0.00000 -0.06628 -0.06613 1.38518 A34 1.87922 -0.00095 0.00000 0.00207 0.00186 1.88107 A35 2.25470 0.00108 0.00000 -0.01036 -0.01157 2.24313 A36 2.14526 -0.00019 0.00000 0.00819 0.00964 2.15490 A37 1.95843 -0.00337 0.00000 -0.01643 -0.02238 1.93605 A38 1.84121 0.00086 0.00000 -0.02230 -0.02167 1.81953 A39 1.92664 0.00048 0.00000 0.02426 0.02673 1.95337 A40 1.95260 0.00151 0.00000 -0.01369 -0.01322 1.93938 A41 1.91809 0.00133 0.00000 0.01555 0.01759 1.93569 A42 1.86345 -0.00070 0.00000 0.01309 0.01250 1.87596 A43 1.95193 -0.00114 0.00000 -0.02288 -0.02416 1.92777 A44 1.91255 0.00080 0.00000 -0.00058 -0.00019 1.91236 A45 1.80249 0.00050 0.00000 0.01681 0.01724 1.81973 A46 1.96847 -0.00034 0.00000 0.00825 0.00890 1.97738 A47 1.92378 0.00062 0.00000 0.00347 0.00349 1.92727 A48 1.89680 -0.00035 0.00000 -0.00412 -0.00435 1.89245 A49 1.89497 -0.00074 0.00000 -0.00180 -0.00249 1.89248 A50 2.35890 0.00020 0.00000 0.01179 0.01213 2.37103 A51 2.02907 0.00054 0.00000 -0.00994 -0.00959 2.01948 A52 1.87211 0.00069 0.00000 -0.00110 -0.00123 1.87088 A53 1.89427 0.00057 0.00000 -0.00051 -0.00073 1.89354 A54 2.34787 0.00030 0.00000 -0.00654 -0.00644 2.34143 A55 2.04087 -0.00086 0.00000 0.00717 0.00727 2.04814 D1 0.54457 0.00148 0.00000 -0.00708 -0.00671 0.53786 D2 -1.42662 0.00117 0.00000 0.01154 0.01234 -1.41428 D3 -2.54611 0.00017 0.00000 -0.08940 -0.09040 -2.63651 D4 -1.44874 0.00062 0.00000 -0.00970 -0.00928 -1.45802 D5 2.86325 0.00030 0.00000 0.00892 0.00977 2.87302 D6 1.74377 -0.00069 0.00000 -0.09201 -0.09298 1.65079 D7 2.72945 0.00095 0.00000 -0.00137 -0.00129 2.72816 D8 0.75826 0.00064 0.00000 0.01725 0.01776 0.77602 D9 -0.36122 -0.00036 0.00000 -0.08368 -0.08499 -0.44621 D10 0.41870 0.00116 0.00000 -0.01352 -0.01446 0.40424 D11 2.61483 0.00049 0.00000 -0.01988 -0.02040 2.59442 D12 -1.64955 0.00069 0.00000 -0.01632 -0.01665 -1.66620 D13 2.49785 0.00115 0.00000 -0.02537 -0.02593 2.47192 D14 -1.58921 0.00047 0.00000 -0.03174 -0.03187 -1.62108 D15 0.42960 0.00068 0.00000 -0.02817 -0.02811 0.40149 D16 -1.77608 0.00077 0.00000 -0.01857 -0.01897 -1.79506 D17 0.42005 0.00010 0.00000 -0.02494 -0.02492 0.39513 D18 2.43885 0.00030 0.00000 -0.02137 -0.02116 2.41770 D19 -1.07910 0.00061 0.00000 0.11215 0.11516 -0.96394 D20 0.88323 -0.00106 0.00000 0.13044 0.13242 1.01565 D21 2.01104 0.00199 0.00000 0.19822 0.19804 2.20908 D22 3.04875 0.00047 0.00000 0.08373 0.08583 3.13458 D23 -1.27211 -0.00120 0.00000 0.10202 0.10309 -1.16902 D24 -0.14430 0.00186 0.00000 0.16980 0.16871 0.02442 D25 0.93758 0.00071 0.00000 0.09986 0.10132 1.03890 D26 2.89991 -0.00096 0.00000 0.11815 0.11858 3.01849 D27 -2.25546 0.00210 0.00000 0.18594 0.18421 -2.07126 D28 0.57885 -0.00034 0.00000 -0.17814 -0.17809 0.40076 D29 2.70920 0.00011 0.00000 -0.21914 -0.21968 2.48953 D30 -1.56708 -0.00001 0.00000 -0.20423 -0.20424 -1.77132 D31 2.77083 -0.00086 0.00000 -0.14924 -0.14898 2.62185 D32 -1.38200 -0.00041 0.00000 -0.19024 -0.19057 -1.57257 D33 0.62489 -0.00054 0.00000 -0.17533 -0.17513 0.44976 D34 -1.47590 -0.00082 0.00000 -0.17148 -0.17055 -1.64645 D35 0.65446 -0.00038 0.00000 -0.21248 -0.21214 0.44232 D36 2.66135 -0.00050 0.00000 -0.19758 -0.19670 2.46466 D37 0.79113 0.00024 0.00000 0.08097 0.07794 0.86908 D38 2.73772 0.00075 0.00000 0.08620 0.08390 2.82162 D39 -1.46466 0.00122 0.00000 0.08926 0.08717 -1.37749 D40 -1.32387 -0.00031 0.00000 0.06676 0.06603 -1.25784 D41 0.62272 0.00020 0.00000 0.07199 0.07198 0.69470 D42 2.70352 0.00067 0.00000 0.07505 0.07526 2.77878 D43 2.94720 -0.00062 0.00000 0.03005 0.02947 2.97668 D44 -1.38940 -0.00011 0.00000 0.03528 0.03543 -1.35397 D45 0.69141 0.00035 0.00000 0.03834 0.03870 0.73011 D46 -1.52805 0.00000 0.00000 0.10767 0.10665 -1.42140 D47 2.68954 0.00016 0.00000 0.15653 0.15669 2.84623 D48 0.62270 -0.00078 0.00000 0.13866 0.13799 0.76069 D49 0.38490 0.00201 0.00000 0.17153 0.17103 0.55593 D50 -1.68069 0.00217 0.00000 0.22039 0.22107 -1.45963 D51 2.53565 0.00123 0.00000 0.20252 0.20237 2.73802 D52 -2.63868 0.00162 0.00000 0.19018 0.18889 -2.44979 D53 1.57891 0.00178 0.00000 0.23904 0.23893 1.81784 D54 -0.48794 0.00084 0.00000 0.22117 0.22023 -0.26770 D55 0.88101 0.00018 0.00000 -0.01866 -0.01837 0.86264 D56 -1.28409 0.00027 0.00000 -0.00643 -0.00620 -1.29029 D57 2.87565 0.00050 0.00000 -0.00934 -0.00935 2.86630 D58 -0.91452 0.00119 0.00000 -0.05112 -0.05071 -0.96523 D59 -3.07962 0.00128 0.00000 -0.03888 -0.03854 -3.11816 D60 1.08012 0.00151 0.00000 -0.04180 -0.04169 1.03843 D61 2.11259 0.00135 0.00000 -0.07740 -0.07776 2.03484 D62 -0.05251 0.00144 0.00000 -0.06516 -0.06559 -0.11810 D63 -2.17595 0.00167 0.00000 -0.06808 -0.06874 -2.24469 D64 0.76274 -0.00083 0.00000 0.04528 0.04599 0.80873 D65 -1.11567 -0.00040 0.00000 0.02448 0.02342 -1.09225 D66 3.01069 -0.00009 0.00000 0.01918 0.01922 3.02991 D67 -1.36206 -0.00221 0.00000 0.00818 0.01077 -1.35129 D68 3.04270 -0.00177 0.00000 -0.01262 -0.01179 3.03091 D69 0.88588 -0.00147 0.00000 -0.01792 -0.01599 0.86989 D70 2.83608 0.00047 0.00000 0.06181 0.06324 2.89932 D71 0.95766 0.00091 0.00000 0.04101 0.04068 0.99834 D72 -1.19917 0.00121 0.00000 0.03571 0.03648 -1.16269 D73 0.31076 -0.00231 0.00000 -0.06725 -0.06795 0.24281 D74 1.91899 -0.00024 0.00000 0.01213 0.01211 1.93110 D75 -1.31805 -0.00095 0.00000 0.01166 0.01194 -1.30611 D76 -1.56847 -0.00200 0.00000 -0.07532 -0.07606 -1.64453 D77 0.03976 0.00008 0.00000 0.00406 0.00400 0.04376 D78 3.08591 -0.00063 0.00000 0.00359 0.00384 3.08975 D79 1.63700 -0.00114 0.00000 -0.04871 -0.04962 1.58738 D80 -3.03795 0.00093 0.00000 0.03067 0.03044 -3.00751 D81 0.00819 0.00023 0.00000 0.03020 0.03028 0.03847 D82 -1.87948 -0.00068 0.00000 -0.00294 -0.00201 -1.88149 D83 1.28751 -0.00086 0.00000 -0.00532 -0.00455 1.28296 D84 -0.02008 0.00014 0.00000 0.01109 0.01102 -0.00906 D85 -3.13628 -0.00004 0.00000 0.00871 0.00848 -3.12780 D86 3.06466 -0.00067 0.00000 -0.01294 -0.01311 3.05156 D87 -0.05154 -0.00084 0.00000 -0.01532 -0.01564 -0.06718 D88 1.78315 0.00094 0.00000 0.01929 0.01858 1.80173 D89 -1.38017 0.00107 0.00000 0.02702 0.02638 -1.35379 D90 -0.04703 -0.00030 0.00000 -0.01803 -0.01786 -0.06489 D91 3.07284 -0.00017 0.00000 -0.01030 -0.01007 3.06278 D92 -3.10051 0.00026 0.00000 -0.01638 -0.01631 -3.11683 D93 0.01936 0.00040 0.00000 -0.00865 -0.00852 0.01084 D94 -0.00975 -0.00034 0.00000 -0.02217 -0.02197 -0.03172 D95 3.11187 -0.00021 0.00000 -0.01996 -0.01968 3.09220 D96 0.03365 0.00041 0.00000 0.02449 0.02425 0.05790 D97 -3.09057 0.00029 0.00000 0.01848 0.01813 -3.07244 Item Value Threshold Converged? Maximum Force 0.019051 0.000450 NO RMS Force 0.002277 0.000300 NO Maximum Displacement 0.354473 0.001800 NO RMS Displacement 0.078123 0.001200 NO Predicted change in Energy=-8.325948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027514 -0.316350 2.202484 2 6 0 3.283774 -0.961269 0.170883 3 6 0 2.634238 1.430336 0.556959 4 6 0 2.176687 -1.174609 1.034597 5 6 0 0.198540 0.830205 -0.506974 6 6 0 0.211831 -0.524393 -0.485907 7 6 0 3.357533 0.502838 -0.353510 8 6 0 2.604192 1.136959 1.954581 9 6 0 -0.750483 1.296503 0.539916 10 8 0 -1.308738 0.162171 1.174842 11 6 0 -0.778120 -0.974218 0.537698 12 8 0 -1.196511 -2.063956 0.894700 13 8 0 -1.150146 2.376578 0.939815 14 1 0 2.660329 -0.703851 3.050274 15 1 0 0.964532 -0.271173 2.555221 16 1 0 3.318525 -1.671681 -0.693010 17 1 0 4.233768 -1.090182 0.768644 18 1 0 2.040348 2.235466 0.114876 19 1 0 1.488273 -1.995003 0.812198 20 1 0 0.688455 1.527523 -1.184683 21 1 0 0.753734 -1.207977 -1.138848 22 1 0 4.458718 0.733785 -0.376365 23 1 0 2.973358 0.591333 -1.401719 24 1 0 2.017056 1.879426 2.549731 25 1 0 3.650067 1.095009 2.369889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474169 0.000000 3 C 2.475233 2.508132 0.000000 4 C 1.456990 1.420267 2.687607 0.000000 5 C 3.464231 3.631465 2.724837 3.210730 0.000000 6 C 3.250759 3.171603 3.282772 2.568146 1.354826 7 C 2.995517 1.556932 1.487401 2.476907 3.179615 8 C 1.583073 2.836542 1.428398 2.524376 3.455505 9 C 3.617000 4.637774 3.387409 3.862567 1.487971 10 O 3.523578 4.833344 4.187730 3.735617 2.355135 11 C 3.328045 4.078444 4.174499 3.002990 2.302422 12 O 3.893426 4.670417 5.196036 3.491271 3.505285 13 O 4.352438 5.602868 3.919632 4.867004 2.510662 14 H 1.126658 2.957337 3.282081 2.125670 4.589961 15 H 1.120891 3.397085 3.110644 2.144251 3.343175 16 H 3.447827 1.119019 3.413675 2.129671 4.003541 17 H 2.742676 1.129790 2.992711 2.075920 4.647381 18 H 3.296974 3.430504 1.093790 3.534556 2.398690 19 H 2.245340 2.168805 3.620958 1.093811 3.374230 20 H 4.082382 3.842828 2.613204 3.800205 1.088833 21 H 3.685378 2.859609 3.656878 2.598033 2.204923 22 H 3.696485 2.133819 2.164487 3.292484 4.263270 23 H 3.835204 2.231593 2.157626 3.112695 2.925277 24 H 2.223088 3.915742 2.133949 3.412951 3.708276 25 H 2.156997 3.032834 2.105010 3.017453 4.501056 6 7 8 9 10 6 C 0.000000 7 C 3.311823 0.000000 8 C 3.799929 2.509365 0.000000 9 C 2.300874 4.278306 3.644252 0.000000 10 O 2.354057 4.921991 4.107216 1.414739 0.000000 11 C 1.493356 4.481023 4.231390 2.270890 1.406730 12 O 2.501951 5.374549 5.080802 3.408445 2.246490 13 O 3.507606 5.050025 4.081845 1.219103 2.232485 14 H 4.304872 3.678035 2.142959 4.683689 4.474453 15 H 3.143110 3.845291 2.243232 3.075766 2.694622 16 H 3.318238 2.201207 3.925361 5.185272 5.316337 17 H 4.250881 2.136523 3.003685 5.530944 5.696732 18 H 3.364705 2.226288 2.215660 2.975072 4.079027 19 H 2.340315 3.330498 3.515608 3.990009 3.550800 20 H 2.219418 2.977382 3.698319 2.257909 3.379397 21 H 1.089623 3.213007 4.300258 3.369471 3.388843 22 H 4.430695 1.125375 3.005849 5.319022 5.999711 23 H 3.116021 1.119894 3.420342 4.258428 5.015894 24 H 4.272268 3.481477 1.118119 3.469643 3.987504 25 H 4.753893 2.802347 1.126097 4.770140 5.185371 11 12 13 14 15 11 C 0.000000 12 O 1.220668 0.000000 13 O 3.395282 4.441006 0.000000 14 H 4.267208 4.622943 5.335053 0.000000 15 H 2.757084 3.262133 3.753930 1.818795 0.000000 16 H 4.334004 4.802109 6.246882 3.922001 4.248966 17 H 5.018546 5.518339 6.405799 2.798357 3.814517 18 H 4.292391 5.437869 3.298437 4.200062 3.660042 19 H 2.500778 2.686937 5.107667 2.837213 2.506796 20 H 3.372854 4.558031 2.935104 5.177081 4.159136 21 H 2.282986 2.944737 4.560113 4.630118 3.816829 22 H 5.583660 6.436193 5.990864 4.128300 4.670490 23 H 4.503985 5.450863 5.066870 4.647121 4.520694 24 H 4.472647 5.349430 3.587500 2.708811 2.394350 25 H 5.219911 5.970307 5.170065 2.162962 3.018758 16 17 18 19 20 16 H 0.000000 17 H 1.819957 0.000000 18 H 4.189536 4.037132 0.000000 19 H 2.391654 2.891080 4.322952 0.000000 20 H 4.170601 4.820489 2.004408 4.127400 0.000000 21 H 2.644229 3.970270 3.883877 2.228349 2.736662 22 H 2.680778 2.165295 2.888750 4.205058 3.936786 23 H 2.396380 3.021026 2.423581 3.714302 2.478778 24 H 4.981922 4.111527 2.460859 4.278999 3.979304 25 H 4.140754 2.771237 2.996151 4.080188 4.646848 21 22 23 24 25 21 H 0.000000 22 H 4.251909 0.000000 23 H 2.869381 1.810507 0.000000 24 H 4.973294 3.979478 4.264699 0.000000 25 H 5.099385 2.885535 3.864797 1.820543 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.085706 0.377601 1.543961 2 6 0 -2.364037 1.081468 -0.454027 3 6 0 -1.685178 -1.315037 -0.159680 4 6 0 -1.253024 1.275900 0.409111 5 6 0 0.735777 -0.649105 -1.218098 6 6 0 0.707620 0.703599 -1.147719 7 6 0 -2.425430 -0.363401 -1.030758 8 6 0 -1.648048 -1.072214 1.247438 9 6 0 1.697632 -1.142258 -0.195507 10 8 0 2.247954 -0.025434 0.476309 11 6 0 1.700067 1.127217 -0.115387 12 8 0 2.108976 2.207971 0.278053 13 8 0 2.112197 -2.231519 0.162068 14 1 0 -1.716490 0.726893 2.409678 15 1 0 -0.019707 0.331732 1.887384 16 1 0 -2.413054 1.822302 -1.291264 17 1 0 -3.310954 1.177826 0.154651 18 1 0 -1.085682 -2.096811 -0.634874 19 1 0 -0.575415 2.111582 0.211869 20 1 0 0.248626 -1.326905 -1.917262 21 1 0 0.153353 1.404216 -1.771579 22 1 0 -3.524125 -0.605854 -1.054294 23 1 0 -2.048063 -0.409458 -2.084151 24 1 0 -1.048327 -1.829063 1.811090 25 1 0 -2.691223 -1.057229 1.671298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1794813 0.7002714 0.5734052 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.7291924802 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003052 0.002588 -0.000283 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.217030424000E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0000 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 0.002176438 -0.006194397 -0.005015156 2 6 0.020717756 -0.001453870 -0.008288787 3 6 0.011051136 -0.018030889 -0.032329486 4 6 -0.019879386 0.000651624 0.016814618 5 6 0.001642770 0.010048596 0.000501707 6 6 0.001551717 -0.005940616 -0.001706103 7 6 -0.010615089 0.026076528 0.017758068 8 6 0.000884451 -0.004437946 0.005424186 9 6 -0.004597439 0.001660634 0.002677388 10 8 -0.000152708 -0.000941809 -0.001653203 11 6 0.000240015 -0.005103317 0.001219240 12 8 0.000968058 0.003535162 0.000339646 13 8 0.002179556 -0.000137427 -0.000870382 14 1 -0.001064212 0.000495418 -0.000131163 15 1 0.000348518 -0.000349384 -0.000984163 16 1 -0.000652572 0.000206250 -0.000839017 17 1 0.002371512 -0.000732180 -0.001656777 18 1 0.001755661 0.002066610 0.003068117 19 1 -0.003989919 -0.000362829 0.005447828 20 1 -0.000307078 -0.000724954 -0.001641435 21 1 -0.001559143 -0.001477350 -0.000504670 22 1 -0.001522629 0.001773919 0.000191456 23 1 -0.000739934 -0.000525764 0.001382281 24 1 -0.000846862 -0.000784807 0.000124732 25 1 0.000039381 0.000682799 0.000671074 ------------------------------------------------------------------- Cartesian Forces: Max 0.032329486 RMS 0.007498240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027984629 RMS 0.003341749 Search for a saddle point. Step number 19 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03575 -0.00317 0.00164 0.00441 0.00819 Eigenvalues --- 0.00993 0.01363 0.01513 0.01700 0.01935 Eigenvalues --- 0.02299 0.02457 0.02589 0.02860 0.03045 Eigenvalues --- 0.03263 0.03484 0.03605 0.03698 0.03728 Eigenvalues --- 0.03827 0.03905 0.03969 0.04173 0.04341 Eigenvalues --- 0.04740 0.05025 0.05257 0.06380 0.06729 Eigenvalues --- 0.07006 0.07314 0.07785 0.08219 0.08260 Eigenvalues --- 0.08656 0.09424 0.09646 0.11548 0.11886 Eigenvalues --- 0.12122 0.13213 0.15751 0.19616 0.23250 Eigenvalues --- 0.26507 0.27147 0.29464 0.31095 0.34812 Eigenvalues --- 0.35539 0.36606 0.37699 0.37792 0.38069 Eigenvalues --- 0.38145 0.38340 0.38560 0.39341 0.40758 Eigenvalues --- 0.41743 0.42144 0.42522 0.44557 0.49779 Eigenvalues --- 0.66654 0.94140 1.28869 1.30547 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D80 1 0.61422 0.60586 0.15812 -0.14237 -0.12093 D93 D86 D75 A15 D53 1 -0.11530 0.10331 0.09378 -0.09000 0.08786 RFO step: Lambda0=3.290106124D-08 Lambda=-1.01916073D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.09278905 RMS(Int)= 0.00480819 Iteration 2 RMS(Cart)= 0.00595521 RMS(Int)= 0.00129952 Iteration 3 RMS(Cart)= 0.00002336 RMS(Int)= 0.00129930 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00129930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75331 -0.01063 0.00000 -0.02058 -0.02116 2.73215 R2 2.99157 0.00056 0.00000 -0.02172 -0.02295 2.96863 R3 2.12908 -0.00087 0.00000 0.00080 0.00080 2.12988 R4 2.11818 -0.00065 0.00000 0.00224 0.00224 2.12042 R5 2.68392 0.02233 0.00000 0.10097 0.10125 2.78517 R6 2.94218 0.00844 0.00000 0.01813 0.01805 2.96023 R7 2.11464 0.00050 0.00000 -0.00279 -0.00279 2.11185 R8 2.13499 0.00120 0.00000 -0.00347 -0.00347 2.13152 R9 5.14920 0.00058 0.00000 0.00283 0.00385 5.15305 R10 2.81078 -0.02798 0.00000 -0.14307 -0.14338 2.66739 R11 2.69928 0.00860 0.00000 0.03052 0.03044 2.72972 R12 2.06696 -0.00067 0.00000 0.00052 0.00052 2.06749 R13 4.85309 0.00044 0.00000 -0.02538 -0.02585 4.82724 R14 2.06700 0.00168 0.00000 0.00581 0.00581 2.07282 R15 2.56025 0.00756 0.00000 0.02573 0.02611 2.58636 R16 2.81186 0.00182 0.00000 0.00321 0.00307 2.81492 R17 2.05760 0.00042 0.00000 -0.00364 -0.00364 2.05395 R18 2.82203 0.00034 0.00000 -0.02121 -0.02149 2.80055 R19 2.05909 0.00045 0.00000 -0.00006 -0.00006 2.05903 R20 2.12665 -0.00113 0.00000 0.00683 0.00683 2.13348 R21 2.11629 -0.00108 0.00000 0.00153 0.00153 2.11782 R22 2.11294 -0.00001 0.00000 0.00052 0.00052 2.11345 R23 2.12802 0.00026 0.00000 -0.00080 -0.00080 2.12722 R24 2.67347 0.00090 0.00000 -0.01130 -0.01071 2.66276 R25 2.30377 -0.00112 0.00000 0.00073 0.00073 2.30450 R26 2.65833 0.00058 0.00000 0.00829 0.00880 2.66713 R27 2.30673 -0.00339 0.00000 -0.00142 -0.00142 2.30531 A1 1.95839 -0.00016 0.00000 0.02135 0.02019 1.97857 A2 1.92097 0.00116 0.00000 0.00627 0.00632 1.92730 A3 1.95313 -0.00123 0.00000 -0.02247 -0.02215 1.93098 A4 1.80182 -0.00037 0.00000 0.00079 0.00129 1.80311 A5 1.93664 0.00076 0.00000 0.00669 0.00688 1.94352 A6 1.88569 -0.00006 0.00000 -0.01174 -0.01196 1.87374 A7 1.96385 -0.00530 0.00000 -0.01160 -0.01701 1.94684 A8 1.98049 0.00187 0.00000 -0.01166 -0.00992 1.97057 A9 1.89288 0.00228 0.00000 0.00903 0.01032 1.90320 A10 1.91294 0.00170 0.00000 0.00514 0.00583 1.91877 A11 1.81901 0.00073 0.00000 0.01308 0.01566 1.83467 A12 1.88590 -0.00124 0.00000 -0.00140 -0.00226 1.88364 A13 1.62916 0.00481 0.00000 0.04315 0.04030 1.66946 A14 1.89442 -0.00330 0.00000 0.01756 0.01843 1.91286 A15 1.06895 -0.00011 0.00000 -0.03384 -0.03235 1.03661 A16 2.07269 -0.00039 0.00000 -0.00391 -0.00464 2.06805 A17 2.06648 0.00195 0.00000 0.03149 0.03145 2.09794 A18 2.13558 -0.00140 0.00000 -0.02426 -0.02386 2.11171 A19 2.07007 -0.00337 0.00000 0.00230 0.00228 2.07235 A20 1.82049 0.00217 0.00000 0.01438 0.01552 1.83602 A21 2.14166 -0.00145 0.00000 -0.08855 -0.09279 2.04887 A22 1.77041 -0.00086 0.00000 -0.03390 -0.03663 1.73379 A23 2.07100 0.00483 0.00000 0.08410 0.08592 2.15692 A24 1.14614 -0.00022 0.00000 0.08602 0.09106 1.23720 A25 1.77764 -0.00104 0.00000 -0.01117 -0.01298 1.76465 A26 1.79916 0.00180 0.00000 -0.02863 -0.02760 1.77157 A27 1.26587 -0.00011 0.00000 0.04086 0.04157 1.30744 A28 1.88456 -0.00139 0.00000 -0.00446 -0.00442 1.88014 A29 2.27258 0.00075 0.00000 -0.01220 -0.01309 2.25950 A30 2.12256 0.00063 0.00000 0.01608 0.01690 2.13946 A31 1.84404 -0.00023 0.00000 0.02456 0.02247 1.86651 A32 1.59589 -0.00206 0.00000 -0.00078 0.00002 1.59591 A33 1.38518 0.00173 0.00000 -0.03809 -0.03715 1.34803 A34 1.88107 0.00014 0.00000 -0.00034 -0.00012 1.88095 A35 2.24313 0.00041 0.00000 0.01857 0.01791 2.26104 A36 2.15490 -0.00053 0.00000 -0.01661 -0.01632 2.13858 A37 1.93605 0.00502 0.00000 0.04575 0.04117 1.97722 A38 1.81953 -0.00159 0.00000 -0.02008 -0.01755 1.80198 A39 1.95337 -0.00056 0.00000 -0.02092 -0.02100 1.93237 A40 1.93938 -0.00146 0.00000 -0.00894 -0.00753 1.93184 A41 1.93569 -0.00262 0.00000 0.00309 0.00464 1.94033 A42 1.87596 0.00115 0.00000 -0.00208 -0.00315 1.87280 A43 1.92777 0.00256 0.00000 -0.00359 -0.00449 1.92328 A44 1.91236 -0.00249 0.00000 -0.00178 -0.00144 1.91093 A45 1.81973 0.00042 0.00000 0.01749 0.01772 1.83746 A46 1.97738 -0.00007 0.00000 0.00361 0.00385 1.98123 A47 1.92727 -0.00073 0.00000 -0.01220 -0.01195 1.91532 A48 1.89245 0.00028 0.00000 -0.00245 -0.00262 1.88983 A49 1.89248 -0.00042 0.00000 -0.00105 -0.00160 1.89088 A50 2.37103 -0.00185 0.00000 -0.03663 -0.03664 2.33439 A51 2.01948 0.00228 0.00000 0.03836 0.03831 2.05779 A52 1.87088 0.00230 0.00000 0.00491 0.00538 1.87626 A53 1.89354 -0.00058 0.00000 0.00236 0.00177 1.89531 A54 2.34143 0.00171 0.00000 0.04348 0.04371 2.38514 A55 2.04814 -0.00113 0.00000 -0.04603 -0.04576 2.00238 D1 0.53786 -0.00076 0.00000 -0.00161 -0.00364 0.53422 D2 -1.41428 0.00047 0.00000 0.02942 0.03005 -1.38424 D3 -2.63651 -0.00050 0.00000 -0.07800 -0.07470 -2.71121 D4 -1.45802 -0.00092 0.00000 -0.01894 -0.02139 -1.47941 D5 2.87302 0.00031 0.00000 0.01209 0.01230 2.88532 D6 1.65079 -0.00066 0.00000 -0.09532 -0.09245 1.55834 D7 2.72816 -0.00084 0.00000 0.00637 0.00368 2.73184 D8 0.77602 0.00040 0.00000 0.03740 0.03736 0.81338 D9 -0.44621 -0.00057 0.00000 -0.07002 -0.06739 -0.51360 D10 0.40424 -0.00086 0.00000 -0.05392 -0.05404 0.35020 D11 2.59442 -0.00092 0.00000 -0.05310 -0.05328 2.54114 D12 -1.66620 -0.00150 0.00000 -0.04766 -0.04771 -1.71390 D13 2.47192 0.00022 0.00000 -0.03557 -0.03554 2.43638 D14 -1.62108 0.00016 0.00000 -0.03475 -0.03479 -1.65587 D15 0.40149 -0.00042 0.00000 -0.02932 -0.02921 0.37228 D16 -1.79506 0.00029 0.00000 -0.04579 -0.04567 -1.84072 D17 0.39513 0.00023 0.00000 -0.04497 -0.04491 0.35022 D18 2.41770 -0.00035 0.00000 -0.03953 -0.03934 2.37836 D19 -0.96394 0.00027 0.00000 0.12401 0.12158 -0.84235 D20 1.01565 0.00081 0.00000 0.11958 0.11682 1.13247 D21 2.20908 0.00014 0.00000 0.20049 0.20085 2.40994 D22 3.13458 0.00080 0.00000 0.13604 0.13524 -3.01337 D23 -1.16902 0.00134 0.00000 0.13162 0.13047 -1.03854 D24 0.02442 0.00066 0.00000 0.21252 0.21451 0.23893 D25 1.03890 -0.00041 0.00000 0.13897 0.13731 1.17621 D26 3.01849 0.00013 0.00000 0.13455 0.13254 -3.13215 D27 -2.07126 -0.00055 0.00000 0.21545 0.21658 -1.85468 D28 0.40076 -0.00051 0.00000 -0.17164 -0.17194 0.22882 D29 2.48953 -0.00061 0.00000 -0.17064 -0.17046 2.31906 D30 -1.77132 -0.00043 0.00000 -0.19453 -0.19327 -1.96460 D31 2.62185 -0.00072 0.00000 -0.19186 -0.19322 2.42863 D32 -1.57257 -0.00082 0.00000 -0.19085 -0.19174 -1.76431 D33 0.44976 -0.00065 0.00000 -0.21475 -0.21455 0.23521 D34 -1.64645 -0.00101 0.00000 -0.18442 -0.18492 -1.83137 D35 0.44232 -0.00111 0.00000 -0.18342 -0.18344 0.25888 D36 2.46466 -0.00094 0.00000 -0.20731 -0.20625 2.25841 D37 0.86908 0.00231 0.00000 0.09893 0.09781 0.96689 D38 2.82162 0.00104 0.00000 0.08126 0.08065 2.90227 D39 -1.37749 0.00128 0.00000 0.10842 0.10756 -1.26993 D40 -1.25784 0.00157 0.00000 0.07972 0.07865 -1.17919 D41 0.69470 0.00030 0.00000 0.06205 0.06149 0.75619 D42 2.77878 0.00054 0.00000 0.08921 0.08840 2.86718 D43 2.97668 0.00172 0.00000 0.11846 0.11819 3.09486 D44 -1.35397 0.00045 0.00000 0.10078 0.10102 -1.25294 D45 0.73011 0.00069 0.00000 0.12795 0.12794 0.85805 D46 -1.42140 -0.00063 0.00000 0.08314 0.08533 -1.33607 D47 2.84623 -0.00085 0.00000 0.08540 0.08653 2.93276 D48 0.76069 0.00040 0.00000 0.09186 0.09239 0.85308 D49 0.55593 -0.00165 0.00000 0.12955 0.13132 0.68725 D50 -1.45963 -0.00186 0.00000 0.13180 0.13252 -1.32711 D51 2.73802 -0.00061 0.00000 0.13826 0.13838 2.87640 D52 -2.44979 -0.00287 0.00000 0.10499 0.10669 -2.34310 D53 1.81784 -0.00308 0.00000 0.10724 0.10790 1.92574 D54 -0.26770 -0.00184 0.00000 0.11370 0.11376 -0.15394 D55 0.86264 0.00045 0.00000 0.03074 0.02925 0.89189 D56 -1.29029 0.00181 0.00000 0.03317 0.03174 -1.25855 D57 2.86630 0.00203 0.00000 0.04280 0.04120 2.90750 D58 -0.96523 -0.00316 0.00000 -0.03244 -0.03121 -0.99644 D59 -3.11816 -0.00180 0.00000 -0.03000 -0.02871 3.13631 D60 1.03843 -0.00158 0.00000 -0.02037 -0.01925 1.01918 D61 2.03484 -0.00161 0.00000 -0.00223 -0.00184 2.03299 D62 -0.11810 -0.00025 0.00000 0.00021 0.00065 -0.11745 D63 -2.24469 -0.00003 0.00000 0.00984 0.01012 -2.23457 D64 0.80873 -0.00019 0.00000 0.07063 0.07051 0.87924 D65 -1.09225 0.00033 0.00000 0.06821 0.06777 -1.02448 D66 3.02991 0.00061 0.00000 0.08139 0.08057 3.11048 D67 -1.35129 0.00305 0.00000 0.07710 0.07789 -1.27340 D68 3.03091 0.00356 0.00000 0.07468 0.07515 3.10606 D69 0.86989 0.00384 0.00000 0.08786 0.08795 0.95784 D70 2.89932 -0.00261 0.00000 -0.02899 -0.02637 2.87296 D71 0.99834 -0.00209 0.00000 -0.03140 -0.02910 0.96923 D72 -1.16269 -0.00181 0.00000 -0.01823 -0.01630 -1.17899 D73 0.24281 0.00296 0.00000 -0.07271 -0.07235 0.17046 D74 1.93110 0.00066 0.00000 -0.06494 -0.06430 1.86680 D75 -1.30611 0.00078 0.00000 -0.04730 -0.04625 -1.35236 D76 -1.64453 0.00186 0.00000 -0.03515 -0.03555 -1.68007 D77 0.04376 -0.00044 0.00000 -0.02738 -0.02750 0.01626 D78 3.08975 -0.00032 0.00000 -0.00974 -0.00945 3.08030 D79 1.58738 0.00198 0.00000 -0.02862 -0.02915 1.55823 D80 -3.00751 -0.00032 0.00000 -0.02085 -0.02111 -3.02862 D81 0.03847 -0.00020 0.00000 -0.00320 -0.00306 0.03541 D82 -1.88149 0.00093 0.00000 0.04789 0.04893 -1.83256 D83 1.28296 0.00029 0.00000 0.00669 0.00787 1.29083 D84 -0.00906 0.00003 0.00000 0.02219 0.02218 0.01312 D85 -3.12780 -0.00060 0.00000 -0.01901 -0.01888 3.13651 D86 3.05156 -0.00005 0.00000 0.01469 0.01456 3.06612 D87 -0.06718 -0.00068 0.00000 -0.02650 -0.02650 -0.09368 D88 1.80173 -0.00018 0.00000 0.04997 0.04819 1.84992 D89 -1.35379 -0.00031 0.00000 0.03223 0.03062 -1.32317 D90 -0.06489 0.00075 0.00000 0.02431 0.02443 -0.04046 D91 3.06278 0.00063 0.00000 0.00657 0.00686 3.06964 D92 -3.11683 0.00058 0.00000 0.00546 0.00570 -3.11113 D93 0.01084 0.00046 0.00000 -0.01229 -0.01187 -0.00103 D94 -0.03172 0.00041 0.00000 -0.00633 -0.00642 -0.03815 D95 3.09220 0.00085 0.00000 0.02452 0.02613 3.11832 D96 0.05790 -0.00063 0.00000 -0.00963 -0.00978 0.04812 D97 -3.07244 -0.00056 0.00000 0.00396 0.00277 -3.06967 Item Value Threshold Converged? Maximum Force 0.027985 0.000450 NO RMS Force 0.003342 0.000300 NO Maximum Displacement 0.379910 0.001800 NO RMS Displacement 0.092548 0.001200 NO Predicted change in Energy=-9.422352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056720 -0.364467 2.198264 2 6 0 3.279803 -0.936631 0.079720 3 6 0 2.604657 1.409639 0.563174 4 6 0 2.180094 -1.200157 1.024932 5 6 0 0.199617 0.795673 -0.565840 6 6 0 0.198463 -0.568731 -0.458220 7 6 0 3.371914 0.583711 -0.286274 8 6 0 2.569725 1.103365 1.974406 9 6 0 -0.750284 1.331404 0.448837 10 8 0 -1.293735 0.245810 1.164121 11 6 0 -0.764020 -0.937644 0.606585 12 8 0 -1.211177 -1.969307 1.079783 13 8 0 -1.104410 2.455605 0.761769 14 1 0 2.719397 -0.747624 3.025529 15 1 0 1.002357 -0.374751 2.582027 16 1 0 3.208562 -1.549295 -0.852195 17 1 0 4.261244 -1.178742 0.580151 18 1 0 1.970598 2.195118 0.141307 19 1 0 1.503582 -2.059797 0.944236 20 1 0 0.699423 1.430841 -1.292557 21 1 0 0.721300 -1.312468 -1.058807 22 1 0 4.472356 0.810284 -0.175326 23 1 0 3.104235 0.749482 -1.361839 24 1 0 1.942472 1.812672 2.569584 25 1 0 3.614581 1.119479 2.392925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.512277 0.000000 3 C 2.474107 2.488881 0.000000 4 C 1.445790 1.473849 2.684121 0.000000 5 C 3.526334 3.592377 2.726875 3.230508 0.000000 6 C 3.248345 3.149505 3.278255 2.554466 1.368642 7 C 2.966767 1.566485 1.411525 2.514334 3.191638 8 C 1.570929 2.873261 1.444506 2.521810 3.487827 9 C 3.716954 4.639163 3.357800 3.915074 1.489594 10 O 3.559134 4.846786 4.112553 3.765326 2.350577 11 C 3.289156 4.078001 4.106045 2.985253 2.303816 12 O 3.808629 4.715447 5.122962 3.477832 3.513336 13 O 4.473150 5.585139 3.858842 4.921566 2.493673 14 H 1.127083 3.004592 3.275689 2.120854 4.650698 15 H 1.122079 3.429871 3.134833 2.119648 3.453021 16 H 3.469274 1.117541 3.335155 2.168698 3.825523 17 H 2.853290 1.127952 3.073155 2.128256 4.659230 18 H 3.284808 3.394947 1.094066 3.514623 2.365350 19 H 2.180067 2.272411 3.659858 1.096887 3.483442 20 H 4.153459 3.761174 2.659719 3.805955 1.086905 21 H 3.645622 2.825497 3.686152 2.546107 2.226977 22 H 3.584587 2.130479 2.095926 3.276729 4.290573 23 H 3.874598 2.225285 2.095486 3.217422 3.012068 24 H 2.211530 3.942911 2.150954 3.394047 3.728635 25 H 2.160306 3.112970 2.110007 3.051208 4.530025 6 7 8 9 10 6 C 0.000000 7 C 3.380602 0.000000 8 C 3.786351 2.454429 0.000000 9 C 2.309413 4.253463 3.660850 0.000000 10 O 2.349919 4.897560 4.039589 1.409072 0.000000 11 C 1.481985 4.496406 4.141317 2.274567 1.411385 12 O 2.512797 5.421137 4.953471 3.391933 2.218259 13 O 3.511760 4.963855 4.098574 1.219491 2.254090 14 H 4.303906 3.628535 2.133875 4.795872 4.533980 15 H 3.150710 3.841953 2.238453 3.245492 2.769042 16 H 3.190207 2.212841 3.928663 5.065924 5.249630 17 H 4.237513 2.155885 3.164363 5.606558 5.764387 18 H 3.337477 2.177876 2.216107 2.871197 3.937234 19 H 2.427652 3.463084 3.493352 4.101900 3.631688 20 H 2.223819 2.978664 3.778666 2.268037 3.378201 21 H 1.089591 3.349336 4.295730 3.380623 3.380829 22 H 4.499763 1.128990 2.885697 5.285557 5.946473 23 H 3.316282 1.120702 3.397273 4.298197 5.096695 24 H 4.228503 3.421925 1.118392 3.461231 3.860494 25 H 4.759090 2.742999 1.125674 4.782933 5.134669 11 12 13 14 15 11 C 0.000000 12 O 1.219915 0.000000 13 O 3.413808 4.437609 0.000000 14 H 4.245184 4.552784 5.477845 0.000000 15 H 2.709116 3.114334 3.970230 1.812168 0.000000 16 H 4.275929 4.841802 6.102937 3.989825 4.247444 17 H 5.031114 5.551758 6.483187 2.922846 3.908229 18 H 4.184354 5.324177 3.147777 4.187978 3.674076 19 H 2.552500 2.719646 5.217641 2.744410 2.402700 20 H 3.370183 4.565019 2.919625 5.241362 4.285364 21 H 2.262785 2.956260 4.565751 4.581838 3.770143 22 H 5.575506 6.450114 5.889444 3.968049 4.587831 23 H 4.656661 5.654742 5.013308 4.651712 4.608240 24 H 4.329285 5.144742 3.600701 2.714150 2.380922 25 H 5.157026 5.878170 5.168635 2.165090 3.015327 16 17 18 19 20 16 H 0.000000 17 H 1.815782 0.000000 18 H 4.066969 4.101533 0.000000 19 H 2.528781 2.917793 4.355124 0.000000 20 H 3.920576 4.796200 2.063001 4.223088 0.000000 21 H 2.507040 3.903239 3.912055 2.276542 2.753337 22 H 2.760967 2.138115 2.876946 4.278365 3.983506 23 H 2.356904 2.971203 2.373699 3.971413 2.500434 24 H 4.961288 4.275875 2.458370 4.222606 4.075181 25 H 4.221139 2.997689 2.988221 4.082011 4.709339 21 22 23 24 25 21 H 0.000000 22 H 4.399663 0.000000 23 H 3.165730 1.811978 0.000000 24 H 4.941961 3.865181 4.235110 0.000000 25 H 5.118583 2.725306 3.807310 1.818702 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.126065 0.566599 1.495396 2 6 0 -2.379431 0.968759 -0.644435 3 6 0 -1.625609 -1.320735 -0.024352 4 6 0 -1.283367 1.324665 0.274372 5 6 0 0.751588 -0.700069 -1.207381 6 6 0 0.709043 0.667694 -1.183019 7 6 0 -2.424236 -0.573271 -0.916482 8 6 0 -1.592412 -0.927863 1.365305 9 6 0 1.724295 -1.142077 -0.169422 10 8 0 2.236356 0.002053 0.474196 11 6 0 1.665230 1.131642 -0.150188 12 8 0 2.081389 2.204092 0.255835 13 8 0 2.116576 -2.233125 0.208582 14 1 0 -1.796001 0.978125 2.302953 15 1 0 -0.070372 0.634115 1.869580 16 1 0 -2.333570 1.525320 -1.612440 17 1 0 -3.365283 1.209388 -0.152023 18 1 0 -0.968839 -2.109779 -0.402564 19 1 0 -0.635621 2.199024 0.136225 20 1 0 0.268448 -1.394146 -1.890167 21 1 0 0.158826 1.356204 -1.823661 22 1 0 -3.516070 -0.827819 -0.783363 23 1 0 -2.157593 -0.795766 -1.982020 24 1 0 -0.938985 -1.579006 1.997639 25 1 0 -2.633734 -0.951881 1.792172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1749989 0.7028242 0.5760067 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.7837977519 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999319 0.036385 0.000501 -0.006109 Ang= 4.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.271494946310E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 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 0.003754233 0.001356102 0.003088335 2 6 -0.019243418 -0.010154665 0.019679069 3 6 -0.021863444 0.016681518 0.017514448 4 6 0.015180767 0.001852742 -0.014580355 5 6 0.001217259 -0.008692012 0.000356194 6 6 0.007690314 0.005634899 -0.001509178 7 6 0.020809977 -0.013977797 -0.021735019 8 6 -0.001158304 -0.000445361 0.000759373 9 6 0.003803769 0.001675556 -0.000090627 10 8 -0.001764886 0.006162504 -0.000505946 11 6 -0.007856217 -0.001269991 0.005925149 12 8 0.003726642 -0.002685381 -0.001534482 13 8 -0.001767440 -0.002397137 0.001521409 14 1 -0.000265112 -0.000275157 0.000394400 15 1 -0.000335845 0.001034230 0.000183299 16 1 -0.001785267 -0.000207613 0.000926079 17 1 -0.001447502 0.000525812 -0.000762060 18 1 0.000050888 0.004036515 0.002901968 19 1 0.001902586 0.001329959 -0.006011508 20 1 -0.000169105 0.000249920 -0.001656248 21 1 -0.001135727 0.000399288 -0.001728203 22 1 0.000791316 0.000953913 -0.001300761 23 1 0.000537368 -0.001966235 -0.001861355 24 1 -0.000540885 -0.000445438 -0.000863636 25 1 -0.000131967 0.000623830 0.000889654 ------------------------------------------------------------------- Cartesian Forces: Max 0.021863444 RMS 0.007262722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030687499 RMS 0.003434164 Search for a saddle point. Step number 20 out of a maximum of 150 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 --- -0.03596 -0.00641 0.00179 0.00442 0.00814 Eigenvalues --- 0.00997 0.01373 0.01507 0.01708 0.01940 Eigenvalues --- 0.02298 0.02460 0.02614 0.02957 0.03140 Eigenvalues --- 0.03369 0.03509 0.03644 0.03710 0.03741 Eigenvalues --- 0.03834 0.03937 0.03977 0.04220 0.04343 Eigenvalues --- 0.04807 0.05016 0.05293 0.06393 0.06734 Eigenvalues --- 0.07031 0.07343 0.07774 0.08244 0.08404 Eigenvalues --- 0.08654 0.09420 0.09655 0.11570 0.11890 Eigenvalues --- 0.12101 0.13317 0.16100 0.19683 0.23359 Eigenvalues --- 0.27176 0.27390 0.29519 0.32495 0.35091 Eigenvalues --- 0.35693 0.36635 0.37700 0.37792 0.38070 Eigenvalues --- 0.38147 0.38341 0.38618 0.39381 0.40776 Eigenvalues --- 0.41760 0.42201 0.42815 0.44649 0.49828 Eigenvalues --- 0.66673 0.94486 1.28872 1.30551 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D80 1 -0.61162 -0.60792 -0.15910 0.13997 0.11748 D93 D86 D75 A15 D53 1 0.11165 -0.10320 -0.10114 0.08744 -0.07794 RFO step: Lambda0=2.445656629D-04 Lambda=-1.14591524D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.06178072 RMS(Int)= 0.00271507 Iteration 2 RMS(Cart)= 0.00302952 RMS(Int)= 0.00087362 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00087361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73215 0.00575 0.00000 -0.00687 -0.00671 2.72543 R2 2.96863 -0.00046 0.00000 -0.01646 -0.01602 2.95261 R3 2.12988 0.00023 0.00000 0.00036 0.00036 2.13024 R4 2.12042 0.00037 0.00000 0.00211 0.00211 2.12253 R5 2.78517 -0.02267 0.00000 -0.10717 -0.10696 2.67821 R6 2.96023 0.00433 0.00000 0.01483 0.01591 2.97614 R7 2.11185 -0.00054 0.00000 0.00848 0.00848 2.12033 R8 2.13152 -0.00171 0.00000 0.00070 0.00070 2.13223 R9 5.15305 -0.00210 0.00000 0.10742 0.10699 5.26003 R10 2.66739 0.03069 0.00000 0.10707 0.10773 2.77512 R11 2.72972 -0.00001 0.00000 0.01153 0.01175 2.74147 R12 2.06749 0.00175 0.00000 -0.00142 -0.00142 2.06607 R13 4.82724 -0.00123 0.00000 0.02168 0.02134 4.84858 R14 2.07282 -0.00177 0.00000 0.00043 0.00043 2.07325 R15 2.58636 -0.00479 0.00000 -0.01763 -0.01949 2.56687 R16 2.81492 0.00138 0.00000 -0.01382 -0.01386 2.80106 R17 2.05395 0.00118 0.00000 0.00226 0.00226 2.05621 R18 2.80055 0.00579 0.00000 0.03781 0.03767 2.83822 R19 2.05903 0.00014 0.00000 -0.00021 -0.00021 2.05882 R20 2.13348 0.00083 0.00000 -0.00617 -0.00617 2.12731 R21 2.11782 0.00137 0.00000 -0.00502 -0.00502 2.11280 R22 2.11345 -0.00044 0.00000 0.00106 0.00106 2.11452 R23 2.12722 0.00022 0.00000 0.00048 0.00048 2.12769 R24 2.66276 -0.00157 0.00000 0.01147 0.01172 2.67448 R25 2.30450 -0.00131 0.00000 -0.00107 -0.00107 2.30343 R26 2.66713 0.00273 0.00000 -0.00841 -0.00821 2.65893 R27 2.30531 0.00031 0.00000 -0.00124 -0.00124 2.30406 A1 1.97857 0.00169 0.00000 -0.00886 -0.00977 1.96880 A2 1.92730 -0.00091 0.00000 0.00140 0.00170 1.92899 A3 1.93098 0.00056 0.00000 0.00792 0.00811 1.93909 A4 1.80311 0.00077 0.00000 0.01795 0.01873 1.82184 A5 1.94352 -0.00233 0.00000 -0.00860 -0.00874 1.93478 A6 1.87374 0.00014 0.00000 -0.00949 -0.00961 1.86413 A7 1.94684 0.00711 0.00000 0.05756 0.05570 2.00254 A8 1.97057 -0.00327 0.00000 -0.03422 -0.03335 1.93722 A9 1.90320 -0.00158 0.00000 0.02317 0.02321 1.92641 A10 1.91877 -0.00255 0.00000 -0.02693 -0.02453 1.89424 A11 1.83467 -0.00119 0.00000 -0.01116 -0.01370 1.82096 A12 1.88364 0.00146 0.00000 -0.00814 -0.00844 1.87520 A13 1.66946 -0.00233 0.00000 -0.01742 -0.01664 1.65283 A14 1.91286 0.00088 0.00000 0.01309 0.01387 1.92673 A15 1.03661 0.00191 0.00000 0.01593 0.01722 1.05383 A16 2.06805 -0.00133 0.00000 -0.01027 -0.01188 2.05617 A17 2.09794 0.00166 0.00000 0.06793 0.06955 2.16749 A18 2.11171 -0.00038 0.00000 -0.05813 -0.05821 2.05351 A19 2.07235 0.00317 0.00000 0.03860 0.03752 2.10986 A20 1.83602 -0.00213 0.00000 0.03675 0.03774 1.87376 A21 2.04887 0.00144 0.00000 0.01412 0.01447 2.06334 A22 1.73379 0.00155 0.00000 -0.04118 -0.04162 1.69216 A23 2.15692 -0.00463 0.00000 -0.05301 -0.05226 2.10466 A24 1.23720 -0.00067 0.00000 -0.00512 -0.00687 1.23033 A25 1.76465 0.00075 0.00000 -0.01340 -0.01463 1.75002 A26 1.77157 -0.00234 0.00000 -0.04416 -0.04338 1.72819 A27 1.30744 0.00106 0.00000 0.02443 0.02464 1.33208 A28 1.88014 0.00097 0.00000 0.00177 0.00184 1.88198 A29 2.25950 -0.00045 0.00000 0.01036 0.00948 2.26898 A30 2.13946 -0.00052 0.00000 -0.00942 -0.00906 2.13040 A31 1.86651 0.00125 0.00000 0.01721 0.01691 1.88341 A32 1.59591 -0.00043 0.00000 -0.01298 -0.01294 1.58298 A33 1.34803 -0.00029 0.00000 -0.02488 -0.02444 1.32359 A34 1.88095 -0.00034 0.00000 0.00251 0.00318 1.88413 A35 2.26104 0.00034 0.00000 -0.00076 -0.00161 2.25943 A36 2.13858 -0.00004 0.00000 0.00004 -0.00009 2.13848 A37 1.97722 -0.00899 0.00000 -0.05384 -0.05565 1.92158 A38 1.80198 0.00398 0.00000 0.03700 0.03597 1.83795 A39 1.93237 0.00075 0.00000 -0.00494 -0.00293 1.92944 A40 1.93184 0.00229 0.00000 -0.00584 -0.00512 1.92672 A41 1.94033 0.00418 0.00000 0.02742 0.02759 1.96792 A42 1.87280 -0.00194 0.00000 0.00290 0.00251 1.87531 A43 1.92328 -0.00146 0.00000 0.02075 0.01919 1.94246 A44 1.91093 0.00144 0.00000 -0.00216 -0.00192 1.90901 A45 1.83746 -0.00050 0.00000 0.00060 0.00135 1.83880 A46 1.98123 -0.00072 0.00000 -0.02070 -0.02016 1.96107 A47 1.91532 0.00155 0.00000 0.00274 0.00292 1.91824 A48 1.88983 -0.00026 0.00000 0.00002 -0.00026 1.88957 A49 1.89088 0.00145 0.00000 0.00760 0.00732 1.89820 A50 2.33439 0.00279 0.00000 0.04379 0.04390 2.37829 A51 2.05779 -0.00423 0.00000 -0.05121 -0.05111 2.00669 A52 1.87626 -0.00117 0.00000 -0.00102 -0.00100 1.87525 A53 1.89531 -0.00090 0.00000 -0.01009 -0.01068 1.88463 A54 2.38514 -0.00473 0.00000 -0.06511 -0.06510 2.32004 A55 2.00238 0.00563 0.00000 0.07612 0.07610 2.07848 D1 0.53422 0.00240 0.00000 0.02074 0.02183 0.55605 D2 -1.38424 0.00038 0.00000 0.02794 0.02812 -1.35612 D3 -2.71121 0.00191 0.00000 0.01448 0.01567 -2.69554 D4 -1.47941 0.00099 0.00000 0.00282 0.00334 -1.47607 D5 2.88532 -0.00103 0.00000 0.01002 0.00963 2.89495 D6 1.55834 0.00050 0.00000 -0.00343 -0.00282 1.55552 D7 2.73184 0.00104 0.00000 0.00872 0.00907 2.74091 D8 0.81338 -0.00098 0.00000 0.01592 0.01536 0.82874 D9 -0.51360 0.00055 0.00000 0.00246 0.00291 -0.51069 D10 0.35020 0.00094 0.00000 -0.05033 -0.05049 0.29971 D11 2.54114 0.00001 0.00000 -0.06375 -0.06420 2.47694 D12 -1.71390 0.00013 0.00000 -0.06444 -0.06470 -1.77861 D13 2.43638 0.00119 0.00000 -0.04191 -0.04176 2.39462 D14 -1.65587 0.00027 0.00000 -0.05532 -0.05547 -1.71133 D15 0.37228 0.00039 0.00000 -0.05602 -0.05597 0.31630 D16 -1.84072 0.00074 0.00000 -0.04702 -0.04676 -1.88749 D17 0.35022 -0.00018 0.00000 -0.06044 -0.06047 0.28974 D18 2.37836 -0.00006 0.00000 -0.06114 -0.06098 2.31738 D19 -0.84235 -0.00136 0.00000 0.06059 0.06258 -0.77978 D20 1.13247 -0.00159 0.00000 0.09367 0.09550 1.22797 D21 2.40994 -0.00126 0.00000 0.06253 0.06449 2.47443 D22 -3.01337 -0.00103 0.00000 0.07763 0.07847 -2.93490 D23 -1.03854 -0.00126 0.00000 0.11071 0.11139 -0.92715 D24 0.23893 -0.00093 0.00000 0.07958 0.08038 0.31930 D25 1.17621 0.00031 0.00000 0.09395 0.09493 1.27114 D26 -3.13215 0.00008 0.00000 0.12703 0.12786 -3.00430 D27 -1.85468 0.00041 0.00000 0.09590 0.09684 -1.75784 D28 0.22882 -0.00009 0.00000 -0.11565 -0.11501 0.11381 D29 2.31906 0.00052 0.00000 -0.12721 -0.12827 2.19079 D30 -1.96460 0.00069 0.00000 -0.10663 -0.10743 -2.07203 D31 2.42863 -0.00103 0.00000 -0.13813 -0.13691 2.29171 D32 -1.76431 -0.00042 0.00000 -0.14969 -0.15018 -1.91449 D33 0.23521 -0.00025 0.00000 -0.12911 -0.12934 0.10587 D34 -1.83137 -0.00118 0.00000 -0.16642 -0.16474 -1.99611 D35 0.25888 -0.00056 0.00000 -0.17798 -0.17801 0.08087 D36 2.25841 -0.00040 0.00000 -0.15739 -0.15717 2.10124 D37 0.96689 -0.00203 0.00000 0.05593 0.05395 1.02083 D38 2.90227 -0.00145 0.00000 0.04118 0.04034 2.94261 D39 -1.26993 -0.00145 0.00000 0.04175 0.04064 -1.22929 D40 -1.17919 0.00030 0.00000 0.07135 0.07065 -1.10854 D41 0.75619 0.00088 0.00000 0.05660 0.05704 0.81323 D42 2.86718 0.00087 0.00000 0.05716 0.05734 2.92452 D43 3.09486 0.00095 0.00000 0.14375 0.14254 -3.04578 D44 -1.25294 0.00153 0.00000 0.12900 0.12893 -1.12401 D45 0.85805 0.00152 0.00000 0.12956 0.12924 0.98728 D46 -1.33607 0.00182 0.00000 0.06659 0.06360 -1.27247 D47 2.93276 0.00092 0.00000 0.05752 0.05609 2.98885 D48 0.85308 -0.00085 0.00000 0.03992 0.03815 0.89123 D49 0.68725 0.00086 0.00000 0.06708 0.06518 0.75243 D50 -1.32711 -0.00004 0.00000 0.05802 0.05767 -1.26943 D51 2.87640 -0.00181 0.00000 0.04042 0.03973 2.91613 D52 -2.34310 0.00144 0.00000 0.07568 0.07462 -2.26847 D53 1.92574 0.00054 0.00000 0.06661 0.06711 1.99285 D54 -0.15394 -0.00123 0.00000 0.04901 0.04917 -0.10477 D55 0.89189 -0.00068 0.00000 0.00301 0.00278 0.89466 D56 -1.25855 -0.00092 0.00000 0.00506 0.00553 -1.25302 D57 2.90750 -0.00122 0.00000 0.01721 0.01738 2.92488 D58 -0.99644 0.00240 0.00000 0.02172 0.02093 -0.97551 D59 3.13631 0.00216 0.00000 0.02377 0.02368 -3.12320 D60 1.01918 0.00186 0.00000 0.03592 0.03553 1.05471 D61 2.03299 0.00195 0.00000 0.02144 0.02041 2.05341 D62 -0.11745 0.00170 0.00000 0.02349 0.02317 -0.09428 D63 -2.23457 0.00141 0.00000 0.03564 0.03501 -2.19956 D64 0.87924 -0.00043 0.00000 0.05330 0.05401 0.93325 D65 -1.02448 -0.00009 0.00000 0.05268 0.05286 -0.97162 D66 3.11048 -0.00020 0.00000 0.04643 0.04612 -3.12659 D67 -1.27340 -0.00380 0.00000 0.01480 0.01720 -1.25621 D68 3.10606 -0.00346 0.00000 0.01418 0.01605 3.12211 D69 0.95784 -0.00356 0.00000 0.00792 0.00931 0.96714 D70 2.87296 0.00156 0.00000 0.05818 0.05888 2.93183 D71 0.96923 0.00190 0.00000 0.05756 0.05773 1.02697 D72 -1.17899 0.00180 0.00000 0.05130 0.05099 -1.12800 D73 0.17046 -0.00143 0.00000 -0.05057 -0.05004 0.12042 D74 1.86680 -0.00157 0.00000 -0.05783 -0.05712 1.80967 D75 -1.35236 -0.00216 0.00000 -0.03142 -0.03093 -1.38328 D76 -1.68007 0.00054 0.00000 0.00228 0.00214 -1.67793 D77 0.01626 0.00040 0.00000 -0.00498 -0.00494 0.01132 D78 3.08030 -0.00019 0.00000 0.02144 0.02125 3.10155 D79 1.55823 0.00052 0.00000 -0.02915 -0.02940 1.52883 D80 -3.02862 0.00039 0.00000 -0.03641 -0.03648 -3.06510 D81 0.03541 -0.00020 0.00000 -0.00999 -0.01028 0.02513 D82 -1.83256 -0.00069 0.00000 0.02699 0.02772 -1.80484 D83 1.29083 0.00003 0.00000 0.03881 0.03944 1.33027 D84 0.01312 -0.00049 0.00000 -0.00431 -0.00413 0.00899 D85 3.13651 0.00024 0.00000 0.00751 0.00760 -3.13908 D86 3.06612 -0.00048 0.00000 0.02576 0.02556 3.09168 D87 -0.09368 0.00024 0.00000 0.03758 0.03729 -0.05639 D88 1.84992 0.00099 0.00000 0.02665 0.02621 1.87613 D89 -1.32317 0.00140 0.00000 0.06885 0.06791 -1.25526 D90 -0.04046 -0.00015 0.00000 0.01259 0.01238 -0.02807 D91 3.06964 0.00027 0.00000 0.05479 0.05409 3.12372 D92 -3.11113 0.00037 0.00000 -0.01151 -0.01151 -3.12263 D93 -0.00103 0.00079 0.00000 0.03069 0.03020 0.02916 D94 -0.03815 0.00038 0.00000 0.01176 0.01156 -0.02659 D95 3.11832 -0.00028 0.00000 0.00107 0.00162 3.11994 D96 0.04812 -0.00021 0.00000 -0.01547 -0.01506 0.03306 D97 -3.06967 -0.00034 0.00000 -0.04487 -0.04741 -3.11708 Item Value Threshold Converged? Maximum Force 0.030687 0.000450 NO RMS Force 0.003434 0.000300 NO Maximum Displacement 0.378845 0.001800 NO RMS Displacement 0.061821 0.001200 NO Predicted change in Energy=-8.507147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094122 -0.378267 2.224034 2 6 0 3.206477 -0.926363 0.067784 3 6 0 2.596188 1.434911 0.595366 4 6 0 2.194747 -1.177739 1.027888 5 6 0 0.187326 0.769605 -0.630428 6 6 0 0.195078 -0.578449 -0.463857 7 6 0 3.416078 0.593881 -0.286130 8 6 0 2.555435 1.098519 2.005962 9 6 0 -0.747106 1.344677 0.366177 10 8 0 -1.288648 0.292492 1.142477 11 6 0 -0.757910 -0.913043 0.647732 12 8 0 -1.107815 -1.966179 1.152767 13 8 0 -1.138120 2.459520 0.666190 14 1 0 2.785497 -0.772636 3.022298 15 1 0 1.054648 -0.413998 2.648046 16 1 0 3.008086 -1.489596 -0.882143 17 1 0 4.210304 -1.263427 0.457446 18 1 0 1.931633 2.228571 0.243500 19 1 0 1.536397 -2.049882 0.929899 20 1 0 0.691828 1.385667 -1.371985 21 1 0 0.728812 -1.342683 -1.027807 22 1 0 4.510300 0.791727 -0.110646 23 1 0 3.212094 0.776183 -1.370186 24 1 0 1.890752 1.784945 2.588263 25 1 0 3.591270 1.155033 2.443644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.487400 0.000000 3 C 2.488422 2.495277 0.000000 4 C 1.442237 1.417246 2.678463 0.000000 5 C 3.619591 3.532574 2.783490 3.251446 0.000000 6 C 3.297150 3.077695 3.307703 2.565761 1.358328 7 C 2.998927 1.574906 1.468532 2.521295 3.251809 8 C 1.562454 2.877592 1.450724 2.503612 3.559027 9 C 3.806934 4.569188 3.352355 3.931278 1.482259 10 O 3.614252 4.779824 4.086123 3.782691 2.355701 11 C 3.302243 4.006605 4.094582 2.988774 2.314836 12 O 3.731150 4.568536 5.059421 3.397668 3.513073 13 O 4.574637 5.540560 3.872970 4.946562 2.508752 14 H 1.127276 2.988312 3.286198 2.119142 4.740401 15 H 1.123196 3.398623 3.163590 2.123214 3.591873 16 H 3.423262 1.122030 3.302337 2.099284 3.622711 17 H 2.895266 1.128325 3.147287 2.096477 4.636921 18 H 3.277884 3.407302 1.093316 3.505345 2.436173 19 H 2.186354 2.189681 3.657711 1.097115 3.493440 20 H 4.243731 3.707004 2.738519 3.819583 1.088101 21 H 3.656316 2.740887 3.719786 2.530228 2.216501 22 H 3.557742 2.164168 2.139150 3.246050 4.354167 23 H 3.937136 2.228554 2.162558 3.256312 3.113922 24 H 2.203067 3.928757 2.142849 3.362243 3.780548 25 H 2.154225 3.181978 2.117699 3.065365 4.602750 6 7 8 9 10 6 C 0.000000 7 C 3.432315 0.000000 8 C 3.805721 2.499811 0.000000 9 C 2.296754 4.280339 3.695439 0.000000 10 O 2.353782 4.926074 4.021474 1.415275 0.000000 11 C 1.501922 4.534876 4.107241 2.275234 1.407043 12 O 2.497357 5.393509 4.851775 3.422075 2.265922 13 O 3.504808 5.012808 4.158083 1.218923 2.223852 14 H 4.347557 3.634652 2.141749 4.900743 4.611603 15 H 3.232622 3.898918 2.225385 3.397968 2.873483 16 H 2.986330 2.205122 3.904406 4.867533 5.073150 17 H 4.176126 2.152508 3.273421 5.602361 5.755747 18 H 3.375698 2.270748 2.184587 2.823466 3.863518 19 H 2.430393 3.464305 3.479768 4.129795 3.675974 20 H 2.220183 3.037688 3.868593 2.256861 3.382283 21 H 1.089479 3.394372 4.301136 3.368001 3.384387 22 H 4.541286 1.125726 2.897525 5.307865 5.953767 23 H 3.429118 1.118044 3.454487 4.360437 5.177269 24 H 4.216204 3.465168 1.118953 3.477039 3.798196 25 H 4.795064 2.792355 1.125927 4.813869 5.123534 11 12 13 14 15 11 C 0.000000 12 O 1.219257 0.000000 13 O 3.393977 4.452469 0.000000 14 H 4.267788 4.480800 5.602932 0.000000 15 H 2.745118 3.053093 4.122268 1.806799 0.000000 16 H 4.105564 4.616127 5.931599 3.975958 4.175532 17 H 4.984188 5.409225 6.519934 2.974797 3.934262 18 H 4.155332 5.259367 3.107312 4.178283 3.678874 19 H 2.576018 2.654908 5.249504 2.751316 2.420791 20 H 3.386011 4.565957 2.942113 5.324608 4.419399 21 H 2.280869 2.918364 4.561996 4.578019 3.805328 22 H 5.588865 6.384784 5.940510 3.903526 4.583196 23 H 4.763025 5.705038 5.089677 4.677044 4.713523 24 H 4.249731 5.012283 3.650134 2.744116 2.353294 25 H 5.139806 5.787031 5.218060 2.167953 2.989663 16 17 18 19 20 16 H 0.000000 17 H 1.814106 0.000000 18 H 4.031202 4.175184 0.000000 19 H 2.400685 2.826924 4.351152 0.000000 20 H 3.724532 4.769087 2.203950 4.220779 0.000000 21 H 2.288644 3.785900 3.977041 2.232698 2.750222 22 H 2.838360 2.153226 2.973124 4.242826 4.065031 23 H 2.326706 2.914905 2.520515 4.010611 2.592916 24 H 4.900486 4.383294 2.386710 4.193046 4.156971 25 H 4.288942 3.190162 2.957619 4.097000 4.797810 21 22 23 24 25 21 H 0.000000 22 H 4.438078 0.000000 23 H 3.282302 1.808874 0.000000 24 H 4.920175 3.890067 4.293351 0.000000 25 H 5.146185 2.738796 3.851312 1.819193 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.190919 0.630969 1.482375 2 6 0 -2.310942 0.889292 -0.723521 3 6 0 -1.583984 -1.367837 0.053208 4 6 0 -1.322149 1.293302 0.207957 5 6 0 0.798017 -0.710365 -1.228048 6 6 0 0.719032 0.645472 -1.205204 7 6 0 -2.438435 -0.668704 -0.915148 8 6 0 -1.573231 -0.882720 1.420376 9 6 0 1.752065 -1.127238 -0.173012 10 8 0 2.231509 0.027953 0.489308 11 6 0 1.643511 1.145037 -0.132105 12 8 0 1.933944 2.262489 0.259732 13 8 0 2.197568 -2.182143 0.244691 14 1 0 -1.908842 1.070643 2.232057 15 1 0 -0.158496 0.765689 1.903709 16 1 0 -2.133532 1.358698 -1.727082 17 1 0 -3.334291 1.212546 -0.375121 18 1 0 -0.876146 -2.158292 -0.210393 19 1 0 -0.708972 2.183518 0.020369 20 1 0 0.332683 -1.426865 -1.901884 21 1 0 0.151495 1.316866 -1.848708 22 1 0 -3.522468 -0.903982 -0.723376 23 1 0 -2.215664 -0.953505 -1.973110 24 1 0 -0.879117 -1.468049 2.074327 25 1 0 -2.608602 -0.946907 1.858098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1606019 0.7039131 0.5794894 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4106579110 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.015488 0.004754 -0.011584 Ang= 2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.290810524666E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 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 0.000661660 0.001063200 0.005941644 2 6 0.018913738 0.000369030 -0.019262297 3 6 0.007794945 -0.012452033 -0.005521670 4 6 -0.016906443 -0.008980346 0.013783111 5 6 0.002916366 0.001194948 -0.000492384 6 6 0.001189113 -0.003790400 0.004201193 7 6 -0.013748081 0.015208767 0.016406333 8 6 0.002853719 0.002877492 -0.005300436 9 6 -0.004604054 0.002643541 0.006309175 10 8 -0.001111401 -0.006909807 -0.000325194 11 6 0.006369217 0.001449902 -0.005994334 12 8 -0.002364414 0.004321982 0.002161411 13 8 0.001648176 0.001713486 -0.001989702 14 1 0.000395110 0.000565307 0.000129933 15 1 -0.000336869 -0.000093726 -0.000515491 16 1 0.001721355 -0.001064451 -0.001003986 17 1 0.000801570 0.001260518 -0.000113252 18 1 0.002448677 -0.000504195 -0.005354920 19 1 -0.003269122 0.000907340 -0.001902800 20 1 0.000502999 -0.000070848 -0.001058636 21 1 -0.002414022 -0.000454565 -0.001866606 22 1 -0.001423197 -0.000121771 0.000372922 23 1 -0.001751933 0.000297736 0.001082510 24 1 -0.000178943 -0.000187265 0.000018395 25 1 -0.000108165 0.000756160 0.000295079 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262297 RMS 0.005951801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022434163 RMS 0.002923450 Search for a saddle point. Step number 21 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03595 -0.00757 0.00199 0.00439 0.00829 Eigenvalues --- 0.01006 0.01383 0.01495 0.01718 0.02014 Eigenvalues --- 0.02288 0.02459 0.02590 0.02986 0.03127 Eigenvalues --- 0.03438 0.03483 0.03663 0.03716 0.03753 Eigenvalues --- 0.03849 0.03941 0.03982 0.04198 0.04347 Eigenvalues --- 0.04806 0.05076 0.05307 0.06397 0.06740 Eigenvalues --- 0.07053 0.07344 0.07770 0.08248 0.08604 Eigenvalues --- 0.08764 0.09419 0.09657 0.11568 0.11859 Eigenvalues --- 0.12083 0.13406 0.16576 0.19722 0.23411 Eigenvalues --- 0.27202 0.28656 0.29562 0.33719 0.35322 Eigenvalues --- 0.36087 0.36646 0.37700 0.37792 0.38070 Eigenvalues --- 0.38153 0.38341 0.38781 0.39398 0.40777 Eigenvalues --- 0.41763 0.42278 0.43440 0.44688 0.49967 Eigenvalues --- 0.66659 0.94494 1.28883 1.30562 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D80 1 -0.61166 -0.60723 -0.15746 0.13794 0.11946 D93 D86 D75 A15 D53 1 0.11276 -0.10258 -0.10000 0.08807 -0.08166 RFO step: Lambda0=2.661129821D-05 Lambda=-9.38697372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09292285 RMS(Int)= 0.00368016 Iteration 2 RMS(Cart)= 0.00504114 RMS(Int)= 0.00102382 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00102380 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72543 0.00473 0.00000 0.02832 0.02774 2.75317 R2 2.95261 0.00320 0.00000 0.01495 0.01369 2.96630 R3 2.13024 0.00014 0.00000 -0.00323 -0.00323 2.12701 R4 2.12253 0.00012 0.00000 0.00258 0.00258 2.12511 R5 2.67821 0.02243 0.00000 0.09055 0.09086 2.76907 R6 2.97614 0.00161 0.00000 0.00700 0.00770 2.98384 R7 2.12033 0.00108 0.00000 -0.00201 -0.00201 2.11832 R8 2.13223 0.00030 0.00000 -0.00736 -0.00736 2.12487 R9 5.26003 -0.00106 0.00000 0.02639 0.02682 5.28685 R10 2.77512 -0.02069 0.00000 -0.07510 -0.07488 2.70024 R11 2.74147 -0.00277 0.00000 -0.03041 -0.03073 2.71074 R12 2.06607 -0.00013 0.00000 0.00572 0.00572 2.07178 R13 4.84858 -0.00117 0.00000 -0.00766 -0.00784 4.84074 R14 2.07325 0.00141 0.00000 -0.00466 -0.00466 2.06859 R15 2.56687 0.00211 0.00000 0.00502 0.00528 2.57215 R16 2.80106 0.00421 0.00000 0.03076 0.03080 2.83186 R17 2.05621 0.00091 0.00000 0.00139 0.00139 2.05761 R18 2.83822 -0.00415 0.00000 -0.02696 -0.02713 2.81109 R19 2.05882 0.00010 0.00000 -0.00026 -0.00026 2.05856 R20 2.12731 -0.00135 0.00000 0.00079 0.00079 2.12810 R21 2.11280 -0.00068 0.00000 0.00251 0.00251 2.11530 R22 2.11452 0.00000 0.00000 0.00213 0.00213 2.11664 R23 2.12769 0.00005 0.00000 0.00014 0.00014 2.12784 R24 2.67448 0.00138 0.00000 -0.00921 -0.00896 2.66552 R25 2.30343 0.00055 0.00000 -0.00037 -0.00037 2.30306 R26 2.65893 -0.00246 0.00000 0.00512 0.00523 2.66416 R27 2.30406 -0.00216 0.00000 -0.00126 -0.00126 2.30280 A1 1.96880 -0.00146 0.00000 0.01447 0.01222 1.98103 A2 1.92899 0.00123 0.00000 0.00828 0.00856 1.93756 A3 1.93909 -0.00032 0.00000 -0.02076 -0.02012 1.91897 A4 1.82184 0.00037 0.00000 0.00959 0.00986 1.83170 A5 1.93478 0.00033 0.00000 -0.02114 -0.02031 1.91446 A6 1.86413 -0.00001 0.00000 0.01176 0.01161 1.87574 A7 2.00254 -0.00913 0.00000 -0.04308 -0.04542 1.95712 A8 1.93722 0.00322 0.00000 0.00151 0.00226 1.93948 A9 1.92641 0.00310 0.00000 0.01914 0.01975 1.94616 A10 1.89424 0.00305 0.00000 0.02547 0.02469 1.91893 A11 1.82096 0.00170 0.00000 0.00028 0.00262 1.82358 A12 1.87520 -0.00170 0.00000 -0.00109 -0.00164 1.87356 A13 1.65283 0.00053 0.00000 -0.00719 -0.00904 1.64379 A14 1.92673 0.00015 0.00000 0.03878 0.03847 1.96520 A15 1.05383 -0.00092 0.00000 -0.04093 -0.03975 1.01408 A16 2.05617 0.00156 0.00000 0.00535 0.00551 2.06168 A17 2.16749 -0.00320 0.00000 -0.07105 -0.07098 2.09651 A18 2.05351 0.00177 0.00000 0.06628 0.06602 2.11953 A19 2.10986 -0.00294 0.00000 -0.01082 -0.01013 2.09973 A20 1.87376 0.00084 0.00000 0.02959 0.02920 1.90295 A21 2.06334 0.00118 0.00000 0.03679 0.03647 2.09981 A22 1.69216 -0.00065 0.00000 -0.02525 -0.02718 1.66499 A23 2.10466 0.00191 0.00000 -0.02263 -0.02348 2.08119 A24 1.23033 -0.00044 0.00000 -0.03303 -0.03176 1.19857 A25 1.75002 0.00110 0.00000 -0.00354 -0.00662 1.74340 A26 1.72819 -0.00021 0.00000 -0.07251 -0.07119 1.65699 A27 1.33208 -0.00050 0.00000 0.03201 0.03344 1.36553 A28 1.88198 -0.00015 0.00000 0.00436 0.00396 1.88593 A29 2.26898 -0.00029 0.00000 -0.00321 -0.00399 2.26499 A30 2.13040 0.00042 0.00000 0.00108 0.00159 2.13199 A31 1.88341 -0.00064 0.00000 0.01535 0.01218 1.89559 A32 1.58298 0.00000 0.00000 -0.00460 -0.00323 1.57975 A33 1.32359 0.00131 0.00000 -0.00613 -0.00476 1.31883 A34 1.88413 -0.00063 0.00000 -0.00400 -0.00385 1.88028 A35 2.25943 -0.00011 0.00000 -0.00379 -0.00422 2.25520 A36 2.13848 0.00071 0.00000 0.00768 0.00799 2.14647 A37 1.92158 0.00943 0.00000 0.04552 0.04302 1.96459 A38 1.83795 -0.00270 0.00000 -0.01546 -0.01292 1.82503 A39 1.92944 -0.00285 0.00000 -0.02107 -0.02201 1.90743 A40 1.92672 -0.00268 0.00000 -0.01395 -0.01340 1.91333 A41 1.96792 -0.00352 0.00000 -0.00508 -0.00389 1.96403 A42 1.87531 0.00213 0.00000 0.00803 0.00734 1.88265 A43 1.94246 0.00171 0.00000 -0.00323 -0.00476 1.93770 A44 1.90901 -0.00153 0.00000 -0.01466 -0.01373 1.89528 A45 1.83880 0.00063 0.00000 0.01626 0.01627 1.85508 A46 1.96107 -0.00010 0.00000 0.00477 0.00506 1.96614 A47 1.91824 -0.00079 0.00000 0.00818 0.00854 1.92678 A48 1.88957 0.00009 0.00000 -0.01090 -0.01106 1.87851 A49 1.89820 -0.00239 0.00000 -0.01628 -0.01629 1.88191 A50 2.37829 -0.00232 0.00000 -0.03048 -0.03048 2.34780 A51 2.00669 0.00471 0.00000 0.04672 0.04670 2.05338 A52 1.87525 0.00052 0.00000 0.00597 0.00614 1.88140 A53 1.88463 0.00265 0.00000 0.01062 0.01031 1.89493 A54 2.32004 0.00435 0.00000 0.06162 0.06178 2.38181 A55 2.07848 -0.00700 0.00000 -0.07220 -0.07205 2.00643 D1 0.55605 -0.00038 0.00000 0.05061 0.04907 0.60512 D2 -1.35612 0.00144 0.00000 0.06691 0.06804 -1.28808 D3 -2.69554 0.00131 0.00000 0.08364 0.08315 -2.61239 D4 -1.47607 -0.00073 0.00000 0.02410 0.02292 -1.45315 D5 2.89495 0.00108 0.00000 0.04039 0.04189 2.93684 D6 1.55552 0.00095 0.00000 0.05712 0.05700 1.61252 D7 2.74091 -0.00130 0.00000 0.01730 0.01586 2.75677 D8 0.82874 0.00051 0.00000 0.03360 0.03483 0.86357 D9 -0.51069 0.00038 0.00000 0.05033 0.04994 -0.46074 D10 0.29971 -0.00091 0.00000 -0.09242 -0.09247 0.20725 D11 2.47694 -0.00095 0.00000 -0.09910 -0.09899 2.37795 D12 -1.77861 -0.00125 0.00000 -0.11024 -0.11001 -1.88862 D13 2.39462 0.00003 0.00000 -0.06851 -0.06874 2.32589 D14 -1.71133 -0.00001 0.00000 -0.07519 -0.07526 -1.78660 D15 0.31630 -0.00031 0.00000 -0.08633 -0.08628 0.23002 D16 -1.88749 0.00037 0.00000 -0.05934 -0.05939 -1.94687 D17 0.28974 0.00033 0.00000 -0.06602 -0.06591 0.22383 D18 2.31738 0.00003 0.00000 -0.07715 -0.07693 2.24045 D19 -0.77978 0.00096 0.00000 0.07403 0.07207 -0.70770 D20 1.22797 0.00031 0.00000 0.08803 0.08471 1.31268 D21 2.47443 -0.00071 0.00000 0.03647 0.03458 2.50901 D22 -2.93490 0.00126 0.00000 0.07161 0.07167 -2.86323 D23 -0.92715 0.00061 0.00000 0.08561 0.08431 -0.84284 D24 0.31930 -0.00041 0.00000 0.03405 0.03418 0.35349 D25 1.27114 -0.00067 0.00000 0.05966 0.05927 1.33041 D26 -3.00430 -0.00131 0.00000 0.07366 0.07191 -2.93239 D27 -1.75784 -0.00233 0.00000 0.02210 0.02178 -1.73606 D28 0.11381 0.00031 0.00000 -0.12132 -0.12077 -0.00696 D29 2.19079 0.00046 0.00000 -0.12317 -0.12201 2.06878 D30 -2.07203 0.00009 0.00000 -0.13244 -0.13062 -2.20265 D31 2.29171 0.00033 0.00000 -0.13048 -0.13167 2.16004 D32 -1.91449 0.00048 0.00000 -0.13232 -0.13291 -2.04740 D33 0.10587 0.00011 0.00000 -0.14160 -0.14152 -0.03565 D34 -1.99611 0.00052 0.00000 -0.12057 -0.12131 -2.11742 D35 0.08087 0.00067 0.00000 -0.12242 -0.12256 -0.04168 D36 2.10124 0.00031 0.00000 -0.13170 -0.13116 1.97007 D37 1.02083 0.00170 0.00000 0.11090 0.11023 1.13106 D38 2.94261 0.00174 0.00000 0.09641 0.09646 3.03907 D39 -1.22929 0.00220 0.00000 0.11245 0.11179 -1.11749 D40 -1.10854 -0.00036 0.00000 0.09567 0.09551 -1.01303 D41 0.81323 -0.00031 0.00000 0.08119 0.08175 0.89498 D42 2.92452 0.00014 0.00000 0.09723 0.09708 3.02160 D43 -3.04578 -0.00218 0.00000 0.04395 0.04341 -3.00237 D44 -1.12401 -0.00213 0.00000 0.02947 0.02965 -1.09436 D45 0.98728 -0.00167 0.00000 0.04551 0.04498 1.03226 D46 -1.27247 -0.00036 0.00000 0.05301 0.05629 -1.21618 D47 2.98885 -0.00107 0.00000 0.05315 0.05476 3.04360 D48 0.89123 0.00046 0.00000 0.05611 0.05730 0.94853 D49 0.75243 0.00069 0.00000 0.09626 0.09823 0.85067 D50 -1.26943 -0.00001 0.00000 0.09639 0.09670 -1.17273 D51 2.91613 0.00152 0.00000 0.09936 0.09924 3.01537 D52 -2.26847 -0.00070 0.00000 0.08556 0.08812 -2.18035 D53 1.99285 -0.00141 0.00000 0.08570 0.08659 2.07944 D54 -0.10477 0.00012 0.00000 0.08866 0.08913 -0.01564 D55 0.89466 -0.00040 0.00000 0.03800 0.03743 0.93210 D56 -1.25302 0.00041 0.00000 0.05606 0.05517 -1.19786 D57 2.92488 0.00091 0.00000 0.06106 0.05991 2.98479 D58 -0.97551 -0.00203 0.00000 0.01823 0.01946 -0.95605 D59 -3.12320 -0.00123 0.00000 0.03628 0.03720 -3.08600 D60 1.05471 -0.00072 0.00000 0.04129 0.04194 1.09665 D61 2.05341 -0.00108 0.00000 0.01882 0.02003 2.07344 D62 -0.09428 -0.00028 0.00000 0.03687 0.03776 -0.05652 D63 -2.19956 0.00023 0.00000 0.04188 0.04250 -2.15706 D64 0.93325 -0.00110 0.00000 0.08574 0.08588 1.01913 D65 -0.97162 -0.00036 0.00000 0.08965 0.08958 -0.88204 D66 -3.12659 -0.00089 0.00000 0.07935 0.07952 -3.04706 D67 -1.25621 0.00217 0.00000 0.09864 0.09955 -1.15666 D68 3.12211 0.00291 0.00000 0.10255 0.10325 -3.05783 D69 0.96714 0.00237 0.00000 0.09225 0.09319 1.06034 D70 2.93183 -0.00012 0.00000 0.11203 0.11194 3.04377 D71 1.02697 0.00063 0.00000 0.11594 0.11564 1.14261 D72 -1.12800 0.00009 0.00000 0.10564 0.10558 -1.02242 D73 0.12042 0.00046 0.00000 -0.10299 -0.10304 0.01738 D74 1.80967 0.00000 0.00000 -0.10397 -0.10363 1.70604 D75 -1.38328 -0.00074 0.00000 -0.10619 -0.10531 -1.48859 D76 -1.67793 0.00032 0.00000 -0.02434 -0.02478 -1.70272 D77 0.01132 -0.00014 0.00000 -0.02532 -0.02538 -0.01406 D78 3.10155 -0.00088 0.00000 -0.02754 -0.02706 3.07449 D79 1.52883 0.00069 0.00000 -0.06423 -0.06506 1.46377 D80 -3.06510 0.00023 0.00000 -0.06520 -0.06566 -3.13076 D81 0.02513 -0.00051 0.00000 -0.06742 -0.06734 -0.04221 D82 -1.80484 -0.00121 0.00000 0.04463 0.04665 -1.75819 D83 1.33027 -0.00065 0.00000 0.03636 0.03807 1.36834 D84 0.00899 -0.00014 0.00000 0.01500 0.01466 0.02365 D85 -3.13908 0.00042 0.00000 0.00673 0.00608 -3.13300 D86 3.09168 -0.00051 0.00000 0.05084 0.05096 -3.14054 D87 -0.05639 0.00005 0.00000 0.04257 0.04239 -0.01400 D88 1.87613 -0.00043 0.00000 0.04175 0.03929 1.91542 D89 -1.25526 -0.00078 0.00000 0.03742 0.03532 -1.21994 D90 -0.02807 0.00032 0.00000 0.02760 0.02800 -0.00007 D91 3.12372 -0.00003 0.00000 0.02327 0.02403 -3.13543 D92 -3.12263 0.00102 0.00000 0.03001 0.02996 -3.09268 D93 0.02916 0.00068 0.00000 0.02568 0.02599 0.05515 D94 -0.02659 0.00037 0.00000 0.00283 0.00330 -0.02329 D95 3.11994 -0.00003 0.00000 0.00940 0.01048 3.13042 D96 0.03306 -0.00036 0.00000 -0.01733 -0.01803 0.01503 D97 -3.11708 0.00000 0.00000 -0.01286 -0.01421 -3.13129 Item Value Threshold Converged? Maximum Force 0.022434 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.399603 0.001800 NO RMS Displacement 0.093069 0.001200 NO Predicted change in Energy=-7.219847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.149858 -0.437669 2.242233 2 6 0 3.202896 -0.908394 -0.014729 3 6 0 2.548255 1.415368 0.647040 4 6 0 2.204406 -1.216891 1.012421 5 6 0 0.198287 0.706351 -0.695336 6 6 0 0.176697 -0.630201 -0.438798 7 6 0 3.394112 0.646688 -0.210534 8 6 0 2.510747 1.076590 2.040420 9 6 0 -0.716600 1.381498 0.280793 10 8 0 -1.245594 0.390213 1.133504 11 6 0 -0.732381 -0.855061 0.716997 12 8 0 -1.118263 -1.812738 1.364228 13 8 0 -1.056540 2.535482 0.475862 14 1 0 2.897294 -0.816629 2.993652 15 1 0 1.129627 -0.525354 2.707077 16 1 0 2.937435 -1.387206 -0.992907 17 1 0 4.222564 -1.282717 0.275972 18 1 0 1.873471 2.168376 0.223237 19 1 0 1.547869 -2.082296 0.877167 20 1 0 0.734991 1.259460 -1.464484 21 1 0 0.667754 -1.442179 -0.973797 22 1 0 4.472420 0.834990 0.054027 23 1 0 3.255837 0.903025 -1.291349 24 1 0 1.777872 1.698123 2.615892 25 1 0 3.524458 1.224642 2.507705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.534631 0.000000 3 C 2.477318 2.503270 0.000000 4 C 1.456915 1.465330 2.679650 0.000000 5 C 3.707657 3.478261 2.797682 3.261871 0.000000 6 C 3.334420 3.068405 3.314768 2.561610 1.361121 7 C 2.956360 1.578982 1.428908 2.526648 3.232938 8 C 1.569697 2.939876 1.434463 2.531933 3.601236 9 C 3.920866 4.548998 3.285508 3.977333 1.498555 10 O 3.666573 4.774294 3.959909 3.807879 2.351466 11 C 3.287531 4.003083 3.990277 2.973704 2.301920 12 O 3.652715 4.625125 4.937447 3.393955 3.510116 13 O 4.716003 5.499433 3.778692 5.000197 2.508389 14 H 1.125567 3.025256 3.257334 2.136722 4.817959 15 H 1.124562 3.442876 3.165858 2.122554 3.736429 16 H 3.462374 1.120965 3.270368 2.141887 3.460413 17 H 2.979329 1.124432 3.196977 2.149337 4.592889 18 H 3.308203 3.360135 1.096341 3.491756 2.405729 19 H 2.220495 2.216448 3.645186 1.094651 3.474290 20 H 4.315303 3.590534 2.787609 3.798230 1.088839 21 H 3.680831 2.762550 3.785362 2.521331 2.216781 22 H 3.435433 2.157731 2.095450 3.205093 4.341233 23 H 3.937875 2.216710 2.126152 3.302561 3.121301 24 H 2.199909 3.967971 2.133031 3.354156 3.800386 25 H 2.173311 3.319024 2.109839 3.152697 4.646666 6 7 8 9 10 6 C 0.000000 7 C 3.469051 0.000000 8 C 3.808864 2.456002 0.000000 9 C 2.315755 4.204676 3.688499 0.000000 10 O 2.352932 4.837261 3.924755 1.410531 0.000000 11 C 1.487564 4.488152 4.000075 2.278753 1.409813 12 O 2.515196 5.374959 4.687768 3.396808 2.218657 13 O 3.518384 4.883338 4.159537 1.218725 2.251758 14 H 4.383847 3.557377 2.154610 5.025096 4.698951 15 H 3.288707 3.874794 2.217690 3.596038 2.992669 16 H 2.915779 2.226519 3.931085 4.758151 5.017826 17 H 4.160014 2.155371 3.407334 5.611898 5.782284 18 H 3.339067 2.194548 2.213656 2.707574 3.703919 19 H 2.391747 3.469735 3.501265 4.181070 3.739311 20 H 2.221384 3.003132 3.933332 2.273323 3.380510 21 H 1.089343 3.518375 4.338931 3.385791 3.385156 22 H 4.565403 1.126143 2.802193 5.222644 5.835990 23 H 3.543831 1.119370 3.418475 4.298932 5.138655 24 H 4.161248 3.421467 1.120079 3.431520 3.612402 25 H 4.830096 2.782058 1.126004 4.792735 5.033696 11 12 13 14 15 11 C 0.000000 12 O 1.218589 0.000000 13 O 3.414529 4.438471 0.000000 14 H 4.284761 4.446567 5.762701 0.000000 15 H 2.745213 2.917809 4.373370 1.814281 0.000000 16 H 4.083442 4.710186 5.787625 4.027384 4.207237 17 H 4.992882 5.476281 6.518247 3.059307 4.006261 18 H 4.021869 5.108973 2.963706 4.199246 3.738843 19 H 2.594475 2.723628 5.316754 2.811116 2.438763 20 H 3.373906 4.568869 2.933046 5.372213 4.554472 21 H 2.272415 2.965389 4.571268 4.593780 3.821351 22 H 5.512327 6.323197 5.799915 3.721593 4.479227 23 H 4.798980 5.793118 4.938071 4.631090 4.748521 24 H 4.052890 4.720213 3.648945 2.778450 2.317841 25 H 5.064827 5.664634 5.179984 2.190038 2.972785 16 17 18 19 20 16 H 0.000000 17 H 1.809013 0.000000 18 H 3.905533 4.175052 0.000000 19 H 2.431300 2.855653 4.312987 0.000000 20 H 3.475339 4.653495 2.229498 4.160701 0.000000 21 H 2.270427 3.771475 3.990332 2.147189 2.746662 22 H 2.896620 2.143915 2.925933 4.212020 4.056405 23 H 2.331439 2.858064 2.409568 4.065927 2.551800 24 H 4.887461 4.509673 2.440303 4.167450 4.234323 25 H 4.406884 3.428532 2.972404 4.183467 4.853928 21 22 23 24 25 21 H 0.000000 22 H 4.551637 0.000000 23 H 3.506992 1.815142 0.000000 24 H 4.896910 3.816902 4.252423 0.000000 25 H 5.233884 2.659134 3.822095 1.812857 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.278285 0.798830 1.411762 2 6 0 -2.322438 0.719079 -0.896427 3 6 0 -1.483090 -1.360762 0.215383 4 6 0 -1.375157 1.311696 0.051546 5 6 0 0.823415 -0.725656 -1.235031 6 6 0 0.724392 0.631786 -1.249016 7 6 0 -2.374730 -0.854733 -0.779951 8 6 0 -1.502986 -0.751346 1.513806 9 6 0 1.773356 -1.110828 -0.141906 10 8 0 2.197557 0.072307 0.498284 11 6 0 1.587245 1.160252 -0.158579 12 8 0 1.875930 2.257292 0.286532 13 8 0 2.207649 -2.168760 0.279354 14 1 0 -2.070599 1.251072 2.071018 15 1 0 -0.278984 1.066681 1.852548 16 1 0 -2.079687 1.016741 -1.949533 17 1 0 -3.376249 1.051630 -0.688486 18 1 0 -0.737441 -2.119868 -0.048679 19 1 0 -0.793187 2.188000 -0.251212 20 1 0 0.352031 -1.465184 -1.880373 21 1 0 0.175932 1.275265 -1.935891 22 1 0 -3.437858 -1.081815 -0.486031 23 1 0 -2.193142 -1.306323 -1.787960 24 1 0 -0.730914 -1.179477 2.203142 25 1 0 -2.509322 -0.893349 1.998581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1506446 0.7112679 0.5877093 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.8573399015 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999385 0.033033 0.002871 -0.011393 Ang= 4.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.368779059312E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9999 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 -0.000968034 -0.008101454 -0.008507907 2 6 -0.012190425 -0.002537473 0.014591281 3 6 -0.009238847 0.007610428 -0.004249540 4 6 0.017058501 0.007304013 -0.005211893 5 6 -0.000414400 0.002388300 0.004547678 6 6 0.003249450 0.002491230 0.000284776 7 6 0.009171218 -0.006584398 -0.009013054 8 6 -0.002883151 0.000017467 0.008174965 9 6 0.005721099 -0.004830221 -0.002806326 10 8 -0.001589382 0.006685004 -0.001265083 11 6 -0.004463420 0.001249568 0.002817557 12 8 0.001736357 -0.004470517 -0.000977908 13 8 -0.000568723 -0.002168021 0.000704482 14 1 0.000565203 0.000939281 -0.001308619 15 1 0.000910317 -0.000772556 0.000209474 16 1 0.000291036 0.000126156 0.000953164 17 1 -0.000957711 0.000597389 0.001514108 18 1 -0.000296006 0.001303439 0.002441563 19 1 -0.002398113 0.001749028 0.001294776 20 1 -0.001308395 -0.000386116 -0.001149047 21 1 -0.002230927 -0.000560134 -0.001972994 22 1 0.001273135 -0.000622433 -0.000960564 23 1 -0.000215751 -0.000397051 -0.000372445 24 1 -0.000131019 0.000360605 0.000044931 25 1 -0.000122013 -0.001391535 0.000216626 ------------------------------------------------------------------- Cartesian Forces: Max 0.017058501 RMS 0.004595103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016183068 RMS 0.002238750 Search for a saddle point. Step number 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03582 -0.00327 0.00188 0.00439 0.00830 Eigenvalues --- 0.01001 0.01399 0.01499 0.01712 0.02037 Eigenvalues --- 0.02293 0.02444 0.02624 0.02973 0.03152 Eigenvalues --- 0.03442 0.03518 0.03659 0.03711 0.03735 Eigenvalues --- 0.03848 0.03936 0.03978 0.04181 0.04343 Eigenvalues --- 0.04863 0.05071 0.05318 0.06400 0.06739 Eigenvalues --- 0.07057 0.07331 0.07742 0.08237 0.08606 Eigenvalues --- 0.08844 0.09444 0.09662 0.11576 0.11845 Eigenvalues --- 0.12083 0.13443 0.16647 0.19761 0.23401 Eigenvalues --- 0.27238 0.29560 0.29670 0.34123 0.35376 Eigenvalues --- 0.36237 0.36666 0.37700 0.37794 0.38070 Eigenvalues --- 0.38156 0.38342 0.38894 0.39404 0.40775 Eigenvalues --- 0.41758 0.42367 0.43788 0.44695 0.50116 Eigenvalues --- 0.66654 0.94444 1.28912 1.30570 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D80 1 -0.61035 -0.60798 -0.15817 0.14044 0.11464 D93 D75 D86 A15 D63 1 0.11265 -0.10830 -0.09882 0.08781 0.07205 RFO step: Lambda0=6.264164802D-05 Lambda=-5.41862059D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08779540 RMS(Int)= 0.00342788 Iteration 2 RMS(Cart)= 0.00436803 RMS(Int)= 0.00087034 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00087030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75317 -0.00951 0.00000 -0.04710 -0.04594 2.70723 R2 2.96630 0.00035 0.00000 0.00816 0.00946 2.97576 R3 2.12701 -0.00081 0.00000 0.00128 0.00128 2.12829 R4 2.12511 -0.00068 0.00000 -0.00143 -0.00143 2.12369 R5 2.76907 -0.01618 0.00000 -0.07819 -0.07900 2.69007 R6 2.98384 0.00010 0.00000 0.00780 0.00733 2.99118 R7 2.11832 -0.00095 0.00000 0.00270 0.00270 2.12102 R8 2.12487 -0.00068 0.00000 0.00347 0.00347 2.12834 R9 5.28685 -0.00270 0.00000 -0.04538 -0.04515 5.24170 R10 2.70024 0.01154 0.00000 0.01843 0.01901 2.71925 R11 2.71074 0.00631 0.00000 0.02998 0.02975 2.74049 R12 2.07178 0.00013 0.00000 -0.00236 -0.00236 2.06942 R13 4.84074 0.00251 0.00000 0.19542 0.19473 5.03547 R14 2.06859 -0.00010 0.00000 0.00203 0.00203 2.07061 R15 2.57215 -0.00162 0.00000 0.00213 0.00173 2.57388 R16 2.83186 -0.00537 0.00000 -0.02643 -0.02617 2.80568 R17 2.05761 -0.00003 0.00000 0.00166 0.00166 2.05927 R18 2.81109 0.00237 0.00000 0.01180 0.01181 2.82290 R19 2.05856 0.00038 0.00000 -0.00045 -0.00045 2.05811 R20 2.12810 0.00089 0.00000 0.00063 0.00063 2.12874 R21 2.11530 0.00030 0.00000 -0.00299 -0.00299 2.11231 R22 2.11664 0.00031 0.00000 -0.00131 -0.00131 2.11533 R23 2.12784 -0.00020 0.00000 -0.00197 -0.00197 2.12586 R24 2.66552 -0.00203 0.00000 0.00632 0.00604 2.67156 R25 2.30306 -0.00178 0.00000 0.00057 0.00057 2.30363 R26 2.66416 0.00260 0.00000 0.00068 0.00026 2.66442 R27 2.30280 0.00244 0.00000 0.00263 0.00263 2.30543 A1 1.98103 0.00281 0.00000 0.00469 0.00353 1.98456 A2 1.93756 -0.00109 0.00000 -0.00072 -0.00029 1.93726 A3 1.91897 -0.00065 0.00000 0.01001 0.01009 1.92907 A4 1.83170 -0.00108 0.00000 -0.02196 -0.02167 1.81003 A5 1.91446 -0.00069 0.00000 0.00367 0.00398 1.91845 A6 1.87574 0.00059 0.00000 0.00301 0.00284 1.87858 A7 1.95712 0.00614 0.00000 0.03051 0.02869 1.98582 A8 1.93948 -0.00162 0.00000 0.00521 0.00603 1.94551 A9 1.94616 -0.00251 0.00000 -0.00668 -0.00638 1.93978 A10 1.91893 -0.00244 0.00000 -0.01453 -0.01454 1.90440 A11 1.82358 -0.00109 0.00000 -0.01168 -0.01079 1.81279 A12 1.87356 0.00134 0.00000 -0.00551 -0.00593 1.86763 A13 1.64379 0.00100 0.00000 0.04399 0.04555 1.68934 A14 1.96520 -0.00099 0.00000 -0.01010 -0.01172 1.95348 A15 1.01408 0.00063 0.00000 -0.01975 -0.02000 0.99407 A16 2.06168 -0.00234 0.00000 -0.01625 -0.01707 2.04461 A17 2.09651 0.00267 0.00000 0.03362 0.03416 2.13067 A18 2.11953 -0.00042 0.00000 -0.01676 -0.01653 2.10300 A19 2.09973 0.00194 0.00000 0.00932 0.00857 2.10830 A20 1.90295 -0.00115 0.00000 -0.03965 -0.04056 1.86239 A21 2.09981 -0.00233 0.00000 -0.05130 -0.05263 2.04717 A22 1.66499 0.00109 0.00000 0.01075 0.01099 1.67598 A23 2.08119 0.00036 0.00000 0.04737 0.04650 2.12769 A24 1.19857 -0.00012 0.00000 -0.03741 -0.03765 1.16092 A25 1.74340 0.00025 0.00000 0.00789 0.00450 1.74790 A26 1.65699 -0.00059 0.00000 -0.07411 -0.07237 1.58462 A27 1.36553 0.00056 0.00000 0.04992 0.05105 1.41658 A28 1.88593 -0.00005 0.00000 -0.00524 -0.00577 1.88016 A29 2.26499 -0.00015 0.00000 -0.00078 -0.00109 2.26391 A30 2.13199 0.00019 0.00000 0.00617 0.00699 2.13898 A31 1.89559 -0.00005 0.00000 -0.00969 -0.01269 1.88291 A32 1.57975 0.00027 0.00000 0.01312 0.01375 1.59350 A33 1.31883 0.00085 0.00000 0.03305 0.03489 1.35371 A34 1.88028 0.00022 0.00000 0.00344 0.00354 1.88382 A35 2.25520 -0.00019 0.00000 0.00051 0.00033 2.25553 A36 2.14647 -0.00010 0.00000 -0.00620 -0.00710 2.13936 A37 1.96459 -0.00582 0.00000 -0.01969 -0.02001 1.94458 A38 1.82503 0.00081 0.00000 -0.00707 -0.00732 1.81771 A39 1.90743 0.00203 0.00000 0.00817 0.00864 1.91607 A40 1.91333 0.00245 0.00000 0.00486 0.00500 1.91832 A41 1.96403 0.00172 0.00000 0.00828 0.00813 1.97215 A42 1.88265 -0.00109 0.00000 0.00532 0.00525 1.88790 A43 1.93770 -0.00272 0.00000 0.01040 0.00772 1.94542 A44 1.89528 0.00198 0.00000 0.01189 0.01253 1.90780 A45 1.85508 -0.00093 0.00000 -0.02238 -0.02126 1.83381 A46 1.96614 0.00042 0.00000 -0.00758 -0.00670 1.95944 A47 1.92678 0.00149 0.00000 -0.00112 -0.00065 1.92613 A48 1.87851 -0.00025 0.00000 0.00800 0.00766 1.88617 A49 1.88191 0.00318 0.00000 0.01520 0.01561 1.89752 A50 2.34780 0.00016 0.00000 0.02192 0.02165 2.36945 A51 2.05338 -0.00332 0.00000 -0.03691 -0.03717 2.01621 A52 1.88140 -0.00166 0.00000 -0.00814 -0.00839 1.87301 A53 1.89493 -0.00167 0.00000 -0.00525 -0.00517 1.88976 A54 2.38181 -0.00404 0.00000 -0.04035 -0.04042 2.34140 A55 2.00643 0.00571 0.00000 0.04553 0.04543 2.05185 D1 0.60512 0.00096 0.00000 0.05590 0.05629 0.66142 D2 -1.28808 -0.00069 0.00000 0.06587 0.06718 -1.22090 D3 -2.61239 0.00053 0.00000 0.14106 0.13937 -2.47302 D4 -1.45315 0.00122 0.00000 0.08133 0.08177 -1.37137 D5 2.93684 -0.00042 0.00000 0.09130 0.09266 3.02950 D6 1.61252 0.00080 0.00000 0.16649 0.16485 1.77737 D7 2.75677 0.00159 0.00000 0.07166 0.07192 2.82870 D8 0.86357 -0.00006 0.00000 0.08163 0.08281 0.94638 D9 -0.46074 0.00117 0.00000 0.15682 0.15500 -0.30574 D10 0.20725 0.00034 0.00000 -0.09418 -0.09457 0.11268 D11 2.37795 0.00043 0.00000 -0.08851 -0.08894 2.28901 D12 -1.88862 0.00063 0.00000 -0.08493 -0.08506 -1.97367 D13 2.32589 -0.00011 0.00000 -0.10712 -0.10733 2.21856 D14 -1.78660 -0.00002 0.00000 -0.10145 -0.10170 -1.88829 D15 0.23002 0.00018 0.00000 -0.09787 -0.09781 0.13221 D16 -1.94687 -0.00030 0.00000 -0.11338 -0.11345 -2.06033 D17 0.22383 -0.00021 0.00000 -0.10771 -0.10782 0.11600 D18 2.24045 -0.00002 0.00000 -0.10412 -0.10394 2.13651 D19 -0.70770 -0.00112 0.00000 0.03806 0.03896 -0.66875 D20 1.31268 -0.00102 0.00000 0.00071 0.00029 1.31297 D21 2.50901 -0.00058 0.00000 -0.04194 -0.04365 2.46536 D22 -2.86323 -0.00123 0.00000 0.03078 0.03196 -2.83127 D23 -0.84284 -0.00113 0.00000 -0.00657 -0.00671 -0.84955 D24 0.35349 -0.00069 0.00000 -0.04922 -0.05065 0.30284 D25 1.33041 -0.00016 0.00000 0.03871 0.03969 1.37010 D26 -2.93239 -0.00006 0.00000 0.00136 0.00102 -2.93137 D27 -1.73606 0.00037 0.00000 -0.04128 -0.04292 -1.77898 D28 -0.00696 -0.00050 0.00000 -0.09341 -0.09371 -0.10067 D29 2.06878 -0.00011 0.00000 -0.10230 -0.10240 1.96638 D30 -2.20265 -0.00004 0.00000 -0.09607 -0.09621 -2.29886 D31 2.16004 -0.00001 0.00000 -0.07557 -0.07610 2.08394 D32 -2.04740 0.00038 0.00000 -0.08446 -0.08479 -2.13219 D33 -0.03565 0.00045 0.00000 -0.07823 -0.07860 -0.11424 D34 -2.11742 -0.00013 0.00000 -0.09460 -0.09472 -2.21214 D35 -0.04168 0.00026 0.00000 -0.10350 -0.10340 -0.14509 D36 1.97007 0.00033 0.00000 -0.09727 -0.09721 1.87286 D37 1.13106 -0.00176 0.00000 0.08375 0.08490 1.21596 D38 3.03907 -0.00190 0.00000 0.06364 0.06477 3.10384 D39 -1.11749 -0.00160 0.00000 0.08275 0.08231 -1.03518 D40 -1.01303 0.00071 0.00000 0.08200 0.08385 -0.92918 D41 0.89498 0.00057 0.00000 0.06189 0.06373 0.95870 D42 3.02160 0.00087 0.00000 0.08099 0.08127 3.10287 D43 -3.00237 0.00060 0.00000 0.10048 0.10100 -2.90137 D44 -1.09436 0.00046 0.00000 0.08037 0.08087 -1.01349 D45 1.03226 0.00076 0.00000 0.09948 0.09841 1.13068 D46 -1.21618 0.00020 0.00000 0.02420 0.02479 -1.19140 D47 3.04360 0.00113 0.00000 0.04165 0.04250 3.08611 D48 0.94853 -0.00029 0.00000 0.02620 0.02694 0.97547 D49 0.85067 -0.00120 0.00000 0.03458 0.03359 0.88426 D50 -1.17273 -0.00028 0.00000 0.05202 0.05131 -1.12142 D51 3.01537 -0.00170 0.00000 0.03658 0.03575 3.05112 D52 -2.18035 -0.00037 0.00000 0.02957 0.02885 -2.15150 D53 2.07944 0.00056 0.00000 0.04702 0.04656 2.12600 D54 -0.01564 -0.00086 0.00000 0.03157 0.03100 0.01536 D55 0.93210 0.00105 0.00000 0.10429 0.10417 1.03627 D56 -1.19786 0.00016 0.00000 0.08665 0.08701 -1.11084 D57 2.98479 -0.00085 0.00000 0.08234 0.08222 3.06701 D58 -0.95605 0.00188 0.00000 0.06461 0.06429 -0.89175 D59 -3.08600 0.00100 0.00000 0.04697 0.04713 -3.03887 D60 1.09665 -0.00001 0.00000 0.04265 0.04234 1.13898 D61 2.07344 0.00124 0.00000 0.07304 0.07234 2.14578 D62 -0.05652 0.00036 0.00000 0.05539 0.05518 -0.00134 D63 -2.15706 -0.00066 0.00000 0.05108 0.05039 -2.10667 D64 1.01913 0.00162 0.00000 0.12609 0.12491 1.14403 D65 -0.88204 0.00130 0.00000 0.11894 0.11794 -0.76410 D66 -3.04706 0.00162 0.00000 0.13482 0.13399 -2.91308 D67 -1.15666 -0.00066 0.00000 0.12450 0.12435 -1.03231 D68 -3.05783 -0.00099 0.00000 0.11735 0.11739 -2.94044 D69 1.06034 -0.00066 0.00000 0.13322 0.13343 1.19377 D70 3.04377 -0.00064 0.00000 0.07346 0.07343 3.11720 D71 1.14261 -0.00096 0.00000 0.06631 0.06646 1.20907 D72 -1.02242 -0.00064 0.00000 0.08219 0.08251 -0.93991 D73 0.01738 -0.00027 0.00000 -0.10555 -0.10444 -0.08706 D74 1.70604 0.00010 0.00000 -0.09313 -0.09244 1.61360 D75 -1.48859 -0.00130 0.00000 -0.14167 -0.14054 -1.62913 D76 -1.70272 0.00029 0.00000 -0.02746 -0.02715 -1.72987 D77 -0.01406 0.00065 0.00000 -0.01504 -0.01515 -0.02921 D78 3.07449 -0.00074 0.00000 -0.06358 -0.06325 3.01124 D79 1.46377 0.00066 0.00000 -0.03411 -0.03426 1.42951 D80 -3.13076 0.00103 0.00000 -0.02169 -0.02225 3.13017 D81 -0.04221 -0.00037 0.00000 -0.07023 -0.07036 -0.11256 D82 -1.75819 -0.00071 0.00000 0.02490 0.02665 -1.73155 D83 1.36834 0.00014 0.00000 0.04263 0.04413 1.41248 D84 0.02365 -0.00065 0.00000 0.00638 0.00614 0.02979 D85 -3.13300 0.00020 0.00000 0.02411 0.02363 -3.10937 D86 -3.14054 -0.00100 0.00000 0.01232 0.01251 -3.12803 D87 -0.01400 -0.00015 0.00000 0.03004 0.03000 0.01599 D88 1.91542 -0.00034 0.00000 0.01369 0.01126 1.92668 D89 -1.21994 -0.00030 0.00000 0.02834 0.02623 -1.19370 D90 -0.00007 -0.00040 0.00000 0.01901 0.01946 0.01938 D91 -3.13543 -0.00037 0.00000 0.03366 0.03443 -3.10100 D92 -3.09268 0.00089 0.00000 0.06362 0.06342 -3.02926 D93 0.05515 0.00093 0.00000 0.07827 0.07839 0.13354 D94 -0.02329 0.00041 0.00000 0.00561 0.00613 -0.01716 D95 3.13042 -0.00030 0.00000 -0.00915 -0.00787 3.12255 D96 0.01503 -0.00007 0.00000 -0.01499 -0.01548 -0.00044 D97 -3.13129 -0.00013 0.00000 -0.02642 -0.02791 3.12398 Item Value Threshold Converged? Maximum Force 0.016183 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.369593 0.001800 NO RMS Displacement 0.088212 0.001200 NO Predicted change in Energy=-4.476834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210028 -0.517872 2.218061 2 6 0 3.226945 -0.891362 -0.016535 3 6 0 2.483826 1.401655 0.638655 4 6 0 2.289395 -1.253770 0.991474 5 6 0 0.187661 0.685217 -0.742740 6 6 0 0.112732 -0.634783 -0.415429 7 6 0 3.411946 0.671729 -0.183796 8 6 0 2.409999 1.033843 2.039499 9 6 0 -0.652601 1.438565 0.222027 10 8 0 -1.197300 0.528356 1.156612 11 6 0 -0.748865 -0.759514 0.798480 12 8 0 -1.097652 -1.694232 1.500622 13 8 0 -0.965628 2.605814 0.381937 14 1 0 3.038443 -0.814567 2.921002 15 1 0 1.234113 -0.720934 2.737000 16 1 0 2.955206 -1.337668 -1.009883 17 1 0 4.260279 -1.259686 0.238495 18 1 0 1.786390 2.134238 0.218981 19 1 0 1.598106 -2.094320 0.864185 20 1 0 0.726923 1.171568 -1.555235 21 1 0 0.499993 -1.500355 -0.951118 22 1 0 4.465969 0.863067 0.164600 23 1 0 3.346974 0.946796 -1.265260 24 1 0 1.592591 1.576786 2.578092 25 1 0 3.382001 1.264899 2.556565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483351 0.000000 3 C 2.500815 2.497885 0.000000 4 C 1.432606 1.423524 2.685809 0.000000 5 C 3.782028 3.500032 2.773790 3.344318 0.000000 6 C 3.368618 3.150123 3.298524 2.664655 1.362038 7 C 2.937461 1.582863 1.438966 2.519708 3.272402 8 C 1.574704 2.932762 1.450207 2.519142 3.577874 9 C 4.000805 4.531705 3.164193 4.061534 1.484705 10 O 3.719026 4.792266 3.818589 3.919220 2.355899 11 C 3.290691 4.060627 3.891849 3.084244 2.310776 12 O 3.583195 4.652795 4.811912 3.453307 3.513756 13 O 4.818044 5.474183 3.662599 5.085578 2.506724 14 H 1.126244 2.944580 3.229295 2.115904 4.878455 15 H 1.123807 3.403290 3.235772 2.108174 3.896270 16 H 3.412767 1.122395 3.231682 2.110870 3.438421 17 H 2.944911 1.126270 3.224693 2.109833 4.618625 18 H 3.348056 3.359304 1.095090 3.511177 2.362309 19 H 2.166245 2.208141 3.613476 1.095722 3.506764 20 H 4.392217 3.587951 2.820071 3.848287 1.089719 21 H 3.732718 2.946283 3.858061 2.652626 2.217588 22 H 3.348576 2.155461 2.108007 3.146775 4.377079 23 H 3.946064 2.225432 2.139348 3.324727 3.212897 24 H 2.213243 3.936363 2.141585 3.318876 3.714384 25 H 2.160180 3.360706 2.122216 3.160220 4.628743 6 7 8 9 10 6 C 0.000000 7 C 3.556043 0.000000 8 C 3.753455 2.465374 0.000000 9 C 2.300186 4.156113 3.584205 0.000000 10 O 2.353803 4.802333 3.748014 1.413728 0.000000 11 C 1.493815 4.508400 3.838578 2.274448 1.409950 12 O 2.501742 5.363908 4.476203 3.412813 2.251259 13 O 3.507152 4.819117 4.075961 1.219027 2.229266 14 H 4.441158 3.462420 2.142104 5.097537 4.781008 15 H 3.347048 3.900451 2.224513 3.814212 3.157549 16 H 2.987823 2.220069 3.901288 4.716073 5.041731 17 H 4.245029 2.151362 3.453611 5.605107 5.815944 18 H 3.297133 2.223420 2.216765 2.536267 3.515739 19 H 2.444176 3.469770 3.438886 4.237845 3.844247 20 H 2.222451 3.056147 3.971627 2.265619 3.386808 21 H 1.089105 3.712977 4.360513 3.367787 3.382158 22 H 4.640114 1.126479 2.787727 5.151141 5.759230 23 H 3.699179 1.117787 3.436122 4.295400 5.166332 24 H 4.005270 3.428878 1.119385 3.257459 3.302015 25 H 4.809331 2.803984 1.124959 4.664573 4.844829 11 12 13 14 15 11 C 0.000000 12 O 1.219981 0.000000 13 O 3.397929 4.445141 0.000000 14 H 4.341870 4.460782 5.846233 0.000000 15 H 2.773364 2.813017 4.631677 1.816104 0.000000 16 H 4.162281 4.780736 5.732465 3.966411 4.169132 17 H 5.065104 5.521705 6.501751 2.981083 3.961119 18 H 3.890648 4.961601 2.796880 4.190944 3.846744 19 H 2.700796 2.798614 5.375551 2.818304 2.350770 20 H 3.383341 4.569480 2.945237 5.415215 4.718272 21 H 2.273672 2.932761 4.559134 4.680528 3.840396 22 H 5.498096 6.267265 5.708471 3.528460 4.423934 23 H 4.893507 5.863432 4.905520 4.552184 4.823235 24 H 3.756026 4.370115 3.525121 2.815430 2.330939 25 H 4.924750 5.471633 5.042711 2.138931 2.930788 16 17 18 19 20 16 H 0.000000 17 H 1.807690 0.000000 18 H 3.863984 4.199908 0.000000 19 H 2.434414 2.859243 4.281640 0.000000 20 H 3.399842 4.648986 2.279703 4.156751 0.000000 21 H 2.461299 3.951310 4.029170 2.203173 2.748750 22 H 2.916342 2.133974 2.966307 4.178539 4.127162 23 H 2.331839 2.822050 2.459352 4.103834 2.645615 24 H 4.819162 4.542669 2.431814 4.051485 4.242402 25 H 4.435658 3.538127 2.960748 4.163026 4.895411 21 22 23 24 25 21 H 0.000000 22 H 4.749689 0.000000 23 H 3.767297 1.817597 0.000000 24 H 4.808106 3.819769 4.271545 0.000000 25 H 5.315678 2.656680 3.835200 1.816515 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.371106 0.923040 1.305776 2 6 0 -2.377980 0.524299 -0.929005 3 6 0 -1.335623 -1.373507 0.316489 4 6 0 -1.524414 1.277063 -0.073907 5 6 0 0.868742 -0.744199 -1.245133 6 6 0 0.749849 0.611804 -1.292738 7 6 0 -2.337626 -1.034876 -0.659188 8 6 0 -1.346903 -0.630514 1.561855 9 6 0 1.783751 -1.078680 -0.124763 10 8 0 2.173234 0.119702 0.516184 11 6 0 1.556819 1.183897 -0.173366 12 8 0 1.754367 2.314403 0.240499 13 8 0 2.253819 -2.101392 0.343342 14 1 0 -2.249160 1.280123 1.914002 15 1 0 -0.445769 1.396047 1.733512 16 1 0 -2.148523 0.716136 -2.010818 17 1 0 -3.458474 0.798224 -0.767824 18 1 0 -0.532594 -2.086521 0.102062 19 1 0 -0.955270 2.139906 -0.437478 20 1 0 0.422252 -1.505156 -1.884726 21 1 0 0.257447 1.234337 -2.038487 22 1 0 -3.362160 -1.270912 -0.254750 23 1 0 -2.209441 -1.582761 -1.625023 24 1 0 -0.474126 -0.884409 2.215171 25 1 0 -2.288610 -0.846676 2.138044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1497702 0.7176191 0.5911988 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2758599991 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999328 0.030730 -0.001678 -0.019899 Ang= 4.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.483999005604E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 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 0.000405232 0.002775023 0.011673529 2 6 0.010734382 -0.001729877 -0.013865142 3 6 -0.000196141 -0.002202027 0.006634339 4 6 -0.009456345 -0.006045648 0.004469820 5 6 0.002742893 -0.006858761 0.001272684 6 6 -0.000610808 0.003417182 -0.002797881 7 6 0.000627203 0.003285708 0.001252011 8 6 -0.001447734 0.004974812 -0.006929078 9 6 -0.003804313 0.003464595 0.006069389 10 8 0.000349431 -0.004176179 -0.001289396 11 6 0.000051572 -0.000918521 0.000112184 12 8 -0.000362183 0.003565271 -0.000963465 13 8 0.001357576 0.000638025 -0.001700622 14 1 0.000154480 0.000047607 0.000326673 15 1 0.000552668 0.000547527 0.000849162 16 1 0.000372210 -0.000616923 -0.000035804 17 1 0.000822229 0.001211724 0.000544902 18 1 0.001400487 0.000240226 0.000489855 19 1 -0.002469655 0.000218431 -0.004397760 20 1 -0.001478507 -0.000377881 -0.000943194 21 1 0.001068715 -0.000337377 0.000635860 22 1 0.000103115 -0.000046893 -0.000996409 23 1 -0.000718183 -0.000799346 -0.000098630 24 1 -0.000004979 -0.000354022 -0.000135569 25 1 -0.000193346 0.000077323 -0.000177455 ------------------------------------------------------------------- Cartesian Forces: Max 0.013865142 RMS 0.003568144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014487743 RMS 0.001796233 Search for a saddle point. Step number 23 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03580 -0.00227 0.00161 0.00441 0.00846 Eigenvalues --- 0.01023 0.01372 0.01502 0.01711 0.02029 Eigenvalues --- 0.02292 0.02438 0.02628 0.02953 0.03209 Eigenvalues --- 0.03460 0.03591 0.03656 0.03715 0.03740 Eigenvalues --- 0.03854 0.03936 0.03975 0.04162 0.04351 Eigenvalues --- 0.04852 0.05124 0.05317 0.06404 0.06733 Eigenvalues --- 0.07058 0.07338 0.07745 0.08238 0.08603 Eigenvalues --- 0.08896 0.09466 0.09665 0.11582 0.11851 Eigenvalues --- 0.12083 0.13468 0.16616 0.19852 0.23458 Eigenvalues --- 0.27256 0.29575 0.30200 0.34329 0.35387 Eigenvalues --- 0.36198 0.36691 0.37700 0.37794 0.38070 Eigenvalues --- 0.38156 0.38342 0.38983 0.39422 0.40770 Eigenvalues --- 0.41764 0.42432 0.43843 0.44731 0.50144 Eigenvalues --- 0.66660 0.94372 1.28918 1.30590 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D80 1 -0.61142 -0.60827 -0.15717 0.13910 0.11398 D93 D75 D86 A15 D27 1 0.11288 -0.10972 -0.09820 0.08750 0.07520 RFO step: Lambda0=2.347385101D-06 Lambda=-4.28397389D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07413746 RMS(Int)= 0.00290224 Iteration 2 RMS(Cart)= 0.00340367 RMS(Int)= 0.00071364 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00071360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70723 0.01122 0.00000 0.03310 0.03288 2.74011 R2 2.97576 0.00231 0.00000 0.02411 0.02431 3.00007 R3 2.12829 0.00030 0.00000 -0.00351 -0.00351 2.12479 R4 2.12369 -0.00019 0.00000 -0.00474 -0.00474 2.11895 R5 2.69007 0.01449 0.00000 0.07119 0.07136 2.76143 R6 2.99118 0.00121 0.00000 0.00642 0.00730 2.99848 R7 2.12102 0.00019 0.00000 -0.00512 -0.00512 2.11590 R8 2.12834 0.00048 0.00000 -0.00308 -0.00308 2.12526 R9 5.24170 0.00160 0.00000 -0.00513 -0.00535 5.23636 R10 2.71925 0.00210 0.00000 0.02585 0.02626 2.74551 R11 2.74049 -0.00474 0.00000 -0.03259 -0.03223 2.70827 R12 2.06942 -0.00092 0.00000 0.00104 0.00104 2.07046 R13 5.03547 -0.00091 0.00000 -0.00772 -0.00804 5.02743 R14 2.07061 0.00190 0.00000 0.00069 0.00069 2.07130 R15 2.57388 -0.00370 0.00000 -0.01525 -0.01584 2.55803 R16 2.80568 0.00427 0.00000 0.03329 0.03349 2.83918 R17 2.05927 -0.00020 0.00000 0.00106 0.00106 2.06033 R18 2.82290 -0.00012 0.00000 -0.00390 -0.00386 2.81905 R19 2.05811 0.00034 0.00000 0.00235 0.00235 2.06046 R20 2.12874 -0.00022 0.00000 -0.00335 -0.00335 2.12538 R21 2.11231 -0.00006 0.00000 -0.00152 -0.00152 2.11079 R22 2.11533 -0.00023 0.00000 0.00047 0.00047 2.11580 R23 2.12586 -0.00023 0.00000 -0.00001 -0.00001 2.12585 R24 2.67156 -0.00042 0.00000 -0.00922 -0.00949 2.66207 R25 2.30363 0.00004 0.00000 -0.00150 -0.00150 2.30213 R26 2.66442 -0.00245 0.00000 0.00189 0.00153 2.66595 R27 2.30543 -0.00318 0.00000 -0.00334 -0.00334 2.30209 A1 1.98456 -0.00321 0.00000 -0.03524 -0.03872 1.94584 A2 1.93726 0.00105 0.00000 -0.00313 -0.00279 1.93448 A3 1.92907 0.00149 0.00000 0.02445 0.02549 1.95456 A4 1.81003 0.00142 0.00000 0.00841 0.00879 1.81882 A5 1.91845 0.00007 0.00000 -0.00574 -0.00395 1.91450 A6 1.87858 -0.00075 0.00000 0.01220 0.01160 1.89018 A7 1.98582 -0.00415 0.00000 -0.01929 -0.02039 1.96543 A8 1.94551 0.00071 0.00000 -0.00876 -0.00852 1.93700 A9 1.93978 0.00190 0.00000 0.00372 0.00393 1.94371 A10 1.90440 0.00166 0.00000 0.02109 0.02147 1.92587 A11 1.81279 0.00056 0.00000 -0.01100 -0.01088 1.80191 A12 1.86763 -0.00049 0.00000 0.01668 0.01656 1.88419 A13 1.68934 -0.00069 0.00000 0.02402 0.02452 1.71386 A14 1.95348 -0.00041 0.00000 -0.02166 -0.02216 1.93132 A15 0.99407 0.00072 0.00000 0.00252 0.00195 0.99602 A16 2.04461 0.00250 0.00000 0.02219 0.02133 2.06594 A17 2.13067 -0.00130 0.00000 0.01773 0.01784 2.14851 A18 2.10300 -0.00111 0.00000 -0.03847 -0.03786 2.06514 A19 2.10830 -0.00016 0.00000 -0.01432 -0.01671 2.09158 A20 1.86239 -0.00008 0.00000 0.02375 0.02459 1.88698 A21 2.04717 0.00165 0.00000 0.05579 0.05569 2.10287 A22 1.67598 0.00009 0.00000 0.03379 0.03391 1.70988 A23 2.12769 -0.00150 0.00000 -0.04174 -0.04005 2.08764 A24 1.16092 -0.00095 0.00000 -0.09971 -0.09931 1.06161 A25 1.74790 0.00142 0.00000 -0.00112 -0.00288 1.74502 A26 1.58462 -0.00034 0.00000 -0.03955 -0.03861 1.54601 A27 1.41658 -0.00049 0.00000 0.04529 0.04580 1.46238 A28 1.88016 0.00049 0.00000 0.00399 0.00360 1.88377 A29 2.26391 -0.00020 0.00000 -0.00098 -0.00097 2.26294 A30 2.13898 -0.00030 0.00000 -0.00326 -0.00299 2.13599 A31 1.88291 -0.00009 0.00000 -0.00630 -0.00767 1.87524 A32 1.59350 0.00030 0.00000 0.02397 0.02418 1.61768 A33 1.35371 -0.00023 0.00000 -0.01928 -0.01822 1.33549 A34 1.88382 -0.00031 0.00000 -0.00029 -0.00017 1.88364 A35 2.25553 0.00041 0.00000 0.01174 0.01171 2.26724 A36 2.13936 -0.00009 0.00000 -0.01113 -0.01120 2.12817 A37 1.94458 0.00235 0.00000 -0.01027 -0.01108 1.93350 A38 1.81771 -0.00014 0.00000 0.00718 0.00772 1.82543 A39 1.91607 -0.00187 0.00000 -0.01057 -0.01059 1.90548 A40 1.91832 -0.00047 0.00000 0.00446 0.00445 1.92278 A41 1.97215 -0.00021 0.00000 0.00351 0.00380 1.97595 A42 1.88790 0.00029 0.00000 0.00650 0.00638 1.89428 A43 1.94542 0.00254 0.00000 0.02310 0.02024 1.96566 A44 1.90780 -0.00142 0.00000 -0.00755 -0.00584 1.90197 A45 1.83381 -0.00025 0.00000 -0.02151 -0.02160 1.81222 A46 1.95944 -0.00029 0.00000 -0.00196 -0.00140 1.95804 A47 1.92613 -0.00107 0.00000 0.00582 0.00693 1.93306 A48 1.88617 0.00043 0.00000 0.00022 -0.00033 1.88583 A49 1.89752 -0.00169 0.00000 -0.01280 -0.01247 1.88505 A50 2.36945 -0.00176 0.00000 -0.03184 -0.03201 2.33744 A51 2.01621 0.00345 0.00000 0.04464 0.04448 2.06069 A52 1.87301 0.00022 0.00000 0.00608 0.00579 1.87879 A53 1.88976 0.00129 0.00000 0.00303 0.00310 1.89286 A54 2.34140 0.00152 0.00000 0.02705 0.02696 2.36835 A55 2.05185 -0.00281 0.00000 -0.02979 -0.02989 2.02196 D1 0.66142 0.00065 0.00000 0.13614 0.13467 0.79609 D2 -1.22090 0.00067 0.00000 0.08333 0.08240 -1.13850 D3 -2.47302 0.00154 0.00000 0.17778 0.17806 -2.29497 D4 -1.37137 0.00021 0.00000 0.15041 0.14982 -1.22156 D5 3.02950 0.00024 0.00000 0.09759 0.09754 3.12704 D6 1.77737 0.00111 0.00000 0.19205 0.19320 1.97057 D7 2.82870 -0.00049 0.00000 0.12127 0.11997 2.94867 D8 0.94638 -0.00047 0.00000 0.06845 0.06770 1.01408 D9 -0.30574 0.00040 0.00000 0.16291 0.16335 -0.14239 D10 0.11268 -0.00071 0.00000 -0.14364 -0.14313 -0.03045 D11 2.28901 -0.00033 0.00000 -0.13546 -0.13494 2.15407 D12 -1.97367 -0.00063 0.00000 -0.14991 -0.14889 -2.12256 D13 2.21856 -0.00025 0.00000 -0.16112 -0.16147 2.05708 D14 -1.88829 0.00013 0.00000 -0.15294 -0.15328 -2.04158 D15 0.13221 -0.00017 0.00000 -0.16739 -0.16723 -0.03502 D16 -2.06033 -0.00036 0.00000 -0.14529 -0.14533 -2.20566 D17 0.11600 0.00002 0.00000 -0.13711 -0.13714 -0.02114 D18 2.13651 -0.00027 0.00000 -0.15156 -0.15109 1.98542 D19 -0.66875 0.00003 0.00000 -0.03965 -0.03974 -0.70848 D20 1.31297 -0.00006 0.00000 0.00755 0.00746 1.32043 D21 2.46536 -0.00089 0.00000 -0.08283 -0.08234 2.38302 D22 -2.83127 0.00045 0.00000 -0.04603 -0.04611 -2.87737 D23 -0.84955 0.00036 0.00000 0.00118 0.00109 -0.84846 D24 0.30284 -0.00047 0.00000 -0.08921 -0.08871 0.21413 D25 1.37010 -0.00066 0.00000 -0.06377 -0.06398 1.30612 D26 -2.93137 -0.00075 0.00000 -0.01656 -0.01678 -2.94815 D27 -1.77898 -0.00159 0.00000 -0.10695 -0.10658 -1.88556 D28 -0.10067 0.00069 0.00000 -0.03679 -0.03632 -0.13699 D29 1.96638 0.00123 0.00000 -0.03246 -0.03214 1.93424 D30 -2.29886 0.00066 0.00000 -0.02600 -0.02561 -2.32447 D31 2.08394 -0.00012 0.00000 -0.04597 -0.04592 2.03802 D32 -2.13219 0.00042 0.00000 -0.04164 -0.04174 -2.17394 D33 -0.11424 -0.00016 0.00000 -0.03518 -0.03522 -0.14946 D34 -2.21214 0.00029 0.00000 -0.02341 -0.02324 -2.23538 D35 -0.14509 0.00083 0.00000 -0.01907 -0.01906 -0.16415 D36 1.87286 0.00025 0.00000 -0.01261 -0.01253 1.86033 D37 1.21596 0.00101 0.00000 0.08052 0.08080 1.29676 D38 3.10384 0.00155 0.00000 0.07687 0.07717 -3.10217 D39 -1.03518 0.00135 0.00000 0.07672 0.07615 -0.95903 D40 -0.92918 -0.00132 0.00000 0.05033 0.05185 -0.87733 D41 0.95870 -0.00078 0.00000 0.04668 0.04822 1.00693 D42 3.10287 -0.00098 0.00000 0.04653 0.04720 -3.13311 D43 -2.90137 -0.00031 0.00000 0.08463 0.08505 -2.81632 D44 -1.01349 0.00022 0.00000 0.08099 0.08142 -0.93206 D45 1.13068 0.00002 0.00000 0.08084 0.08040 1.21108 D46 -1.19140 0.00103 0.00000 0.03040 0.03072 -1.16068 D47 3.08611 0.00011 0.00000 0.02493 0.02510 3.11121 D48 0.97547 0.00022 0.00000 0.01106 0.01107 0.98654 D49 0.88426 0.00114 0.00000 0.02939 0.02976 0.91402 D50 -1.12142 0.00022 0.00000 0.02392 0.02414 -1.09728 D51 3.05112 0.00032 0.00000 0.01005 0.01012 3.06124 D52 -2.15150 0.00024 0.00000 0.01616 0.01654 -2.13496 D53 2.12600 -0.00067 0.00000 0.01069 0.01092 2.13693 D54 0.01536 -0.00057 0.00000 -0.00318 -0.00310 0.01226 D55 1.03627 -0.00053 0.00000 0.08958 0.09072 1.12698 D56 -1.11084 -0.00035 0.00000 0.08370 0.08420 -1.02664 D57 3.06701 0.00004 0.00000 0.08070 0.08074 -3.13544 D58 -0.89175 -0.00091 0.00000 0.06006 0.06165 -0.83010 D59 -3.03887 -0.00073 0.00000 0.05418 0.05514 -2.98373 D60 1.13898 -0.00034 0.00000 0.05117 0.05168 1.19066 D61 2.14578 -0.00005 0.00000 0.07659 0.07759 2.22337 D62 -0.00134 0.00013 0.00000 0.07071 0.07107 0.06974 D63 -2.10667 0.00052 0.00000 0.06771 0.06761 -2.03906 D64 1.14403 -0.00101 0.00000 0.08402 0.08270 1.22673 D65 -0.76410 -0.00078 0.00000 0.07680 0.07556 -0.68853 D66 -2.91308 -0.00064 0.00000 0.09197 0.09125 -2.82182 D67 -1.03231 -0.00085 0.00000 0.07693 0.07636 -0.95595 D68 -2.94044 -0.00062 0.00000 0.06971 0.06922 -2.87122 D69 1.19377 -0.00048 0.00000 0.08489 0.08491 1.27867 D70 3.11720 0.00069 0.00000 0.12308 0.12336 -3.04262 D71 1.20907 0.00093 0.00000 0.11586 0.11622 1.32529 D72 -0.93991 0.00107 0.00000 0.13104 0.13191 -0.80800 D73 -0.08706 0.00013 0.00000 -0.07060 -0.06995 -0.15700 D74 1.61360 0.00032 0.00000 -0.04633 -0.04594 1.56766 D75 -1.62913 0.00039 0.00000 -0.04347 -0.04283 -1.67196 D76 -1.72987 -0.00008 0.00000 -0.02875 -0.02845 -1.75832 D77 -0.02921 0.00011 0.00000 -0.00449 -0.00444 -0.03365 D78 3.01124 0.00018 0.00000 -0.00162 -0.00133 3.00991 D79 1.42951 0.00063 0.00000 -0.01246 -0.01252 1.41699 D80 3.13017 0.00082 0.00000 0.01180 0.01149 -3.14153 D81 -0.11256 0.00089 0.00000 0.01466 0.01459 -0.09797 D82 -1.73155 -0.00160 0.00000 0.00753 0.00890 -1.72265 D83 1.41248 -0.00091 0.00000 0.00976 0.01081 1.42329 D84 0.02979 -0.00017 0.00000 -0.00632 -0.00652 0.02327 D85 -3.10937 0.00052 0.00000 -0.00410 -0.00462 -3.11398 D86 -3.12803 -0.00082 0.00000 -0.02117 -0.02103 3.13413 D87 0.01599 -0.00013 0.00000 -0.01894 -0.01912 -0.00312 D88 1.92668 -0.00002 0.00000 0.01559 0.01447 1.94115 D89 -1.19370 -0.00017 0.00000 -0.00179 -0.00286 -1.19656 D90 0.01938 0.00001 0.00000 0.01390 0.01406 0.03344 D91 -3.10100 -0.00015 0.00000 -0.00349 -0.00327 -3.10427 D92 -3.02926 -0.00009 0.00000 0.00971 0.00970 -3.01956 D93 0.13354 -0.00024 0.00000 -0.00767 -0.00763 0.12591 D94 -0.01716 0.00019 0.00000 0.01500 0.01526 -0.00190 D95 3.12255 -0.00035 0.00000 0.01317 0.01360 3.13615 D96 -0.00044 -0.00009 0.00000 -0.01735 -0.01775 -0.01819 D97 3.12398 0.00009 0.00000 -0.00256 -0.00359 3.12039 Item Value Threshold Converged? Maximum Force 0.014488 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.281327 0.001800 NO RMS Displacement 0.074176 0.001200 NO Predicted change in Energy=-3.548343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.261625 -0.572536 2.233030 2 6 0 3.264591 -0.880703 -0.057276 3 6 0 2.453589 1.377120 0.656072 4 6 0 2.293591 -1.270871 0.962669 5 6 0 0.186580 0.644001 -0.758645 6 6 0 0.081002 -0.650764 -0.378098 7 6 0 3.439253 0.692826 -0.163084 8 6 0 2.333518 1.000832 2.033723 9 6 0 -0.629333 1.473515 0.191873 10 8 0 -1.186062 0.610111 1.155741 11 6 0 -0.762150 -0.700612 0.851536 12 8 0 -1.143154 -1.572173 1.612626 13 8 0 -0.881607 2.662545 0.273493 14 1 0 3.172643 -0.815059 2.845794 15 1 0 1.352560 -0.836097 2.834232 16 1 0 2.992570 -1.310126 -1.054924 17 1 0 4.298671 -1.237718 0.203563 18 1 0 1.741899 2.105734 0.252277 19 1 0 1.563776 -2.058483 0.742567 20 1 0 0.718252 1.079299 -1.605135 21 1 0 0.432906 -1.556242 -0.873209 22 1 0 4.474403 0.890035 0.230022 23 1 0 3.404238 0.994400 -1.238015 24 1 0 1.443720 1.470987 2.524434 25 1 0 3.250393 1.303449 2.611027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.519208 0.000000 3 C 2.514916 2.502869 0.000000 4 C 1.450003 1.461287 2.670479 0.000000 5 C 3.838736 3.505823 2.770960 3.327034 0.000000 6 C 3.402826 3.207965 3.288007 2.660402 1.353653 7 C 2.954540 1.586725 1.452862 2.536921 3.307108 8 C 1.587570 2.962997 1.433155 2.511849 3.540338 9 C 4.087822 4.557090 3.119164 4.082802 1.502429 10 O 3.800757 4.847912 3.753003 3.960222 2.355879 11 C 3.326883 4.131951 3.833557 3.110483 2.302337 12 O 3.602318 4.763918 4.748672 3.510618 3.507498 13 O 4.917870 5.463971 3.594749 5.101824 2.506163 14 H 1.124389 2.905267 3.180813 2.127593 4.902796 15 H 1.121298 3.466796 3.294689 2.139466 4.056965 16 H 3.448037 1.119688 3.230990 2.135602 3.432196 17 H 2.951400 1.124641 3.232100 2.144222 4.623419 18 H 3.371442 3.366485 1.095642 3.494350 2.361704 19 H 2.217321 2.218037 3.550017 1.096087 3.384335 20 H 4.454444 3.566696 2.865859 3.820813 1.090278 21 H 3.736390 3.023333 3.876399 2.629456 2.216950 22 H 3.323784 2.163723 2.121900 3.156300 4.407201 23 H 3.976054 2.220283 2.153548 3.347835 3.271987 24 H 2.220331 3.938432 2.125894 3.267901 3.611497 25 H 2.154034 3.448270 2.112386 3.203073 4.601794 6 7 8 9 10 6 C 0.000000 7 C 3.623440 0.000000 8 C 3.690322 2.478604 0.000000 9 C 2.311278 4.157988 3.520558 0.000000 10 O 2.355402 4.810372 3.648419 1.408706 0.000000 11 C 1.491775 4.541246 3.725003 2.275879 1.410758 12 O 2.512078 5.411268 4.345679 3.399819 2.230012 13 O 3.511296 4.768671 4.024516 1.218235 2.254670 14 H 4.469755 3.376114 2.158947 5.170676 4.887300 15 H 3.459808 3.959267 2.231010 4.030418 3.369489 16 H 3.061058 2.237570 3.913390 4.735118 5.102481 17 H 4.297857 2.144768 3.496058 5.624602 5.865442 18 H 3.279364 2.247186 2.178157 2.454810 3.409705 19 H 2.331562 3.450699 3.408665 4.193806 3.854052 20 H 2.214684 3.103662 3.982025 2.280489 3.386589 21 H 1.090349 3.821087 4.312912 3.382629 3.380943 22 H 4.695300 1.124704 2.801607 5.137123 5.742489 23 H 3.806562 1.116982 3.442492 4.306254 5.191204 24 H 3.844934 3.436632 1.119636 3.120640 3.087099 25 H 4.774815 2.846791 1.124952 4.575315 4.720245 11 12 13 14 15 11 C 0.000000 12 O 1.218212 0.000000 13 O 3.414562 4.449104 0.000000 14 H 4.412795 4.551925 5.928525 0.000000 15 H 2.901972 2.874494 4.877436 1.820241 0.000000 16 H 4.254882 4.928357 5.705791 3.936130 4.247338 17 H 5.130328 5.631232 6.484769 2.903096 3.970050 18 H 3.808537 4.868375 2.682028 4.159854 3.933503 19 H 2.695482 2.884609 5.337419 2.925426 2.431852 20 H 3.375635 4.566084 2.931801 5.424333 4.876379 21 H 2.266055 2.943398 4.565197 4.678300 3.887093 22 H 5.507988 6.287369 5.641855 3.382926 4.416712 23 H 4.959645 5.949136 4.841056 4.472725 4.913583 24 H 3.518564 4.096844 3.448723 2.884173 2.329575 25 H 4.817943 5.345022 4.938080 2.132894 2.868667 16 17 18 19 20 16 H 0.000000 17 H 1.815195 0.000000 18 H 3.865365 4.209290 0.000000 19 H 2.415050 2.905827 4.196763 0.000000 20 H 3.344339 4.632424 2.356141 4.009027 0.000000 21 H 2.577882 4.025548 4.048487 2.035153 2.750130 22 H 2.947477 2.135161 2.990819 4.174711 4.184769 23 H 2.348155 2.803660 2.493873 4.078002 2.712287 24 H 4.790128 4.568837 2.377922 3.955581 4.211064 25 H 4.509595 3.654080 2.912544 4.199810 4.923210 21 22 23 24 25 21 H 0.000000 22 H 4.851297 0.000000 23 H 3.932896 1.819692 0.000000 24 H 4.661527 3.845370 4.269284 0.000000 25 H 5.315634 2.708929 3.864492 1.816490 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.438264 1.032355 1.254400 2 6 0 -2.431887 0.401239 -0.972889 3 6 0 -1.275649 -1.332270 0.413622 4 6 0 -1.558885 1.257556 -0.172921 5 6 0 0.868217 -0.750812 -1.242869 6 6 0 0.752048 0.596025 -1.312967 7 6 0 -2.343605 -1.125387 -0.549433 8 6 0 -1.246773 -0.508362 1.585916 9 6 0 1.789964 -1.076852 -0.102092 10 8 0 2.177819 0.134155 0.504111 11 6 0 1.550629 1.184344 -0.198722 12 8 0 1.767925 2.307636 0.219651 13 8 0 2.232380 -2.115033 0.356759 14 1 0 -2.388895 1.312861 1.785313 15 1 0 -0.597118 1.622753 1.702966 16 1 0 -2.214041 0.515436 -2.065228 17 1 0 -3.515598 0.652230 -0.807384 18 1 0 -0.445981 -2.028141 0.246747 19 1 0 -0.964037 2.035415 -0.665363 20 1 0 0.432405 -1.520876 -1.879874 21 1 0 0.266269 1.217958 -2.065349 22 1 0 -3.340020 -1.346396 -0.076918 23 1 0 -2.237898 -1.754867 -1.466074 24 1 0 -0.301912 -0.639937 2.172012 25 1 0 -2.112943 -0.747519 2.262724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1488229 0.7152678 0.5896248 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.8663783376 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 0.022086 -0.003418 -0.004323 Ang= 2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.483283890804E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 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 0.001562282 -0.007164570 -0.012540999 2 6 -0.009536874 -0.003509402 0.013250024 3 6 0.008094340 -0.001702951 -0.008822722 4 6 0.012485121 0.007335548 -0.002376222 5 6 -0.001361860 0.006043068 0.002238528 6 6 -0.002516161 -0.004047287 -0.000338052 7 6 -0.010877115 0.003614835 0.007441091 8 6 -0.000089275 -0.000681047 0.006338853 9 6 0.004509386 -0.005042661 -0.004814430 10 8 -0.000272757 0.004674583 -0.000542940 11 6 -0.002920359 0.000607035 0.000554590 12 8 0.000746932 -0.001905314 -0.000493419 13 8 -0.001169510 -0.001455017 0.002005735 14 1 -0.000257982 0.000465669 -0.000364160 15 1 0.000893796 0.000295033 -0.001094218 16 1 0.000267514 0.000934879 0.000420838 17 1 -0.001187160 -0.000796464 0.000672016 18 1 0.003015518 -0.000125269 -0.003913425 19 1 0.000922455 0.001062017 0.002510377 20 1 -0.001316758 0.000285848 0.000207081 21 1 0.000366225 0.000758119 -0.000789137 22 1 -0.000347910 0.000071623 -0.000650998 23 1 -0.000908921 0.000388843 0.000386064 24 1 -0.000316711 -0.000011516 0.000309604 25 1 0.000215786 -0.000095602 0.000405920 ------------------------------------------------------------------- Cartesian Forces: Max 0.013250024 RMS 0.004165728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017214629 RMS 0.002205047 Search for a saddle point. Step number 24 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03591 -0.00296 0.00140 0.00423 0.00872 Eigenvalues --- 0.01020 0.01372 0.01512 0.01712 0.02038 Eigenvalues --- 0.02312 0.02451 0.02630 0.02960 0.03196 Eigenvalues --- 0.03496 0.03627 0.03667 0.03720 0.03765 Eigenvalues --- 0.03905 0.03931 0.03987 0.04131 0.04373 Eigenvalues --- 0.04887 0.05123 0.05318 0.06408 0.06724 Eigenvalues --- 0.07053 0.07322 0.07723 0.08249 0.08602 Eigenvalues --- 0.08976 0.09520 0.09658 0.11590 0.11886 Eigenvalues --- 0.12128 0.13424 0.16586 0.19988 0.23792 Eigenvalues --- 0.27274 0.29543 0.30496 0.34442 0.35389 Eigenvalues --- 0.36243 0.36726 0.37700 0.37794 0.38070 Eigenvalues --- 0.38156 0.38342 0.38998 0.39517 0.40782 Eigenvalues --- 0.41807 0.42506 0.43796 0.44917 0.50223 Eigenvalues --- 0.66649 0.94259 1.28928 1.30591 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D92 D80 1 -0.60739 -0.60731 -0.15605 0.13516 0.11184 D93 D75 D6 D86 D9 1 0.10985 -0.10530 -0.09730 -0.09590 -0.09244 RFO step: Lambda0=2.469052249D-04 Lambda=-5.24462966D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07535449 RMS(Int)= 0.00317036 Iteration 2 RMS(Cart)= 0.00387328 RMS(Int)= 0.00086454 Iteration 3 RMS(Cart)= 0.00000873 RMS(Int)= 0.00086450 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74011 -0.01201 0.00000 -0.03119 -0.03101 2.70910 R2 3.00007 0.00047 0.00000 0.02661 0.02679 3.02687 R3 2.12479 -0.00051 0.00000 -0.00071 -0.00071 2.12407 R4 2.11895 -0.00138 0.00000 -0.00371 -0.00371 2.11524 R5 2.76143 -0.01721 0.00000 -0.08836 -0.08844 2.67299 R6 2.99848 0.00061 0.00000 0.00011 -0.00035 2.99813 R7 2.11590 -0.00080 0.00000 0.00047 0.00047 2.11637 R8 2.12526 -0.00068 0.00000 0.00240 0.00240 2.12766 R9 5.23636 0.00059 0.00000 -0.10614 -0.10619 5.13016 R10 2.74551 -0.01414 0.00000 -0.07747 -0.07766 2.66785 R11 2.70827 0.00397 0.00000 0.01573 0.01578 2.72405 R12 2.07046 -0.00060 0.00000 -0.00117 -0.00117 2.06929 R13 5.02743 0.00359 0.00000 -0.02716 -0.02697 5.00046 R14 2.07130 -0.00188 0.00000 -0.00151 -0.00151 2.06979 R15 2.55803 0.00240 0.00000 0.01620 0.01649 2.57452 R16 2.83918 -0.00528 0.00000 -0.04202 -0.04189 2.79729 R17 2.06033 -0.00069 0.00000 -0.00108 -0.00108 2.05924 R18 2.81905 0.00047 0.00000 0.00556 0.00555 2.82460 R19 2.06046 -0.00015 0.00000 -0.00075 -0.00075 2.05971 R20 2.12538 -0.00054 0.00000 0.00136 0.00136 2.12674 R21 2.11079 -0.00024 0.00000 0.00461 0.00461 2.11540 R22 2.11580 0.00038 0.00000 -0.00011 -0.00011 2.11569 R23 2.12585 0.00036 0.00000 -0.00255 -0.00255 2.12330 R24 2.66207 -0.00124 0.00000 0.01059 0.01047 2.67253 R25 2.30213 -0.00104 0.00000 0.00136 0.00136 2.30349 R26 2.66595 0.00165 0.00000 -0.00284 -0.00304 2.66291 R27 2.30209 0.00082 0.00000 0.00187 0.00187 2.30396 A1 1.94584 0.00356 0.00000 0.00512 0.00144 1.94728 A2 1.93448 -0.00065 0.00000 0.00341 0.00427 1.93874 A3 1.95456 -0.00129 0.00000 0.00997 0.01103 1.96559 A4 1.81882 -0.00141 0.00000 -0.01299 -0.01157 1.80725 A5 1.91450 -0.00099 0.00000 -0.01762 -0.01666 1.89783 A6 1.89018 0.00072 0.00000 0.01049 0.00973 1.89991 A7 1.96543 0.00173 0.00000 -0.00457 -0.00510 1.96033 A8 1.93700 0.00000 0.00000 0.02710 0.02765 1.96464 A9 1.94371 -0.00143 0.00000 -0.01177 -0.01200 1.93172 A10 1.92587 -0.00126 0.00000 -0.00955 -0.00979 1.91607 A11 1.80191 0.00052 0.00000 0.00262 0.00307 1.80498 A12 1.88419 0.00039 0.00000 -0.00629 -0.00633 1.87786 A13 1.71386 -0.00058 0.00000 -0.00185 -0.00111 1.71275 A14 1.93132 0.00120 0.00000 -0.02752 -0.02934 1.90198 A15 0.99602 -0.00039 0.00000 0.03730 0.04058 1.03660 A16 2.06594 -0.00207 0.00000 0.00664 0.00658 2.07252 A17 2.14851 -0.00081 0.00000 -0.06529 -0.06672 2.08179 A18 2.06514 0.00283 0.00000 0.06071 0.06186 2.12700 A19 2.09158 -0.00045 0.00000 -0.01818 -0.01866 2.07292 A20 1.88698 0.00139 0.00000 0.00369 0.00242 1.88940 A21 2.10287 -0.00055 0.00000 -0.01121 -0.01086 2.09200 A22 1.70988 -0.00064 0.00000 0.02047 0.02121 1.73109 A23 2.08764 0.00103 0.00000 0.02857 0.02853 2.11617 A24 1.06161 0.00000 0.00000 -0.03216 -0.03143 1.03017 A25 1.74502 -0.00021 0.00000 0.01700 0.01462 1.75964 A26 1.54601 0.00064 0.00000 -0.04539 -0.04454 1.50147 A27 1.46238 -0.00006 0.00000 0.07116 0.07225 1.53463 A28 1.88377 -0.00025 0.00000 -0.00181 -0.00212 1.88165 A29 2.26294 -0.00007 0.00000 -0.00454 -0.00634 2.25659 A30 2.13599 0.00030 0.00000 0.00449 0.00488 2.14087 A31 1.87524 -0.00121 0.00000 -0.02856 -0.03066 1.84457 A32 1.61768 0.00132 0.00000 0.05025 0.05121 1.66889 A33 1.33549 0.00045 0.00000 0.03129 0.03172 1.36721 A34 1.88364 -0.00016 0.00000 -0.00467 -0.00474 1.87891 A35 2.26724 -0.00074 0.00000 -0.01977 -0.01923 2.24800 A36 2.12817 0.00086 0.00000 0.01955 0.01763 2.14580 A37 1.93350 0.00127 0.00000 0.02416 0.02327 1.95677 A38 1.82543 -0.00088 0.00000 -0.01163 -0.01197 1.81346 A39 1.90548 0.00048 0.00000 -0.00798 -0.00755 1.89793 A40 1.92278 0.00001 0.00000 0.02225 0.02277 1.94555 A41 1.97595 -0.00114 0.00000 -0.01509 -0.01507 1.96089 A42 1.89428 0.00027 0.00000 -0.01217 -0.01231 1.88197 A43 1.96566 -0.00395 0.00000 -0.01777 -0.02117 1.94449 A44 1.90197 0.00165 0.00000 0.00236 0.00277 1.90474 A45 1.81222 0.00058 0.00000 0.00408 0.00589 1.81810 A46 1.95804 0.00124 0.00000 0.00081 0.00178 1.95982 A47 1.93306 0.00116 0.00000 0.01116 0.01196 1.94502 A48 1.88583 -0.00062 0.00000 0.00015 -0.00041 1.88542 A49 1.88505 0.00208 0.00000 0.01716 0.01739 1.90244 A50 2.33744 0.00188 0.00000 0.03865 0.03837 2.37581 A51 2.06069 -0.00396 0.00000 -0.05591 -0.05613 2.00455 A52 1.87879 -0.00035 0.00000 -0.01212 -0.01212 1.86667 A53 1.89286 -0.00131 0.00000 0.00148 0.00162 1.89448 A54 2.36835 -0.00157 0.00000 -0.04172 -0.04180 2.32656 A55 2.02196 0.00288 0.00000 0.04021 0.04012 2.06208 D1 0.79609 -0.00001 0.00000 0.10253 0.10288 0.89897 D2 -1.13850 0.00004 0.00000 0.08383 0.08461 -1.05389 D3 -2.29497 -0.00060 0.00000 0.12054 0.12092 -2.17405 D4 -1.22156 -0.00004 0.00000 0.11334 0.11366 -1.10790 D5 3.12704 0.00002 0.00000 0.09464 0.09539 -3.06076 D6 1.97057 -0.00062 0.00000 0.13135 0.13170 2.10227 D7 2.94867 0.00038 0.00000 0.09067 0.09028 3.03894 D8 1.01408 0.00043 0.00000 0.07197 0.07201 1.08608 D9 -0.14239 -0.00020 0.00000 0.10868 0.10832 -0.03407 D10 -0.03045 -0.00012 0.00000 -0.14084 -0.14074 -0.17119 D11 2.15407 -0.00010 0.00000 -0.15071 -0.15129 2.00278 D12 -2.12256 0.00019 0.00000 -0.14751 -0.14761 -2.27018 D13 2.05708 0.00009 0.00000 -0.14188 -0.14180 1.91528 D14 -2.04158 0.00011 0.00000 -0.15176 -0.15235 -2.19393 D15 -0.03502 0.00041 0.00000 -0.14855 -0.14868 -0.18370 D16 -2.20566 -0.00026 0.00000 -0.14451 -0.14386 -2.34951 D17 -0.02114 -0.00024 0.00000 -0.15438 -0.15441 -0.17554 D18 1.98542 0.00006 0.00000 -0.15118 -0.15073 1.83469 D19 -0.70848 -0.00086 0.00000 -0.01310 -0.01286 -0.72135 D20 1.32043 0.00020 0.00000 -0.00203 -0.00336 1.31707 D21 2.38302 -0.00033 0.00000 -0.03210 -0.03233 2.35069 D22 -2.87737 -0.00050 0.00000 -0.01785 -0.01737 -2.89474 D23 -0.84846 0.00055 0.00000 -0.00677 -0.00787 -0.85633 D24 0.21413 0.00003 0.00000 -0.03684 -0.03684 0.17729 D25 1.30612 -0.00004 0.00000 -0.02032 -0.01985 1.28628 D26 -2.94815 0.00102 0.00000 -0.00924 -0.01034 -2.95849 D27 -1.88556 0.00050 0.00000 -0.03931 -0.03932 -1.92488 D28 -0.13699 -0.00029 0.00000 -0.03652 -0.03711 -0.17410 D29 1.93424 -0.00014 0.00000 -0.00471 -0.00511 1.92913 D30 -2.32447 -0.00006 0.00000 -0.02840 -0.02856 -2.35303 D31 2.03802 0.00004 0.00000 -0.01166 -0.01213 2.02589 D32 -2.17394 0.00018 0.00000 0.02015 0.01986 -2.15407 D33 -0.14946 0.00027 0.00000 -0.00353 -0.00359 -0.15305 D34 -2.23538 0.00021 0.00000 -0.02168 -0.02204 -2.25742 D35 -0.16415 0.00035 0.00000 0.01013 0.00995 -0.15419 D36 1.86033 0.00044 0.00000 -0.01355 -0.01349 1.84683 D37 1.29676 -0.00127 0.00000 0.06006 0.06096 1.35772 D38 -3.10217 -0.00141 0.00000 0.05072 0.05103 -3.05115 D39 -0.95903 -0.00119 0.00000 0.05477 0.05371 -0.90532 D40 -0.87733 0.00092 0.00000 0.06539 0.06638 -0.81095 D41 1.00693 0.00078 0.00000 0.05605 0.05645 1.06337 D42 -3.13311 0.00100 0.00000 0.06010 0.05913 -3.07398 D43 -2.81632 -0.00176 0.00000 -0.02839 -0.02691 -2.84323 D44 -0.93206 -0.00190 0.00000 -0.03774 -0.03684 -0.96891 D45 1.21108 -0.00168 0.00000 -0.03369 -0.03416 1.17692 D46 -1.16068 -0.00111 0.00000 0.02376 0.02449 -1.13619 D47 3.11121 -0.00078 0.00000 0.01062 0.01100 3.12221 D48 0.98654 -0.00035 0.00000 0.02059 0.02099 1.00753 D49 0.91402 -0.00100 0.00000 -0.00822 -0.00924 0.90477 D50 -1.09728 -0.00067 0.00000 -0.02137 -0.02273 -1.12001 D51 3.06124 -0.00024 0.00000 -0.01140 -0.01274 3.04850 D52 -2.13496 -0.00045 0.00000 -0.03813 -0.03740 -2.17236 D53 2.13693 -0.00012 0.00000 -0.05127 -0.05088 2.08604 D54 0.01226 0.00031 0.00000 -0.04131 -0.04090 -0.02864 D55 1.12698 0.00018 0.00000 0.09578 0.09444 1.22143 D56 -1.02664 0.00006 0.00000 0.10560 0.10537 -0.92127 D57 -3.13544 -0.00081 0.00000 0.09702 0.09617 -3.03927 D58 -0.83010 0.00135 0.00000 0.11428 0.11327 -0.71683 D59 -2.98373 0.00123 0.00000 0.12410 0.12420 -2.85953 D60 1.19066 0.00036 0.00000 0.11553 0.11500 1.30566 D61 2.22337 0.00064 0.00000 0.13608 0.13519 2.35855 D62 0.06974 0.00052 0.00000 0.14590 0.14612 0.21585 D63 -2.03906 -0.00035 0.00000 0.13732 0.13691 -1.90214 D64 1.22673 0.00075 0.00000 0.08679 0.08516 1.31190 D65 -0.68853 0.00065 0.00000 0.07877 0.07830 -0.61023 D66 -2.82182 0.00014 0.00000 0.07433 0.07312 -2.74870 D67 -0.95595 0.00102 0.00000 0.09560 0.09456 -0.86140 D68 -2.87122 0.00092 0.00000 0.08757 0.08770 -2.78352 D69 1.27867 0.00041 0.00000 0.08313 0.08251 1.36119 D70 -3.04262 -0.00053 0.00000 0.06907 0.06846 -2.97417 D71 1.32529 -0.00062 0.00000 0.06105 0.06160 1.38689 D72 -0.80800 -0.00113 0.00000 0.05661 0.05641 -0.75158 D73 -0.15700 -0.00006 0.00000 -0.08403 -0.08400 -0.24101 D74 1.56766 0.00090 0.00000 -0.04053 -0.04047 1.52719 D75 -1.67196 0.00053 0.00000 -0.09696 -0.09616 -1.76812 D76 -1.75832 -0.00063 0.00000 -0.04084 -0.04081 -1.79913 D77 -0.03365 0.00033 0.00000 0.00266 0.00272 -0.03093 D78 3.00991 -0.00004 0.00000 -0.05377 -0.05297 2.95694 D79 1.41699 -0.00032 0.00000 0.02256 0.02185 1.43884 D80 -3.14153 0.00064 0.00000 0.06606 0.06538 -3.07615 D81 -0.09797 0.00027 0.00000 0.00963 0.00969 -0.08828 D82 -1.72265 -0.00025 0.00000 -0.00812 -0.00633 -1.72898 D83 1.42329 0.00005 0.00000 0.02024 0.02195 1.44523 D84 0.02327 -0.00027 0.00000 -0.00502 -0.00520 0.01807 D85 -3.11398 0.00003 0.00000 0.02334 0.02308 -3.09090 D86 3.13413 -0.00056 0.00000 -0.06301 -0.06305 3.07108 D87 -0.00312 -0.00026 0.00000 -0.03466 -0.03476 -0.03789 D88 1.94115 -0.00115 0.00000 -0.01245 -0.01423 1.92693 D89 -1.19656 -0.00072 0.00000 -0.00365 -0.00528 -1.20184 D90 0.03344 -0.00032 0.00000 0.00064 0.00073 0.03418 D91 -3.10427 0.00011 0.00000 0.00944 0.00968 -3.09459 D92 -3.01956 0.00012 0.00000 0.05415 0.05482 -2.96474 D93 0.12591 0.00055 0.00000 0.06295 0.06377 0.18968 D94 -0.00190 0.00008 0.00000 0.00534 0.00557 0.00367 D95 3.13615 -0.00015 0.00000 -0.01756 -0.01580 3.12035 D96 -0.01819 0.00011 0.00000 -0.00396 -0.00409 -0.02228 D97 3.12039 -0.00023 0.00000 -0.01098 -0.01166 3.10872 Item Value Threshold Converged? Maximum Force 0.017215 0.000450 NO RMS Force 0.002205 0.000300 NO Maximum Displacement 0.321842 0.001800 NO RMS Displacement 0.075555 0.001200 NO Predicted change in Energy=-4.126910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325564 -0.625519 2.198416 2 6 0 3.248727 -0.867192 -0.059289 3 6 0 2.419559 1.365802 0.663772 4 6 0 2.322797 -1.284470 0.925242 5 6 0 0.231795 0.614225 -0.757062 6 6 0 0.072532 -0.667186 -0.322668 7 6 0 3.398210 0.711297 -0.115297 8 6 0 2.246075 0.966180 2.037868 9 6 0 -0.533930 1.498343 0.150227 10 8 0 -1.139018 0.711470 1.157593 11 6 0 -0.771949 -0.626303 0.909950 12 8 0 -1.159427 -1.482299 1.686856 13 8 0 -0.779112 2.690622 0.215040 14 1 0 3.299560 -0.787679 2.735479 15 1 0 1.487477 -0.962542 2.859428 16 1 0 2.999644 -1.260728 -1.077790 17 1 0 4.287108 -1.219038 0.196925 18 1 0 1.774982 2.116140 0.194110 19 1 0 1.569862 -2.049959 0.708979 20 1 0 0.734709 0.982412 -1.650914 21 1 0 0.352090 -1.596367 -0.819118 22 1 0 4.434310 0.899082 0.281961 23 1 0 3.377508 1.036798 -1.186151 24 1 0 1.278318 1.330423 2.467081 25 1 0 3.080082 1.349960 2.685654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.451095 0.000000 3 C 2.515815 2.489297 0.000000 4 C 1.433596 1.414485 2.664896 0.000000 5 C 3.828274 3.432690 2.714765 3.287473 0.000000 6 C 3.381383 3.193365 3.258011 2.646131 1.362380 7 C 2.879395 1.586541 1.411766 2.494459 3.232255 8 C 1.601749 2.960512 1.441504 2.511822 3.463066 9 C 4.108841 4.466335 3.000732 4.062707 1.480261 10 O 3.856706 4.819261 3.651778 4.002740 2.356797 11 C 3.354807 4.142859 3.770252 3.163995 2.307670 12 O 3.625042 4.781129 4.686953 3.570025 3.507656 13 O 4.956772 5.381151 3.491132 5.091914 2.505662 14 H 1.124011 2.796361 3.115101 2.116087 4.855344 15 H 1.119335 3.410279 3.333297 2.131308 4.140282 16 H 3.404615 1.119936 3.204403 2.114432 3.358467 17 H 2.864592 1.125911 3.222899 2.096007 4.551539 18 H 3.440505 3.337125 1.095020 3.521194 2.354124 19 H 2.195117 2.192660 3.520149 1.095287 3.322285 20 H 4.464707 3.503512 2.888508 3.781185 1.089704 21 H 3.733987 3.082132 3.904847 2.650237 2.214732 22 H 3.231721 2.154480 2.103053 3.104867 4.338415 23 H 3.914739 2.216209 2.109058 3.310391 3.202842 24 H 2.234863 3.885173 2.134386 3.210276 3.464570 25 H 2.170072 3.532551 2.127099 3.257722 4.528393 6 7 8 9 10 6 C 0.000000 7 C 3.606016 0.000000 8 C 3.600597 2.455301 0.000000 9 C 2.298030 4.018914 3.402177 0.000000 10 O 2.357906 4.712397 3.506938 1.414244 0.000000 11 C 1.494712 4.497836 3.593976 2.268909 1.409150 12 O 2.494057 5.369514 4.209003 3.411261 2.256803 13 O 3.505611 4.634314 3.930414 1.218953 2.221482 14 H 4.447526 3.222358 2.161601 5.158011 4.943495 15 H 3.495002 3.911730 2.229440 4.181126 3.549230 16 H 3.080663 2.230276 3.903116 4.648294 5.100492 17 H 4.282192 2.147979 3.511419 5.534324 5.838886 18 H 3.303377 2.168913 2.223461 2.390538 3.375321 19 H 2.284371 3.412745 3.364567 4.162762 3.894198 20 H 2.218984 3.086400 3.986427 2.262684 3.387031 21 H 1.089950 3.885811 4.279742 3.361828 3.384804 22 H 4.673744 1.125424 2.806437 5.005984 5.644813 23 H 3.817333 1.119423 3.417518 4.159120 5.098822 24 H 3.636903 3.397931 1.119575 2.946227 2.818045 25 H 4.707891 2.890402 1.123602 4.417181 4.532487 11 12 13 14 15 11 C 0.000000 12 O 1.219202 0.000000 13 O 3.388944 4.441189 0.000000 14 H 4.464950 4.632998 5.923408 0.000000 15 H 3.003087 2.941288 5.047359 1.824715 0.000000 16 H 4.310280 4.999023 5.618147 3.854186 4.228150 17 H 5.143325 5.652782 6.399403 2.757821 3.872034 18 H 3.810547 4.877275 2.617988 4.149104 4.082262 19 H 2.747956 2.954235 5.313640 2.948205 2.411161 20 H 3.378758 4.561060 2.948122 5.380719 4.969175 21 H 2.279070 2.928755 4.552733 4.687933 3.901608 22 H 5.461346 6.239760 5.513063 3.186311 4.335067 23 H 4.937361 5.931594 4.687853 4.325966 4.892473 24 H 3.233733 3.802994 3.339887 2.940037 2.335675 25 H 4.679410 5.195452 4.774378 2.149454 2.813228 16 17 18 19 20 16 H 0.000000 17 H 1.812236 0.000000 18 H 3.810612 4.175427 0.000000 19 H 2.420682 2.887223 4.202802 0.000000 20 H 3.238839 4.569511 2.402420 3.932156 0.000000 21 H 2.681251 4.081555 4.102921 2.005939 2.736491 22 H 2.927793 2.124931 2.925914 4.133310 4.174925 23 H 2.330912 2.798047 2.374487 4.048107 2.683906 24 H 4.716263 4.550404 2.455692 3.821375 4.168274 25 H 4.581012 3.774975 2.915152 4.212773 4.943854 21 22 23 24 25 21 H 0.000000 22 H 4.909599 0.000000 23 H 4.027583 1.814153 0.000000 24 H 4.497010 3.862782 4.223614 0.000000 25 H 5.329748 2.795526 3.895820 1.815078 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.514398 1.076710 1.176562 2 6 0 -2.423708 0.312104 -0.967360 3 6 0 -1.198150 -1.315073 0.463339 4 6 0 -1.613083 1.219822 -0.246455 5 6 0 0.832890 -0.737651 -1.242947 6 6 0 0.736825 0.619930 -1.304789 7 6 0 -2.268620 -1.178597 -0.446909 8 6 0 -1.130074 -0.421589 1.592491 9 6 0 1.735688 -1.076986 -0.120014 10 8 0 2.160556 0.117657 0.506407 11 6 0 1.550094 1.183403 -0.184407 12 8 0 1.752580 2.317881 0.213607 13 8 0 2.202266 -2.098235 0.354539 14 1 0 -2.511455 1.239252 1.669368 15 1 0 -0.768565 1.778042 1.629086 16 1 0 -2.234896 0.349988 -2.070615 17 1 0 -3.514773 0.534748 -0.800978 18 1 0 -0.413632 -2.051686 0.260848 19 1 0 -1.015823 1.980325 -0.760819 20 1 0 0.426382 -1.489736 -1.918650 21 1 0 0.294821 1.238473 -2.085833 22 1 0 -3.257307 -1.397880 0.044001 23 1 0 -2.165975 -1.859013 -1.329862 24 1 0 -0.118964 -0.421079 2.073226 25 1 0 -1.887816 -0.692294 2.376728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1603919 0.7330329 0.6000187 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.1709230417 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.011711 -0.002962 -0.006004 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.332906757490E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9999 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 -0.000357738 0.007358045 0.007406359 2 6 0.016578889 -0.001342813 -0.016909817 3 6 -0.013039007 0.012195585 0.012889837 4 6 -0.015502957 -0.009640834 0.012420657 5 6 0.001199103 -0.007773916 -0.002221775 6 6 -0.003621016 0.005140008 -0.005472504 7 6 0.019282685 -0.004960802 -0.016961188 8 6 -0.002843957 -0.003315375 0.000696382 9 6 -0.008221390 0.006538071 0.006645136 10 8 0.002249061 -0.006955741 -0.000391907 11 6 0.001061748 -0.003240333 -0.000485043 12 8 -0.001577340 0.003272750 0.000669020 13 8 0.002072195 0.002635708 -0.002273077 14 1 -0.000281435 -0.000298907 0.000446757 15 1 0.000371985 0.000417749 0.000006214 16 1 -0.000068144 0.000218716 -0.000584207 17 1 0.001515147 0.000649131 -0.000774246 18 1 -0.002134745 0.001755313 0.002939752 19 1 0.000371414 -0.001692384 0.001855641 20 1 0.000907279 0.000553287 0.000786500 21 1 0.000627096 0.000027491 0.000845341 22 1 0.000747455 -0.000461861 0.000424477 23 1 0.000755742 -0.000487466 -0.001262945 24 1 -0.000219908 0.000553229 -0.000393146 25 1 0.000127840 -0.001144651 -0.000302217 ------------------------------------------------------------------- Cartesian Forces: Max 0.019282685 RMS 0.006076635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027701022 RMS 0.003254945 Search for a saddle point. Step number 25 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03558 -0.00735 0.00135 0.00428 0.00885 Eigenvalues --- 0.01024 0.01371 0.01516 0.01717 0.02045 Eigenvalues --- 0.02351 0.02478 0.02712 0.02992 0.03282 Eigenvalues --- 0.03532 0.03631 0.03688 0.03715 0.03768 Eigenvalues --- 0.03932 0.03939 0.04075 0.04154 0.04388 Eigenvalues --- 0.04916 0.05161 0.05321 0.06419 0.06716 Eigenvalues --- 0.07046 0.07331 0.07725 0.08282 0.08592 Eigenvalues --- 0.09052 0.09637 0.09663 0.11596 0.11915 Eigenvalues --- 0.12147 0.13371 0.16542 0.20163 0.24908 Eigenvalues --- 0.27335 0.29474 0.30462 0.34622 0.35377 Eigenvalues --- 0.36517 0.36795 0.37700 0.37794 0.38070 Eigenvalues --- 0.38155 0.38342 0.38976 0.39782 0.40833 Eigenvalues --- 0.41912 0.42534 0.43741 0.45375 0.50248 Eigenvalues --- 0.66622 0.94170 1.28940 1.30591 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D93 1 0.60526 0.60263 0.15283 -0.13472 -0.10955 D80 D6 D75 D9 D86 1 -0.10813 0.10452 0.10146 0.09849 0.09382 RFO step: Lambda0=7.558311170D-05 Lambda=-1.02931222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.06652833 RMS(Int)= 0.00252611 Iteration 2 RMS(Cart)= 0.00318512 RMS(Int)= 0.00070813 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00070811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70910 0.00846 0.00000 0.00284 0.00272 2.71182 R2 3.02687 -0.00134 0.00000 -0.02076 -0.02026 3.00660 R3 2.12407 0.00001 0.00000 0.00182 0.00182 2.12589 R4 2.11524 -0.00040 0.00000 -0.00285 -0.00285 2.11238 R5 2.67299 0.02631 0.00000 0.11807 0.11794 2.79093 R6 2.99813 0.00354 0.00000 -0.00277 -0.00242 2.99570 R7 2.11637 0.00047 0.00000 -0.00427 -0.00427 2.11211 R8 2.12766 0.00102 0.00000 -0.00235 -0.00235 2.12531 R9 5.13016 0.00241 0.00000 -0.12522 -0.12538 5.00478 R10 2.66785 0.02770 0.00000 0.12190 0.12221 2.79006 R11 2.72405 0.00232 0.00000 0.00825 0.00868 2.73273 R12 2.06929 0.00120 0.00000 -0.00106 -0.00106 2.06823 R13 5.00046 0.00406 0.00000 0.08561 0.08536 5.08582 R14 2.06979 0.00056 0.00000 -0.00279 -0.00279 2.06701 R15 2.57452 -0.00015 0.00000 -0.00325 -0.00353 2.57100 R16 2.79729 0.00765 0.00000 0.03654 0.03674 2.83402 R17 2.05924 -0.00004 0.00000 -0.00072 -0.00072 2.05852 R18 2.82460 0.00055 0.00000 -0.01304 -0.01298 2.81161 R19 2.05971 -0.00025 0.00000 -0.00021 -0.00021 2.05949 R20 2.12674 0.00076 0.00000 -0.00354 -0.00354 2.12320 R21 2.11540 0.00105 0.00000 -0.00402 -0.00402 2.11139 R22 2.11569 0.00022 0.00000 0.00470 0.00470 2.12039 R23 2.12330 -0.00047 0.00000 -0.00064 -0.00064 2.12266 R24 2.67253 0.00059 0.00000 -0.01007 -0.01036 2.66217 R25 2.30349 0.00204 0.00000 0.00123 0.00123 2.30472 R26 2.66291 -0.00316 0.00000 0.00288 0.00250 2.66541 R27 2.30396 -0.00137 0.00000 -0.00059 -0.00059 2.30337 A1 1.94728 -0.00015 0.00000 -0.01934 -0.02198 1.92530 A2 1.93874 0.00015 0.00000 -0.01071 -0.01010 1.92864 A3 1.96559 0.00024 0.00000 0.01828 0.01901 1.98460 A4 1.80725 0.00050 0.00000 0.00573 0.00562 1.81287 A5 1.89783 -0.00050 0.00000 0.00729 0.00893 1.90676 A6 1.89991 -0.00025 0.00000 -0.00192 -0.00229 1.89762 A7 1.96033 -0.00210 0.00000 -0.00779 -0.00842 1.95190 A8 1.96464 0.00037 0.00000 -0.00524 -0.00531 1.95933 A9 1.93172 0.00189 0.00000 -0.00859 -0.00815 1.92357 A10 1.91607 0.00091 0.00000 0.00633 0.00686 1.92293 A11 1.80498 -0.00061 0.00000 0.00737 0.00713 1.81211 A12 1.87786 -0.00045 0.00000 0.00968 0.00953 1.88738 A13 1.71275 0.00135 0.00000 0.05281 0.05401 1.76675 A14 1.90198 -0.00294 0.00000 -0.06025 -0.06031 1.84167 A15 1.03660 0.00115 0.00000 0.06624 0.06504 1.10164 A16 2.07252 0.00151 0.00000 0.00644 0.00553 2.07805 A17 2.08179 0.00101 0.00000 0.02638 0.02322 2.10501 A18 2.12700 -0.00252 0.00000 -0.02881 -0.02689 2.10011 A19 2.07292 0.00107 0.00000 -0.01885 -0.01994 2.05298 A20 1.88940 -0.00284 0.00000 -0.01199 -0.01237 1.87703 A21 2.09200 -0.00064 0.00000 0.00063 0.00131 2.09332 A22 1.73109 0.00144 0.00000 0.02671 0.02774 1.75883 A23 2.11617 -0.00042 0.00000 0.02070 0.02036 2.13654 A24 1.03017 0.00110 0.00000 0.02803 0.02720 1.05737 A25 1.75964 0.00145 0.00000 0.03873 0.03812 1.79776 A26 1.50147 -0.00005 0.00000 -0.01037 -0.00987 1.49160 A27 1.53463 -0.00134 0.00000 0.01019 0.00963 1.54427 A28 1.88165 -0.00015 0.00000 0.00265 0.00220 1.88385 A29 2.25659 0.00085 0.00000 0.01175 0.01150 2.26810 A30 2.14087 -0.00071 0.00000 -0.01864 -0.01902 2.12185 A31 1.84457 0.00070 0.00000 -0.03435 -0.03415 1.81042 A32 1.66889 -0.00057 0.00000 0.00895 0.00857 1.67746 A33 1.36721 -0.00054 0.00000 0.03468 0.03521 1.40242 A34 1.87891 -0.00010 0.00000 0.00237 0.00230 1.88121 A35 2.24800 0.00143 0.00000 0.00867 0.00933 2.25733 A36 2.14580 -0.00128 0.00000 -0.01330 -0.01403 2.13178 A37 1.95677 -0.00309 0.00000 -0.01925 -0.01921 1.93755 A38 1.81346 0.00046 0.00000 0.00754 0.00726 1.82072 A39 1.89793 0.00060 0.00000 0.01276 0.01267 1.91060 A40 1.94555 0.00051 0.00000 -0.01175 -0.01206 1.93349 A41 1.96089 0.00201 0.00000 0.00001 0.00034 1.96123 A42 1.88197 -0.00054 0.00000 0.01274 0.01266 1.89463 A43 1.94449 0.00356 0.00000 0.02597 0.02304 1.96753 A44 1.90474 -0.00095 0.00000 0.00975 0.01145 1.91619 A45 1.81810 -0.00149 0.00000 -0.01804 -0.01775 1.80036 A46 1.95982 -0.00149 0.00000 -0.03163 -0.03077 1.92904 A47 1.94502 -0.00049 0.00000 0.00957 0.01025 1.95526 A48 1.88542 0.00080 0.00000 0.00533 0.00494 1.89036 A49 1.90244 -0.00314 0.00000 -0.01959 -0.01919 1.88324 A50 2.37581 -0.00235 0.00000 -0.02383 -0.02403 2.35178 A51 2.00455 0.00549 0.00000 0.04332 0.04312 2.04768 A52 1.86667 0.00235 0.00000 0.01499 0.01478 1.88145 A53 1.89448 0.00103 0.00000 -0.00109 -0.00093 1.89355 A54 2.32656 0.00340 0.00000 0.04716 0.04701 2.37357 A55 2.06208 -0.00442 0.00000 -0.04589 -0.04603 2.01605 D1 0.89897 0.00077 0.00000 0.10379 0.10276 1.00172 D2 -1.05389 0.00038 0.00000 0.08920 0.08770 -0.96619 D3 -2.17405 0.00052 0.00000 0.06246 0.06211 -2.11194 D4 -1.10790 0.00015 0.00000 0.11510 0.11493 -0.99296 D5 -3.06076 -0.00024 0.00000 0.10050 0.09988 -2.96088 D6 2.10227 -0.00010 0.00000 0.07376 0.07429 2.17656 D7 3.03894 0.00019 0.00000 0.11233 0.11175 -3.13249 D8 1.08608 -0.00020 0.00000 0.09773 0.09669 1.18278 D9 -0.03407 -0.00006 0.00000 0.07099 0.07110 0.03703 D10 -0.17119 -0.00005 0.00000 -0.12573 -0.12595 -0.29715 D11 2.00278 -0.00016 0.00000 -0.14121 -0.14105 1.86173 D12 -2.27018 -0.00041 0.00000 -0.13984 -0.13937 -2.40954 D13 1.91528 0.00036 0.00000 -0.14475 -0.14543 1.76985 D14 -2.19393 0.00024 0.00000 -0.16022 -0.16052 -2.35446 D15 -0.18370 -0.00001 0.00000 -0.15886 -0.15884 -0.34254 D16 -2.34951 0.00011 0.00000 -0.14099 -0.14134 -2.49085 D17 -0.17554 -0.00001 0.00000 -0.15646 -0.15643 -0.33197 D18 1.83469 -0.00026 0.00000 -0.15510 -0.15475 1.67994 D19 -0.72135 0.00109 0.00000 -0.01965 -0.01893 -0.74028 D20 1.31707 -0.00091 0.00000 -0.02442 -0.02430 1.29277 D21 2.35069 0.00134 0.00000 0.02143 0.02196 2.37265 D22 -2.89474 0.00125 0.00000 -0.01789 -0.01738 -2.91213 D23 -0.85633 -0.00076 0.00000 -0.02265 -0.02276 -0.87908 D24 0.17729 0.00149 0.00000 0.02320 0.02351 0.20080 D25 1.28628 0.00025 0.00000 -0.02066 -0.02025 1.26602 D26 -2.95849 -0.00176 0.00000 -0.02542 -0.02562 -2.98412 D27 -1.92488 0.00049 0.00000 0.02043 0.02064 -1.90424 D28 -0.17410 0.00111 0.00000 -0.02193 -0.02143 -0.19553 D29 1.92913 0.00038 0.00000 -0.04153 -0.04141 1.88772 D30 -2.35303 0.00024 0.00000 -0.01787 -0.01764 -2.37067 D31 2.02589 0.00073 0.00000 -0.02972 -0.02939 1.99649 D32 -2.15407 -0.00001 0.00000 -0.04932 -0.04937 -2.20345 D33 -0.15305 -0.00015 0.00000 -0.02566 -0.02560 -0.17865 D34 -2.25742 0.00029 0.00000 -0.01222 -0.01176 -2.26918 D35 -0.15419 -0.00045 0.00000 -0.03181 -0.03174 -0.18593 D36 1.84683 -0.00058 0.00000 -0.00816 -0.00797 1.83887 D37 1.35772 0.00137 0.00000 0.01896 0.01844 1.37616 D38 -3.05115 0.00119 0.00000 0.01931 0.01828 -3.03286 D39 -0.90532 0.00063 0.00000 0.00038 -0.00107 -0.90638 D40 -0.81095 0.00017 0.00000 0.00908 0.01087 -0.80008 D41 1.06337 -0.00001 0.00000 0.00943 0.01071 1.07408 D42 -3.07398 -0.00057 0.00000 -0.00949 -0.00864 -3.08262 D43 -2.84323 0.00156 0.00000 0.00720 0.00920 -2.83402 D44 -0.96891 0.00138 0.00000 0.00755 0.00904 -0.95986 D45 1.17692 0.00082 0.00000 -0.01138 -0.01031 1.16662 D46 -1.13619 0.00087 0.00000 0.01709 0.01717 -1.11902 D47 3.12221 0.00193 0.00000 0.02746 0.02760 -3.13337 D48 1.00753 0.00084 0.00000 0.01942 0.01968 1.02721 D49 0.90477 -0.00114 0.00000 -0.01739 -0.01689 0.88788 D50 -1.12001 -0.00007 0.00000 -0.00702 -0.00646 -1.12647 D51 3.04850 -0.00116 0.00000 -0.01506 -0.01438 3.03411 D52 -2.17236 -0.00106 0.00000 -0.08520 -0.08605 -2.25841 D53 2.08604 0.00001 0.00000 -0.07483 -0.07562 2.01042 D54 -0.02864 -0.00108 0.00000 -0.08287 -0.08354 -0.11218 D55 1.22143 0.00002 0.00000 0.11082 0.11212 1.33355 D56 -0.92127 -0.00030 0.00000 0.10198 0.10307 -0.81820 D57 -3.03927 0.00008 0.00000 0.11065 0.11119 -2.92808 D58 -0.71683 -0.00046 0.00000 0.08291 0.08382 -0.63302 D59 -2.85953 -0.00078 0.00000 0.07407 0.07477 -2.78477 D60 1.30566 -0.00039 0.00000 0.08275 0.08288 1.38854 D61 2.35855 -0.00040 0.00000 0.15474 0.15471 2.51326 D62 0.21585 -0.00072 0.00000 0.14590 0.14566 0.36151 D63 -1.90214 -0.00033 0.00000 0.15457 0.15378 -1.74837 D64 1.31190 -0.00209 0.00000 0.00156 0.00051 1.31240 D65 -0.61023 -0.00193 0.00000 0.00319 0.00237 -0.60786 D66 -2.74870 -0.00073 0.00000 0.01892 0.01789 -2.73082 D67 -0.86140 -0.00283 0.00000 0.01436 0.01436 -0.84703 D68 -2.78352 -0.00267 0.00000 0.01598 0.01623 -2.76729 D69 1.36119 -0.00148 0.00000 0.03172 0.03174 1.39293 D70 -2.97417 -0.00128 0.00000 0.01091 0.01050 -2.96367 D71 1.38689 -0.00113 0.00000 0.01254 0.01237 1.39926 D72 -0.75158 0.00007 0.00000 0.02827 0.02788 -0.72370 D73 -0.24101 0.00044 0.00000 -0.01363 -0.01295 -0.25396 D74 1.52719 0.00003 0.00000 -0.01598 -0.01566 1.51153 D75 -1.76812 0.00023 0.00000 -0.03385 -0.03381 -1.80194 D76 -1.79913 0.00005 0.00000 -0.01542 -0.01504 -1.81417 D77 -0.03093 -0.00035 0.00000 -0.01776 -0.01774 -0.04868 D78 2.95694 -0.00015 0.00000 -0.03564 -0.03589 2.92104 D79 1.43884 0.00013 0.00000 0.03586 0.03661 1.47544 D80 -3.07615 -0.00028 0.00000 0.03351 0.03390 -3.04225 D81 -0.08828 -0.00008 0.00000 0.01564 0.01575 -0.07253 D82 -1.72898 -0.00096 0.00000 -0.02477 -0.02442 -1.75340 D83 1.44523 -0.00146 0.00000 -0.02161 -0.02150 1.42373 D84 0.01807 0.00055 0.00000 0.01263 0.01252 0.03058 D85 -3.09090 0.00005 0.00000 0.01579 0.01543 -3.07547 D86 3.07108 0.00059 0.00000 -0.03256 -0.03200 3.03908 D87 -0.03789 0.00008 0.00000 -0.02940 -0.02908 -0.06697 D88 1.92693 0.00059 0.00000 -0.01581 -0.01579 1.91114 D89 -1.20184 0.00036 0.00000 -0.03326 -0.03341 -1.23525 D90 0.03418 0.00008 0.00000 0.01716 0.01714 0.05131 D91 -3.09459 -0.00015 0.00000 -0.00030 -0.00048 -3.09507 D92 -2.96474 -0.00039 0.00000 0.03149 0.03133 -2.93341 D93 0.18968 -0.00063 0.00000 0.01403 0.01370 0.20339 D94 0.00367 -0.00050 0.00000 -0.00167 -0.00160 0.00207 D95 3.12035 -0.00024 0.00000 -0.00520 -0.00509 3.11525 D96 -0.02228 0.00027 0.00000 -0.00903 -0.00904 -0.03132 D97 3.10872 0.00052 0.00000 0.00611 0.00524 3.11397 Item Value Threshold Converged? Maximum Force 0.027701 0.000450 NO RMS Force 0.003255 0.000300 NO Maximum Displacement 0.362487 0.001800 NO RMS Displacement 0.066760 0.001200 NO Predicted change in Energy=-7.563125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353993 -0.638789 2.194697 2 6 0 3.319364 -0.876601 -0.089519 3 6 0 2.385448 1.353495 0.635706 4 6 0 2.336828 -1.307867 0.925301 5 6 0 0.235442 0.615331 -0.723223 6 6 0 0.030101 -0.661706 -0.301315 7 6 0 3.456311 0.701781 -0.144281 8 6 0 2.148397 0.926438 1.996817 9 6 0 -0.514594 1.531925 0.196779 10 8 0 -1.127675 0.742407 1.189451 11 6 0 -0.796025 -0.604659 0.934783 12 8 0 -1.233502 -1.413327 1.735012 13 8 0 -0.713001 2.734632 0.236349 14 1 0 3.370966 -0.719380 2.668871 15 1 0 1.590564 -1.022553 2.915416 16 1 0 3.083062 -1.278515 -1.105311 17 1 0 4.349983 -1.226116 0.194278 18 1 0 1.781113 2.151826 0.193794 19 1 0 1.595628 -2.088047 0.729429 20 1 0 0.716462 0.984197 -1.628308 21 1 0 0.250050 -1.600722 -0.808874 22 1 0 4.462885 0.909297 0.309715 23 1 0 3.470831 1.037573 -1.209827 24 1 0 1.116582 1.218784 2.326835 25 1 0 2.888262 1.374065 2.713720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.491212 0.000000 3 C 2.529949 2.524179 0.000000 4 C 1.435035 1.476897 2.677513 0.000000 5 C 3.817765 3.483966 2.648414 3.291222 0.000000 6 C 3.410437 3.303073 3.238318 2.691301 1.360512 7 C 2.912568 1.585258 1.476435 2.536914 3.273629 8 C 1.591026 2.995816 1.446096 2.485110 3.339880 9 C 4.114908 4.536761 2.938492 4.089715 1.499701 10 O 3.878175 4.902358 3.608614 4.034375 2.352139 11 C 3.392811 4.249656 3.747744 3.210819 2.302451 12 O 3.698830 4.934124 4.686212 3.662515 3.509440 13 O 4.962011 5.422838 3.415759 5.110569 2.512322 14 H 1.124975 2.763348 3.066239 2.110875 4.808249 15 H 1.117826 3.469825 3.387407 2.144498 4.214109 16 H 3.439599 1.117679 3.231916 2.163587 3.441160 17 H 2.886279 1.124668 3.272408 2.143332 4.600237 18 H 3.481283 3.408497 1.094458 3.579580 2.364495 19 H 2.196014 2.260430 3.532253 1.093812 3.356866 20 H 4.464410 3.550428 2.836839 3.794741 1.089322 21 H 3.791218 3.234581 3.920986 2.729061 2.217755 22 H 3.224461 2.157883 2.149262 3.132871 4.361725 23 H 3.955793 2.223083 2.164222 3.368356 3.298911 24 H 2.235894 3.883510 2.118510 3.136441 3.231627 25 H 2.146255 3.620704 2.138080 3.270364 4.407460 6 7 8 9 10 6 C 0.000000 7 C 3.690891 0.000000 8 C 3.505822 2.519010 0.000000 9 C 2.314477 4.071062 3.270821 0.000000 10 O 2.352522 4.774246 3.379106 1.408760 0.000000 11 C 1.487842 4.577502 3.484508 2.277903 1.410473 12 O 2.511624 5.477205 4.120714 3.399633 2.226214 13 O 3.518010 4.654087 3.815287 1.219605 2.247069 14 H 4.470650 3.152904 2.157557 5.126128 4.956136 15 H 3.593413 3.976944 2.225661 4.283461 3.671903 16 H 3.216743 2.232592 3.919007 4.747330 5.203880 17 H 4.384696 2.151757 3.567859 5.592040 5.905099 18 H 3.350692 2.241252 2.210738 2.377931 3.382136 19 H 2.355368 3.465350 3.316466 4.223855 3.954677 20 H 2.222836 3.128717 3.898116 2.268579 3.376251 21 H 1.089837 4.002914 4.226365 3.377794 3.373675 22 H 4.742466 1.123551 2.864168 5.017541 5.661815 23 H 3.943548 1.117298 3.470410 4.255178 5.195182 24 H 3.409377 3.442098 1.122060 2.701098 2.560716 25 H 4.626433 2.990454 1.123263 4.235486 4.341675 11 12 13 14 15 11 C 0.000000 12 O 1.218892 0.000000 13 O 3.412560 4.441000 0.000000 14 H 4.514868 4.749188 5.875896 0.000000 15 H 3.129433 3.085678 5.157544 1.822780 0.000000 16 H 4.434341 5.168978 5.684672 3.826221 4.296430 17 H 5.236025 5.795190 6.428305 2.709034 3.880776 18 H 3.845635 4.916663 2.561656 4.110652 4.185715 19 H 2.821810 3.077405 5.369463 2.964205 2.431839 20 H 3.373650 4.567538 2.929904 5.330508 5.043464 21 H 2.264234 2.950831 4.562374 4.755165 4.000200 22 H 5.508076 6.314656 5.488809 3.067652 4.332661 23 H 5.049984 6.067103 4.740874 4.259243 4.979674 24 H 2.986774 3.577871 3.164696 2.992610 2.365307 25 H 4.544660 5.071131 4.577948 2.148843 2.732852 16 17 18 19 20 16 H 0.000000 17 H 1.815700 0.000000 18 H 3.892298 4.243770 0.000000 19 H 2.496812 2.935266 4.277596 0.000000 20 H 3.315748 4.627070 2.411824 3.971214 0.000000 21 H 2.866644 4.237464 4.175058 2.101058 2.751512 22 H 2.948344 2.141510 2.957907 4.169100 4.218676 23 H 2.350650 2.805122 2.463099 4.128753 2.786489 24 H 4.677945 4.580417 2.421163 3.703555 3.982246 25 H 4.653936 3.904505 2.860195 4.194584 4.870515 21 22 23 24 25 21 H 0.000000 22 H 5.029853 0.000000 23 H 4.182678 1.819240 0.000000 24 H 4.305016 3.919476 4.252447 0.000000 25 H 5.312080 2.911131 3.980808 1.820067 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.505632 1.109726 1.191708 2 6 0 -2.523386 0.300546 -0.933273 3 6 0 -1.160447 -1.291486 0.473607 4 6 0 -1.634318 1.247855 -0.230856 5 6 0 0.787149 -0.742214 -1.234979 6 6 0 0.741229 0.614492 -1.325719 7 6 0 -2.347075 -1.181135 -0.397941 8 6 0 -0.997648 -0.352118 1.560933 9 6 0 1.712982 -1.098808 -0.110357 10 8 0 2.169006 0.100215 0.471872 11 6 0 1.575601 1.171945 -0.227199 12 8 0 1.853638 2.285119 0.184185 13 8 0 2.145001 -2.143294 0.347731 14 1 0 -2.513389 1.178138 1.686999 15 1 0 -0.825150 1.864773 1.656876 16 1 0 -2.381862 0.329397 -2.041580 17 1 0 -3.599577 0.540222 -0.711359 18 1 0 -0.415371 -2.075021 0.303984 19 1 0 -1.063606 2.017524 -0.758419 20 1 0 0.378602 -1.502001 -1.900138 21 1 0 0.335054 1.240358 -2.120111 22 1 0 -3.288059 -1.380645 0.182671 23 1 0 -2.306544 -1.887246 -1.262880 24 1 0 0.075030 -0.310353 1.887487 25 1 0 -1.627019 -0.624296 2.450614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1637829 0.7260922 0.5924172 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.1319580471 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.005469 -0.010521 0.006434 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.254261427784E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9999 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 0.002127655 0.005764188 -0.001986482 2 6 -0.016978125 -0.001254468 0.017029426 3 6 0.021847142 -0.011562309 -0.010165768 4 6 0.015978814 0.003581038 -0.017519754 5 6 -0.002790236 0.004494898 0.001572224 6 6 -0.000374556 -0.000375086 -0.002293089 7 6 -0.022276325 0.003559528 0.016582094 8 6 -0.000238664 -0.000704066 -0.005358241 9 6 0.000198758 -0.005047417 -0.003233871 10 8 0.000199319 0.004902693 0.000987941 11 6 -0.002850919 0.000036262 0.001910201 12 8 0.000870656 -0.002438061 -0.000842971 13 8 0.000467768 -0.002112468 0.001133169 14 1 -0.000116142 -0.000553604 0.000810957 15 1 -0.000658016 0.000554920 -0.000840355 16 1 -0.001316119 0.000193758 0.001294701 17 1 -0.001398035 -0.001206301 0.000007043 18 1 0.001999304 -0.000327756 -0.000810685 19 1 0.002495204 -0.000025064 -0.002298985 20 1 0.001859631 -0.000374697 0.001020179 21 1 0.002589207 0.000234645 0.001194041 22 1 -0.001335655 0.001513106 0.000234817 23 1 -0.000984801 0.000281810 0.001047511 24 1 0.000287952 0.000370078 0.001149558 25 1 0.000396182 0.000494373 -0.000623662 ------------------------------------------------------------------- Cartesian Forces: Max 0.022276325 RMS 0.006211010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029342654 RMS 0.003313200 Search for a saddle point. Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03548 -0.00757 0.00136 0.00417 0.00875 Eigenvalues --- 0.01031 0.01383 0.01516 0.01737 0.02057 Eigenvalues --- 0.02366 0.02506 0.02734 0.03016 0.03340 Eigenvalues --- 0.03550 0.03661 0.03695 0.03728 0.03780 Eigenvalues --- 0.03942 0.03964 0.04128 0.04175 0.04419 Eigenvalues --- 0.04960 0.05143 0.05361 0.06423 0.06718 Eigenvalues --- 0.07070 0.07351 0.07745 0.08312 0.08600 Eigenvalues --- 0.09098 0.09670 0.09751 0.11596 0.11933 Eigenvalues --- 0.12183 0.13347 0.16466 0.20255 0.26134 Eigenvalues --- 0.27722 0.29698 0.30327 0.34786 0.35401 Eigenvalues --- 0.36672 0.37124 0.37700 0.37794 0.38070 Eigenvalues --- 0.38156 0.38343 0.38958 0.40098 0.41013 Eigenvalues --- 0.42120 0.42562 0.43707 0.46571 0.50354 Eigenvalues --- 0.66637 0.94280 1.28958 1.30592 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D92 D6 1 -0.60756 -0.59825 -0.15219 0.13197 -0.10963 D80 D93 D9 D75 D86 1 0.10645 0.10605 -0.10321 -0.09952 -0.09141 RFO step: Lambda0=7.302180789D-05 Lambda=-9.51485228D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06120354 RMS(Int)= 0.00228921 Iteration 2 RMS(Cart)= 0.00273388 RMS(Int)= 0.00069048 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00069047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71182 0.00008 0.00000 0.04069 0.04144 2.75327 R2 3.00660 -0.00350 0.00000 -0.01738 -0.01779 2.98881 R3 2.12589 0.00028 0.00000 0.00134 0.00134 2.12723 R4 2.11238 -0.00028 0.00000 -0.00193 -0.00193 2.11046 R5 2.79093 -0.02862 0.00000 -0.11220 -0.11189 2.67905 R6 2.99570 -0.00260 0.00000 -0.00074 -0.00027 2.99544 R7 2.11211 -0.00097 0.00000 0.00224 0.00224 2.11435 R8 2.12531 -0.00090 0.00000 0.00402 0.00402 2.12934 R9 5.00478 0.00051 0.00000 -0.11971 -0.11982 4.88495 R10 2.79006 -0.02934 0.00000 -0.12399 -0.12375 2.66631 R11 2.73273 -0.00655 0.00000 -0.01295 -0.01380 2.71893 R12 2.06823 -0.00102 0.00000 0.00326 0.00326 2.07148 R13 5.08582 -0.00175 0.00000 -0.03297 -0.03304 5.05279 R14 2.06701 -0.00126 0.00000 -0.00155 -0.00155 2.06546 R15 2.57100 -0.00159 0.00000 0.00798 0.00815 2.57915 R16 2.83402 -0.00375 0.00000 -0.01019 -0.00989 2.82413 R17 2.05852 -0.00015 0.00000 -0.00070 -0.00070 2.05782 R18 2.81161 0.00156 0.00000 0.00207 0.00202 2.81364 R19 2.05949 -0.00024 0.00000 -0.00031 -0.00031 2.05919 R20 2.12320 -0.00082 0.00000 0.00373 0.00373 2.12694 R21 2.11139 -0.00093 0.00000 0.00562 0.00562 2.11701 R22 2.12039 0.00017 0.00000 0.00508 0.00508 2.12547 R23 2.12266 0.00006 0.00000 0.00224 0.00224 2.12490 R24 2.66217 -0.00029 0.00000 -0.00342 -0.00364 2.65853 R25 2.30472 -0.00212 0.00000 0.00029 0.00029 2.30501 R26 2.66541 0.00239 0.00000 0.00497 0.00454 2.66994 R27 2.30337 0.00075 0.00000 0.00118 0.00118 2.30455 A1 1.92530 0.00007 0.00000 -0.01410 -0.01680 1.90850 A2 1.92864 -0.00004 0.00000 -0.01851 -0.01794 1.91070 A3 1.98460 0.00000 0.00000 0.00579 0.00674 1.99133 A4 1.81287 -0.00030 0.00000 0.01388 0.01409 1.82696 A5 1.90676 0.00019 0.00000 0.00962 0.01085 1.91762 A6 1.89762 0.00006 0.00000 0.00441 0.00390 1.90152 A7 1.95190 0.00119 0.00000 0.00356 0.00298 1.95488 A8 1.95933 -0.00118 0.00000 0.00520 0.00577 1.96510 A9 1.92357 -0.00102 0.00000 -0.00381 -0.00410 1.91947 A10 1.92293 0.00021 0.00000 0.00035 0.00025 1.92318 A11 1.81211 0.00045 0.00000 -0.00002 0.00041 1.81252 A12 1.88738 0.00045 0.00000 -0.00612 -0.00620 1.88118 A13 1.76675 -0.00220 0.00000 0.00849 0.00935 1.77610 A14 1.84167 0.00240 0.00000 -0.06928 -0.06989 1.77177 A15 1.10164 -0.00009 0.00000 0.09965 0.09932 1.20096 A16 2.07805 -0.00060 0.00000 0.01997 0.01844 2.09650 A17 2.10501 -0.00011 0.00000 0.01761 0.01592 2.12093 A18 2.10011 0.00071 0.00000 -0.03778 -0.03558 2.06453 A19 2.05298 -0.00198 0.00000 -0.02116 -0.02188 2.03110 A20 1.87703 0.00177 0.00000 0.00965 0.00906 1.88609 A21 2.09332 0.00255 0.00000 0.04533 0.04575 2.13907 A22 1.75883 -0.00112 0.00000 -0.01617 -0.01576 1.74306 A23 2.13654 -0.00059 0.00000 -0.02372 -0.02357 2.11297 A24 1.05737 -0.00040 0.00000 0.02979 0.02954 1.08691 A25 1.79776 -0.00017 0.00000 0.04567 0.04513 1.84290 A26 1.49160 0.00138 0.00000 0.01800 0.01865 1.51025 A27 1.54427 -0.00102 0.00000 -0.02517 -0.02482 1.51944 A28 1.88385 -0.00027 0.00000 -0.00901 -0.00970 1.87415 A29 2.26810 -0.00094 0.00000 -0.02033 -0.01982 2.24828 A30 2.12185 0.00125 0.00000 0.02509 0.02480 2.14665 A31 1.81042 -0.00168 0.00000 -0.03271 -0.03316 1.77726 A32 1.67746 0.00138 0.00000 0.00992 0.00969 1.68715 A33 1.40242 -0.00047 0.00000 0.02224 0.02304 1.42546 A34 1.88121 0.00073 0.00000 0.00357 0.00382 1.88503 A35 2.25733 -0.00063 0.00000 0.01164 0.01192 2.26925 A36 2.13178 0.00005 0.00000 -0.01568 -0.01618 2.11559 A37 1.93755 0.00404 0.00000 0.02742 0.02678 1.96434 A38 1.82072 -0.00011 0.00000 0.00469 0.00419 1.82491 A39 1.91060 -0.00091 0.00000 -0.01393 -0.01317 1.89743 A40 1.93349 -0.00185 0.00000 0.00126 0.00154 1.93503 A41 1.96123 -0.00196 0.00000 -0.01162 -0.01179 1.94944 A42 1.89463 0.00089 0.00000 -0.00742 -0.00752 1.88712 A43 1.96753 -0.00196 0.00000 -0.00354 -0.00827 1.95926 A44 1.91619 0.00118 0.00000 0.01581 0.01727 1.93346 A45 1.80036 0.00036 0.00000 0.00083 0.00243 1.80279 A46 1.92904 0.00098 0.00000 -0.00696 -0.00561 1.92343 A47 1.95526 -0.00010 0.00000 0.00867 0.00990 1.96517 A48 1.89036 -0.00046 0.00000 -0.01441 -0.01513 1.87523 A49 1.88324 0.00248 0.00000 0.01329 0.01374 1.89699 A50 2.35178 -0.00016 0.00000 -0.02091 -0.02130 2.33049 A51 2.04768 -0.00230 0.00000 0.00840 0.00802 2.05570 A52 1.88145 -0.00175 0.00000 -0.00629 -0.00647 1.87499 A53 1.89355 -0.00119 0.00000 -0.00177 -0.00171 1.89184 A54 2.37357 -0.00242 0.00000 -0.01427 -0.01430 2.35927 A55 2.01605 0.00361 0.00000 0.01604 0.01601 2.03206 D1 1.00172 -0.00154 0.00000 0.05935 0.05891 1.06063 D2 -0.96619 -0.00026 0.00000 0.08488 0.08457 -0.88163 D3 -2.11194 -0.00088 0.00000 0.04178 0.04103 -2.07091 D4 -0.99296 -0.00119 0.00000 0.06130 0.06143 -0.93153 D5 -2.96088 0.00009 0.00000 0.08683 0.08708 -2.87379 D6 2.17656 -0.00054 0.00000 0.04373 0.04355 2.22010 D7 -3.13249 -0.00124 0.00000 0.06539 0.06512 -3.06738 D8 1.18278 0.00005 0.00000 0.09092 0.09077 1.27355 D9 0.03703 -0.00058 0.00000 0.04782 0.04723 0.08426 D10 -0.29715 -0.00010 0.00000 -0.14147 -0.14097 -0.43812 D11 1.86173 0.00066 0.00000 -0.14126 -0.14138 1.72035 D12 -2.40954 0.00082 0.00000 -0.15058 -0.15006 -2.55961 D13 1.76985 -0.00028 0.00000 -0.16220 -0.16228 1.60757 D14 -2.35446 0.00048 0.00000 -0.16199 -0.16269 -2.51714 D15 -0.34254 0.00064 0.00000 -0.17131 -0.17137 -0.51391 D16 -2.49085 -0.00028 0.00000 -0.14582 -0.14542 -2.63627 D17 -0.33197 0.00048 0.00000 -0.14561 -0.14582 -0.47780 D18 1.67994 0.00064 0.00000 -0.15493 -0.15451 1.52543 D19 -0.74028 0.00036 0.00000 0.03084 0.03081 -0.70947 D20 1.29277 0.00083 0.00000 0.02164 0.02148 1.31425 D21 2.37265 -0.00026 0.00000 0.05006 0.04959 2.42224 D22 -2.91213 0.00007 0.00000 0.02366 0.02369 -2.88844 D23 -0.87908 0.00054 0.00000 0.01446 0.01436 -0.86472 D24 0.20080 -0.00055 0.00000 0.04287 0.04247 0.24327 D25 1.26602 0.00099 0.00000 0.03059 0.03056 1.29658 D26 -2.98412 0.00146 0.00000 0.02139 0.02123 -2.96289 D27 -1.90424 0.00037 0.00000 0.04981 0.04934 -1.85489 D28 -0.19553 -0.00013 0.00000 -0.03878 -0.03955 -0.23508 D29 1.88772 -0.00034 0.00000 -0.02060 -0.02105 1.86667 D30 -2.37067 0.00021 0.00000 -0.03309 -0.03352 -2.40419 D31 1.99649 -0.00063 0.00000 -0.02910 -0.02958 1.96691 D32 -2.20345 -0.00084 0.00000 -0.01092 -0.01108 -2.21453 D33 -0.17865 -0.00028 0.00000 -0.02341 -0.02355 -0.20220 D34 -2.26918 0.00022 0.00000 -0.03603 -0.03642 -2.30560 D35 -0.18593 0.00001 0.00000 -0.01785 -0.01792 -0.20385 D36 1.83887 0.00057 0.00000 -0.03034 -0.03039 1.80847 D37 1.37616 -0.00218 0.00000 -0.05375 -0.05440 1.32176 D38 -3.03286 -0.00215 0.00000 -0.05958 -0.05958 -3.09245 D39 -0.90638 -0.00089 0.00000 -0.03302 -0.03364 -0.94002 D40 -0.80008 -0.00149 0.00000 -0.05020 -0.05005 -0.85013 D41 1.07408 -0.00147 0.00000 -0.05603 -0.05523 1.01886 D42 -3.08262 -0.00021 0.00000 -0.02947 -0.02928 -3.11190 D43 -2.83402 -0.00126 0.00000 -0.04314 -0.04221 -2.87623 D44 -0.95986 -0.00124 0.00000 -0.04897 -0.04739 -1.00725 D45 1.16662 0.00002 0.00000 -0.02241 -0.02144 1.14518 D46 -1.11902 -0.00075 0.00000 0.03552 0.03582 -1.08319 D47 -3.13337 -0.00192 0.00000 0.01247 0.01307 -3.12030 D48 1.02721 -0.00037 0.00000 0.02924 0.02973 1.05695 D49 0.88788 0.00039 0.00000 -0.03485 -0.03570 0.85218 D50 -1.12647 -0.00079 0.00000 -0.05790 -0.05845 -1.18493 D51 3.03411 0.00077 0.00000 -0.04113 -0.04179 2.99232 D52 -2.25841 0.00059 0.00000 -0.08420 -0.08521 -2.34362 D53 2.01042 -0.00059 0.00000 -0.10725 -0.10796 1.90245 D54 -0.11218 0.00097 0.00000 -0.09047 -0.09130 -0.20348 D55 1.33355 0.00020 0.00000 0.11255 0.11250 1.44605 D56 -0.81820 -0.00066 0.00000 0.09970 0.10018 -0.71802 D57 -2.92808 -0.00068 0.00000 0.11703 0.11668 -2.81141 D58 -0.63302 0.00158 0.00000 0.14096 0.14136 -0.49166 D59 -2.78477 0.00072 0.00000 0.12811 0.12904 -2.65572 D60 1.38854 0.00069 0.00000 0.14543 0.14554 1.53408 D61 2.51326 0.00138 0.00000 0.19001 0.18915 2.70241 D62 0.36151 0.00052 0.00000 0.17716 0.17684 0.53835 D63 -1.74837 0.00050 0.00000 0.19448 0.19333 -1.55504 D64 1.31240 -0.00064 0.00000 -0.05450 -0.05521 1.25719 D65 -0.60786 -0.00147 0.00000 -0.05457 -0.05525 -0.66310 D66 -2.73082 -0.00133 0.00000 -0.03780 -0.03853 -2.76934 D67 -0.84703 0.00141 0.00000 -0.02647 -0.02638 -0.87342 D68 -2.76729 0.00057 0.00000 -0.02655 -0.02642 -2.79371 D69 1.39293 0.00071 0.00000 -0.00978 -0.00970 1.38323 D70 -2.96367 0.00143 0.00000 -0.00432 -0.00442 -2.96808 D71 1.39926 0.00059 0.00000 -0.00440 -0.00445 1.39481 D72 -0.72370 0.00074 0.00000 0.01237 0.01227 -0.71143 D73 -0.25396 0.00004 0.00000 0.02442 0.02508 -0.22888 D74 1.51153 0.00115 0.00000 0.02413 0.02439 1.53592 D75 -1.80194 0.00216 0.00000 0.01923 0.01961 -1.78232 D76 -1.81417 -0.00133 0.00000 -0.00756 -0.00702 -1.82119 D77 -0.04868 -0.00022 0.00000 -0.00785 -0.00771 -0.05639 D78 2.92104 0.00080 0.00000 -0.01275 -0.01249 2.90856 D79 1.47544 -0.00183 0.00000 0.02325 0.02319 1.49864 D80 -3.04225 -0.00072 0.00000 0.02296 0.02250 -3.01975 D81 -0.07253 0.00030 0.00000 0.01806 0.01772 -0.05481 D82 -1.75340 0.00006 0.00000 -0.04038 -0.03982 -1.79322 D83 1.42373 -0.00062 0.00000 -0.06947 -0.06879 1.35495 D84 0.03058 0.00032 0.00000 0.01338 0.01328 0.04386 D85 -3.07547 -0.00036 0.00000 -0.01572 -0.01568 -3.09115 D86 3.03908 0.00056 0.00000 -0.01863 -0.01908 3.02001 D87 -0.06697 -0.00011 0.00000 -0.04773 -0.04804 -0.11501 D88 1.91114 -0.00111 0.00000 -0.03067 -0.03122 1.87992 D89 -1.23525 -0.00053 0.00000 -0.03114 -0.03148 -1.26673 D90 0.05131 0.00003 0.00000 -0.00003 -0.00005 0.05127 D91 -3.09507 0.00061 0.00000 -0.00050 -0.00030 -3.09538 D92 -2.93341 -0.00081 0.00000 0.00137 0.00110 -2.93231 D93 0.20339 -0.00023 0.00000 0.00090 0.00084 0.20423 D94 0.00207 -0.00028 0.00000 -0.01335 -0.01332 -0.01125 D95 3.11525 0.00029 0.00000 0.00919 0.00970 3.12495 D96 -0.03132 0.00020 0.00000 0.00866 0.00856 -0.02276 D97 3.11397 -0.00023 0.00000 0.00910 0.00884 3.12281 Item Value Threshold Converged? Maximum Force 0.029343 0.000450 NO RMS Force 0.003313 0.000300 NO Maximum Displacement 0.312259 0.001800 NO RMS Displacement 0.061596 0.001200 NO Predicted change in Energy=-7.408259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387643 -0.599230 2.188184 2 6 0 3.261917 -0.896000 -0.073514 3 6 0 2.410842 1.347510 0.605424 4 6 0 2.334736 -1.308330 0.916519 5 6 0 0.285703 0.630897 -0.680075 6 6 0 0.044729 -0.657861 -0.300883 7 6 0 3.422685 0.680345 -0.116968 8 6 0 2.088716 0.934811 1.945590 9 6 0 -0.469305 1.519802 0.254400 10 8 0 -1.107627 0.720333 1.220097 11 6 0 -0.799866 -0.626647 0.924901 12 8 0 -1.258928 -1.466493 1.680636 13 8 0 -0.625923 2.727547 0.322459 14 1 0 3.439314 -0.625007 2.588788 15 1 0 1.693819 -1.003031 2.964590 16 1 0 3.006732 -1.286321 -1.090563 17 1 0 4.293895 -1.265272 0.187883 18 1 0 1.887547 2.216266 0.189447 19 1 0 1.618222 -2.109793 0.719299 20 1 0 0.775295 0.997097 -1.581193 21 1 0 0.243111 -1.591625 -0.826354 22 1 0 4.434009 0.874242 0.337384 23 1 0 3.452729 1.009219 -1.187457 24 1 0 1.014458 1.173624 2.177961 25 1 0 2.723022 1.447385 2.719740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.442888 0.000000 3 C 2.509076 2.493716 0.000000 4 C 1.456967 1.417690 2.675080 0.000000 5 C 3.762749 3.399586 2.585006 3.241644 0.000000 6 C 3.418792 3.233992 3.231315 2.673819 1.364827 7 C 2.832375 1.585118 1.410951 2.491296 3.187506 8 C 1.581610 2.967330 1.438795 2.480160 3.199585 9 C 4.048700 4.457089 2.906570 4.037249 1.494467 10 O 3.859450 4.835170 3.626403 4.007181 2.357969 11 C 3.428826 4.191356 3.782592 3.207880 2.309941 12 O 3.782490 4.882677 4.747831 3.677406 3.515379 13 O 4.861065 5.329370 3.347613 5.040507 2.496413 14 H 1.125682 2.681932 2.980320 2.117429 4.712539 15 H 1.116805 3.420594 3.406586 2.167620 4.235104 16 H 3.406691 1.118865 3.188811 2.116705 3.353838 17 H 2.842290 1.126796 3.247593 2.090710 4.518232 18 H 3.488848 3.412366 1.096181 3.626484 2.415651 19 H 2.243085 2.191707 3.548825 1.092992 3.353393 20 H 4.399560 3.469899 2.753016 3.739708 1.088951 21 H 3.830314 3.188079 3.922697 2.737290 2.227738 22 H 3.127970 2.162497 2.095002 3.083175 4.278187 23 H 3.887990 2.215206 2.101045 3.323801 3.229647 24 H 2.242488 3.795201 2.110212 3.081309 2.999001 25 H 2.140949 3.685665 2.139571 3.316072 4.262150 6 7 8 9 10 6 C 0.000000 7 C 3.638022 0.000000 8 C 3.429450 2.469488 0.000000 9 C 2.305383 3.998774 3.121829 0.000000 10 O 2.353874 4.723671 3.284654 1.406832 0.000000 11 C 1.488913 4.541327 3.438584 2.272902 1.412873 12 O 2.505958 5.455070 4.128339 3.402295 2.239910 13 O 3.507039 4.558000 3.635619 1.219758 2.250933 14 H 4.458081 3.004220 2.161215 5.032582 4.935375 15 H 3.674501 3.913915 2.224755 4.288232 3.723083 16 H 3.129220 2.233535 3.872261 4.665414 5.127744 17 H 4.320099 2.153455 3.576690 5.518074 5.846754 18 H 3.449204 2.193078 2.183263 2.458462 3.503016 19 H 2.371657 3.426412 3.315836 4.212822 3.961145 20 H 2.216259 3.041868 3.763928 2.278519 3.386623 21 H 1.089674 3.971746 4.180049 3.369947 3.370104 22 H 4.692601 1.125526 2.844362 4.946325 5.613609 23 H 3.896105 1.120271 3.417902 4.209750 5.164941 24 H 3.231003 3.362971 1.124748 2.453871 2.371966 25 H 4.552963 3.020726 1.124448 4.034117 4.177488 11 12 13 14 15 11 C 0.000000 12 O 1.219514 0.000000 13 O 3.412302 4.453685 0.000000 14 H 4.554027 4.858633 5.736028 0.000000 15 H 3.243526 3.253007 5.126332 1.825070 0.000000 16 H 4.357460 5.089976 5.594993 3.763255 4.271798 17 H 5.186274 5.753490 6.337612 2.627660 3.813039 18 H 3.980607 5.068201 2.568391 4.029597 4.254741 19 H 2.844143 3.100967 5.347292 3.002658 2.504390 20 H 3.376119 4.565836 2.929464 5.207395 5.050579 21 H 2.255190 2.925197 4.553047 4.776322 4.101494 22 H 5.476431 6.300230 5.388680 2.882012 4.234975 23 H 5.022218 6.046058 4.676313 4.114718 4.937855 24 H 2.846560 3.519351 2.923767 3.046929 2.412083 25 H 4.464728 5.042455 4.312911 2.196596 2.669035 16 17 18 19 20 16 H 0.000000 17 H 1.814292 0.000000 18 H 3.893471 4.232213 0.000000 19 H 2.425215 2.855669 4.366700 0.000000 20 H 3.230174 4.541860 2.420464 3.956710 0.000000 21 H 2.792958 4.188560 4.270370 2.132715 2.748541 22 H 2.957057 2.149303 2.882253 4.120556 4.133064 23 H 2.340471 2.787908 2.408864 4.090155 2.706257 24 H 4.550135 4.545694 2.409061 3.643220 3.770888 25 H 4.698090 4.029448 2.773369 4.227986 4.742828 21 22 23 24 25 21 H 0.000000 22 H 4.999841 0.000000 23 H 4.146857 1.818315 0.000000 24 H 4.155416 3.894956 4.159114 0.000000 25 H 5.287752 2.988577 3.998831 1.813191 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.488905 1.022558 1.270274 2 6 0 -2.462760 0.432709 -0.891065 3 6 0 -1.204482 -1.305639 0.379171 4 6 0 -1.598480 1.285029 -0.158661 5 6 0 0.721968 -0.705397 -1.236614 6 6 0 0.737562 0.657942 -1.298390 7 6 0 -2.338784 -1.078367 -0.428598 8 6 0 -0.925839 -0.438549 1.493014 9 6 0 1.649253 -1.113133 -0.137830 10 8 0 2.159266 0.045956 0.475011 11 6 0 1.606666 1.158574 -0.197986 12 8 0 1.927503 2.259008 0.218334 13 8 0 2.022102 -2.193107 0.289312 14 1 0 -2.516935 1.004986 1.728539 15 1 0 -0.858309 1.760655 1.822376 16 1 0 -2.309299 0.512060 -1.996511 17 1 0 -3.536887 0.694244 -0.673072 18 1 0 -0.544981 -2.165181 0.212262 19 1 0 -1.043199 2.085647 -0.653945 20 1 0 0.282095 -1.415364 -1.935380 21 1 0 0.360575 1.328760 -2.069930 22 1 0 -3.286222 -1.277188 0.145544 23 1 0 -2.338016 -1.733487 -1.337347 24 1 0 0.179698 -0.413127 1.698438 25 1 0 -1.436676 -0.771224 2.437872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1745334 0.7456210 0.6029832 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.7103892832 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 -0.022921 -0.002849 0.011774 Ang= -2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.214664384742E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0000 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 -0.002691257 0.001768968 -0.008399580 2 6 0.015846841 0.004148564 -0.017370518 3 6 -0.019607612 0.017494266 0.006554539 4 6 -0.015999075 -0.004324253 0.022882730 5 6 -0.002903894 -0.002647485 0.001453189 6 6 0.001645134 -0.000878581 0.000140054 7 6 0.019287632 -0.009819976 -0.018431179 8 6 -0.001272958 -0.009958001 0.014549320 9 6 0.003230305 0.001029567 -0.004554629 10 8 -0.001187583 0.001125410 0.000566984 11 6 -0.001537325 -0.000777367 0.000240408 12 8 0.000505248 0.001139462 -0.000905707 13 8 -0.001915897 -0.000609476 0.002510431 14 1 -0.001008389 -0.000920259 0.001366171 15 1 -0.000764737 0.000634288 -0.001718186 16 1 0.000020390 0.000429974 -0.001094875 17 1 0.001500525 0.000658689 -0.001491015 18 1 -0.001372623 0.000366056 -0.002974446 19 1 -0.001528908 -0.000097436 0.003537395 20 1 0.001610055 0.001308580 0.001543742 21 1 0.003154610 0.000848160 0.000469671 22 1 0.001234604 -0.001424844 0.000196914 23 1 0.001850460 -0.000252522 -0.001066568 24 1 0.001458020 -0.000239564 0.002600013 25 1 0.000446434 0.000997780 -0.000604857 ------------------------------------------------------------------- Cartesian Forces: Max 0.022882730 RMS 0.006783699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029420252 RMS 0.003461549 Search for a saddle point. Step number 27 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03658 -0.00459 0.00149 0.00382 0.00872 Eigenvalues --- 0.01031 0.01393 0.01524 0.01737 0.02066 Eigenvalues --- 0.02377 0.02525 0.02851 0.03033 0.03361 Eigenvalues --- 0.03579 0.03661 0.03689 0.03726 0.03794 Eigenvalues --- 0.03948 0.03996 0.04163 0.04199 0.04449 Eigenvalues --- 0.04972 0.05157 0.05387 0.06426 0.06727 Eigenvalues --- 0.07099 0.07414 0.07808 0.08311 0.08605 Eigenvalues --- 0.09135 0.09692 0.09783 0.11595 0.11894 Eigenvalues --- 0.12156 0.13218 0.16306 0.20248 0.26434 Eigenvalues --- 0.28138 0.29954 0.30198 0.34899 0.35407 Eigenvalues --- 0.36666 0.37375 0.37700 0.37795 0.38071 Eigenvalues --- 0.38156 0.38343 0.38945 0.40287 0.41131 Eigenvalues --- 0.42330 0.42620 0.43665 0.48015 0.50333 Eigenvalues --- 0.66638 0.94148 1.28956 1.30595 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D80 1 -0.60867 -0.60209 -0.14945 0.12565 0.10768 D93 A15 D6 D86 D27 1 0.10161 0.10003 -0.09930 -0.09551 0.09482 RFO step: Lambda0=4.226803041D-04 Lambda=-8.26537031D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.06755791 RMS(Int)= 0.00246178 Iteration 2 RMS(Cart)= 0.00268612 RMS(Int)= 0.00055651 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00055650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75327 -0.00478 0.00000 -0.04158 -0.04218 2.71109 R2 2.98881 -0.00284 0.00000 -0.03890 -0.03930 2.94950 R3 2.12723 -0.00043 0.00000 0.00468 0.00468 2.13191 R4 2.11046 -0.00095 0.00000 0.00303 0.00303 2.11349 R5 2.67905 0.02775 0.00000 0.10552 0.10536 2.78440 R6 2.99544 -0.00145 0.00000 0.00304 0.00321 2.99865 R7 2.11435 0.00084 0.00000 -0.00269 -0.00269 2.11166 R8 2.12934 0.00081 0.00000 -0.00290 -0.00290 2.12644 R9 4.88495 -0.00122 0.00000 0.09054 0.09095 4.97591 R10 2.66631 0.02942 0.00000 0.09764 0.09786 2.76417 R11 2.71893 0.01441 0.00000 0.03836 0.03838 2.75731 R12 2.07148 0.00207 0.00000 -0.00025 -0.00025 2.07123 R13 5.05279 -0.00122 0.00000 0.06259 0.06237 5.11515 R14 2.06546 0.00044 0.00000 -0.00031 -0.00031 2.06515 R15 2.57915 0.00156 0.00000 0.02659 0.02693 2.60608 R16 2.82413 -0.00004 0.00000 -0.02748 -0.02747 2.79666 R17 2.05782 -0.00011 0.00000 -0.00197 -0.00197 2.05585 R18 2.81364 0.00063 0.00000 0.01296 0.01291 2.82655 R19 2.05919 -0.00038 0.00000 -0.00063 -0.00063 2.05856 R20 2.12694 0.00094 0.00000 -0.00067 -0.00067 2.12626 R21 2.11701 0.00099 0.00000 -0.00128 -0.00128 2.11573 R22 2.12547 -0.00091 0.00000 0.00260 0.00260 2.12806 R23 2.12490 0.00029 0.00000 -0.00058 -0.00058 2.12432 R24 2.65853 -0.00071 0.00000 0.01208 0.01217 2.67070 R25 2.30501 -0.00022 0.00000 0.00002 0.00002 2.30503 R26 2.66994 -0.00066 0.00000 -0.01328 -0.01322 2.65672 R27 2.30455 -0.00154 0.00000 -0.00081 -0.00081 2.30374 A1 1.90850 0.00404 0.00000 0.01514 0.01228 1.92078 A2 1.91070 -0.00124 0.00000 -0.00696 -0.00645 1.90425 A3 1.99133 -0.00090 0.00000 -0.00319 -0.00223 1.98910 A4 1.82696 0.00025 0.00000 0.00339 0.00459 1.83155 A5 1.91762 -0.00261 0.00000 -0.00705 -0.00640 1.91122 A6 1.90152 0.00053 0.00000 -0.00088 -0.00134 1.90018 A7 1.95488 -0.00092 0.00000 -0.02616 -0.02718 1.92770 A8 1.96510 0.00048 0.00000 0.00115 0.00116 1.96626 A9 1.91947 0.00168 0.00000 0.00602 0.00663 1.92611 A10 1.92318 0.00023 0.00000 0.01335 0.01359 1.93677 A11 1.81252 -0.00109 0.00000 0.00437 0.00471 1.81723 A12 1.88118 -0.00046 0.00000 0.00258 0.00234 1.88352 A13 1.77610 -0.00025 0.00000 -0.01576 -0.01583 1.76028 A14 1.77177 -0.00078 0.00000 -0.03032 -0.03066 1.74112 A15 1.20096 0.00041 0.00000 0.05206 0.05368 1.25464 A16 2.09650 -0.00012 0.00000 0.00470 0.00392 2.10042 A17 2.12093 -0.00164 0.00000 -0.06401 -0.06434 2.05659 A18 2.06453 0.00179 0.00000 0.05904 0.06014 2.12467 A19 2.03110 0.00233 0.00000 0.00610 0.00712 2.03822 A20 1.88609 -0.00052 0.00000 0.05199 0.05122 1.93732 A21 2.13907 -0.00169 0.00000 0.00933 0.00903 2.14810 A22 1.74306 -0.00089 0.00000 -0.05088 -0.05165 1.69141 A23 2.11297 -0.00064 0.00000 -0.01550 -0.01624 2.09673 A24 1.08691 0.00053 0.00000 -0.00987 -0.00914 1.07777 A25 1.84290 -0.00017 0.00000 0.00481 0.00405 1.84695 A26 1.51025 0.00122 0.00000 0.03946 0.04010 1.55034 A27 1.51944 -0.00170 0.00000 -0.06959 -0.06906 1.45039 A28 1.87415 -0.00013 0.00000 -0.00084 -0.00113 1.87302 A29 2.24828 0.00172 0.00000 0.01788 0.01692 2.26519 A30 2.14665 -0.00148 0.00000 -0.01069 -0.01016 2.13648 A31 1.77726 0.00205 0.00000 -0.00012 -0.00141 1.77585 A32 1.68715 0.00073 0.00000 0.02022 0.02063 1.70778 A33 1.42546 -0.00219 0.00000 -0.06290 -0.06247 1.36299 A34 1.88503 -0.00119 0.00000 -0.00267 -0.00268 1.88235 A35 2.26925 0.00101 0.00000 -0.00848 -0.00985 2.25940 A36 2.11559 0.00015 0.00000 0.02047 0.02026 2.13585 A37 1.96434 -0.00375 0.00000 0.00121 0.00029 1.96463 A38 1.82491 -0.00032 0.00000 -0.00326 -0.00257 1.82234 A39 1.89743 0.00116 0.00000 0.00886 0.00877 1.90620 A40 1.93503 0.00165 0.00000 -0.00013 -0.00029 1.93474 A41 1.94944 0.00213 0.00000 -0.00272 -0.00210 1.94734 A42 1.88712 -0.00096 0.00000 -0.00404 -0.00418 1.88294 A43 1.95926 -0.00059 0.00000 -0.00959 -0.01110 1.94816 A44 1.93346 -0.00183 0.00000 -0.02427 -0.02417 1.90930 A45 1.80279 0.00205 0.00000 0.05669 0.05735 1.86014 A46 1.92343 0.00132 0.00000 0.00080 0.00069 1.92412 A47 1.96517 -0.00030 0.00000 0.00422 0.00417 1.96934 A48 1.87523 -0.00071 0.00000 -0.02663 -0.02641 1.84882 A49 1.89699 0.00075 0.00000 0.00390 0.00389 1.90088 A50 2.33049 0.00332 0.00000 0.06202 0.06199 2.39247 A51 2.05570 -0.00407 0.00000 -0.06598 -0.06600 1.98970 A52 1.87499 -0.00047 0.00000 0.00718 0.00726 1.88225 A53 1.89184 0.00107 0.00000 -0.00596 -0.00610 1.88574 A54 2.35927 -0.00040 0.00000 -0.02525 -0.02528 2.33399 A55 2.03206 -0.00067 0.00000 0.03130 0.03125 2.06332 D1 1.06063 0.00117 0.00000 0.05821 0.05825 1.11889 D2 -0.88163 0.00136 0.00000 0.08377 0.08480 -0.79682 D3 -2.07091 0.00117 0.00000 0.06566 0.06621 -2.00470 D4 -0.93153 -0.00065 0.00000 0.04969 0.04961 -0.88192 D5 -2.87379 -0.00047 0.00000 0.07526 0.07616 -2.79763 D6 2.22010 -0.00065 0.00000 0.05715 0.05757 2.27767 D7 -3.06738 0.00022 0.00000 0.05832 0.05771 -3.00966 D8 1.27355 0.00040 0.00000 0.08389 0.08426 1.35781 D9 0.08426 0.00022 0.00000 0.06578 0.06567 0.14993 D10 -0.43812 0.00092 0.00000 -0.10835 -0.10818 -0.54630 D11 1.72035 0.00084 0.00000 -0.13237 -0.13237 1.58798 D12 -2.55961 0.00031 0.00000 -0.14381 -0.14411 -2.70372 D13 1.60757 0.00153 0.00000 -0.10745 -0.10731 1.50026 D14 -2.51714 0.00145 0.00000 -0.13146 -0.13150 -2.64865 D15 -0.51391 0.00092 0.00000 -0.14290 -0.14324 -0.65716 D16 -2.63627 0.00104 0.00000 -0.11001 -0.10947 -2.74574 D17 -0.47780 0.00096 0.00000 -0.13402 -0.13366 -0.61146 D18 1.52543 0.00043 0.00000 -0.14546 -0.14540 1.38003 D19 -0.70947 0.00070 0.00000 0.04241 0.04272 -0.66675 D20 1.31425 0.00053 0.00000 0.07499 0.07405 1.38829 D21 2.42224 0.00070 0.00000 0.03523 0.03516 2.45740 D22 -2.88844 0.00075 0.00000 0.04430 0.04496 -2.84348 D23 -0.86472 0.00057 0.00000 0.07687 0.07629 -0.78844 D24 0.24327 0.00074 0.00000 0.03711 0.03740 0.28067 D25 1.29658 -0.00014 0.00000 0.03608 0.03657 1.33315 D26 -2.96289 -0.00032 0.00000 0.06866 0.06789 -2.89500 D27 -1.85489 -0.00015 0.00000 0.02890 0.02901 -1.82589 D28 -0.23508 0.00058 0.00000 -0.05057 -0.04977 -0.28485 D29 1.86667 0.00034 0.00000 -0.05213 -0.05158 1.81509 D30 -2.40419 -0.00040 0.00000 -0.05441 -0.05374 -2.45794 D31 1.96691 0.00070 0.00000 -0.05843 -0.05829 1.90862 D32 -2.21453 0.00045 0.00000 -0.05998 -0.06011 -2.27464 D33 -0.20220 -0.00029 0.00000 -0.06227 -0.06227 -0.26447 D34 -2.30560 -0.00030 0.00000 -0.04722 -0.04687 -2.35247 D35 -0.20385 -0.00055 0.00000 -0.04877 -0.04869 -0.25254 D36 1.80847 -0.00129 0.00000 -0.05106 -0.05085 1.75762 D37 1.32176 0.00192 0.00000 -0.04144 -0.04172 1.28004 D38 -3.09245 0.00212 0.00000 -0.03142 -0.03141 -3.12385 D39 -0.94002 0.00068 0.00000 -0.03878 -0.03963 -0.97965 D40 -0.85013 0.00245 0.00000 -0.02855 -0.02894 -0.87906 D41 1.01886 0.00265 0.00000 -0.01852 -0.01863 1.00023 D42 -3.11190 0.00121 0.00000 -0.02589 -0.02685 -3.13875 D43 -2.87623 0.00026 0.00000 -0.10390 -0.10333 -2.97956 D44 -1.00725 0.00045 0.00000 -0.09387 -0.09302 -1.10027 D45 1.14518 -0.00098 0.00000 -0.10124 -0.10124 1.04393 D46 -1.08319 -0.00026 0.00000 0.02431 0.02500 -1.05819 D47 -3.12030 0.00145 0.00000 0.02771 0.02823 -3.09207 D48 1.05695 0.00008 0.00000 0.03478 0.03515 1.09210 D49 0.85218 -0.00145 0.00000 -0.02219 -0.02201 0.83017 D50 -1.18493 0.00026 0.00000 -0.01879 -0.01878 -1.20371 D51 2.99232 -0.00111 0.00000 -0.01172 -0.01186 2.98046 D52 -2.34362 -0.00056 0.00000 -0.02627 -0.02572 -2.36934 D53 1.90245 0.00115 0.00000 -0.02287 -0.02249 1.87997 D54 -0.20348 -0.00022 0.00000 -0.01580 -0.01557 -0.21905 D55 1.44605 -0.00256 0.00000 0.05738 0.05670 1.50274 D56 -0.71802 -0.00073 0.00000 0.09520 0.09502 -0.62300 D57 -2.81141 -0.00055 0.00000 0.12568 0.12526 -2.68615 D58 -0.49166 -0.00165 0.00000 0.09602 0.09562 -0.39604 D59 -2.65572 0.00018 0.00000 0.13384 0.13394 -2.52179 D60 1.53408 0.00036 0.00000 0.16432 0.16418 1.69826 D61 2.70241 -0.00241 0.00000 0.10370 0.10336 2.80578 D62 0.53835 -0.00058 0.00000 0.14152 0.14168 0.68003 D63 -1.55504 -0.00040 0.00000 0.17200 0.17193 -1.38311 D64 1.25719 -0.00080 0.00000 -0.08300 -0.08347 1.17373 D65 -0.66310 -0.00017 0.00000 -0.08557 -0.08591 -0.74902 D66 -2.76934 -0.00014 0.00000 -0.10115 -0.10124 -2.87059 D67 -0.87342 -0.00278 0.00000 -0.08607 -0.08544 -0.95886 D68 -2.79371 -0.00215 0.00000 -0.08863 -0.08789 -2.88160 D69 1.38323 -0.00212 0.00000 -0.10422 -0.10322 1.28001 D70 -2.96808 -0.00245 0.00000 -0.09526 -0.09553 -3.06361 D71 1.39481 -0.00182 0.00000 -0.09783 -0.09798 1.29683 D72 -0.71143 -0.00179 0.00000 -0.11341 -0.11330 -0.82474 D73 -0.22888 0.00060 0.00000 0.04892 0.04937 -0.17951 D74 1.53592 0.00184 0.00000 0.07013 0.07054 1.60646 D75 -1.78232 0.00158 0.00000 0.13372 0.13396 -1.64837 D76 -1.82119 -0.00063 0.00000 0.00476 0.00475 -1.81644 D77 -0.05639 0.00060 0.00000 0.02597 0.02592 -0.03047 D78 2.90856 0.00034 0.00000 0.08956 0.08933 2.99789 D79 1.49864 -0.00113 0.00000 -0.03337 -0.03375 1.46488 D80 -3.01975 0.00011 0.00000 -0.01216 -0.01259 -3.03234 D81 -0.05481 -0.00015 0.00000 0.05143 0.05083 -0.00398 D82 -1.79322 -0.00066 0.00000 -0.04016 -0.03967 -1.83289 D83 1.35495 -0.00036 0.00000 -0.02720 -0.02651 1.32844 D84 0.04386 -0.00046 0.00000 -0.02298 -0.02291 0.02095 D85 -3.09115 -0.00017 0.00000 -0.01002 -0.00976 -3.10091 D86 3.02001 0.00039 0.00000 0.01593 0.01542 3.03543 D87 -0.11501 0.00068 0.00000 0.02888 0.02858 -0.08643 D88 1.87992 0.00175 0.00000 -0.01440 -0.01545 1.86447 D89 -1.26673 0.00152 0.00000 0.00938 0.00859 -1.25814 D90 0.05127 -0.00047 0.00000 -0.02114 -0.02096 0.03030 D91 -3.09538 -0.00071 0.00000 0.00264 0.00308 -3.09230 D92 -2.93231 -0.00036 0.00000 -0.07480 -0.07550 -3.00781 D93 0.20423 -0.00060 0.00000 -0.05102 -0.05146 0.15278 D94 -0.01125 0.00017 0.00000 0.00948 0.00957 -0.00168 D95 3.12495 -0.00005 0.00000 -0.00063 0.00025 3.12520 D96 -0.02276 0.00014 0.00000 0.00596 0.00599 -0.01677 D97 3.12281 0.00032 0.00000 -0.01260 -0.01356 3.10925 Item Value Threshold Converged? Maximum Force 0.029420 0.000450 NO RMS Force 0.003462 0.000300 NO Maximum Displacement 0.245300 0.001800 NO RMS Displacement 0.067565 0.001200 NO Predicted change in Energy=-6.381269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442510 -0.559677 2.208356 2 6 0 3.250229 -0.925448 -0.104223 3 6 0 2.452255 1.371123 0.622373 4 6 0 2.323754 -1.292914 0.980971 5 6 0 0.270310 0.659488 -0.668399 6 6 0 0.034792 -0.652326 -0.314089 7 6 0 3.470498 0.645666 -0.136898 8 6 0 2.093116 0.942759 1.970153 9 6 0 -0.515359 1.512050 0.251416 10 8 0 -1.197206 0.685049 1.172552 11 6 0 -0.877039 -0.650390 0.871578 12 8 0 -1.341471 -1.527991 1.578888 13 8 0 -0.729873 2.703447 0.401043 14 1 0 3.522333 -0.558918 2.535038 15 1 0 1.813046 -0.962033 3.040656 16 1 0 2.916578 -1.303297 -1.101514 17 1 0 4.275605 -1.342234 0.098540 18 1 0 2.017354 2.268540 0.167589 19 1 0 1.580368 -2.078645 0.825148 20 1 0 0.803479 1.063981 -1.526108 21 1 0 0.330535 -1.570066 -0.820999 22 1 0 4.489748 0.795028 0.315682 23 1 0 3.513220 0.989733 -1.201456 24 1 0 0.993229 1.104002 2.150157 25 1 0 2.625462 1.526542 2.769837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.476736 0.000000 3 C 2.498686 2.537507 0.000000 4 C 1.434647 1.473443 2.691134 0.000000 5 C 3.805331 3.422022 2.633136 3.278556 0.000000 6 C 3.488327 3.233833 3.288683 2.706822 1.379079 7 C 2.830164 1.586816 1.462737 2.514507 3.244055 8 C 1.560811 3.021943 1.459106 2.455587 3.219445 9 C 4.107391 4.499725 2.994028 4.057171 1.479931 10 O 3.983688 4.899340 3.753926 4.043044 2.354433 11 C 3.579751 4.249963 3.902925 3.266479 2.324591 12 O 3.956309 4.927437 4.869512 3.721108 3.526074 13 O 4.896773 5.409749 3.456879 5.062792 2.514327 14 H 1.128157 2.678449 2.920345 2.095344 4.724636 15 H 1.118409 3.457903 3.420570 2.147698 4.332027 16 H 3.425339 1.117444 3.215572 2.165246 3.323078 17 H 2.902405 1.125264 3.310787 2.142624 4.542849 18 H 3.513446 3.434446 1.096050 3.665983 2.517954 19 H 2.227962 2.232045 3.564015 1.092829 3.382943 20 H 4.389637 3.459215 2.725576 3.761866 1.087910 21 H 3.828618 3.074721 3.903282 2.701265 2.235582 22 H 3.099778 2.161658 2.139467 3.081175 4.334795 23 H 3.895370 2.222836 2.144167 3.374654 3.302980 24 H 2.207177 3.780865 2.129375 2.980352 2.943546 25 H 2.168189 3.829205 2.160037 3.352671 4.256759 6 7 8 9 10 6 C 0.000000 7 C 3.676990 0.000000 8 C 3.463922 2.534780 0.000000 9 C 2.303689 4.097373 3.175262 0.000000 10 O 2.348721 4.848058 3.395409 1.413272 0.000000 11 C 1.495743 4.647351 3.544970 2.278500 1.405877 12 O 2.498850 5.551915 4.249010 3.418551 2.254654 13 O 3.515301 4.708181 3.678505 1.219767 2.210782 14 H 4.504353 2.931374 2.148671 5.080039 5.067333 15 H 3.809517 3.927937 2.202872 4.395727 3.906956 16 H 3.057530 2.244051 3.893326 4.640559 5.103735 17 H 4.316333 2.157631 3.672517 5.578857 5.934226 18 H 3.562868 2.199559 2.238900 2.644606 3.721665 19 H 2.391872 3.452534 3.271517 4.196943 3.933651 20 H 2.237315 3.036097 3.728498 2.258249 3.380694 21 H 1.089343 3.903438 4.148675 3.371209 3.375468 22 H 4.726318 1.125170 2.915980 5.056614 5.752196 23 H 3.947561 1.119594 3.475342 4.314290 5.283640 24 H 3.174240 3.402580 1.126123 2.459178 2.435002 25 H 4.579262 3.152640 1.124140 4.025843 4.227554 11 12 13 14 15 11 C 0.000000 12 O 1.219084 0.000000 13 O 3.389881 4.434686 0.000000 14 H 4.704247 5.050734 5.768728 0.000000 15 H 3.469666 3.522507 5.183603 1.827515 0.000000 16 H 4.325611 5.036470 5.622124 3.761057 4.300211 17 H 5.256042 5.811840 6.443125 2.667870 3.855489 18 H 4.170524 5.261856 2.791219 3.983001 4.328147 19 H 2.842696 3.067326 5.327803 3.000753 2.491874 20 H 3.392950 4.578223 2.958535 5.149648 5.096988 21 H 2.273512 2.925206 4.569548 4.740567 4.180899 22 H 5.585755 6.402751 5.558219 2.773915 4.204459 23 H 5.124632 6.134922 4.848572 4.044724 4.969456 24 H 2.865407 3.564345 2.930308 3.051197 2.394491 25 H 4.539817 5.146367 4.272536 2.282247 2.631799 16 17 18 19 20 16 H 0.000000 17 H 1.813449 0.000000 18 H 3.895798 4.259361 0.000000 19 H 2.469544 2.886964 4.418298 0.000000 20 H 3.201480 4.526037 2.406879 4.001007 0.000000 21 H 2.614856 4.057220 4.307849 2.128505 2.767501 22 H 2.980986 2.158911 2.881996 4.120927 4.129540 23 H 2.371488 2.776560 2.397341 4.154272 2.730129 24 H 4.479701 4.578995 2.517054 3.497087 3.681376 25 H 4.804175 4.253079 2.773455 4.227459 4.689214 21 22 23 24 25 21 H 0.000000 22 H 4.917801 0.000000 23 H 4.102048 1.814724 0.000000 24 H 4.051860 3.960607 4.194844 0.000000 25 H 5.267805 3.167578 4.104564 1.796310 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.553962 0.944848 1.336405 2 6 0 -2.456921 0.526587 -0.931622 3 6 0 -1.288285 -1.331658 0.341233 4 6 0 -1.578822 1.315071 -0.049427 5 6 0 0.725360 -0.695429 -1.231615 6 6 0 0.755943 0.682921 -1.264395 7 6 0 -2.424518 -1.005659 -0.520335 8 6 0 -0.974467 -0.495673 1.495198 9 6 0 1.655599 -1.131454 -0.166375 10 8 0 2.215625 0.011114 0.448642 11 6 0 1.680543 1.146841 -0.184052 12 8 0 2.013529 2.245610 0.225817 13 8 0 2.060334 -2.188386 0.288506 14 1 0 -2.612922 0.876195 1.719326 15 1 0 -0.979760 1.651975 1.985327 16 1 0 -2.208303 0.655607 -2.013390 17 1 0 -3.531253 0.827493 -0.785035 18 1 0 -0.725294 -2.246061 0.121616 19 1 0 -0.973565 2.126624 -0.460916 20 1 0 0.246020 -1.397486 -1.910509 21 1 0 0.307336 1.368401 -1.982404 22 1 0 -3.397419 -1.171193 0.020099 23 1 0 -2.433664 -1.635869 -1.445669 24 1 0 0.140516 -0.436183 1.641574 25 1 0 -1.390418 -0.904593 2.456166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1712934 0.7153035 0.5852888 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5735835759 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.015518 0.002752 0.006753 Ang= -1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.104358004194E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0000 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 0.003536471 0.006006466 0.007246981 2 6 -0.011948002 0.005801732 0.017188673 3 6 0.009483797 -0.008656063 -0.005792847 4 6 0.010948116 -0.003188374 -0.028713294 5 6 -0.000024321 -0.018440704 0.004826471 6 6 0.005596358 0.016022814 -0.002323802 7 6 -0.011194383 -0.001520730 0.008434156 8 6 -0.000880451 0.001810871 -0.008565907 9 6 -0.006909010 0.004589704 0.005276039 10 8 -0.002328708 -0.005541074 0.003552352 11 6 0.006853440 -0.000370082 -0.006650414 12 8 -0.001825362 0.002362680 0.000773460 13 8 0.003831897 0.002672612 -0.003657831 14 1 -0.000452159 -0.000526843 0.002583601 15 1 -0.000713556 0.000256444 -0.000774000 16 1 -0.001411192 0.000713699 0.001299573 17 1 -0.001384735 -0.000480380 -0.000212999 18 1 -0.005259101 -0.002397864 0.002396441 19 1 0.000405986 -0.000230291 0.002574954 20 1 0.001605195 -0.000730053 0.000340716 21 1 0.000365896 0.001282432 0.000134731 22 1 -0.001274666 0.000399496 0.000843480 23 1 -0.000380398 -0.000179883 0.000847402 24 1 0.000168492 0.002617922 0.000007970 25 1 0.003190396 -0.002274531 -0.001635905 ------------------------------------------------------------------- Cartesian Forces: Max 0.028713294 RMS 0.006360653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023684268 RMS 0.003121490 Search for a saddle point. Step number 28 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03628 -0.00532 0.00215 0.00344 0.00883 Eigenvalues --- 0.01029 0.01383 0.01525 0.01732 0.02082 Eigenvalues --- 0.02358 0.02505 0.02891 0.03021 0.03422 Eigenvalues --- 0.03591 0.03654 0.03670 0.03713 0.03783 Eigenvalues --- 0.03937 0.04003 0.04141 0.04304 0.04422 Eigenvalues --- 0.04921 0.05168 0.05358 0.06443 0.06731 Eigenvalues --- 0.07097 0.07440 0.07848 0.08278 0.08601 Eigenvalues --- 0.09427 0.09703 0.09772 0.11579 0.11779 Eigenvalues --- 0.12145 0.13137 0.16120 0.20282 0.26512 Eigenvalues --- 0.28124 0.29801 0.30546 0.35057 0.35446 Eigenvalues --- 0.36773 0.37446 0.37704 0.37795 0.38071 Eigenvalues --- 0.38157 0.38342 0.38922 0.40288 0.41448 Eigenvalues --- 0.42327 0.42795 0.43598 0.48815 0.50374 Eigenvalues --- 0.66720 0.94166 1.28964 1.30593 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D80 1 0.60498 0.60039 0.14629 -0.12542 -0.11036 A15 D93 D63 D6 D27 1 -0.10536 -0.10433 -0.10015 0.09691 -0.09563 RFO step: Lambda0=9.190626079D-05 Lambda=-8.17470007D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.07127357 RMS(Int)= 0.00275084 Iteration 2 RMS(Cart)= 0.00312252 RMS(Int)= 0.00082967 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00082965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71109 0.00786 0.00000 0.04664 0.04617 2.75726 R2 2.94950 -0.00154 0.00000 -0.01319 -0.01378 2.93573 R3 2.13191 0.00031 0.00000 -0.00081 -0.00081 2.13110 R4 2.11349 -0.00027 0.00000 -0.00120 -0.00120 2.11228 R5 2.78440 -0.02368 0.00000 -0.10181 -0.10180 2.68260 R6 2.99865 -0.00727 0.00000 0.02062 0.02138 3.02003 R7 2.11166 -0.00098 0.00000 0.00508 0.00508 2.11674 R8 2.12644 -0.00112 0.00000 0.00061 0.00061 2.12705 R9 4.97591 -0.00414 0.00000 0.01319 0.01442 4.99032 R10 2.76417 -0.01638 0.00000 -0.05603 -0.05504 2.70913 R11 2.75731 -0.00963 0.00000 -0.01565 -0.01574 2.74157 R12 2.07123 -0.00087 0.00000 0.00039 0.00039 2.07162 R13 5.11515 -0.00293 0.00000 0.02641 0.02501 5.14017 R14 2.06515 -0.00048 0.00000 0.00112 0.00112 2.06626 R15 2.60608 -0.01710 0.00000 -0.05439 -0.05490 2.55118 R16 2.79666 0.00526 0.00000 0.06409 0.06420 2.86087 R17 2.05585 0.00025 0.00000 0.00413 0.00413 2.05998 R18 2.82655 -0.00356 0.00000 -0.01826 -0.01852 2.80802 R19 2.05856 -0.00104 0.00000 0.00235 0.00235 2.06091 R20 2.12626 -0.00076 0.00000 0.00076 0.00076 2.12703 R21 2.11573 -0.00088 0.00000 -0.00155 -0.00155 2.11417 R22 2.12806 0.00021 0.00000 0.00354 0.00354 2.13161 R23 2.12432 -0.00083 0.00000 -0.00127 -0.00127 2.12304 R24 2.67070 0.00168 0.00000 -0.01132 -0.01101 2.65968 R25 2.30503 0.00149 0.00000 -0.00157 -0.00157 2.30346 R26 2.65672 -0.00133 0.00000 0.01003 0.01011 2.66683 R27 2.30374 -0.00056 0.00000 -0.00133 -0.00133 2.30241 A1 1.92078 -0.00395 0.00000 -0.02220 -0.02377 1.89700 A2 1.90425 0.00119 0.00000 0.00240 0.00257 1.90682 A3 1.98910 0.00148 0.00000 0.00005 0.00084 1.98994 A4 1.83155 0.00106 0.00000 0.00605 0.00626 1.83780 A5 1.91122 0.00130 0.00000 0.01818 0.01885 1.93007 A6 1.90018 -0.00109 0.00000 -0.00387 -0.00420 1.89597 A7 1.92770 0.00289 0.00000 0.01507 0.01300 1.94070 A8 1.96626 -0.00141 0.00000 -0.00719 -0.00602 1.96024 A9 1.92611 -0.00114 0.00000 0.01731 0.01718 1.94329 A10 1.93677 -0.00146 0.00000 -0.01915 -0.01933 1.91744 A11 1.81723 0.00042 0.00000 0.00046 0.00162 1.81885 A12 1.88352 0.00078 0.00000 -0.00601 -0.00634 1.87718 A13 1.76028 -0.00144 0.00000 0.00350 0.00364 1.76391 A14 1.74112 0.00200 0.00000 -0.02278 -0.02297 1.71815 A15 1.25464 -0.00126 0.00000 -0.03274 -0.03303 1.22161 A16 2.10042 -0.00019 0.00000 -0.00716 -0.00804 2.09238 A17 2.05659 0.00206 0.00000 0.06866 0.06839 2.12499 A18 2.12467 -0.00183 0.00000 -0.05829 -0.05886 2.06581 A19 2.03822 -0.00132 0.00000 0.00007 0.00006 2.03828 A20 1.93732 0.00056 0.00000 0.04219 0.04135 1.97866 A21 2.14810 0.00009 0.00000 -0.04562 -0.04665 2.10145 A22 1.69141 -0.00138 0.00000 -0.08037 -0.07989 1.61152 A23 2.09673 0.00122 0.00000 0.04496 0.04537 2.14210 A24 1.07777 0.00114 0.00000 0.01700 0.02165 1.09942 A25 1.84695 0.00081 0.00000 0.01524 0.01418 1.86112 A26 1.55034 -0.00087 0.00000 0.04292 0.04330 1.59365 A27 1.45039 -0.00048 0.00000 -0.07743 -0.07704 1.37335 A28 1.87302 0.00280 0.00000 0.01444 0.01393 1.88695 A29 2.26519 -0.00173 0.00000 0.00801 0.00715 2.27234 A30 2.13648 -0.00103 0.00000 -0.01834 -0.01751 2.11898 A31 1.77585 0.00065 0.00000 0.00757 0.00553 1.78138 A32 1.70778 -0.00008 0.00000 0.00854 0.00918 1.71696 A33 1.36299 -0.00063 0.00000 -0.03553 -0.03451 1.32848 A34 1.88235 0.00092 0.00000 0.00156 0.00187 1.88421 A35 2.25940 -0.00059 0.00000 -0.00219 -0.00283 2.25657 A36 2.13585 -0.00033 0.00000 0.00335 0.00338 2.13923 A37 1.96463 0.00144 0.00000 -0.01042 -0.01204 1.95259 A38 1.82234 0.00064 0.00000 -0.00295 -0.00260 1.81974 A39 1.90620 -0.00099 0.00000 -0.00361 -0.00285 1.90335 A40 1.93474 -0.00091 0.00000 0.00370 0.00451 1.93925 A41 1.94734 -0.00072 0.00000 0.01237 0.01235 1.95969 A42 1.88294 0.00060 0.00000 0.00016 -0.00014 1.88280 A43 1.94816 0.00047 0.00000 0.00315 0.00142 1.94958 A44 1.90930 0.00205 0.00000 0.01599 0.01675 1.92605 A45 1.86014 -0.00181 0.00000 -0.00716 -0.00682 1.85332 A46 1.92412 -0.00172 0.00000 -0.02161 -0.02128 1.90284 A47 1.96934 0.00030 0.00000 0.01236 0.01306 1.98240 A48 1.84882 0.00081 0.00000 -0.00199 -0.00220 1.84663 A49 1.90088 -0.00259 0.00000 -0.02733 -0.02726 1.87362 A50 2.39247 -0.00523 0.00000 -0.07027 -0.07047 2.32201 A51 1.98970 0.00783 0.00000 0.09803 0.09780 2.08750 A52 1.88225 -0.00445 0.00000 0.00086 0.00108 1.88333 A53 1.88574 0.00332 0.00000 0.01128 0.01086 1.89660 A54 2.33399 0.00171 0.00000 0.05806 0.05819 2.39217 A55 2.06332 -0.00501 0.00000 -0.06904 -0.06890 1.99441 D1 1.11889 -0.00131 0.00000 0.00723 0.00680 1.12569 D2 -0.79682 0.00085 0.00000 0.08047 0.08060 -0.71622 D3 -2.00470 -0.00084 0.00000 0.04421 0.04343 -1.96127 D4 -0.88192 -0.00108 0.00000 0.01083 0.01085 -0.87107 D5 -2.79763 0.00107 0.00000 0.08407 0.08465 -2.71297 D6 2.27767 -0.00062 0.00000 0.04780 0.04749 2.32516 D7 -3.00966 -0.00157 0.00000 0.01402 0.01380 -2.99586 D8 1.35781 0.00058 0.00000 0.08726 0.08761 1.44542 D9 0.14993 -0.00110 0.00000 0.05099 0.05044 0.20037 D10 -0.54630 0.00092 0.00000 -0.08200 -0.08157 -0.62787 D11 1.58798 0.00048 0.00000 -0.09619 -0.09601 1.49196 D12 -2.70372 0.00147 0.00000 -0.09449 -0.09407 -2.79779 D13 1.50026 0.00097 0.00000 -0.08672 -0.08673 1.41353 D14 -2.64865 0.00052 0.00000 -0.10091 -0.10118 -2.74983 D15 -0.65716 0.00152 0.00000 -0.09921 -0.09923 -0.75639 D16 -2.74574 0.00089 0.00000 -0.07934 -0.07903 -2.82476 D17 -0.61146 0.00044 0.00000 -0.09353 -0.09347 -0.70493 D18 1.38003 0.00144 0.00000 -0.09183 -0.09153 1.28851 D19 -0.66675 -0.00061 0.00000 0.08060 0.07981 -0.58694 D20 1.38829 -0.00135 0.00000 0.07988 0.07949 1.46779 D21 2.45740 -0.00107 0.00000 0.04381 0.04123 2.49863 D22 -2.84348 0.00015 0.00000 0.09956 0.09975 -2.74372 D23 -0.78844 -0.00060 0.00000 0.09884 0.09944 -0.68900 D24 0.28067 -0.00031 0.00000 0.06276 0.06118 0.34185 D25 1.33315 0.00092 0.00000 0.09991 0.09988 1.43303 D26 -2.89500 0.00017 0.00000 0.09919 0.09956 -2.79543 D27 -1.82589 0.00046 0.00000 0.06312 0.06130 -1.76459 D28 -0.28485 -0.00021 0.00000 -0.09685 -0.09753 -0.38238 D29 1.81509 -0.00013 0.00000 -0.09986 -0.10015 1.71494 D30 -2.45794 0.00044 0.00000 -0.10279 -0.10288 -2.56082 D31 1.90862 -0.00098 0.00000 -0.10910 -0.10999 1.79863 D32 -2.27464 -0.00090 0.00000 -0.11212 -0.11260 -2.38724 D33 -0.26447 -0.00033 0.00000 -0.11504 -0.11533 -0.37981 D34 -2.35247 -0.00052 0.00000 -0.12478 -0.12530 -2.47777 D35 -0.25254 -0.00044 0.00000 -0.12779 -0.12792 -0.38046 D36 1.75762 0.00012 0.00000 -0.13071 -0.13065 1.62697 D37 1.28004 -0.00226 0.00000 -0.08559 -0.08643 1.19361 D38 -3.12385 0.00046 0.00000 -0.05701 -0.05714 3.10219 D39 -0.97965 -0.00040 0.00000 -0.07439 -0.07544 -1.05510 D40 -0.87906 -0.00227 0.00000 -0.07122 -0.07128 -0.95034 D41 1.00023 0.00046 0.00000 -0.04265 -0.04198 0.95825 D42 -3.13875 -0.00040 0.00000 -0.06003 -0.06029 3.08414 D43 -2.97956 0.00023 0.00000 -0.01597 -0.01625 -2.99581 D44 -1.10027 0.00295 0.00000 0.01260 0.01305 -1.08722 D45 1.04393 0.00209 0.00000 -0.00478 -0.00526 1.03867 D46 -1.05819 -0.00003 0.00000 0.05472 0.05409 -1.00410 D47 -3.09207 -0.00114 0.00000 0.06259 0.06201 -3.03006 D48 1.09210 -0.00080 0.00000 0.05156 0.05062 1.14271 D49 0.83017 0.00137 0.00000 0.02638 0.02545 0.85562 D50 -1.20371 0.00025 0.00000 0.03426 0.03337 -1.17034 D51 2.98046 0.00060 0.00000 0.02323 0.02198 3.00244 D52 -2.36934 0.00199 0.00000 0.08607 0.08757 -2.28177 D53 1.87997 0.00087 0.00000 0.09394 0.09549 1.97545 D54 -0.21905 0.00122 0.00000 0.08291 0.08409 -0.13496 D55 1.50274 0.00063 0.00000 0.05780 0.05741 1.56015 D56 -0.62300 -0.00110 0.00000 0.05033 0.04994 -0.57306 D57 -2.68615 -0.00116 0.00000 0.05947 0.05882 -2.62733 D58 -0.39604 0.00111 0.00000 0.07168 0.07117 -0.32487 D59 -2.52179 -0.00062 0.00000 0.06421 0.06371 -2.45808 D60 1.69826 -0.00068 0.00000 0.07335 0.07258 1.77084 D61 2.80578 0.00033 0.00000 0.00526 0.00689 2.81267 D62 0.68003 -0.00140 0.00000 -0.00221 -0.00057 0.67946 D63 -1.38311 -0.00146 0.00000 0.00693 0.00830 -1.37481 D64 1.17373 -0.00042 0.00000 -0.10739 -0.10812 1.06560 D65 -0.74902 -0.00151 0.00000 -0.11304 -0.11390 -0.86292 D66 -2.87059 -0.00116 0.00000 -0.11393 -0.11479 -2.98537 D67 -0.95886 0.00160 0.00000 -0.08112 -0.08027 -1.03913 D68 -2.88160 0.00051 0.00000 -0.08677 -0.08604 -2.96765 D69 1.28001 0.00086 0.00000 -0.08766 -0.08693 1.19308 D70 -3.06361 -0.00037 0.00000 -0.17418 -0.17323 3.04635 D71 1.29683 -0.00145 0.00000 -0.17983 -0.17900 1.11783 D72 -0.82474 -0.00110 0.00000 -0.18072 -0.17989 -1.00463 D73 -0.17951 -0.00026 0.00000 0.06812 0.06853 -0.11097 D74 1.60646 0.00016 0.00000 0.08070 0.08118 1.68763 D75 -1.64837 0.00011 0.00000 0.10852 0.10922 -1.53915 D76 -1.81644 -0.00043 0.00000 0.01186 0.01153 -1.80491 D77 -0.03047 -0.00001 0.00000 0.02443 0.02417 -0.00630 D78 2.99789 -0.00006 0.00000 0.05226 0.05222 3.05011 D79 1.46488 -0.00082 0.00000 -0.02032 -0.02065 1.44423 D80 -3.03234 -0.00040 0.00000 -0.00775 -0.00801 -3.04035 D81 -0.00398 -0.00045 0.00000 0.02008 0.02004 0.01606 D82 -1.83289 -0.00065 0.00000 -0.05212 -0.05189 -1.88478 D83 1.32844 -0.00104 0.00000 -0.08469 -0.08399 1.24444 D84 0.02095 0.00011 0.00000 -0.02144 -0.02105 -0.00010 D85 -3.10091 -0.00028 0.00000 -0.05402 -0.05316 3.12912 D86 3.03543 0.00036 0.00000 0.01014 0.00984 3.04527 D87 -0.08643 -0.00003 0.00000 -0.02243 -0.02226 -0.10869 D88 1.86447 0.00086 0.00000 -0.00793 -0.00973 1.85474 D89 -1.25814 0.00029 0.00000 -0.02763 -0.02919 -1.28732 D90 0.03030 -0.00003 0.00000 -0.01959 -0.01957 0.01073 D91 -3.09230 -0.00059 0.00000 -0.03929 -0.03903 -3.13133 D92 -3.00781 0.00005 0.00000 -0.04460 -0.04484 -3.05264 D93 0.15278 -0.00052 0.00000 -0.06430 -0.06430 0.08848 D94 -0.00168 -0.00012 0.00000 0.00900 0.00848 0.00680 D95 3.12520 0.00004 0.00000 0.03153 0.03359 -3.12439 D96 -0.01677 0.00019 0.00000 0.00616 0.00611 -0.01067 D97 3.10925 0.00072 0.00000 0.02376 0.02203 3.13127 Item Value Threshold Converged? Maximum Force 0.023684 0.000450 NO RMS Force 0.003121 0.000300 NO Maximum Displacement 0.362057 0.001800 NO RMS Displacement 0.071503 0.001200 NO Predicted change in Energy=-6.725978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513551 -0.508835 2.234749 2 6 0 3.164930 -0.943635 -0.088511 3 6 0 2.491021 1.374459 0.610633 4 6 0 2.334893 -1.284071 1.011639 5 6 0 0.278331 0.662706 -0.642781 6 6 0 0.072068 -0.639695 -0.353324 7 6 0 3.472659 0.624334 -0.116651 8 6 0 2.116926 0.966273 1.951597 9 6 0 -0.564788 1.493835 0.300766 10 8 0 -1.259338 0.601927 1.139218 11 6 0 -0.890102 -0.711036 0.776791 12 8 0 -1.420303 -1.582398 1.443175 13 8 0 -0.714224 2.695072 0.443972 14 1 0 3.609652 -0.476945 2.498026 15 1 0 1.946931 -0.906625 3.112313 16 1 0 2.724986 -1.262748 -1.067957 17 1 0 4.179552 -1.422837 0.000132 18 1 0 2.003595 2.256844 0.179836 19 1 0 1.556818 -2.049859 0.950533 20 1 0 0.844673 1.122224 -1.452971 21 1 0 0.442728 -1.528182 -0.865756 22 1 0 4.488144 0.716244 0.360065 23 1 0 3.560870 0.960193 -1.180168 24 1 0 1.005132 1.105500 2.081622 25 1 0 2.598769 1.580723 2.759342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.451710 0.000000 3 C 2.486977 2.513268 0.000000 4 C 1.459078 1.419573 2.693132 0.000000 5 C 3.827387 3.349628 2.640764 3.279709 0.000000 6 C 3.560348 3.119022 3.292014 2.720059 1.350028 7 C 2.780834 1.598129 1.433611 2.491898 3.237595 8 C 1.553521 2.984644 1.450775 2.448485 3.194274 9 C 4.150560 4.472539 3.073799 4.078021 1.513905 10 O 4.082729 4.844609 3.865411 4.061005 2.354493 11 C 3.708285 4.152846 3.976039 3.283918 2.295121 12 O 4.153833 4.876314 4.973387 3.791665 3.503863 13 O 4.887784 5.345238 3.470647 5.045090 2.509324 14 H 1.127727 2.665662 2.870763 2.117973 4.718175 15 H 1.117773 3.424933 3.428962 2.169289 4.398608 16 H 3.394253 1.120133 3.134846 2.115973 3.142335 17 H 2.933338 1.125589 3.323960 2.108357 4.470163 18 H 3.483059 3.415227 1.096254 3.652359 2.488878 19 H 2.222455 2.211192 3.565700 1.093420 3.395760 20 H 4.364033 3.393099 2.651894 3.753040 1.090095 21 H 3.865295 2.890707 3.847148 2.676656 2.208332 22 H 2.985678 2.169635 2.117671 3.010365 4.327944 23 H 3.862198 2.230032 2.126772 3.368049 3.339513 24 H 2.214691 3.684177 2.108083 2.936525 2.854238 25 H 2.156088 3.847492 2.161274 3.366176 4.219198 6 7 8 9 10 6 C 0.000000 7 C 3.635629 0.000000 8 C 3.474656 2.496514 0.000000 9 C 2.320640 4.151054 3.192986 0.000000 10 O 2.354134 4.895866 3.491686 1.407445 0.000000 11 C 1.485941 4.649208 3.638097 2.279010 1.411227 12 O 2.518585 5.589615 4.389328 3.391196 2.211238 13 O 3.517755 4.704492 3.643775 1.218937 2.271953 14 H 4.546557 2.840443 2.147019 5.112522 5.168887 15 H 3.949304 3.885600 2.209956 4.469422 4.055736 16 H 2.817245 2.241668 3.802101 4.504972 4.921735 17 H 4.196387 2.168928 3.710861 5.577287 5.914281 18 H 3.522072 2.216109 2.194893 2.682052 3.782314 19 H 2.427568 3.458415 3.226903 4.181050 3.872765 20 H 2.215964 2.989976 3.637861 2.280410 3.378907 21 H 1.090589 3.791433 4.118582 3.392411 3.384422 22 H 4.674315 1.125573 2.866734 5.112758 5.801181 23 H 3.926200 1.118772 3.448618 4.415767 5.361185 24 H 3.137717 3.339553 1.127997 2.405597 2.503904 25 H 4.582921 3.154314 1.123465 4.007523 4.297422 11 12 13 14 15 11 C 0.000000 12 O 1.218382 0.000000 13 O 3.426845 4.449011 0.000000 14 H 4.823405 5.256917 5.742537 0.000000 15 H 3.679901 3.818501 5.212869 1.823901 0.000000 16 H 4.095893 4.857096 5.456962 3.757174 4.266949 17 H 5.177958 5.784999 6.411179 2.731112 3.864809 18 H 4.187857 5.297063 2.765566 3.927725 4.313950 19 H 2.794646 3.053598 5.284752 3.013789 2.476382 20 H 3.367806 4.564291 2.915888 5.080632 5.115957 21 H 2.267625 2.967320 4.570536 4.738094 4.298138 22 H 5.579992 6.431689 5.566636 2.601216 4.082443 23 H 5.141385 6.177279 4.891223 3.949286 4.951283 24 H 2.931603 3.676294 2.857415 3.075882 2.449073 25 H 4.621135 5.281152 4.192688 2.307416 2.595454 16 17 18 19 20 16 H 0.000000 17 H 1.811686 0.000000 18 H 3.803277 4.278684 0.000000 19 H 2.461394 2.859223 4.397871 0.000000 20 H 3.061357 4.439624 2.301417 4.043029 0.000000 21 H 2.306521 3.837279 4.225634 2.193683 2.744272 22 H 3.010711 2.190993 2.928978 4.073408 4.089841 23 H 2.377553 2.730331 2.440495 4.197204 2.734667 24 H 4.299575 4.560925 2.437070 3.397059 3.538272 25 H 4.769641 4.374185 2.732256 4.187909 4.585919 21 22 23 24 25 21 H 0.000000 22 H 4.785966 0.000000 23 H 4.001708 1.814295 0.000000 24 H 3.992444 3.904696 4.146346 0.000000 25 H 5.239765 3.173892 4.102492 1.795779 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.632047 0.836107 1.408056 2 6 0 -2.342332 0.670127 -0.932634 3 6 0 -1.371953 -1.337203 0.227325 4 6 0 -1.559407 1.342982 0.041780 5 6 0 0.725739 -0.643251 -1.218965 6 6 0 0.762919 0.706258 -1.223171 7 6 0 -2.444877 -0.892355 -0.613024 8 6 0 -1.049055 -0.603592 1.436581 9 6 0 1.672538 -1.136861 -0.145733 10 8 0 2.248902 -0.004086 0.458855 11 6 0 1.711759 1.141723 -0.165773 12 8 0 2.127206 2.196582 0.280467 13 8 0 1.976512 -2.249756 0.247807 14 1 0 -2.713896 0.725007 1.706434 15 1 0 -1.118524 1.483043 2.161172 16 1 0 -1.950778 0.821235 -1.971166 17 1 0 -3.410071 1.026002 -0.917250 18 1 0 -0.776065 -2.223873 -0.018659 19 1 0 -0.887077 2.168554 -0.207156 20 1 0 0.220708 -1.335254 -1.893045 21 1 0 0.278712 1.408387 -1.902835 22 1 0 -3.438277 -1.005034 -0.095941 23 1 0 -2.492667 -1.459772 -1.576043 24 1 0 0.071859 -0.570643 1.558416 25 1 0 -1.444579 -1.083171 2.372389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1747962 0.7086967 0.5806463 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5687193841 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.025318 0.007891 0.011405 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.154157428778E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0000 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 0.002864061 -0.004139895 -0.004215167 2 6 0.010601131 0.008422872 -0.016988256 3 6 -0.002710366 0.003631570 0.000500165 4 6 -0.011322618 -0.003363601 0.022225141 5 6 -0.002333069 0.019866269 0.001690652 6 6 0.000468873 -0.010273867 0.001536978 7 6 0.002884414 -0.003040896 -0.003161533 8 6 -0.004212879 -0.000607798 0.004042927 9 6 0.008734678 -0.009484450 -0.010426586 10 8 -0.000087334 0.012656269 -0.000532822 11 6 -0.003567779 -0.000425500 0.004743680 12 8 0.001814239 -0.005222665 -0.001969460 13 8 -0.003062920 -0.005130967 0.003028762 14 1 -0.000956544 -0.000954003 0.002256378 15 1 -0.001243771 0.000775265 -0.001917467 16 1 0.000564849 -0.000502447 -0.000771065 17 1 0.001176668 0.002327498 -0.000404039 18 1 -0.001872540 -0.001968729 -0.002351308 19 1 -0.000697728 0.000214690 0.000167676 20 1 0.000458913 -0.000519761 0.000749364 21 1 -0.000737349 -0.000206759 0.000536167 22 1 -0.000578713 -0.001507341 0.000738879 23 1 0.000021083 -0.000685531 -0.000288847 24 1 0.000502363 0.001038848 0.002005422 25 1 0.003292340 -0.000899073 -0.001195643 ------------------------------------------------------------------- Cartesian Forces: Max 0.022225141 RMS 0.005598809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021169392 RMS 0.002542185 Search for a saddle point. Step number 29 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03615 -0.00372 0.00254 0.00318 0.00882 Eigenvalues --- 0.01050 0.01384 0.01516 0.01747 0.02051 Eigenvalues --- 0.02345 0.02480 0.02872 0.03022 0.03346 Eigenvalues --- 0.03597 0.03639 0.03667 0.03703 0.03764 Eigenvalues --- 0.03915 0.03990 0.04126 0.04244 0.04424 Eigenvalues --- 0.04948 0.05124 0.05334 0.06421 0.06731 Eigenvalues --- 0.07097 0.07445 0.07841 0.08247 0.08584 Eigenvalues --- 0.09604 0.09701 0.10202 0.11575 0.11629 Eigenvalues --- 0.12118 0.13095 0.15809 0.20473 0.26563 Eigenvalues --- 0.28029 0.29630 0.30466 0.35089 0.35719 Eigenvalues --- 0.36911 0.37489 0.37705 0.37795 0.38070 Eigenvalues --- 0.38161 0.38343 0.38904 0.40283 0.41569 Eigenvalues --- 0.42288 0.42946 0.43573 0.49218 0.50410 Eigenvalues --- 0.66743 0.93664 1.29028 1.30589 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 D80 1 -0.60198 -0.59962 -0.14356 0.12405 0.11135 A15 D27 D63 D93 D86 1 0.10453 0.10259 0.10055 0.09964 -0.09387 RFO step: Lambda0=1.023405799D-04 Lambda=-7.00051832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.07479210 RMS(Int)= 0.00302541 Iteration 2 RMS(Cart)= 0.00371447 RMS(Int)= 0.00083557 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00083552 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75726 -0.00464 0.00000 -0.01588 -0.01692 2.74034 R2 2.93573 0.00157 0.00000 0.01424 0.01420 2.94993 R3 2.13110 -0.00043 0.00000 -0.00290 -0.00290 2.12820 R4 2.11228 -0.00115 0.00000 0.00015 0.00015 2.11244 R5 2.68260 0.02117 0.00000 0.07421 0.07367 2.75627 R6 3.02003 -0.00463 0.00000 0.01060 0.01080 3.03082 R7 2.11674 0.00060 0.00000 -0.00226 -0.00226 2.11449 R8 2.12705 0.00004 0.00000 -0.00544 -0.00544 2.12162 R9 4.99032 -0.00150 0.00000 0.02706 0.02762 5.01794 R10 2.70913 0.00494 0.00000 -0.00473 -0.00430 2.70483 R11 2.74157 0.00538 0.00000 0.00383 0.00445 2.74602 R12 2.07162 0.00017 0.00000 -0.00018 -0.00018 2.07144 R13 5.14017 0.00002 0.00000 0.06089 0.06043 5.20060 R14 2.06626 0.00034 0.00000 0.00076 0.00076 2.06702 R15 2.55118 0.01050 0.00000 0.05107 0.05066 2.60184 R16 2.86087 -0.01123 0.00000 -0.06792 -0.06812 2.79275 R17 2.05998 -0.00054 0.00000 0.00089 0.00089 2.06087 R18 2.80802 0.00154 0.00000 0.01907 0.01887 2.82689 R19 2.06091 -0.00033 0.00000 -0.00269 -0.00269 2.05822 R20 2.12703 -0.00033 0.00000 0.00024 0.00024 2.12727 R21 2.11417 0.00007 0.00000 -0.00328 -0.00328 2.11089 R22 2.13161 -0.00014 0.00000 -0.00360 -0.00360 2.12801 R23 2.12304 0.00006 0.00000 0.00009 0.00009 2.12313 R24 2.65968 -0.00297 0.00000 0.01164 0.01216 2.67185 R25 2.30346 -0.00433 0.00000 -0.00066 -0.00066 2.30280 R26 2.66683 0.00531 0.00000 0.00257 0.00309 2.66993 R27 2.30241 0.00187 0.00000 0.00186 0.00186 2.30427 A1 1.89700 0.00049 0.00000 -0.00444 -0.00590 1.89111 A2 1.90682 0.00024 0.00000 0.01762 0.01758 1.92441 A3 1.98994 -0.00026 0.00000 -0.01001 -0.00933 1.98061 A4 1.83780 0.00023 0.00000 0.00819 0.00856 1.84636 A5 1.93007 -0.00053 0.00000 -0.00712 -0.00678 1.92329 A6 1.89597 -0.00012 0.00000 -0.00240 -0.00254 1.89343 A7 1.94070 -0.00169 0.00000 -0.03473 -0.03727 1.90343 A8 1.96024 0.00088 0.00000 -0.00011 0.00006 1.96031 A9 1.94329 0.00157 0.00000 0.02313 0.02410 1.96739 A10 1.91744 0.00052 0.00000 0.01464 0.01479 1.93223 A11 1.81885 -0.00103 0.00000 -0.00604 -0.00439 1.81446 A12 1.87718 -0.00033 0.00000 0.00418 0.00364 1.88082 A13 1.76391 -0.00029 0.00000 0.02042 0.02052 1.78443 A14 1.71815 0.00100 0.00000 0.04359 0.04308 1.76123 A15 1.22161 -0.00091 0.00000 -0.10966 -0.10844 1.11317 A16 2.09238 0.00015 0.00000 -0.01104 -0.01236 2.08002 A17 2.12499 -0.00108 0.00000 0.02396 0.02298 2.14797 A18 2.06581 0.00093 0.00000 -0.01312 -0.01208 2.05373 A19 2.03828 -0.00054 0.00000 0.02697 0.02780 2.06608 A20 1.97866 0.00195 0.00000 0.05957 0.05962 2.03828 A21 2.10145 0.00056 0.00000 -0.00656 -0.00665 2.09479 A22 1.61152 -0.00189 0.00000 -0.09778 -0.09871 1.51281 A23 2.14210 -0.00003 0.00000 -0.02286 -0.02471 2.11739 A24 1.09942 0.00003 0.00000 -0.00563 -0.00415 1.09527 A25 1.86112 -0.00126 0.00000 -0.02246 -0.02385 1.83728 A26 1.59365 0.00196 0.00000 0.04198 0.04248 1.63612 A27 1.37335 -0.00024 0.00000 -0.00908 -0.00953 1.36382 A28 1.88695 -0.00197 0.00000 -0.01453 -0.01435 1.87259 A29 2.27234 0.00102 0.00000 -0.03384 -0.03436 2.23798 A30 2.11898 0.00095 0.00000 0.04874 0.04906 2.16804 A31 1.78138 0.00022 0.00000 0.01068 0.00888 1.79026 A32 1.71696 0.00004 0.00000 -0.02079 -0.01951 1.69745 A33 1.32848 -0.00002 0.00000 0.00333 0.00386 1.33234 A34 1.88421 -0.00036 0.00000 -0.00052 -0.00059 1.88363 A35 2.25657 0.00058 0.00000 0.00178 0.00147 2.25804 A36 2.13923 -0.00024 0.00000 -0.00082 -0.00046 2.13877 A37 1.95259 0.00131 0.00000 -0.01282 -0.01634 1.93625 A38 1.81974 -0.00134 0.00000 -0.01259 -0.01078 1.80896 A39 1.90335 -0.00077 0.00000 -0.00535 -0.00496 1.89839 A40 1.93925 0.00004 0.00000 -0.00637 -0.00645 1.93280 A41 1.95969 0.00005 0.00000 0.02380 0.02538 1.98507 A42 1.88280 0.00059 0.00000 0.01138 0.01077 1.89357 A43 1.94958 0.00062 0.00000 -0.00719 -0.00741 1.94218 A44 1.92605 -0.00058 0.00000 0.00338 0.00387 1.92992 A45 1.85332 -0.00018 0.00000 -0.01398 -0.01454 1.83877 A46 1.90284 0.00061 0.00000 0.01366 0.01336 1.91620 A47 1.98240 -0.00095 0.00000 -0.00929 -0.00912 1.97328 A48 1.84663 0.00044 0.00000 0.01414 0.01419 1.86082 A49 1.87362 0.00586 0.00000 0.03526 0.03492 1.90854 A50 2.32201 0.00295 0.00000 0.04546 0.04563 2.36763 A51 2.08750 -0.00880 0.00000 -0.08074 -0.08057 2.00693 A52 1.88333 -0.00054 0.00000 -0.01121 -0.01071 1.87263 A53 1.89660 -0.00299 0.00000 -0.00879 -0.00931 1.88728 A54 2.39217 -0.00491 0.00000 -0.08165 -0.08156 2.31061 A55 1.99441 0.00790 0.00000 0.09045 0.09041 2.08482 D1 1.12569 -0.00079 0.00000 -0.02550 -0.02635 1.09933 D2 -0.71622 0.00066 0.00000 0.04400 0.04451 -0.67171 D3 -1.96127 -0.00044 0.00000 0.02417 0.02407 -1.93720 D4 -0.87107 -0.00146 0.00000 -0.04216 -0.04271 -0.91377 D5 -2.71297 0.00000 0.00000 0.02734 0.02816 -2.68481 D6 2.32516 -0.00111 0.00000 0.00752 0.00772 2.33288 D7 -2.99586 -0.00130 0.00000 -0.04523 -0.04595 -3.04181 D8 1.44542 0.00016 0.00000 0.02427 0.02492 1.47034 D9 0.20037 -0.00094 0.00000 0.00445 0.00448 0.20485 D10 -0.62787 -0.00014 0.00000 0.00158 0.00230 -0.62557 D11 1.49196 0.00065 0.00000 0.01644 0.01695 1.50891 D12 -2.79779 0.00079 0.00000 0.02713 0.02759 -2.77020 D13 1.41353 0.00050 0.00000 0.02414 0.02434 1.43787 D14 -2.74983 0.00129 0.00000 0.03899 0.03898 -2.71084 D15 -0.75639 0.00142 0.00000 0.04968 0.04962 -0.70677 D16 -2.82476 0.00022 0.00000 0.02235 0.02272 -2.80204 D17 -0.70493 0.00101 0.00000 0.03720 0.03737 -0.66756 D18 1.28851 0.00114 0.00000 0.04790 0.04800 1.33651 D19 -0.58694 -0.00024 0.00000 0.08649 0.08586 -0.50108 D20 1.46779 0.00074 0.00000 0.10629 0.10452 1.57230 D21 2.49863 -0.00058 0.00000 0.03617 0.03540 2.53403 D22 -2.74372 -0.00030 0.00000 0.09347 0.09399 -2.64973 D23 -0.68900 0.00068 0.00000 0.11327 0.11265 -0.57635 D24 0.34185 -0.00064 0.00000 0.04314 0.04353 0.38538 D25 1.43303 -0.00160 0.00000 0.07177 0.07169 1.50471 D26 -2.79543 -0.00062 0.00000 0.09156 0.09035 -2.70509 D27 -1.76459 -0.00194 0.00000 0.02144 0.02123 -1.74336 D28 -0.38238 0.00008 0.00000 -0.12660 -0.12529 -0.50767 D29 1.71494 0.00000 0.00000 -0.14871 -0.14763 1.56731 D30 -2.56082 -0.00034 0.00000 -0.14432 -0.14282 -2.70363 D31 1.79863 0.00038 0.00000 -0.14085 -0.14099 1.65764 D32 -2.38724 0.00030 0.00000 -0.16296 -0.16332 -2.55056 D33 -0.37981 -0.00004 0.00000 -0.15857 -0.15851 -0.53832 D34 -2.47777 -0.00030 0.00000 -0.13260 -0.13240 -2.61018 D35 -0.38046 -0.00039 0.00000 -0.15470 -0.15474 -0.53519 D36 1.62697 -0.00072 0.00000 -0.15031 -0.14992 1.47705 D37 1.19361 0.00180 0.00000 -0.05900 -0.05940 1.13421 D38 3.10219 0.00020 0.00000 -0.06355 -0.06446 3.03774 D39 -1.05510 0.00076 0.00000 -0.02202 -0.02261 -1.07770 D40 -0.95034 0.00140 0.00000 -0.06777 -0.06843 -1.01877 D41 0.95825 -0.00020 0.00000 -0.07233 -0.07349 0.88476 D42 3.08414 0.00036 0.00000 -0.03079 -0.03164 3.05250 D43 -2.99581 0.00072 0.00000 -0.04150 -0.04073 -3.03654 D44 -1.08722 -0.00087 0.00000 -0.04606 -0.04578 -1.13300 D45 1.03867 -0.00031 0.00000 -0.00453 -0.00393 1.03474 D46 -1.00410 -0.00098 0.00000 0.04921 0.05089 -0.95322 D47 -3.03006 -0.00015 0.00000 0.07698 0.07810 -2.95196 D48 1.14271 -0.00097 0.00000 0.05032 0.05079 1.19350 D49 0.85562 0.00010 0.00000 0.11136 0.11203 0.96765 D50 -1.17034 0.00092 0.00000 0.13913 0.13924 -1.03109 D51 3.00244 0.00011 0.00000 0.11247 0.11193 3.11437 D52 -2.28177 0.00028 0.00000 0.16578 0.16735 -2.11442 D53 1.97545 0.00110 0.00000 0.19354 0.19456 2.17001 D54 -0.13496 0.00029 0.00000 0.16688 0.16725 0.03229 D55 1.56015 -0.00049 0.00000 0.00528 0.00527 1.56543 D56 -0.57306 -0.00058 0.00000 -0.00365 -0.00390 -0.57696 D57 -2.62733 -0.00096 0.00000 -0.02485 -0.02509 -2.65242 D58 -0.32487 -0.00084 0.00000 -0.04395 -0.04334 -0.36820 D59 -2.45808 -0.00093 0.00000 -0.05288 -0.05252 -2.51059 D60 1.77084 -0.00131 0.00000 -0.07407 -0.07370 1.69714 D61 2.81267 -0.00102 0.00000 -0.09644 -0.09559 2.71708 D62 0.67946 -0.00111 0.00000 -0.10537 -0.10477 0.57469 D63 -1.37481 -0.00149 0.00000 -0.12657 -0.12596 -1.50077 D64 1.06560 -0.00058 0.00000 -0.09765 -0.09858 0.96702 D65 -0.86292 -0.00027 0.00000 -0.09374 -0.09444 -0.95736 D66 -2.98537 -0.00002 0.00000 -0.09712 -0.09797 -3.08335 D67 -1.03913 0.00043 0.00000 -0.09474 -0.09286 -1.13199 D68 -2.96765 0.00075 0.00000 -0.09084 -0.08873 -3.05637 D69 1.19308 0.00100 0.00000 -0.09421 -0.09226 1.10082 D70 3.04635 -0.00065 0.00000 -0.12851 -0.12900 2.91735 D71 1.11783 -0.00034 0.00000 -0.12461 -0.12486 0.99297 D72 -1.00463 -0.00009 0.00000 -0.12798 -0.12840 -1.13302 D73 -0.11097 0.00088 0.00000 0.07209 0.07140 -0.03957 D74 1.68763 0.00091 0.00000 0.05333 0.05330 1.74093 D75 -1.53915 0.00068 0.00000 0.05910 0.05916 -1.47999 D76 -1.80491 -0.00015 0.00000 0.03885 0.03805 -1.76686 D77 -0.00630 -0.00012 0.00000 0.02009 0.01995 0.01365 D78 3.05011 -0.00035 0.00000 0.02587 0.02581 3.07591 D79 1.44423 -0.00020 0.00000 0.03138 0.03082 1.47505 D80 -3.04035 -0.00017 0.00000 0.01262 0.01272 -3.02763 D81 0.01606 -0.00041 0.00000 0.01840 0.01858 0.03464 D82 -1.88478 0.00092 0.00000 -0.00230 -0.00059 -1.88537 D83 1.24444 0.00085 0.00000 -0.00425 -0.00304 1.24141 D84 -0.00010 0.00001 0.00000 -0.01325 -0.01317 -0.01327 D85 3.12912 -0.00006 0.00000 -0.01521 -0.01561 3.11350 D86 3.04527 0.00009 0.00000 -0.01220 -0.01224 3.03303 D87 -0.10869 0.00002 0.00000 -0.01416 -0.01469 -0.12338 D88 1.85474 0.00032 0.00000 -0.01708 -0.01835 1.83638 D89 -1.28732 0.00003 0.00000 0.01812 0.01631 -1.27102 D90 0.01073 0.00015 0.00000 -0.02062 -0.02046 -0.00973 D91 -3.13133 -0.00013 0.00000 0.01458 0.01420 -3.11713 D92 -3.05264 0.00032 0.00000 -0.02608 -0.02595 -3.07860 D93 0.08848 0.00003 0.00000 0.00912 0.00871 0.09719 D94 0.00680 0.00010 0.00000 0.00016 0.00023 0.00703 D95 -3.12439 0.00008 0.00000 0.00089 0.00125 -3.12314 D96 -0.01067 -0.00014 0.00000 0.01198 0.01199 0.00132 D97 3.13127 0.00007 0.00000 -0.01428 -0.01736 3.11391 Item Value Threshold Converged? Maximum Force 0.021169 0.000450 NO RMS Force 0.002542 0.000300 NO Maximum Displacement 0.332714 0.001800 NO RMS Displacement 0.075489 0.001200 NO Predicted change in Energy=-5.860584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555755 -0.467173 2.278506 2 6 0 3.096947 -0.953724 -0.111293 3 6 0 2.512277 1.372337 0.602458 4 6 0 2.320111 -1.256937 1.085358 5 6 0 0.269631 0.712560 -0.657011 6 6 0 0.089072 -0.627565 -0.397904 7 6 0 3.492577 0.600507 -0.098975 8 6 0 2.175085 1.014971 1.970003 9 6 0 -0.592000 1.461420 0.281535 10 8 0 -1.303688 0.548966 1.093930 11 6 0 -0.912952 -0.752144 0.705827 12 8 0 -1.376344 -1.716712 1.290401 13 8 0 -0.810740 2.637316 0.514723 14 1 0 3.653874 -0.455909 2.528153 15 1 0 1.992737 -0.832139 3.172601 16 1 0 2.548921 -1.215080 -1.051179 17 1 0 4.085880 -1.484802 -0.132464 18 1 0 1.956380 2.196012 0.139742 19 1 0 1.508617 -1.990107 1.065761 20 1 0 0.849310 1.172921 -1.457871 21 1 0 0.504450 -1.492941 -0.912554 22 1 0 4.478280 0.619339 0.444384 23 1 0 3.661286 0.936791 -1.150744 24 1 0 1.076749 1.187024 2.149275 25 1 0 2.725259 1.628541 2.733629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.498151 0.000000 3 C 2.488941 2.502367 0.000000 4 C 1.450124 1.458556 2.680150 0.000000 5 C 3.903254 3.326865 2.655378 3.334552 0.000000 6 C 3.643271 3.039052 3.297310 2.752037 1.376834 7 C 2.769475 1.603842 1.431334 2.495480 3.272819 8 C 1.561037 3.009549 1.453131 2.442375 3.259357 9 C 4.197109 4.426688 3.122093 4.063986 1.477859 10 O 4.163059 4.803773 3.934600 4.048862 2.359637 11 C 3.819222 4.097269 4.031910 3.294170 2.324045 12 O 4.242535 4.749445 5.013668 3.730578 3.521790 13 O 4.907349 5.343920 3.556728 5.029221 2.498969 14 H 1.126195 2.743112 2.890334 2.121846 4.792044 15 H 1.117853 3.466702 3.425678 2.155043 4.474496 16 H 3.412655 1.118939 3.070925 2.149161 3.011034 17 H 3.031439 1.122711 3.343587 2.157070 4.434783 18 H 3.467869 3.359278 1.096161 3.598520 2.383394 19 H 2.210560 2.232115 3.539493 1.093821 3.436195 20 H 4.422938 3.374577 2.655218 3.812542 1.090568 21 H 3.929748 2.766554 3.812670 2.709977 2.232639 22 H 2.870647 2.165961 2.111199 2.930692 4.351378 23 H 3.866920 2.230019 2.140942 3.407542 3.434730 24 H 2.222731 3.711357 2.118426 2.941228 2.958343 25 H 2.151253 3.860029 2.157057 3.347675 4.285507 6 7 8 9 10 6 C 0.000000 7 C 3.630615 0.000000 8 C 3.557577 2.487617 0.000000 9 C 2.299860 4.191626 3.272155 0.000000 10 O 2.355754 4.942655 3.617530 1.413880 0.000000 11 C 1.495926 4.678254 3.775818 2.276598 1.412864 12 O 2.486777 5.568327 4.531732 3.425424 2.275341 13 O 3.507420 4.800391 3.696619 1.218587 2.222540 14 H 4.615093 2.836166 2.159128 5.172125 5.257774 15 H 4.051456 3.873655 2.211630 4.505501 4.134579 16 H 2.612049 2.256886 3.773648 4.336492 4.749310 17 H 4.096313 2.168327 3.784226 5.543841 5.889626 18 H 3.427607 2.227672 2.189188 2.655931 3.775086 19 H 2.452335 3.464678 3.208165 4.115901 3.789030 20 H 2.223340 3.026734 3.678716 2.277310 3.396529 21 H 1.089164 3.738094 4.170106 3.369911 3.385960 22 H 4.639975 1.125701 2.790832 5.142310 5.818764 23 H 3.971736 1.117035 3.457450 4.518528 5.462594 24 H 3.279689 3.351844 1.126092 2.519616 2.680923 25 H 4.673970 3.109546 1.123514 4.128546 4.481798 11 12 13 14 15 11 C 0.000000 12 O 1.219365 0.000000 13 O 3.396381 4.458603 0.000000 14 H 4.925903 5.331486 5.792643 0.000000 15 H 3.812401 3.959274 5.192390 1.821054 0.000000 16 H 3.909725 4.598080 5.346057 3.822156 4.277417 17 H 5.121312 5.649266 6.433319 2.885158 3.966191 18 H 4.152727 5.266922 2.827068 3.952047 4.285937 19 H 2.743375 2.906580 5.205392 3.015705 2.452353 20 H 3.390137 4.566893 2.965020 5.138780 5.173873 21 H 2.275295 2.905249 4.563537 4.778366 4.397744 22 H 5.569084 6.359992 5.661353 2.485538 3.965839 23 H 5.217567 6.194996 5.066022 3.933694 4.960290 24 H 3.130946 3.897052 2.887511 3.079668 2.441977 25 H 4.797522 5.486052 4.294701 2.291174 2.604656 16 17 18 19 20 16 H 0.000000 17 H 1.810809 0.000000 18 H 3.661276 4.261133 0.000000 19 H 2.482808 2.886755 4.310637 0.000000 20 H 2.959160 4.392673 2.196517 4.099775 0.000000 21 H 2.067919 3.665412 4.101683 2.273601 2.742831 22 H 3.053560 2.216787 2.989763 4.001777 4.134544 23 H 2.424421 2.661069 2.481470 4.256009 2.838537 24 H 4.263836 4.625998 2.414545 3.384476 3.614336 25 H 4.737304 4.445074 2.764317 4.166127 4.614699 21 22 23 24 25 21 H 0.000000 22 H 4.700462 0.000000 23 H 3.990733 1.820079 0.000000 24 H 4.109080 3.846990 4.199115 0.000000 25 H 5.288696 3.054867 4.054999 1.803883 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.706959 0.734164 1.462976 2 6 0 -2.239046 0.759105 -0.977725 3 6 0 -1.424171 -1.339208 0.115391 4 6 0 -1.528940 1.338572 0.156891 5 6 0 0.764167 -0.651223 -1.222100 6 6 0 0.792555 0.724887 -1.187640 7 6 0 -2.464684 -0.806115 -0.710359 8 6 0 -1.161025 -0.727219 1.406829 9 6 0 1.678471 -1.136009 -0.167067 10 8 0 2.267409 -0.029604 0.487210 11 6 0 1.748025 1.138898 -0.113645 12 8 0 2.090125 2.231553 0.305789 13 8 0 2.017175 -2.226210 0.259194 14 1 0 -2.803201 0.642690 1.704222 15 1 0 -1.208641 1.300876 2.287665 16 1 0 -1.699678 0.921645 -1.944517 17 1 0 -3.278738 1.166881 -1.092781 18 1 0 -0.771440 -2.161074 -0.200911 19 1 0 -0.801142 2.143743 0.021048 20 1 0 0.257318 -1.297987 -1.939135 21 1 0 0.298830 1.442781 -1.841203 22 1 0 -3.455553 -0.844382 -0.177520 23 1 0 -2.570365 -1.326995 -1.692847 24 1 0 -0.055236 -0.745030 1.618951 25 1 0 -1.660186 -1.264172 2.258183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1635056 0.6986404 0.5761420 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.2661891543 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 -0.019795 0.010771 0.001899 Ang= -2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.158765950891E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0000 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 0.002434916 -0.004140161 -0.005388468 2 6 -0.005212293 0.006684794 0.015243224 3 6 -0.005880002 0.005321679 0.004524612 4 6 0.006775507 -0.001953244 -0.010290913 5 6 0.000494485 -0.027481109 -0.001085135 6 6 0.000117460 0.019868281 -0.002765138 7 6 0.002600222 -0.007033856 -0.003536181 8 6 -0.001247481 0.000650225 0.000791489 9 6 -0.006193976 0.005175879 0.006218166 10 8 0.000509537 -0.010423236 -0.001055211 11 6 0.008432557 0.000953418 -0.002730278 12 8 -0.003198537 0.006805094 0.001270761 13 8 0.000900831 0.003424712 -0.001409189 14 1 -0.000711018 -0.000023095 0.001252312 15 1 -0.001119367 0.000820356 -0.001045714 16 1 0.001293806 -0.000536764 0.000685375 17 1 -0.000198701 0.001688721 0.001478963 18 1 0.001624385 -0.000556880 -0.002178106 19 1 -0.000773694 0.000448204 -0.001001914 20 1 -0.000595899 0.000835502 0.001668243 21 1 -0.001547949 0.000054885 0.000165878 22 1 -0.000026516 -0.000680883 -0.000409084 23 1 -0.001041056 -0.000204594 -0.000134384 24 1 0.000345786 0.001097297 0.000816290 25 1 0.002216998 -0.000795225 -0.001085597 ------------------------------------------------------------------- Cartesian Forces: Max 0.027481109 RMS 0.005453489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017703992 RMS 0.002422586 Search for a saddle point. Step number 30 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03658 -0.00195 0.00235 0.00317 0.00884 Eigenvalues --- 0.01044 0.01384 0.01517 0.01762 0.02109 Eigenvalues --- 0.02337 0.02506 0.02908 0.02999 0.03327 Eigenvalues --- 0.03582 0.03634 0.03673 0.03708 0.03761 Eigenvalues --- 0.03893 0.03979 0.04104 0.04189 0.04463 Eigenvalues --- 0.04896 0.05259 0.05329 0.06406 0.06728 Eigenvalues --- 0.07087 0.07433 0.07849 0.08231 0.08554 Eigenvalues --- 0.09606 0.09680 0.10556 0.11561 0.11679 Eigenvalues --- 0.12046 0.13098 0.15530 0.20653 0.26721 Eigenvalues --- 0.27968 0.29625 0.30313 0.35050 0.35809 Eigenvalues --- 0.37070 0.37503 0.37707 0.37795 0.38068 Eigenvalues --- 0.38171 0.38343 0.38901 0.40278 0.41672 Eigenvalues --- 0.42280 0.43010 0.43572 0.49177 0.50437 Eigenvalues --- 0.66977 0.93211 1.29068 1.30603 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D92 A15 1 0.60283 0.59984 0.14165 -0.12148 -0.11053 D63 D80 D53 D93 D54 1 -0.11026 -0.10707 0.10530 -0.10124 0.09915 RFO step: Lambda0=1.011336409D-04 Lambda=-6.94653861D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.06716331 RMS(Int)= 0.00331547 Iteration 2 RMS(Cart)= 0.00368973 RMS(Int)= 0.00101566 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00101564 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74034 -0.00332 0.00000 -0.03568 -0.03516 2.70517 R2 2.94993 0.00140 0.00000 0.05066 0.05078 3.00071 R3 2.12820 -0.00042 0.00000 -0.00326 -0.00326 2.12494 R4 2.11244 -0.00054 0.00000 -0.00018 -0.00018 2.11225 R5 2.75627 -0.01386 0.00000 -0.05320 -0.05138 2.70489 R6 3.03082 -0.00676 0.00000 0.00241 0.00390 3.03472 R7 2.11449 -0.00108 0.00000 0.00285 0.00285 2.11734 R8 2.12162 -0.00100 0.00000 -0.00001 -0.00001 2.12161 R9 5.01794 0.00106 0.00000 -0.00629 -0.00655 5.01139 R10 2.70483 0.00271 0.00000 0.02808 0.02727 2.73210 R11 2.74602 -0.00184 0.00000 0.01429 0.01322 2.75924 R12 2.07144 -0.00032 0.00000 -0.00466 -0.00466 2.06678 R13 5.20060 0.00077 0.00000 -0.10470 -0.10504 5.09556 R14 2.06702 0.00029 0.00000 0.00440 0.00440 2.07142 R15 2.60184 -0.01770 0.00000 -0.06451 -0.06562 2.53622 R16 2.79275 0.00724 0.00000 0.05014 0.05019 2.84294 R17 2.06087 -0.00119 0.00000 0.00135 0.00135 2.06222 R18 2.82689 -0.00287 0.00000 -0.01084 -0.01087 2.81603 R19 2.05822 -0.00071 0.00000 0.00301 0.00301 2.06123 R20 2.12727 -0.00023 0.00000 -0.00177 -0.00177 2.12550 R21 2.11089 -0.00009 0.00000 -0.00751 -0.00751 2.10338 R22 2.12801 -0.00004 0.00000 -0.00731 -0.00731 2.12070 R23 2.12313 -0.00009 0.00000 -0.00200 -0.00200 2.12114 R24 2.67185 -0.00099 0.00000 -0.00928 -0.00929 2.66256 R25 2.30280 0.00287 0.00000 -0.00009 -0.00009 2.30270 R26 2.66993 -0.00736 0.00000 0.00793 0.00785 2.67777 R27 2.30427 -0.00356 0.00000 -0.00310 -0.00310 2.30117 A1 1.89111 0.00091 0.00000 0.03617 0.03438 1.92548 A2 1.92441 -0.00021 0.00000 0.01804 0.01766 1.94207 A3 1.98061 0.00026 0.00000 -0.00713 -0.00541 1.97520 A4 1.84636 0.00049 0.00000 -0.01699 -0.01713 1.82923 A5 1.92329 -0.00160 0.00000 -0.03080 -0.03029 1.89300 A6 1.89343 0.00016 0.00000 -0.00030 -0.00098 1.89245 A7 1.90343 0.00507 0.00000 0.03892 0.03759 1.94103 A8 1.96031 -0.00148 0.00000 -0.01066 -0.01028 1.95003 A9 1.96739 -0.00111 0.00000 0.00902 0.00955 1.97694 A10 1.93223 -0.00213 0.00000 -0.00806 -0.00728 1.92495 A11 1.81446 -0.00150 0.00000 -0.02636 -0.02668 1.78778 A12 1.88082 0.00103 0.00000 -0.00462 -0.00501 1.87581 A13 1.78443 -0.00017 0.00000 0.05340 0.05428 1.83871 A14 1.76123 -0.00030 0.00000 0.02496 0.02747 1.78871 A15 1.11317 0.00103 0.00000 -0.06016 -0.06020 1.05296 A16 2.08002 -0.00162 0.00000 -0.06126 -0.06457 2.01546 A17 2.14797 -0.00010 0.00000 -0.00448 -0.00204 2.14593 A18 2.05373 0.00171 0.00000 0.06569 0.06648 2.12021 A19 2.06608 -0.00170 0.00000 -0.01514 -0.01672 2.04936 A20 2.03828 -0.00100 0.00000 0.00002 0.00030 2.03858 A21 2.09479 0.00036 0.00000 0.01403 0.01442 2.10921 A22 1.51281 0.00141 0.00000 0.01106 0.01197 1.52478 A23 2.11739 0.00134 0.00000 -0.00129 -0.00043 2.11696 A24 1.09527 0.00020 0.00000 -0.02943 -0.02989 1.06538 A25 1.83728 0.00146 0.00000 0.00677 0.00551 1.84279 A26 1.63612 -0.00172 0.00000 0.00826 0.00904 1.64517 A27 1.36382 -0.00008 0.00000 0.01044 0.01093 1.37476 A28 1.87259 0.00228 0.00000 0.02371 0.02376 1.89636 A29 2.23798 -0.00063 0.00000 0.00717 0.00677 2.24475 A30 2.16804 -0.00166 0.00000 -0.03433 -0.03460 2.13344 A31 1.79026 0.00132 0.00000 0.02084 0.02024 1.81051 A32 1.69745 -0.00109 0.00000 -0.02353 -0.02312 1.67433 A33 1.33234 -0.00039 0.00000 0.07009 0.07017 1.40251 A34 1.88363 0.00064 0.00000 0.00270 0.00264 1.88627 A35 2.25804 -0.00035 0.00000 0.01040 0.00740 2.26544 A36 2.13877 -0.00029 0.00000 -0.01941 -0.01998 2.11879 A37 1.93625 -0.00191 0.00000 -0.03927 -0.04234 1.89391 A38 1.80896 0.00015 0.00000 -0.02235 -0.02335 1.78561 A39 1.89839 0.00054 0.00000 0.02776 0.02981 1.92819 A40 1.93280 0.00062 0.00000 -0.01292 -0.01368 1.91912 A41 1.98507 0.00063 0.00000 0.02917 0.03021 2.01528 A42 1.89357 -0.00005 0.00000 0.01434 0.01421 1.90778 A43 1.94218 -0.00177 0.00000 -0.00037 -0.00538 1.93679 A44 1.92992 0.00032 0.00000 -0.01633 -0.01383 1.91609 A45 1.83877 0.00091 0.00000 -0.01124 -0.01076 1.82801 A46 1.91620 0.00030 0.00000 0.02156 0.02218 1.93838 A47 1.97328 0.00027 0.00000 -0.01779 -0.01581 1.95747 A48 1.86082 0.00006 0.00000 0.02318 0.02246 1.88328 A49 1.90854 -0.00445 0.00000 -0.03670 -0.03659 1.87195 A50 2.36763 -0.00064 0.00000 -0.00982 -0.01002 2.35761 A51 2.00693 0.00509 0.00000 0.04683 0.04663 2.05356 A52 1.87263 -0.00125 0.00000 0.01160 0.01165 1.88427 A53 1.88728 0.00279 0.00000 -0.00133 -0.00164 1.88564 A54 2.31061 0.00627 0.00000 0.09109 0.09063 2.40124 A55 2.08482 -0.00901 0.00000 -0.08827 -0.08863 1.99619 D1 1.09933 0.00104 0.00000 -0.06314 -0.06333 1.03600 D2 -0.67171 0.00093 0.00000 -0.06804 -0.06856 -0.74027 D3 -1.93720 0.00101 0.00000 -0.03742 -0.03745 -1.97465 D4 -0.91377 0.00006 0.00000 -0.07306 -0.07288 -0.98666 D5 -2.68481 -0.00005 0.00000 -0.07795 -0.07811 -2.76292 D6 2.33288 0.00003 0.00000 -0.04734 -0.04700 2.28588 D7 -3.04181 -0.00017 0.00000 -0.08103 -0.08092 -3.12272 D8 1.47034 -0.00028 0.00000 -0.08592 -0.08614 1.38420 D9 0.20485 -0.00020 0.00000 -0.05530 -0.05504 0.14981 D10 -0.62557 0.00075 0.00000 0.11376 0.11551 -0.51006 D11 1.50891 0.00014 0.00000 0.12962 0.13043 1.63934 D12 -2.77020 0.00086 0.00000 0.14288 0.14435 -2.62585 D13 1.43787 0.00121 0.00000 0.14387 0.14424 1.58211 D14 -2.71084 0.00060 0.00000 0.15973 0.15916 -2.55168 D15 -0.70677 0.00132 0.00000 0.17298 0.17308 -0.53369 D16 -2.80204 0.00086 0.00000 0.11847 0.11956 -2.68248 D17 -0.66756 0.00025 0.00000 0.13433 0.13448 -0.53309 D18 1.33651 0.00097 0.00000 0.14759 0.14840 1.48491 D19 -0.50108 -0.00095 0.00000 0.03536 0.03585 -0.46523 D20 1.57230 -0.00168 0.00000 0.03835 0.03920 1.61150 D21 2.53403 -0.00098 0.00000 0.01023 0.01078 2.54481 D22 -2.64973 -0.00086 0.00000 0.02506 0.02519 -2.62455 D23 -0.57635 -0.00159 0.00000 0.02805 0.02853 -0.54781 D24 0.38538 -0.00089 0.00000 -0.00007 0.00011 0.38549 D25 1.50471 -0.00027 0.00000 0.03241 0.03242 1.53714 D26 -2.70509 -0.00100 0.00000 0.03540 0.03577 -2.66932 D27 -1.74336 -0.00030 0.00000 0.00729 0.00735 -1.73601 D28 -0.50767 0.00050 0.00000 -0.06948 -0.06988 -0.57755 D29 1.56731 0.00038 0.00000 -0.11662 -0.11682 1.45049 D30 -2.70363 0.00063 0.00000 -0.09933 -0.09963 -2.80326 D31 1.65764 0.00070 0.00000 -0.06151 -0.06167 1.59598 D32 -2.55056 0.00058 0.00000 -0.10865 -0.10861 -2.65917 D33 -0.53832 0.00083 0.00000 -0.09136 -0.09142 -0.62973 D34 -2.61018 0.00012 0.00000 -0.08471 -0.08447 -2.69464 D35 -0.53519 0.00000 0.00000 -0.13185 -0.13141 -0.66660 D36 1.47705 0.00026 0.00000 -0.11456 -0.11422 1.36283 D37 1.13421 -0.00201 0.00000 -0.07036 -0.07075 1.06346 D38 3.03774 0.00009 0.00000 -0.04180 -0.04191 2.99583 D39 -1.07770 -0.00125 0.00000 -0.07934 -0.07961 -1.15731 D40 -1.01877 -0.00007 0.00000 -0.03323 -0.03267 -1.05144 D41 0.88476 0.00203 0.00000 -0.00467 -0.00383 0.88093 D42 3.05250 0.00069 0.00000 -0.04220 -0.04153 3.01097 D43 -3.03654 -0.00208 0.00000 -0.09648 -0.09709 -3.13363 D44 -1.13300 0.00001 0.00000 -0.06792 -0.06826 -1.20126 D45 1.03474 -0.00133 0.00000 -0.10546 -0.10596 0.92878 D46 -0.95322 0.00063 0.00000 0.08657 0.08595 -0.86727 D47 -2.95196 0.00121 0.00000 0.14477 0.14482 -2.80714 D48 1.19350 0.00034 0.00000 0.11452 0.11424 1.30774 D49 0.96765 -0.00055 0.00000 0.12649 0.12474 1.09239 D50 -1.03109 0.00002 0.00000 0.18468 0.18361 -0.84748 D51 3.11437 -0.00084 0.00000 0.15444 0.15303 -3.01578 D52 -2.11442 -0.00050 0.00000 0.12533 0.12504 -1.98939 D53 2.17001 0.00008 0.00000 0.18353 0.18391 2.35392 D54 0.03229 -0.00079 0.00000 0.15328 0.15333 0.18562 D55 1.56543 -0.00192 0.00000 -0.11092 -0.11015 1.45528 D56 -0.57696 -0.00133 0.00000 -0.10491 -0.10427 -0.68123 D57 -2.65242 -0.00180 0.00000 -0.13750 -0.13769 -2.79011 D58 -0.36820 -0.00083 0.00000 -0.16714 -0.16521 -0.53342 D59 -2.51059 -0.00025 0.00000 -0.16113 -0.15933 -2.66993 D60 1.69714 -0.00071 0.00000 -0.19372 -0.19276 1.50438 D61 2.71708 -0.00094 0.00000 -0.16816 -0.16776 2.54932 D62 0.57469 -0.00035 0.00000 -0.16215 -0.16188 0.41282 D63 -1.50077 -0.00081 0.00000 -0.19474 -0.19530 -1.69607 D64 0.96702 0.00038 0.00000 -0.01894 -0.01990 0.94712 D65 -0.95736 -0.00027 0.00000 -0.01961 -0.02017 -0.97752 D66 -3.08335 -0.00020 0.00000 -0.00445 -0.00439 -3.08774 D67 -1.13199 0.00178 0.00000 -0.00773 -0.00747 -1.13946 D68 -3.05637 0.00113 0.00000 -0.00839 -0.00773 -3.06411 D69 1.10082 0.00120 0.00000 0.00677 0.00805 1.10887 D70 2.91735 0.00123 0.00000 -0.01242 -0.01283 2.90452 D71 0.99297 0.00058 0.00000 -0.01309 -0.01309 0.97987 D72 -1.13302 0.00065 0.00000 0.00207 0.00268 -1.13034 D73 -0.03957 -0.00072 0.00000 0.03418 0.03466 -0.00491 D74 1.74093 -0.00121 0.00000 0.01716 0.01783 1.75876 D75 -1.47999 -0.00122 0.00000 -0.07473 -0.07492 -1.55490 D76 -1.76686 -0.00010 0.00000 0.01498 0.01467 -1.75219 D77 0.01365 -0.00060 0.00000 -0.00204 -0.00216 0.01148 D78 3.07591 -0.00061 0.00000 -0.09393 -0.09491 2.98100 D79 1.47505 0.00016 0.00000 0.05457 0.05479 1.52984 D80 -3.02763 -0.00033 0.00000 0.03755 0.03796 -2.98967 D81 0.03464 -0.00034 0.00000 -0.05434 -0.05479 -0.02015 D82 -1.88537 -0.00083 0.00000 -0.02254 -0.02163 -1.90700 D83 1.24141 -0.00076 0.00000 0.00598 0.00610 1.24751 D84 -0.01327 0.00050 0.00000 -0.00857 -0.00828 -0.02155 D85 3.11350 0.00057 0.00000 0.01995 0.01945 3.13296 D86 3.03303 0.00031 0.00000 -0.04339 -0.04266 2.99037 D87 -0.12338 0.00039 0.00000 -0.01487 -0.01493 -0.13830 D88 1.83638 0.00164 0.00000 0.02636 0.02575 1.86214 D89 -1.27102 0.00038 0.00000 -0.02528 -0.02668 -1.29770 D90 -0.00973 0.00048 0.00000 0.01213 0.01206 0.00233 D91 -3.11713 -0.00078 0.00000 -0.03952 -0.04037 3.12568 D92 -3.07860 0.00050 0.00000 0.09482 0.09407 -2.98453 D93 0.09719 -0.00076 0.00000 0.04318 0.04164 0.13883 D94 0.00703 -0.00022 0.00000 0.01593 0.01549 0.02252 D95 -3.12314 -0.00024 0.00000 -0.00570 -0.00623 -3.12938 D96 0.00132 -0.00020 0.00000 -0.01734 -0.01732 -0.01600 D97 3.11391 0.00118 0.00000 0.03032 0.02519 3.13910 Item Value Threshold Converged? Maximum Force 0.017704 0.000450 NO RMS Force 0.002423 0.000300 NO Maximum Displacement 0.357219 0.001800 NO RMS Displacement 0.067310 0.001200 NO Predicted change in Energy=-6.065219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518937 -0.470687 2.243867 2 6 0 3.078552 -0.925255 -0.093956 3 6 0 2.501461 1.394661 0.560684 4 6 0 2.296646 -1.246083 1.061250 5 6 0 0.247133 0.678035 -0.638101 6 6 0 0.114230 -0.636120 -0.400208 7 6 0 3.538330 0.613314 -0.075428 8 6 0 2.234558 1.065148 1.957877 9 6 0 -0.633771 1.432044 0.320420 10 8 0 -1.306805 0.477620 1.108632 11 6 0 -0.866575 -0.808432 0.708375 12 8 0 -1.377110 -1.727927 1.322162 13 8 0 -0.873435 2.608424 0.529052 14 1 0 3.597291 -0.509217 2.560252 15 1 0 1.885785 -0.793197 3.106701 16 1 0 2.529739 -1.155389 -1.043295 17 1 0 4.059432 -1.470211 -0.130974 18 1 0 1.909786 2.144274 0.027609 19 1 0 1.473881 -1.968499 1.009185 20 1 0 0.774789 1.172231 -1.455563 21 1 0 0.483176 -1.489695 -0.970326 22 1 0 4.452250 0.582570 0.579478 23 1 0 3.828862 0.945232 -1.097353 24 1 0 1.176040 1.313606 2.235714 25 1 0 2.914291 1.617022 2.660237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.446471 0.000000 3 C 2.512555 2.478629 0.000000 4 C 1.431515 1.431366 2.695560 0.000000 5 C 3.845309 3.299026 2.651911 3.284894 0.000000 6 C 3.577865 2.994094 3.278148 2.696452 1.342111 7 C 2.755603 1.605906 1.445766 2.508221 3.339576 8 C 1.587908 2.980613 1.460125 2.479836 3.292236 9 C 4.154468 4.417003 3.144647 4.038383 1.504421 10 O 4.101749 4.758743 3.955262 3.994778 2.346479 11 C 3.732761 4.027582 4.027294 3.212791 2.294107 12 O 4.196353 4.743691 5.037233 3.714395 3.502778 13 O 4.891799 5.337905 3.586662 5.018952 2.518793 14 H 1.124469 2.736238 2.970500 2.116992 4.781484 15 H 1.117755 3.418236 3.412914 2.134896 4.344335 16 H 3.357733 1.120447 3.012690 2.119355 2.955659 17 H 3.002006 1.122707 3.333640 2.139871 4.405198 18 H 3.481506 3.286762 1.093695 3.565473 2.314614 19 H 2.204546 2.209128 3.545126 1.096147 3.350016 20 H 4.407609 3.400110 2.663855 3.807708 1.091281 21 H 3.938749 2.796891 3.838877 2.734103 2.205708 22 H 2.759934 2.148044 2.113154 2.867526 4.378884 23 H 3.858041 2.251332 2.170960 3.436440 3.620925 24 H 2.233191 3.749589 2.137531 3.031028 3.086362 25 H 2.165225 3.751765 2.151278 3.337007 4.344475 6 7 8 9 10 6 C 0.000000 7 C 3.659375 0.000000 8 C 3.598704 2.457296 0.000000 9 C 2.314328 4.270063 3.323129 0.000000 10 O 2.352946 4.989563 3.688856 1.408964 0.000000 11 C 1.490176 4.694560 3.832569 2.285704 1.417017 12 O 2.526400 5.621052 4.609724 3.397273 2.216974 13 O 3.516543 4.879501 3.752714 1.218539 2.250345 14 H 4.572979 2.865373 2.167608 5.165968 5.208762 15 H 3.932110 3.851639 2.212439 4.366145 3.974907 16 H 2.553015 2.254403 3.744990 4.308402 4.692182 17 H 4.041388 2.148420 3.757859 5.536515 5.841846 18 H 3.337310 2.237545 2.235156 2.657572 3.780582 19 H 2.368602 3.479094 3.268281 4.059593 3.704808 20 H 2.195506 3.139159 3.714023 2.281591 3.374998 21 H 1.090755 3.815424 4.262504 3.383808 3.375859 22 H 4.611226 1.124765 2.655376 5.162976 5.784265 23 H 4.096972 1.113063 3.448277 4.707671 5.608931 24 H 3.446296 3.378195 1.122224 2.637763 2.851965 25 H 4.720520 2.980053 1.122458 4.254140 4.639328 11 12 13 14 15 11 C 0.000000 12 O 1.217724 0.000000 13 O 3.421566 4.436965 0.000000 14 H 4.842011 5.269040 5.816601 0.000000 15 H 3.650710 3.834682 5.082184 1.818929 0.000000 16 H 3.837144 4.602897 5.312265 3.813496 4.215249 17 H 5.040635 5.633295 6.434600 2.894785 3.957983 18 H 4.109756 5.241517 2.865868 4.037694 4.255599 19 H 2.629444 2.878191 5.166106 3.007354 2.439380 20 H 3.361507 4.556023 2.952624 5.188502 5.090331 21 H 2.259200 2.961911 4.569804 4.808745 4.367445 22 H 5.499218 6.314381 5.698205 2.417937 3.855688 23 H 5.327581 6.332613 5.246237 3.942984 4.946893 24 H 3.317843 4.074810 2.964725 3.048027 2.387672 25 H 4.897708 5.603147 4.457767 2.235482 2.658253 16 17 18 19 20 16 H 0.000000 17 H 1.808702 0.000000 18 H 3.524053 4.208399 0.000000 19 H 2.447174 2.869378 4.250695 0.000000 20 H 2.944084 4.418814 2.105441 4.053134 0.000000 21 H 2.074971 3.673486 4.029494 2.264777 2.721460 22 H 3.057767 2.207477 3.034403 3.945032 4.244150 23 H 2.470476 2.611784 2.527072 4.298054 3.083376 24 H 4.322076 4.654546 2.470652 3.516432 3.715712 25 H 4.642229 4.316621 2.866663 4.201990 4.659948 21 22 23 24 25 21 H 0.000000 22 H 4.738114 0.000000 23 H 4.139882 1.825349 0.000000 24 H 4.314771 3.743138 4.275805 0.000000 25 H 5.361250 2.786569 3.925204 1.814883 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.648868 0.758074 1.437320 2 6 0 -2.204478 0.790515 -0.945003 3 6 0 -1.447066 -1.340155 0.069970 4 6 0 -1.471903 1.354164 0.147903 5 6 0 0.759731 -0.631513 -1.218635 6 6 0 0.778427 0.710179 -1.190809 7 6 0 -2.534511 -0.759521 -0.685388 8 6 0 -1.232479 -0.773778 1.398553 9 6 0 1.683993 -1.147881 -0.149810 10 8 0 2.261482 -0.027734 0.480234 11 6 0 1.722366 1.137303 -0.119750 12 8 0 2.143840 2.181858 0.342978 13 8 0 2.017390 -2.252175 0.242893 14 1 0 -2.731918 0.753915 1.739669 15 1 0 -1.059657 1.264798 2.240712 16 1 0 -1.660659 0.914539 -1.916744 17 1 0 -3.226637 1.237422 -1.071248 18 1 0 -0.785889 -2.111090 -0.335828 19 1 0 -0.711524 2.126796 -0.014579 20 1 0 0.289185 -1.291056 -1.949719 21 1 0 0.349324 1.429082 -1.889949 22 1 0 -3.458854 -0.704178 -0.046933 23 1 0 -2.778847 -1.271334 -1.643124 24 1 0 -0.161816 -0.884525 1.716048 25 1 0 -1.875677 -1.264299 2.176753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1722798 0.6977750 0.5743081 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4684726103 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.004301 -0.000420 0.007663 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.122318915072E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0000 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 -0.000537171 0.006414960 0.010980540 2 6 0.009287272 0.005127214 -0.013828855 3 6 0.008170037 -0.005256726 0.008831819 4 6 -0.005205459 -0.005132884 -0.001472434 5 6 -0.000795825 0.024560756 -0.006218376 6 6 -0.009412002 -0.021429466 0.002408490 7 6 -0.008913294 -0.001138833 0.007128592 8 6 -0.003185675 0.000386022 -0.010610822 9 6 0.002649806 -0.008332782 -0.002860574 10 8 0.001781925 0.004897461 -0.000247105 11 6 -0.004619540 0.006484738 0.005763297 12 8 0.002989778 -0.004585352 -0.002481286 13 8 0.000663492 -0.002873043 -0.000098567 14 1 -0.000014306 0.000232246 0.000390373 15 1 -0.000544346 0.000370940 0.000525989 16 1 0.002232608 -0.000690330 -0.000990767 17 1 0.001054234 0.000293620 0.001286698 18 1 0.001846656 0.000043737 0.001968207 19 1 0.000019302 0.000364258 0.000653088 20 1 0.000498819 0.000927897 0.001132478 21 1 0.001466728 -0.000550148 0.001346646 22 1 0.001967089 0.001740637 -0.001945547 23 1 -0.003047260 -0.001413985 -0.000784389 24 1 0.000629585 0.001270431 -0.000020655 25 1 0.001017544 -0.001711369 -0.000856841 ------------------------------------------------------------------- Cartesian Forces: Max 0.024560756 RMS 0.005717437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016365693 RMS 0.002528292 Search for a saddle point. Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03645 -0.00279 0.00293 0.00459 0.00910 Eigenvalues --- 0.01041 0.01386 0.01523 0.01771 0.02143 Eigenvalues --- 0.02352 0.02506 0.02915 0.03011 0.03361 Eigenvalues --- 0.03586 0.03634 0.03668 0.03739 0.03793 Eigenvalues --- 0.03912 0.03976 0.04103 0.04209 0.04470 Eigenvalues --- 0.04937 0.05206 0.05371 0.06406 0.06719 Eigenvalues --- 0.07087 0.07423 0.07865 0.08286 0.08541 Eigenvalues --- 0.09588 0.09732 0.10805 0.11568 0.11972 Eigenvalues --- 0.12263 0.13332 0.15475 0.21000 0.27113 Eigenvalues --- 0.28049 0.29869 0.30683 0.35090 0.35826 Eigenvalues --- 0.37212 0.37549 0.37717 0.37797 0.38067 Eigenvalues --- 0.38184 0.38343 0.38965 0.40307 0.41814 Eigenvalues --- 0.42405 0.43122 0.43665 0.49193 0.50511 Eigenvalues --- 0.67090 0.93040 1.29096 1.30603 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D63 D53 1 0.60215 0.59338 0.13717 -0.12574 0.11734 D92 A15 D54 D62 D61 1 -0.11591 -0.11455 0.10964 -0.10895 -0.10703 RFO step: Lambda0=2.178949441D-04 Lambda=-8.04557796D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.08426110 RMS(Int)= 0.00451118 Iteration 2 RMS(Cart)= 0.00532706 RMS(Int)= 0.00118617 Iteration 3 RMS(Cart)= 0.00001911 RMS(Int)= 0.00118601 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70517 0.00916 0.00000 0.04695 0.04710 2.75227 R2 3.00071 -0.00289 0.00000 -0.00752 -0.00644 2.99427 R3 2.12494 0.00009 0.00000 -0.00091 -0.00091 2.12402 R4 2.11225 0.00061 0.00000 0.00136 0.00136 2.11362 R5 2.70489 0.01313 0.00000 0.05327 0.05309 2.75798 R6 3.03472 -0.00264 0.00000 -0.00805 -0.00875 3.02597 R7 2.11734 -0.00011 0.00000 -0.00306 -0.00306 2.11428 R8 2.12161 0.00074 0.00000 0.00022 0.00022 2.12183 R9 5.01139 0.00285 0.00000 -0.01845 -0.01832 4.99307 R10 2.73210 -0.00509 0.00000 -0.02380 -0.02398 2.70812 R11 2.75924 -0.00877 0.00000 -0.05192 -0.05112 2.70811 R12 2.06678 -0.00193 0.00000 -0.00186 -0.00186 2.06492 R13 5.09556 0.00094 0.00000 -0.12468 -0.12507 4.97049 R14 2.07142 -0.00029 0.00000 -0.00042 -0.00042 2.07100 R15 2.53622 0.01637 0.00000 0.06239 0.06256 2.59878 R16 2.84294 -0.00753 0.00000 -0.03953 -0.03937 2.80357 R17 2.06222 -0.00019 0.00000 -0.00381 -0.00381 2.05842 R18 2.81603 0.00054 0.00000 0.00224 0.00251 2.81854 R19 2.06123 0.00022 0.00000 -0.00132 -0.00132 2.05991 R20 2.12550 0.00042 0.00000 0.00423 0.00423 2.12972 R21 2.10338 -0.00050 0.00000 0.00397 0.00397 2.10735 R22 2.12070 -0.00032 0.00000 -0.00399 -0.00399 2.11670 R23 2.12114 -0.00076 0.00000 0.00320 0.00320 2.12434 R24 2.66256 -0.00055 0.00000 0.01099 0.01038 2.67294 R25 2.30270 -0.00292 0.00000 0.00169 0.00169 2.30439 R26 2.67777 0.00160 0.00000 -0.00771 -0.00825 2.66952 R27 2.30117 0.00096 0.00000 0.00348 0.00348 2.30464 A1 1.92548 -0.00123 0.00000 0.03136 0.02510 1.95058 A2 1.94207 0.00054 0.00000 -0.01608 -0.01456 1.92750 A3 1.97520 0.00058 0.00000 -0.01059 -0.00916 1.96604 A4 1.82923 -0.00107 0.00000 -0.01586 -0.01390 1.81532 A5 1.89300 0.00131 0.00000 0.00874 0.01097 1.90397 A6 1.89245 -0.00022 0.00000 0.00227 0.00123 1.89368 A7 1.94103 -0.00526 0.00000 -0.02810 -0.03079 1.91023 A8 1.95003 0.00155 0.00000 0.00719 0.00787 1.95789 A9 1.97694 0.00194 0.00000 -0.00343 -0.00256 1.97438 A10 1.92495 0.00171 0.00000 0.00353 0.00531 1.93025 A11 1.78778 0.00121 0.00000 0.02574 0.02558 1.81336 A12 1.87581 -0.00104 0.00000 -0.00292 -0.00342 1.87239 A13 1.83871 -0.00063 0.00000 0.00719 0.00859 1.84730 A14 1.78871 0.00027 0.00000 0.02941 0.02830 1.81700 A15 1.05296 -0.00016 0.00000 -0.01030 -0.01038 1.04258 A16 2.01546 0.00189 0.00000 0.01059 0.00848 2.02393 A17 2.14593 -0.00021 0.00000 0.00815 0.00877 2.15470 A18 2.12021 -0.00166 0.00000 -0.01673 -0.01588 2.10433 A19 2.04936 -0.00137 0.00000 0.02427 0.02358 2.07294 A20 2.03858 -0.00108 0.00000 -0.05968 -0.06295 1.97563 A21 2.10921 -0.00062 0.00000 -0.04971 -0.04896 2.06025 A22 1.52478 0.00180 0.00000 0.07946 0.08227 1.60706 A23 2.11696 0.00192 0.00000 0.03386 0.03145 2.14841 A24 1.06538 -0.00050 0.00000 0.03164 0.02995 1.09533 A25 1.84279 -0.00078 0.00000 -0.00467 -0.00567 1.83712 A26 1.64517 0.00056 0.00000 -0.03855 -0.03949 1.60568 A27 1.37476 0.00032 0.00000 0.06460 0.06487 1.43963 A28 1.89636 -0.00316 0.00000 -0.01849 -0.01865 1.87771 A29 2.24475 0.00155 0.00000 0.02211 0.02174 2.26649 A30 2.13344 0.00168 0.00000 -0.00781 -0.00779 2.12564 A31 1.81051 -0.00252 0.00000 -0.00725 -0.00794 1.80257 A32 1.67433 0.00102 0.00000 -0.03439 -0.03383 1.64049 A33 1.40251 0.00036 0.00000 0.06830 0.06862 1.47113 A34 1.88627 -0.00121 0.00000 -0.00753 -0.00823 1.87804 A35 2.26544 0.00023 0.00000 -0.01974 -0.01969 2.24575 A36 2.11879 0.00123 0.00000 0.02142 0.02135 2.14014 A37 1.89391 0.00577 0.00000 0.03678 0.03668 1.93060 A38 1.78561 -0.00013 0.00000 0.02113 0.01961 1.80522 A39 1.92819 -0.00367 0.00000 -0.02883 -0.02753 1.90067 A40 1.91912 -0.00177 0.00000 -0.00228 -0.00316 1.91596 A41 2.01528 -0.00089 0.00000 -0.01222 -0.01206 2.00322 A42 1.90778 0.00078 0.00000 -0.01043 -0.01030 1.89749 A43 1.93679 0.00278 0.00000 0.00679 0.00125 1.93804 A44 1.91609 0.00119 0.00000 0.01691 0.01802 1.93410 A45 1.82801 -0.00294 0.00000 -0.03741 -0.03550 1.79251 A46 1.93838 -0.00109 0.00000 0.01549 0.01679 1.95517 A47 1.95747 -0.00076 0.00000 -0.01267 -0.01173 1.94574 A48 1.88328 0.00074 0.00000 0.00870 0.00815 1.89144 A49 1.87195 0.00433 0.00000 0.02984 0.03039 1.90235 A50 2.35761 -0.00188 0.00000 -0.01193 -0.01221 2.34540 A51 2.05356 -0.00244 0.00000 -0.01788 -0.01816 2.03540 A52 1.88427 0.00096 0.00000 -0.01422 -0.01444 1.86983 A53 1.88564 -0.00091 0.00000 0.01036 0.01088 1.89652 A54 2.40124 -0.00635 0.00000 -0.07906 -0.07955 2.32169 A55 1.99619 0.00728 0.00000 0.06918 0.06864 2.06483 D1 1.03600 -0.00196 0.00000 -0.09493 -0.09615 0.93985 D2 -0.74027 -0.00274 0.00000 -0.17451 -0.17477 -0.91503 D3 -1.97465 -0.00144 0.00000 -0.16934 -0.16851 -2.14316 D4 -0.98666 -0.00022 0.00000 -0.08498 -0.08539 -1.07205 D5 -2.76292 -0.00099 0.00000 -0.16456 -0.16400 -2.92692 D6 2.28588 0.00031 0.00000 -0.15939 -0.15775 2.12813 D7 -3.12272 -0.00076 0.00000 -0.06807 -0.06975 3.09071 D8 1.38420 -0.00154 0.00000 -0.14765 -0.14837 1.23583 D9 0.14981 -0.00024 0.00000 -0.14248 -0.14211 0.00770 D10 -0.51006 -0.00032 0.00000 0.18206 0.18250 -0.32756 D11 1.63934 0.00101 0.00000 0.21804 0.21783 1.85717 D12 -2.62585 0.00088 0.00000 0.21633 0.21661 -2.40924 D13 1.58211 -0.00093 0.00000 0.17006 0.16991 1.75201 D14 -2.55168 0.00040 0.00000 0.20603 0.20524 -2.34645 D15 -0.53369 0.00026 0.00000 0.20432 0.20402 -0.32967 D16 -2.68248 -0.00112 0.00000 0.16874 0.16928 -2.51320 D17 -0.53309 0.00021 0.00000 0.20471 0.20461 -0.32848 D18 1.48491 0.00008 0.00000 0.20301 0.20339 1.68830 D19 -0.46523 0.00029 0.00000 -0.03682 -0.03613 -0.50136 D20 1.61150 -0.00025 0.00000 -0.05470 -0.05329 1.55821 D21 2.54481 -0.00044 0.00000 0.03129 0.03371 2.57851 D22 -2.62455 0.00082 0.00000 -0.02593 -0.02616 -2.65070 D23 -0.54781 0.00027 0.00000 -0.04381 -0.04332 -0.59113 D24 0.38549 0.00008 0.00000 0.04218 0.04368 0.42917 D25 1.53714 -0.00040 0.00000 -0.02498 -0.02568 1.51146 D26 -2.66932 -0.00095 0.00000 -0.04286 -0.04284 -2.71216 D27 -1.73601 -0.00114 0.00000 0.04313 0.04416 -1.69185 D28 -0.57755 0.00177 0.00000 0.08554 0.08535 -0.49220 D29 1.45049 0.00206 0.00000 0.10811 0.10779 1.55828 D30 -2.80326 0.00132 0.00000 0.09486 0.09420 -2.70906 D31 1.59598 0.00125 0.00000 0.07725 0.07745 1.67343 D32 -2.65917 0.00154 0.00000 0.09983 0.09989 -2.55928 D33 -0.62973 0.00080 0.00000 0.08657 0.08630 -0.54343 D34 -2.69464 0.00137 0.00000 0.08833 0.08899 -2.60565 D35 -0.66660 0.00166 0.00000 0.11091 0.11143 -0.55517 D36 1.36283 0.00092 0.00000 0.09766 0.09784 1.46067 D37 1.06346 0.00157 0.00000 0.01110 0.01142 1.07489 D38 2.99583 -0.00173 0.00000 -0.02185 -0.02139 2.97444 D39 -1.15731 -0.00013 0.00000 -0.02493 -0.02546 -1.18277 D40 -1.05144 -0.00041 0.00000 -0.01720 -0.01554 -1.06699 D41 0.88093 -0.00371 0.00000 -0.05015 -0.04836 0.83257 D42 3.01097 -0.00211 0.00000 -0.05323 -0.05242 2.95855 D43 -3.13363 0.00164 0.00000 0.01696 0.01730 -3.11633 D44 -1.20126 -0.00165 0.00000 -0.01598 -0.01552 -1.21678 D45 0.92878 -0.00006 0.00000 -0.01906 -0.01958 0.90920 D46 -0.86727 -0.00003 0.00000 -0.01191 -0.01326 -0.88053 D47 -2.80714 -0.00198 0.00000 -0.05469 -0.05459 -2.86173 D48 1.30774 -0.00089 0.00000 -0.02945 -0.02936 1.27838 D49 1.09239 0.00084 0.00000 0.03346 0.03128 1.12367 D50 -0.84748 -0.00111 0.00000 -0.00932 -0.01004 -0.85753 D51 -3.01578 -0.00003 0.00000 0.01592 0.01518 -3.00060 D52 -1.98939 0.00053 0.00000 -0.00380 -0.00587 -1.99526 D53 2.35392 -0.00142 0.00000 -0.04658 -0.04720 2.30673 D54 0.18562 -0.00034 0.00000 -0.02134 -0.02197 0.16365 D55 1.45528 0.00229 0.00000 -0.10872 -0.10848 1.34680 D56 -0.68123 -0.00041 0.00000 -0.14592 -0.14482 -0.82605 D57 -2.79011 -0.00007 0.00000 -0.15921 -0.15893 -2.94904 D58 -0.53342 0.00201 0.00000 -0.14037 -0.14111 -0.67453 D59 -2.66993 -0.00069 0.00000 -0.17756 -0.17745 -2.84738 D60 1.50438 -0.00035 0.00000 -0.19085 -0.19156 1.31282 D61 2.54932 0.00237 0.00000 -0.10279 -0.10422 2.44510 D62 0.41282 -0.00033 0.00000 -0.13999 -0.14056 0.27226 D63 -1.69607 0.00001 0.00000 -0.15328 -0.15467 -1.85074 D64 0.94712 0.00023 0.00000 0.06752 0.06439 1.01151 D65 -0.97752 0.00170 0.00000 0.08716 0.08408 -0.89344 D66 -3.08774 0.00058 0.00000 0.05944 0.05768 -3.03006 D67 -1.13946 0.00106 0.00000 0.00961 0.01031 -1.12915 D68 -3.06411 0.00252 0.00000 0.02925 0.03000 -3.03410 D69 1.10887 0.00141 0.00000 0.00153 0.00360 1.11247 D70 2.90452 -0.00025 0.00000 0.04203 0.04037 2.94489 D71 0.97987 0.00122 0.00000 0.06167 0.06006 1.03993 D72 -1.13034 0.00011 0.00000 0.03395 0.03366 -1.09668 D73 -0.00491 -0.00107 0.00000 -0.01200 -0.01343 -0.01834 D74 1.75876 -0.00129 0.00000 -0.05486 -0.05578 1.70298 D75 -1.55490 0.00050 0.00000 -0.09175 -0.09221 -1.64711 D76 -1.75219 -0.00030 0.00000 0.03897 0.03834 -1.71384 D77 0.01148 -0.00052 0.00000 -0.00389 -0.00401 0.00747 D78 2.98100 0.00127 0.00000 -0.04077 -0.04043 2.94057 D79 1.52984 -0.00088 0.00000 0.07409 0.07380 1.60365 D80 -2.98967 -0.00110 0.00000 0.03124 0.03145 -2.95822 D81 -0.02015 0.00069 0.00000 -0.00565 -0.00497 -0.02513 D82 -1.90700 0.00154 0.00000 0.02392 0.02433 -1.88267 D83 1.24751 0.00065 0.00000 0.02083 0.02078 1.26829 D84 -0.02155 0.00032 0.00000 0.00081 0.00110 -0.02045 D85 3.13296 -0.00057 0.00000 -0.00227 -0.00245 3.13051 D86 2.99037 0.00088 0.00000 -0.02864 -0.02793 2.96244 D87 -0.13830 -0.00001 0.00000 -0.03173 -0.03148 -0.16978 D88 1.86214 -0.00205 0.00000 -0.01655 -0.01663 1.84551 D89 -1.29770 -0.00120 0.00000 0.02183 0.02091 -1.27679 D90 0.00233 0.00052 0.00000 0.00554 0.00550 0.00783 D91 3.12568 0.00137 0.00000 0.04392 0.04304 -3.11446 D92 -2.98453 -0.00099 0.00000 0.04325 0.04384 -2.94069 D93 0.13883 -0.00015 0.00000 0.08163 0.08138 0.22020 D94 0.02252 0.00009 0.00000 0.00284 0.00250 0.02502 D95 -3.12938 0.00079 0.00000 0.00528 0.00531 -3.12407 D96 -0.01600 -0.00029 0.00000 -0.00461 -0.00437 -0.02037 D97 3.13910 -0.00078 0.00000 -0.03144 -0.03390 3.10520 Item Value Threshold Converged? Maximum Force 0.016366 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.502089 0.001800 NO RMS Displacement 0.085053 0.001200 NO Predicted change in Energy=-7.426163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374427 -0.453233 2.225879 2 6 0 3.135402 -0.928561 -0.117697 3 6 0 2.487515 1.387187 0.554064 4 6 0 2.257021 -1.239555 1.005582 5 6 0 0.240804 0.680499 -0.643516 6 6 0 0.105402 -0.665095 -0.394004 7 6 0 3.523793 0.624360 -0.076754 8 6 0 2.250933 1.099991 1.937987 9 6 0 -0.581048 1.406565 0.355692 10 8 0 -1.230427 0.465830 1.188769 11 6 0 -0.817836 -0.817839 0.767412 12 8 0 -1.231059 -1.788108 1.379917 13 8 0 -0.802944 2.583655 0.584233 14 1 0 3.401129 -0.567081 2.668895 15 1 0 1.620091 -0.743031 2.999175 16 1 0 2.672616 -1.192699 -1.101482 17 1 0 4.125266 -1.455680 -0.062510 18 1 0 1.884510 2.132864 0.030263 19 1 0 1.471378 -2.002127 0.957595 20 1 0 0.698843 1.190995 -1.489741 21 1 0 0.415655 -1.507181 -1.012760 22 1 0 4.453681 0.644942 0.559656 23 1 0 3.788134 0.957894 -1.107514 24 1 0 1.260502 1.491607 2.284880 25 1 0 3.053686 1.537271 2.592272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.509455 0.000000 3 C 2.488955 2.496740 0.000000 4 C 1.456437 1.459461 2.675214 0.000000 5 C 3.751149 3.353245 2.642218 3.235932 0.000000 6 C 3.472340 3.053957 3.284077 2.630267 1.375214 7 C 2.790048 1.601277 1.433077 2.500069 3.332025 8 C 1.584499 3.020454 1.433072 2.518509 3.298598 9 C 3.961222 4.414624 3.075030 3.934328 1.483587 10 O 3.862026 4.765673 3.882633 3.886410 2.359634 11 C 3.528542 4.052624 3.979071 3.112766 2.314402 12 O 3.936632 4.695492 4.959065 3.550738 3.514923 13 O 4.691841 5.323432 3.501367 4.915063 2.493748 14 H 1.123985 2.822476 3.020987 2.127866 4.745121 15 H 1.118477 3.470659 3.356906 2.150959 4.147055 16 H 3.421557 1.118826 3.070978 2.148170 3.103596 17 H 3.050748 1.122823 3.338306 2.162839 4.471003 18 H 3.427629 3.310430 1.092711 3.530329 2.294583 19 H 2.196160 2.253391 3.561295 1.095926 3.357730 20 H 4.395099 3.508823 2.723046 3.816035 1.089267 21 H 3.928916 2.921124 3.889076 2.745170 2.225502 22 H 2.881941 2.161615 2.101611 2.928394 4.381463 23 H 3.886047 2.228118 2.153310 3.411490 3.588285 24 H 2.242033 3.891636 2.124191 3.176302 3.205180 25 H 2.134887 3.664824 2.120699 3.295910 4.372263 6 7 8 9 10 6 C 0.000000 7 C 3.667252 0.000000 8 C 3.627260 2.430140 0.000000 9 C 2.307603 4.201021 3.258491 0.000000 10 O 2.359789 4.922326 3.617092 1.414458 0.000000 11 C 1.491505 4.652129 3.803375 2.274545 1.412651 12 O 2.488791 5.527252 4.558160 3.417233 2.262029 13 O 3.512324 4.795456 3.655144 1.219430 2.243521 14 H 4.500308 2.995524 2.153208 5.010381 4.970813 15 H 3.716721 3.867193 2.218290 4.056325 3.586693 16 H 2.714678 2.253058 3.830485 4.412013 4.819721 17 H 4.110258 2.165304 3.747875 5.524195 5.825920 18 H 3.342724 2.230311 2.200114 2.590828 3.718060 19 H 2.341018 3.490089 3.345446 4.024167 3.666607 20 H 2.235595 3.209042 3.763852 2.256151 3.379699 21 H 1.090057 3.883311 4.344249 3.369865 3.383650 22 H 4.640387 1.127002 2.637985 5.096093 5.721621 23 H 4.087261 1.115162 3.414419 4.629474 5.540848 24 H 3.627953 3.384069 1.120112 2.668390 2.908333 25 H 4.739266 2.859739 1.124151 4.269738 4.633727 11 12 13 14 15 11 C 0.000000 12 O 1.219564 0.000000 13 O 3.406456 4.464157 0.000000 14 H 4.634456 4.960801 5.652184 0.000000 15 H 3.306033 3.441401 4.771779 1.819929 0.000000 16 H 3.977001 4.663746 5.402037 3.890741 4.257393 17 H 5.052709 5.557097 6.404823 2.962187 4.019662 18 H 4.068503 5.186748 2.780738 4.068441 4.141874 19 H 2.584416 2.743598 5.132381 2.951584 2.403225 20 H 3.380898 4.564484 2.914830 5.261884 4.973884 21 H 2.272818 2.918131 4.557445 4.832332 4.257959 22 H 5.474649 6.237694 5.602796 2.650613 3.988352 23 H 5.280487 6.238601 5.155881 4.091037 4.945549 24 H 3.457708 4.217033 2.888352 2.994653 2.373421 25 H 4.885217 5.557607 4.472218 2.134218 2.724067 16 17 18 19 20 16 H 0.000000 17 H 1.805218 0.000000 18 H 3.600184 4.231695 0.000000 19 H 2.517527 2.895227 4.257790 0.000000 20 H 3.119058 4.558755 2.145539 4.096620 0.000000 21 H 2.280492 3.829732 4.061448 2.289503 2.754607 22 H 3.050983 2.215301 3.015760 4.007426 4.312425 23 H 2.422698 2.651610 2.509756 4.288795 3.121562 24 H 4.546098 4.733246 2.425673 3.743305 3.828001 25 H 4.608879 4.141728 2.878470 4.207519 4.725254 21 22 23 24 25 21 H 0.000000 22 H 4.838366 0.000000 23 H 4.178420 1.822183 0.000000 24 H 4.536621 3.726879 4.264048 0.000000 25 H 5.405937 2.624455 3.816217 1.819913 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.432574 0.749267 1.460401 2 6 0 -2.253376 0.828057 -0.909713 3 6 0 -1.435247 -1.316691 0.072341 4 6 0 -1.385766 1.357265 0.137769 5 6 0 0.741283 -0.638627 -1.263423 6 6 0 0.784131 0.734967 -1.212267 7 6 0 -2.530404 -0.725527 -0.638199 8 6 0 -1.202966 -0.817155 1.395294 9 6 0 1.624392 -1.154938 -0.188913 10 8 0 2.215548 -0.061626 0.486287 11 6 0 1.708137 1.116529 -0.105375 12 8 0 2.059007 2.191014 0.352566 13 8 0 1.931742 -2.268752 0.200913 14 1 0 -2.459361 0.855529 1.905102 15 1 0 -0.691396 1.198535 2.167369 16 1 0 -1.822292 0.978320 -1.931163 17 1 0 -3.277320 1.288786 -0.908754 18 1 0 -0.787333 -2.087266 -0.352439 19 1 0 -0.656679 2.156760 -0.036284 20 1 0 0.310375 -1.296059 -2.017481 21 1 0 0.407666 1.455689 -1.938255 22 1 0 -3.448791 -0.717427 0.014972 23 1 0 -2.782850 -1.221695 -1.604468 24 1 0 -0.183213 -1.086012 1.772749 25 1 0 -1.964849 -1.209139 2.123029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1610787 0.7246006 0.5914480 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.1347745781 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.006214 -0.008516 0.005221 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.262567642363E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9999 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 0.000307705 -0.007496558 -0.010030986 2 6 -0.006784685 0.006535181 0.012578201 3 6 -0.001687422 0.007396317 -0.006007432 4 6 0.005377906 0.007149952 0.001748360 5 6 -0.002189488 -0.017568513 0.000112880 6 6 -0.001310291 0.017234377 -0.005846899 7 6 0.005332148 -0.011572369 -0.007126008 8 6 -0.004963711 -0.004442308 0.010849897 9 6 -0.003189648 0.001542450 0.003586863 10 8 0.002798418 -0.003862799 -0.001919742 11 6 0.004100050 -0.000050118 -0.000203828 12 8 -0.002604133 0.004102788 0.001367151 13 8 -0.000630842 -0.000278665 0.001257997 14 1 0.000075085 -0.001137427 -0.000060303 15 1 -0.000066675 0.000087100 -0.000956512 16 1 -0.000621639 -0.000689140 0.000815457 17 1 -0.000565720 0.001264163 0.002264705 18 1 0.002268542 0.002212409 -0.001092291 19 1 0.001862701 -0.000166076 -0.003490674 20 1 0.002097790 -0.001438740 0.000601583 21 1 0.002348977 -0.000080159 0.002740730 22 1 0.000681613 0.000163764 -0.001747171 23 1 -0.001935292 -0.000474638 -0.000912684 24 1 -0.000390865 -0.000390221 0.000756403 25 1 -0.000310523 0.001959229 0.000714305 ------------------------------------------------------------------- Cartesian Forces: Max 0.017568513 RMS 0.004857611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014696736 RMS 0.002488964 Search for a saddle point. Step number 32 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03664 -0.00225 0.00271 0.00443 0.00925 Eigenvalues --- 0.01062 0.01392 0.01534 0.01793 0.02158 Eigenvalues --- 0.02369 0.02515 0.02945 0.03049 0.03450 Eigenvalues --- 0.03609 0.03660 0.03719 0.03779 0.03851 Eigenvalues --- 0.03955 0.03988 0.04125 0.04267 0.04501 Eigenvalues --- 0.04979 0.05296 0.05507 0.06421 0.06728 Eigenvalues --- 0.07109 0.07448 0.07916 0.08330 0.08562 Eigenvalues --- 0.09609 0.09749 0.10853 0.11601 0.12188 Eigenvalues --- 0.12309 0.13607 0.15904 0.21184 0.27464 Eigenvalues --- 0.28168 0.30243 0.31532 0.35135 0.35931 Eigenvalues --- 0.37313 0.37580 0.37728 0.37799 0.38069 Eigenvalues --- 0.38191 0.38344 0.39089 0.40331 0.41850 Eigenvalues --- 0.42582 0.43193 0.44002 0.49426 0.50489 Eigenvalues --- 0.67257 0.93671 1.29096 1.30610 Eigenvectors required to have negative eigenvalues: R9 R13 D78 D63 D53 1 0.60205 0.59603 0.13413 -0.12349 0.12066 D92 A15 D54 D62 D80 1 -0.11690 -0.11538 0.11295 -0.10628 -0.10444 RFO step: Lambda0=1.229331462D-06 Lambda=-8.05618996D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.08889538 RMS(Int)= 0.00474091 Iteration 2 RMS(Cart)= 0.00553548 RMS(Int)= 0.00155931 Iteration 3 RMS(Cart)= 0.00001315 RMS(Int)= 0.00155924 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00155924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75227 -0.01080 0.00000 -0.06009 -0.06037 2.69190 R2 2.99427 0.00138 0.00000 0.01077 0.00947 3.00374 R3 2.12402 0.00016 0.00000 0.00526 0.00526 2.12928 R4 2.11362 -0.00064 0.00000 0.00510 0.00510 2.11871 R5 2.75798 -0.01217 0.00000 -0.04831 -0.04875 2.70923 R6 3.02597 -0.00784 0.00000 -0.02882 -0.02880 2.99718 R7 2.11428 -0.00030 0.00000 0.00510 0.00510 2.11938 R8 2.12183 -0.00098 0.00000 0.00373 0.00373 2.12556 R9 4.99307 -0.00051 0.00000 0.06723 0.06816 5.06123 R10 2.70812 0.00634 0.00000 0.02976 0.03059 2.73871 R11 2.70811 0.01109 0.00000 0.05759 0.05698 2.76509 R12 2.06492 0.00078 0.00000 -0.00112 -0.00112 2.06381 R13 4.97049 -0.00103 0.00000 -0.08678 -0.08721 4.88328 R14 2.07100 -0.00107 0.00000 0.00463 0.00463 2.07563 R15 2.59878 -0.01470 0.00000 -0.02731 -0.02603 2.57275 R16 2.80357 0.00446 0.00000 0.02585 0.02595 2.82952 R17 2.05842 -0.00026 0.00000 -0.00100 -0.00100 2.05742 R18 2.81854 -0.00002 0.00000 -0.01161 -0.01153 2.80700 R19 2.05991 -0.00083 0.00000 0.00042 0.00042 2.06033 R20 2.12972 -0.00042 0.00000 -0.00412 -0.00412 2.12561 R21 2.10735 0.00024 0.00000 0.00296 0.00296 2.11031 R22 2.11670 0.00044 0.00000 -0.00089 -0.00089 2.11581 R23 2.12434 0.00096 0.00000 0.00186 0.00186 2.12619 R24 2.67294 -0.00376 0.00000 -0.01621 -0.01643 2.65651 R25 2.30439 0.00008 0.00000 0.00011 0.00011 2.30450 R26 2.66952 -0.00567 0.00000 -0.00837 -0.00860 2.66093 R27 2.30464 -0.00170 0.00000 -0.00023 -0.00023 2.30441 A1 1.95058 0.00186 0.00000 0.01095 0.00736 1.95795 A2 1.92750 -0.00108 0.00000 -0.00943 -0.00846 1.91904 A3 1.96604 -0.00070 0.00000 -0.00460 -0.00384 1.96220 A4 1.81532 0.00065 0.00000 0.00689 0.00645 1.82177 A5 1.90397 -0.00106 0.00000 0.00179 0.00452 1.90849 A6 1.89368 0.00041 0.00000 -0.00508 -0.00565 1.88803 A7 1.91023 0.00670 0.00000 0.06038 0.05653 1.96677 A8 1.95789 -0.00288 0.00000 -0.03062 -0.02996 1.92793 A9 1.97438 -0.00192 0.00000 -0.02991 -0.02900 1.94538 A10 1.93025 -0.00148 0.00000 -0.00311 -0.00343 1.92682 A11 1.81336 -0.00240 0.00000 -0.01210 -0.00816 1.80521 A12 1.87239 0.00188 0.00000 0.01594 0.01463 1.88702 A13 1.84730 -0.00121 0.00000 -0.05552 -0.05537 1.79193 A14 1.81700 -0.00131 0.00000 0.00065 0.00048 1.81748 A15 1.04258 0.00136 0.00000 0.05434 0.05483 1.09741 A16 2.02393 -0.00032 0.00000 0.02723 0.02562 2.04955 A17 2.15470 -0.00039 0.00000 -0.03411 -0.03298 2.12172 A18 2.10433 0.00068 0.00000 0.00709 0.00751 2.11184 A19 2.07294 0.00185 0.00000 0.03685 0.03622 2.10916 A20 1.97563 0.00080 0.00000 -0.02423 -0.02583 1.94980 A21 2.06025 0.00056 0.00000 0.06149 0.06152 2.12177 A22 1.60706 -0.00130 0.00000 0.03971 0.03952 1.64658 A23 2.14841 -0.00238 0.00000 -0.09377 -0.09641 2.05200 A24 1.09533 -0.00016 0.00000 0.01549 0.02176 1.11710 A25 1.83712 0.00044 0.00000 -0.01133 -0.01227 1.82485 A26 1.60568 -0.00033 0.00000 -0.04025 -0.04024 1.56545 A27 1.43963 -0.00076 0.00000 0.01817 0.01915 1.45879 A28 1.87771 0.00079 0.00000 -0.00241 -0.00290 1.87481 A29 2.26649 -0.00134 0.00000 -0.02288 -0.02286 2.24364 A30 2.12564 0.00068 0.00000 0.03104 0.03092 2.15656 A31 1.80257 0.00173 0.00000 0.01769 0.01626 1.81882 A32 1.64049 -0.00175 0.00000 -0.07887 -0.07783 1.56266 A33 1.47113 -0.00116 0.00000 -0.00547 -0.00518 1.46595 A34 1.87804 0.00116 0.00000 0.01026 0.01007 1.88811 A35 2.24575 -0.00064 0.00000 0.00734 0.00722 2.25297 A36 2.14014 -0.00028 0.00000 -0.00492 -0.00672 2.13342 A37 1.93060 -0.00458 0.00000 -0.00533 -0.01128 1.91932 A38 1.80522 -0.00007 0.00000 0.01104 0.01422 1.81943 A39 1.90067 0.00260 0.00000 0.01480 0.01517 1.91584 A40 1.91596 0.00186 0.00000 0.01460 0.01582 1.93178 A41 2.00322 0.00078 0.00000 -0.02828 -0.02625 1.97696 A42 1.89749 -0.00063 0.00000 -0.00266 -0.00367 1.89381 A43 1.93804 -0.00422 0.00000 0.01018 0.00497 1.94301 A44 1.93410 0.00083 0.00000 -0.01652 -0.01369 1.92042 A45 1.79251 0.00218 0.00000 0.02825 0.02880 1.82131 A46 1.95517 0.00167 0.00000 -0.00011 0.00156 1.95674 A47 1.94574 0.00076 0.00000 -0.01138 -0.01065 1.93509 A48 1.89144 -0.00114 0.00000 -0.00909 -0.00978 1.88166 A49 1.90235 -0.00193 0.00000 -0.01284 -0.01250 1.88985 A50 2.34540 0.00258 0.00000 0.00417 0.00394 2.34935 A51 2.03540 -0.00065 0.00000 0.00880 0.00856 2.04396 A52 1.86983 -0.00036 0.00000 0.01113 0.01119 1.88102 A53 1.89652 0.00035 0.00000 -0.00611 -0.00587 1.89065 A54 2.32169 0.00520 0.00000 0.07665 0.07637 2.39806 A55 2.06483 -0.00554 0.00000 -0.07012 -0.07038 1.99445 D1 0.93985 0.00087 0.00000 -0.08458 -0.08666 0.85319 D2 -0.91503 0.00087 0.00000 -0.14135 -0.14180 -1.05683 D3 -2.14316 0.00057 0.00000 -0.16567 -0.17032 -2.31348 D4 -1.07205 -0.00038 0.00000 -0.09383 -0.09377 -1.16581 D5 -2.92692 -0.00038 0.00000 -0.15060 -0.14891 -3.07584 D6 2.12813 -0.00068 0.00000 -0.17492 -0.17743 1.95070 D7 3.09071 0.00036 0.00000 -0.07734 -0.07797 3.01274 D8 1.23583 0.00036 0.00000 -0.13411 -0.13311 1.10272 D9 0.00770 0.00006 0.00000 -0.15842 -0.16163 -0.15393 D10 -0.32756 0.00011 0.00000 0.15053 0.15040 -0.17716 D11 1.85717 -0.00022 0.00000 0.14568 0.14598 2.00315 D12 -2.40924 -0.00001 0.00000 0.14301 0.14379 -2.26545 D13 1.75201 0.00015 0.00000 0.14897 0.14796 1.89998 D14 -2.34645 -0.00017 0.00000 0.14413 0.14355 -2.20290 D15 -0.32967 0.00003 0.00000 0.14146 0.14135 -0.18832 D16 -2.51320 0.00048 0.00000 0.14741 0.14676 -2.36644 D17 -0.32848 0.00015 0.00000 0.14256 0.14234 -0.18613 D18 1.68830 0.00036 0.00000 0.13989 0.14015 1.82845 D19 -0.50136 -0.00044 0.00000 -0.08385 -0.08554 -0.58690 D20 1.55821 0.00029 0.00000 -0.07491 -0.07646 1.48175 D21 2.57851 -0.00001 0.00000 0.00739 0.00029 2.57880 D22 -2.65070 -0.00137 0.00000 -0.10212 -0.10043 -2.75113 D23 -0.59113 -0.00064 0.00000 -0.09318 -0.09136 -0.68249 D24 0.42917 -0.00095 0.00000 -0.01088 -0.01461 0.41456 D25 1.51146 -0.00027 0.00000 -0.07795 -0.07767 1.43379 D26 -2.71216 0.00047 0.00000 -0.06902 -0.06860 -2.78075 D27 -1.69185 0.00016 0.00000 0.01329 0.00815 -1.68370 D28 -0.49220 0.00019 0.00000 0.16392 0.16446 -0.32773 D29 1.55828 0.00019 0.00000 0.18451 0.18539 1.74367 D30 -2.70906 0.00055 0.00000 0.19325 0.19513 -2.51393 D31 1.67343 0.00017 0.00000 0.16484 0.16369 1.83712 D32 -2.55928 0.00017 0.00000 0.18542 0.18461 -2.37466 D33 -0.54343 0.00053 0.00000 0.19416 0.19435 -0.34908 D34 -2.60565 0.00042 0.00000 0.17551 0.17478 -2.43087 D35 -0.55517 0.00042 0.00000 0.19610 0.19570 -0.35947 D36 1.46067 0.00078 0.00000 0.20483 0.20544 1.66611 D37 1.07489 -0.00161 0.00000 0.00784 0.00770 1.08258 D38 2.97444 -0.00082 0.00000 -0.00824 -0.00808 2.96636 D39 -1.18277 -0.00006 0.00000 0.02773 0.02743 -1.15534 D40 -1.06699 0.00000 0.00000 0.00304 0.00414 -1.06284 D41 0.83257 0.00078 0.00000 -0.01304 -0.01163 0.82094 D42 2.95855 0.00155 0.00000 0.02293 0.02388 2.98242 D43 -3.11633 -0.00145 0.00000 -0.00377 -0.00404 -3.12037 D44 -1.21678 -0.00067 0.00000 -0.01984 -0.01982 -1.23659 D45 0.90920 0.00010 0.00000 0.01613 0.01569 0.92489 D46 -0.88053 -0.00094 0.00000 -0.10481 -0.10164 -0.98217 D47 -2.86173 0.00063 0.00000 -0.12341 -0.12142 -2.98315 D48 1.27838 -0.00056 0.00000 -0.11079 -0.10976 1.16862 D49 1.12367 -0.00354 0.00000 -0.12644 -0.12498 0.99869 D50 -0.85753 -0.00196 0.00000 -0.14504 -0.14476 -1.00229 D51 -3.00060 -0.00316 0.00000 -0.13242 -0.13310 -3.13371 D52 -1.99526 -0.00185 0.00000 -0.13708 -0.13492 -2.13018 D53 2.30673 -0.00027 0.00000 -0.15569 -0.15470 2.15203 D54 0.16365 -0.00146 0.00000 -0.14307 -0.14304 0.02061 D55 1.34680 -0.00131 0.00000 -0.11724 -0.11603 1.23077 D56 -0.82605 -0.00046 0.00000 -0.10319 -0.10300 -0.92905 D57 -2.94904 -0.00072 0.00000 -0.08320 -0.08400 -3.03304 D58 -0.67453 0.00120 0.00000 -0.06364 -0.06128 -0.73581 D59 -2.84738 0.00206 0.00000 -0.04959 -0.04825 -2.89563 D60 1.31282 0.00180 0.00000 -0.02959 -0.02925 1.28356 D61 2.44510 -0.00045 0.00000 -0.05391 -0.05198 2.39313 D62 0.27226 0.00040 0.00000 -0.03986 -0.03895 0.23331 D63 -1.85074 0.00015 0.00000 -0.01987 -0.01994 -1.87068 D64 1.01151 0.00183 0.00000 0.04344 0.04229 1.05380 D65 -0.89344 0.00083 0.00000 0.05163 0.05091 -0.84253 D66 -3.03006 0.00101 0.00000 0.05084 0.04959 -2.98047 D67 -1.12915 0.00017 0.00000 -0.01176 -0.01115 -1.14030 D68 -3.03410 -0.00082 0.00000 -0.00357 -0.00253 -3.03663 D69 1.11247 -0.00064 0.00000 -0.00436 -0.00385 1.10862 D70 2.94489 0.00212 0.00000 0.12794 0.12724 3.07212 D71 1.03993 0.00113 0.00000 0.13614 0.13586 1.17579 D72 -1.09668 0.00130 0.00000 0.13534 0.13453 -0.96215 D73 -0.01834 0.00088 0.00000 0.02079 0.02008 0.00175 D74 1.70298 -0.00008 0.00000 -0.05573 -0.05603 1.64695 D75 -1.64711 0.00117 0.00000 0.01147 0.01139 -1.63572 D76 -1.71384 0.00083 0.00000 0.06964 0.06905 -1.64480 D77 0.00747 -0.00012 0.00000 -0.00689 -0.00707 0.00040 D78 2.94057 0.00113 0.00000 0.06031 0.06036 3.00092 D79 1.60365 -0.00018 0.00000 0.02830 0.02819 1.63184 D80 -2.95822 -0.00114 0.00000 -0.04823 -0.04793 -3.00615 D81 -0.02513 0.00011 0.00000 0.01898 0.01950 -0.00563 D82 -1.88267 -0.00022 0.00000 0.03122 0.03188 -1.85079 D83 1.26829 -0.00066 0.00000 0.01368 0.01386 1.28215 D84 -0.02045 0.00024 0.00000 0.00518 0.00528 -0.01517 D85 3.13051 -0.00020 0.00000 -0.01236 -0.01275 3.11776 D86 2.96244 0.00090 0.00000 0.03627 0.03729 2.99973 D87 -0.16978 0.00046 0.00000 0.01873 0.01926 -0.15052 D88 1.84551 0.00139 0.00000 -0.00059 -0.00163 1.84387 D89 -1.27679 0.00095 0.00000 -0.02659 -0.02800 -1.30478 D90 0.00783 -0.00003 0.00000 0.00646 0.00664 0.01448 D91 -3.11446 -0.00046 0.00000 -0.01954 -0.01972 -3.13418 D92 -2.94069 -0.00112 0.00000 -0.05740 -0.05704 -2.99773 D93 0.22020 -0.00155 0.00000 -0.08340 -0.08340 0.13680 D94 0.02502 -0.00028 0.00000 -0.00096 -0.00095 0.02406 D95 -3.12407 0.00009 0.00000 0.01306 0.01346 -3.11061 D96 -0.02037 0.00016 0.00000 -0.00341 -0.00347 -0.02384 D97 3.10520 0.00065 0.00000 0.01993 0.01780 3.12299 Item Value Threshold Converged? Maximum Force 0.014697 0.000450 NO RMS Force 0.002489 0.000300 NO Maximum Displacement 0.444956 0.001800 NO RMS Displacement 0.088493 0.001200 NO Predicted change in Energy=-7.937674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.244993 -0.466478 2.210939 2 6 0 3.144920 -0.908438 -0.063612 3 6 0 2.501886 1.414252 0.550782 4 6 0 2.221876 -1.204394 0.992695 5 6 0 0.231149 0.679487 -0.664574 6 6 0 0.127573 -0.655437 -0.418056 7 6 0 3.503425 0.634223 -0.148390 8 6 0 2.268959 1.103145 1.961450 9 6 0 -0.555295 1.392627 0.391311 10 8 0 -1.129756 0.429626 1.239128 11 6 0 -0.718697 -0.839595 0.788731 12 8 0 -1.136759 -1.768863 1.458598 13 8 0 -0.776006 2.563650 0.650427 14 1 0 3.201141 -0.675726 2.769149 15 1 0 1.384630 -0.722741 2.882607 16 1 0 2.745348 -1.271505 -1.046642 17 1 0 4.141806 -1.399089 0.111463 18 1 0 1.931648 2.196908 0.045805 19 1 0 1.517166 -2.032007 0.834997 20 1 0 0.673914 1.178201 -1.525152 21 1 0 0.459825 -1.495099 -1.029025 22 1 0 4.500503 0.715355 0.365886 23 1 0 3.630027 0.934442 -1.216531 24 1 0 1.324816 1.566907 2.345000 25 1 0 3.118381 1.474019 2.599306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485715 0.000000 3 C 2.521758 2.487139 0.000000 4 C 1.424490 1.433661 2.670393 0.000000 5 C 3.692883 3.372347 2.678286 3.202896 0.000000 6 C 3.380944 3.048610 3.295394 2.584120 1.361441 7 C 2.891648 1.586038 1.449264 2.514947 3.313048 8 C 1.589508 2.985741 1.463225 2.503086 3.350845 9 C 3.822163 4.381033 3.061414 3.849528 1.497317 10 O 3.624410 4.664805 3.825197 3.736869 2.353418 11 C 3.308376 3.957115 3.938096 2.970126 2.306928 12 O 3.701144 4.624957 4.918952 3.437458 3.517591 13 O 4.554483 5.285727 3.474999 4.827277 2.508717 14 H 1.126766 2.842860 3.126998 2.096244 4.737923 15 H 1.121175 3.437050 3.354461 2.122437 3.984879 16 H 3.392677 1.121527 3.134378 2.106519 3.205237 17 H 2.979171 1.124798 3.285914 2.121463 4.496215 18 H 3.446682 3.335742 1.092119 3.542554 2.387237 19 H 2.207675 2.172438 3.595435 1.098375 3.354811 20 H 4.373972 3.549089 2.776095 3.796380 1.088738 21 H 3.839564 2.913062 3.889746 2.697533 2.216741 22 H 3.144563 2.158420 2.125350 3.044744 4.392097 23 H 3.953283 2.227276 2.150887 3.382039 3.452829 24 H 2.235924 3.904039 2.151282 3.211472 3.322824 25 H 2.163138 3.573226 2.140114 3.249433 4.429481 6 7 8 9 10 6 C 0.000000 7 C 3.623855 0.000000 8 C 3.652423 2.489019 0.000000 9 C 2.305635 4.164093 3.244310 0.000000 10 O 2.346167 4.840809 3.539300 1.405763 0.000000 11 C 1.485403 4.569097 3.751746 2.273205 1.408102 12 O 2.521920 5.467041 4.483325 3.387066 2.209427 13 O 3.510076 4.761757 3.622661 1.219487 2.241822 14 H 4.427811 3.212379 2.164653 4.903368 4.724345 15 H 3.532577 3.939237 2.228100 3.800612 3.217314 16 H 2.761776 2.239049 3.861933 4.478790 4.809888 17 H 4.116731 2.146955 3.631967 5.471267 5.692556 18 H 3.406717 2.224900 2.231545 2.636499 3.730884 19 H 2.322941 3.467140 3.415153 4.027415 3.637191 20 H 2.210515 3.193356 3.834866 2.286868 3.384499 21 H 1.090278 3.817465 4.355086 3.374431 3.372811 22 H 4.649317 1.124822 2.770558 5.101023 5.704736 23 H 3.928417 1.116730 3.461290 4.506885 5.379650 24 H 3.742550 3.439946 1.119639 2.717000 2.922547 25 H 4.752261 2.898853 1.125133 4.286929 4.581212 11 12 13 14 15 11 C 0.000000 12 O 1.219440 0.000000 13 O 3.406537 4.421985 0.000000 14 H 4.394774 4.661531 5.549796 0.000000 15 H 2.970178 3.078892 4.522316 1.820658 0.000000 16 H 3.943950 4.646971 5.476166 3.888825 4.194245 17 H 4.939252 5.460288 6.338664 2.910567 3.967203 18 H 4.098368 5.209456 2.798474 4.156951 4.107435 19 H 2.534377 2.738876 5.139335 2.901071 2.434019 20 H 3.371190 4.567984 2.958865 5.316479 4.852529 21 H 2.263368 2.968550 4.563034 4.755241 4.093002 22 H 5.462299 6.256523 5.598098 3.065799 4.255663 23 H 5.106826 6.098066 5.054995 4.319981 4.958931 24 H 3.519825 4.239389 2.877243 2.954641 2.352677 25 H 4.832614 5.470257 4.489061 2.158032 2.812811 16 17 18 19 20 16 H 0.000000 17 H 1.818675 0.000000 18 H 3.726316 4.221410 0.000000 19 H 2.372205 2.795142 4.321844 0.000000 20 H 3.243589 4.620304 2.255563 4.072691 0.000000 21 H 2.296502 3.855764 4.117334 2.209257 2.727363 22 H 3.003900 2.159692 2.982695 4.082690 4.293371 23 H 2.382796 2.733286 2.464103 4.180043 2.982158 24 H 4.645183 4.660607 2.459968 3.907594 3.943709 25 H 4.579301 3.935927 2.907107 4.238973 4.803549 21 22 23 24 25 21 H 0.000000 22 H 4.812376 0.000000 23 H 3.998501 1.819278 0.000000 24 H 4.637686 3.837580 4.289348 0.000000 25 H 5.389654 2.733861 3.887614 1.813884 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.245922 0.804790 1.445066 2 6 0 -2.257241 0.824061 -0.825538 3 6 0 -1.443680 -1.329313 0.116248 4 6 0 -1.316066 1.338011 0.126003 5 6 0 0.727872 -0.669631 -1.305862 6 6 0 0.754667 0.691263 -1.278083 7 6 0 -2.518833 -0.730259 -0.648961 8 6 0 -1.178362 -0.783280 1.447594 9 6 0 1.597638 -1.157958 -0.189169 10 8 0 2.140506 -0.040139 0.468055 11 6 0 1.632119 1.114756 -0.156855 12 8 0 2.014502 2.161830 0.337569 13 8 0 1.902705 -2.257678 0.240597 14 1 0 -2.191878 1.045527 2.007929 15 1 0 -0.379162 1.214380 2.026441 16 1 0 -1.919051 1.047227 -1.871314 17 1 0 -3.276302 1.278347 -0.683023 18 1 0 -0.843724 -2.148721 -0.285433 19 1 0 -0.672407 2.168745 -0.193389 20 1 0 0.286027 -1.324422 -2.055109 21 1 0 0.346430 1.401661 -1.997377 22 1 0 -3.488602 -0.785055 -0.081713 23 1 0 -2.665945 -1.204558 -1.649203 24 1 0 -0.192627 -1.124567 1.854339 25 1 0 -1.977625 -1.095301 2.175430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1584569 0.7482778 0.6112284 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.3802511352 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.008162 -0.008218 0.002587 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.432751058287E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9999 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 0.001188733 0.011392682 0.011985692 2 6 0.010656538 0.006910177 -0.009058324 3 6 0.002702588 -0.005441726 0.012664623 4 6 -0.009284967 -0.015287558 -0.009359612 5 6 -0.001624600 0.002845970 0.003100575 6 6 0.002075994 -0.004323758 -0.001360859 7 6 -0.008030382 -0.001150523 0.004999739 8 6 0.002251867 -0.001005176 -0.014791377 9 6 0.004053547 0.000729093 -0.004985632 10 8 -0.000871390 0.007508954 0.002091955 11 6 -0.005020627 -0.000249977 0.004490780 12 8 0.002571116 -0.005571598 -0.002812071 13 8 -0.000332043 -0.000418370 0.000056414 14 1 -0.000208361 0.001228630 0.000860998 15 1 0.000378138 0.000849205 -0.000327184 16 1 0.002325062 0.000152360 -0.000873487 17 1 0.000441015 -0.000252011 -0.000431048 18 1 -0.000869219 0.000603307 0.000566493 19 1 -0.001718461 0.000185436 0.004142563 20 1 0.000757863 0.001676892 0.001583084 21 1 0.000728483 0.000090620 0.000457655 22 1 -0.000205846 0.001123391 -0.000281660 23 1 -0.001028830 -0.000724678 0.000024029 24 1 -0.000341794 -0.000368860 -0.001405855 25 1 -0.000594423 -0.000502481 -0.001337492 ------------------------------------------------------------------- Cartesian Forces: Max 0.015287558 RMS 0.004794846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015160110 RMS 0.002471806 Search for a saddle point. Step number 33 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03671 -0.00121 0.00262 0.00400 0.00931 Eigenvalues --- 0.01077 0.01399 0.01530 0.01792 0.02164 Eigenvalues --- 0.02357 0.02533 0.02946 0.03060 0.03547 Eigenvalues --- 0.03640 0.03689 0.03735 0.03832 0.03851 Eigenvalues --- 0.03971 0.04021 0.04202 0.04279 0.04507 Eigenvalues --- 0.04962 0.05222 0.05493 0.06441 0.06742 Eigenvalues --- 0.07133 0.07463 0.07970 0.08383 0.08602 Eigenvalues --- 0.09647 0.09769 0.11001 0.11629 0.12353 Eigenvalues --- 0.12381 0.13710 0.16366 0.21269 0.27703 Eigenvalues --- 0.28290 0.30460 0.32501 0.35169 0.36059 Eigenvalues --- 0.37366 0.37592 0.37730 0.37801 0.38071 Eigenvalues --- 0.38193 0.38344 0.39213 0.40342 0.41857 Eigenvalues --- 0.42715 0.43230 0.44430 0.49639 0.50501 Eigenvalues --- 0.67336 0.94350 1.29098 1.30618 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D53 D63 1 0.59951 0.59759 0.13147 0.12785 -0.12232 A15 D54 D92 D6 D62 1 -0.11923 0.11877 -0.11343 0.10490 -0.10440 RFO step: Lambda0=1.460735343D-04 Lambda=-6.46186863D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.08153341 RMS(Int)= 0.00424025 Iteration 2 RMS(Cart)= 0.00490852 RMS(Int)= 0.00143739 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00143736 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69190 0.01310 0.00000 0.06236 0.06250 2.75439 R2 3.00374 -0.00394 0.00000 -0.01860 -0.01766 2.98607 R3 2.12928 0.00002 0.00000 -0.00160 -0.00160 2.12768 R4 2.11871 -0.00068 0.00000 -0.00162 -0.00162 2.11710 R5 2.70923 0.01197 0.00000 0.02609 0.02596 2.73518 R6 2.99718 -0.00306 0.00000 -0.01538 -0.01564 2.98154 R7 2.11938 -0.00011 0.00000 0.00019 0.00019 2.11957 R8 2.12556 0.00043 0.00000 0.00166 0.00166 2.12722 R9 5.06123 -0.00206 0.00000 0.06229 0.06193 5.12316 R10 2.73871 -0.00493 0.00000 -0.01862 -0.01877 2.71995 R11 2.76509 -0.01516 0.00000 -0.07764 -0.07707 2.68803 R12 2.06381 0.00062 0.00000 0.00684 0.00684 2.07064 R13 4.88328 -0.00125 0.00000 0.02509 0.02515 4.90843 R14 2.07563 0.00037 0.00000 -0.00559 -0.00559 2.07004 R15 2.57275 0.00347 0.00000 -0.00758 -0.00834 2.56441 R16 2.82952 -0.00349 0.00000 -0.01216 -0.01218 2.81734 R17 2.05742 -0.00017 0.00000 -0.00056 -0.00056 2.05685 R18 2.80700 0.00261 0.00000 0.03693 0.03685 2.84385 R19 2.06033 -0.00010 0.00000 -0.00044 -0.00044 2.05989 R20 2.12561 -0.00023 0.00000 0.00227 0.00227 2.12788 R21 2.11031 -0.00033 0.00000 0.00448 0.00448 2.11480 R22 2.11581 -0.00035 0.00000 0.00523 0.00523 2.12104 R23 2.12619 -0.00137 0.00000 0.00173 0.00173 2.12793 R24 2.65651 0.00166 0.00000 0.01394 0.01410 2.67060 R25 2.30450 -0.00033 0.00000 -0.00016 -0.00016 2.30434 R26 2.66093 0.00693 0.00000 -0.00763 -0.00753 2.65339 R27 2.30441 0.00182 0.00000 0.00051 0.00051 2.30491 A1 1.95795 -0.00285 0.00000 0.01568 0.01175 1.96970 A2 1.91904 0.00194 0.00000 0.01073 0.01122 1.93026 A3 1.96220 0.00088 0.00000 -0.02274 -0.02109 1.94111 A4 1.82177 -0.00028 0.00000 -0.01246 -0.01083 1.81094 A5 1.90849 0.00082 0.00000 0.00794 0.00880 1.91729 A6 1.88803 -0.00053 0.00000 0.00142 0.00087 1.88890 A7 1.96677 -0.00501 0.00000 0.01064 0.00412 1.97089 A8 1.92793 0.00226 0.00000 0.00977 0.01141 1.93934 A9 1.94538 0.00195 0.00000 -0.01614 -0.01439 1.93099 A10 1.92682 0.00067 0.00000 -0.01702 -0.01362 1.91320 A11 1.80521 0.00160 0.00000 0.02310 0.02390 1.82910 A12 1.88702 -0.00144 0.00000 -0.01119 -0.01204 1.87497 A13 1.79193 0.00055 0.00000 -0.01802 -0.01720 1.77473 A14 1.81748 -0.00019 0.00000 -0.01610 -0.01638 1.80110 A15 1.09741 -0.00048 0.00000 -0.01860 -0.01902 1.07839 A16 2.04955 0.00106 0.00000 0.02911 0.02709 2.07665 A17 2.12172 -0.00018 0.00000 -0.01595 -0.01497 2.10675 A18 2.11184 -0.00088 0.00000 -0.01371 -0.01379 2.09805 A19 2.10916 -0.00357 0.00000 -0.02995 -0.03032 2.07884 A20 1.94980 -0.00258 0.00000 -0.10285 -0.10156 1.84823 A21 2.12177 -0.00063 0.00000 -0.04695 -0.04379 2.07799 A22 1.64658 0.00240 0.00000 0.09824 0.09666 1.74324 A23 2.05200 0.00422 0.00000 0.07588 0.07203 2.12403 A24 1.11710 0.00125 0.00000 0.06701 0.06301 1.18010 A25 1.82485 0.00066 0.00000 -0.00599 -0.00650 1.81836 A26 1.56545 -0.00108 0.00000 -0.03093 -0.03083 1.53461 A27 1.45879 -0.00045 0.00000 -0.02219 -0.02174 1.43704 A28 1.87481 0.00155 0.00000 0.01362 0.01370 1.88851 A29 2.24364 0.00045 0.00000 0.04574 0.04484 2.28847 A30 2.15656 -0.00192 0.00000 -0.05246 -0.05315 2.10342 A31 1.81882 -0.00101 0.00000 0.01354 0.01268 1.83150 A32 1.56266 0.00123 0.00000 -0.01464 -0.01411 1.54855 A33 1.46595 -0.00035 0.00000 -0.03623 -0.03594 1.43001 A34 1.88811 -0.00071 0.00000 -0.00744 -0.00716 1.88095 A35 2.25297 0.00057 0.00000 0.00635 0.00566 2.25864 A36 2.13342 0.00019 0.00000 0.00700 0.00643 2.13985 A37 1.91932 0.00563 0.00000 0.04644 0.04078 1.96010 A38 1.81943 0.00001 0.00000 0.00255 0.00335 1.82279 A39 1.91584 -0.00336 0.00000 -0.00877 -0.00566 1.91017 A40 1.93178 -0.00271 0.00000 -0.01468 -0.01410 1.91768 A41 1.97696 -0.00064 0.00000 -0.02321 -0.02143 1.95554 A42 1.89381 0.00102 0.00000 -0.00080 -0.00194 1.89188 A43 1.94301 0.00508 0.00000 0.02534 0.02194 1.96495 A44 1.92042 -0.00089 0.00000 -0.02167 -0.02059 1.89983 A45 1.82131 -0.00201 0.00000 0.00376 0.00473 1.82604 A46 1.95674 -0.00215 0.00000 -0.00195 -0.00127 1.95547 A47 1.93509 -0.00147 0.00000 -0.00101 0.00010 1.93519 A48 1.88166 0.00135 0.00000 -0.00522 -0.00576 1.87590 A49 1.88985 0.00147 0.00000 -0.00504 -0.00520 1.88465 A50 2.34935 -0.00033 0.00000 0.03175 0.03176 2.38111 A51 2.04396 -0.00113 0.00000 -0.02659 -0.02657 2.01739 A52 1.88102 -0.00095 0.00000 0.00742 0.00741 1.88842 A53 1.89065 -0.00134 0.00000 -0.00823 -0.00851 1.88215 A54 2.39806 -0.00681 0.00000 -0.06929 -0.06922 2.32884 A55 1.99445 0.00816 0.00000 0.07762 0.07767 2.07212 D1 0.85319 -0.00105 0.00000 -0.07672 -0.07631 0.77688 D2 -1.05683 0.00002 0.00000 -0.10840 -0.10833 -1.16516 D3 -2.31348 0.00000 0.00000 -0.12498 -0.12328 -2.43676 D4 -1.16581 -0.00022 0.00000 -0.07745 -0.07718 -1.24300 D5 -3.07584 0.00086 0.00000 -0.10914 -0.10920 3.09815 D6 1.95070 0.00083 0.00000 -0.12572 -0.12415 1.82655 D7 3.01274 -0.00147 0.00000 -0.07156 -0.07193 2.94081 D8 1.10272 -0.00040 0.00000 -0.10325 -0.10394 0.99878 D9 -0.15393 -0.00043 0.00000 -0.11983 -0.11889 -0.27283 D10 -0.17716 -0.00059 0.00000 0.12142 0.12248 -0.05467 D11 2.00315 -0.00037 0.00000 0.12124 0.12127 2.12441 D12 -2.26545 -0.00026 0.00000 0.10728 0.10778 -2.15768 D13 1.89998 0.00009 0.00000 0.13484 0.13541 2.03538 D14 -2.20290 0.00031 0.00000 0.13467 0.13419 -2.06871 D15 -0.18832 0.00041 0.00000 0.12071 0.12070 -0.06762 D16 -2.36644 -0.00029 0.00000 0.13369 0.13478 -2.23166 D17 -0.18613 -0.00008 0.00000 0.13351 0.13356 -0.05257 D18 1.82845 0.00003 0.00000 0.11955 0.12007 1.94852 D19 -0.58690 0.00077 0.00000 -0.08850 -0.08673 -0.67363 D20 1.48175 -0.00215 0.00000 -0.15701 -0.15644 1.32531 D21 2.57880 -0.00017 0.00000 -0.04045 -0.03682 2.54198 D22 -2.75113 0.00185 0.00000 -0.08142 -0.08058 -2.83172 D23 -0.68249 -0.00108 0.00000 -0.14993 -0.15028 -0.83277 D24 0.41456 0.00090 0.00000 -0.03337 -0.03067 0.38390 D25 1.43379 0.00086 0.00000 -0.06320 -0.06352 1.37026 D26 -2.78075 -0.00207 0.00000 -0.13172 -0.13323 -2.91398 D27 -1.68370 -0.00009 0.00000 -0.01516 -0.01361 -1.69731 D28 -0.32773 0.00149 0.00000 0.19364 0.19424 -0.13349 D29 1.74367 0.00107 0.00000 0.20054 0.20007 1.94375 D30 -2.51393 0.00072 0.00000 0.19693 0.19699 -2.31695 D31 1.83712 0.00130 0.00000 0.20134 0.20183 2.03895 D32 -2.37466 0.00088 0.00000 0.20823 0.20766 -2.16700 D33 -0.34908 0.00053 0.00000 0.20462 0.20458 -0.14451 D34 -2.43087 0.00077 0.00000 0.19304 0.19425 -2.23663 D35 -0.35947 0.00035 0.00000 0.19994 0.20008 -0.15939 D36 1.66611 0.00000 0.00000 0.19633 0.19699 1.86310 D37 1.08258 0.00054 0.00000 0.01394 0.01210 1.09468 D38 2.96636 0.00190 0.00000 0.01920 0.01776 2.98412 D39 -1.15534 0.00014 0.00000 -0.02766 -0.02892 -1.18425 D40 -1.06284 -0.00082 0.00000 -0.00362 -0.00370 -1.06654 D41 0.82094 0.00055 0.00000 0.00163 0.00196 0.82290 D42 2.98242 -0.00121 0.00000 -0.04522 -0.04471 2.93771 D43 -3.12037 0.00009 0.00000 0.00486 0.00425 -3.11612 D44 -1.23659 0.00146 0.00000 0.01011 0.00992 -1.22668 D45 0.92489 -0.00030 0.00000 -0.03674 -0.03676 0.88813 D46 -0.98217 0.00087 0.00000 -0.10097 -0.10207 -1.08424 D47 -2.98315 -0.00087 0.00000 -0.12268 -0.12178 -3.10493 D48 1.16862 0.00028 0.00000 -0.09409 -0.09451 1.07410 D49 0.99869 0.00151 0.00000 -0.11888 -0.12121 0.87747 D50 -1.00229 -0.00023 0.00000 -0.14059 -0.14092 -1.14321 D51 -3.13371 0.00091 0.00000 -0.11200 -0.11366 3.03582 D52 -2.13018 0.00112 0.00000 -0.06930 -0.07076 -2.20094 D53 2.15203 -0.00062 0.00000 -0.09101 -0.09047 2.06156 D54 0.02061 0.00052 0.00000 -0.06242 -0.06321 -0.04260 D55 1.23077 0.00159 0.00000 -0.05607 -0.05656 1.17420 D56 -0.92905 0.00053 0.00000 -0.04525 -0.04504 -0.97410 D57 -3.03304 0.00130 0.00000 -0.03656 -0.03691 -3.06996 D58 -0.73581 0.00051 0.00000 -0.03744 -0.03729 -0.77310 D59 -2.89563 -0.00054 0.00000 -0.02662 -0.02577 -2.92140 D60 1.28356 0.00023 0.00000 -0.01793 -0.01764 1.26593 D61 2.39313 0.00091 0.00000 -0.08675 -0.08749 2.30563 D62 0.23331 -0.00015 0.00000 -0.07593 -0.07597 0.15734 D63 -1.87068 0.00062 0.00000 -0.06723 -0.06784 -1.93852 D64 1.05380 -0.00202 0.00000 0.02165 0.02086 1.07466 D65 -0.84253 -0.00153 0.00000 0.03218 0.03118 -0.81135 D66 -2.98047 -0.00159 0.00000 0.02043 0.01894 -2.96153 D67 -1.14030 0.00172 0.00000 0.04135 0.04612 -1.09418 D68 -3.03663 0.00221 0.00000 0.05188 0.05643 -2.98019 D69 1.10862 0.00216 0.00000 0.04014 0.04420 1.15281 D70 3.07212 -0.00158 0.00000 0.01840 0.01661 3.08873 D71 1.17579 -0.00109 0.00000 0.02893 0.02693 1.20272 D72 -0.96215 -0.00114 0.00000 0.01718 0.01469 -0.94746 D73 0.00175 -0.00115 0.00000 -0.01449 -0.01494 -0.01320 D74 1.64695 -0.00036 0.00000 -0.02779 -0.02798 1.61897 D75 -1.63572 -0.00003 0.00000 0.02030 0.02048 -1.61524 D76 -1.64480 -0.00064 0.00000 0.01722 0.01695 -1.62785 D77 0.00040 0.00015 0.00000 0.00393 0.00392 0.00432 D78 3.00092 0.00048 0.00000 0.05202 0.05237 3.05330 D79 1.63184 -0.00108 0.00000 -0.03448 -0.03618 1.59566 D80 -3.00615 -0.00029 0.00000 -0.04777 -0.04921 -3.05536 D81 -0.00563 0.00004 0.00000 0.00031 -0.00076 -0.00638 D82 -1.85079 -0.00051 0.00000 0.01920 0.02017 -1.83062 D83 1.28215 -0.00043 0.00000 0.03679 0.03816 1.32030 D84 -0.01517 -0.00004 0.00000 0.00398 0.00412 -0.01106 D85 3.11776 0.00004 0.00000 0.02157 0.02211 3.13987 D86 2.99973 0.00057 0.00000 0.06153 0.05920 3.05893 D87 -0.15052 0.00065 0.00000 0.07912 0.07719 -0.07333 D88 1.84387 -0.00095 0.00000 -0.00172 -0.00247 1.84141 D89 -1.30478 -0.00031 0.00000 0.01939 0.01867 -1.28611 D90 0.01448 -0.00025 0.00000 -0.01048 -0.01063 0.00385 D91 -3.13418 0.00039 0.00000 0.01063 0.01051 -3.12367 D92 -2.99773 -0.00059 0.00000 -0.05463 -0.05509 -3.05283 D93 0.13680 0.00004 0.00000 -0.03353 -0.03396 0.10284 D94 0.02406 -0.00012 0.00000 -0.01033 -0.01069 0.01337 D95 -3.11061 -0.00019 0.00000 -0.02471 -0.02475 -3.13535 D96 -0.02384 0.00024 0.00000 0.01280 0.01308 -0.01077 D97 3.12299 -0.00017 0.00000 -0.00230 -0.00382 3.11917 Item Value Threshold Converged? Maximum Force 0.015160 0.000450 NO RMS Force 0.002472 0.000300 NO Maximum Displacement 0.463674 0.001800 NO RMS Displacement 0.081399 0.001200 NO Predicted change in Energy=-5.543716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.150070 -0.466910 2.170100 2 6 0 3.239857 -0.922258 -0.038303 3 6 0 2.517297 1.404053 0.554169 4 6 0 2.223486 -1.245597 0.940164 5 6 0 0.196518 0.692840 -0.653304 6 6 0 0.091823 -0.638864 -0.414286 7 6 0 3.479663 0.630234 -0.185245 8 6 0 2.282371 1.087871 1.920984 9 6 0 -0.526457 1.418680 0.429825 10 8 0 -1.074034 0.457316 1.309107 11 6 0 -0.716738 -0.817808 0.842272 12 8 0 -1.073219 -1.795872 1.477884 13 8 0 -0.751363 2.582542 0.715801 14 1 0 3.021090 -0.705460 2.842490 15 1 0 1.204789 -0.683252 2.731129 16 1 0 2.990714 -1.361296 -1.039914 17 1 0 4.237869 -1.339112 0.273719 18 1 0 1.929569 2.185876 0.060237 19 1 0 1.552852 -2.102183 0.811908 20 1 0 0.633239 1.238108 -1.487965 21 1 0 0.425525 -1.479497 -1.022710 22 1 0 4.510211 0.796344 0.237027 23 1 0 3.494246 0.903899 -1.270273 24 1 0 1.365817 1.598374 2.319870 25 1 0 3.152279 1.405442 2.561607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.504400 0.000000 3 C 2.499318 2.506959 0.000000 4 C 1.457562 1.447396 2.693690 0.000000 5 C 3.623948 3.499812 2.711057 3.225722 0.000000 6 C 3.308323 3.183048 3.315771 2.597431 1.357029 7 C 2.918766 1.577762 1.439333 2.522552 3.316933 8 C 1.580161 2.965839 1.422442 2.531906 3.336733 9 C 3.707803 4.459177 3.046327 3.862772 1.490873 10 O 3.462709 4.725293 3.789973 3.729567 2.349645 11 C 3.178812 4.054746 3.934292 2.972794 2.313621 12 O 3.554560 4.654530 4.897404 3.385293 3.513955 13 O 4.453365 5.364899 3.478375 4.853320 2.518710 14 H 1.125917 2.897210 3.152818 2.132315 4.706807 15 H 1.120319 3.445051 3.289175 2.135774 3.790069 16 H 3.436684 1.121630 3.226823 2.126672 3.489481 17 H 2.952270 1.125678 3.250227 2.123825 4.617437 18 H 3.396678 3.374472 1.095737 3.554668 2.396198 19 H 2.208047 2.227345 3.645583 1.095417 3.434916 20 H 4.311532 3.682820 2.783438 3.820143 1.088440 21 H 3.767417 3.033157 3.895757 2.672124 2.215391 22 H 3.301946 2.154808 2.107510 3.145320 4.405832 23 H 3.939809 2.217502 2.129126 3.334846 3.361578 24 H 2.214246 3.927670 2.116923 3.275265 3.320695 25 H 2.159491 3.490758 2.105472 3.243416 4.424927 6 7 8 9 10 6 C 0.000000 7 C 3.624987 0.000000 8 C 3.637801 2.465591 0.000000 9 C 2.308307 4.129038 3.197264 0.000000 10 O 2.351791 4.795743 3.469502 1.413223 0.000000 11 C 1.504902 4.556578 3.713473 2.282148 1.404115 12 O 2.505254 5.420399 4.446604 3.425014 2.259500 13 O 3.516464 4.746048 3.590271 1.219402 2.229958 14 H 4.380825 3.340890 2.147304 4.787276 4.524749 15 H 3.336810 3.924989 2.225847 3.565295 2.918232 16 H 3.052357 2.221649 3.907312 4.717933 5.034623 17 H 4.260680 2.159594 3.525295 5.507139 5.702236 18 H 3.403181 2.209768 2.189169 2.599470 3.683643 19 H 2.404051 3.488985 3.455241 4.106822 3.701185 20 H 2.229113 3.188844 3.789873 2.248426 3.368683 21 H 1.090046 3.805270 4.324880 3.378692 3.381907 22 H 4.691075 1.126026 2.807841 5.078631 5.696323 23 H 3.832664 1.119103 3.418568 4.395609 5.265151 24 H 3.755517 3.417783 1.122406 2.680533 2.876895 25 H 4.733025 2.872860 1.126051 4.251796 4.508816 11 12 13 14 15 11 C 0.000000 12 O 1.219708 0.000000 13 O 3.402878 4.455880 0.000000 14 H 4.240855 4.451350 5.437386 0.000000 15 H 2.697805 2.828050 4.307376 1.819848 0.000000 16 H 4.193233 4.800386 5.713102 3.937525 4.227296 17 H 5.014294 5.465006 6.361387 2.912156 3.958357 18 H 4.078804 5.184667 2.788280 4.158386 3.986335 19 H 2.607984 2.726463 5.221618 2.868766 2.412037 20 H 3.388102 4.573105 2.929370 5.313392 4.671087 21 H 2.284898 2.932456 4.572489 4.719732 3.915682 22 H 5.503891 6.279650 5.577086 3.355791 4.397223 23 H 5.015926 5.975187 4.978708 4.441703 4.875641 24 H 3.515433 4.263653 2.832679 2.884565 2.323980 25 H 4.782076 5.410887 4.475599 2.133544 2.860786 16 17 18 19 20 16 H 0.000000 17 H 1.811497 0.000000 18 H 3.862485 4.218929 0.000000 19 H 2.458781 2.842752 4.369711 0.000000 20 H 3.537703 4.768538 2.230620 4.158443 0.000000 21 H 2.567968 4.029194 4.107297 2.241524 2.764957 22 H 2.931700 2.153065 2.936285 4.180660 4.266342 23 H 2.331892 2.822762 2.421144 4.140171 2.888676 24 H 4.763201 4.589580 2.401857 4.000382 3.894364 25 H 4.544436 3.734370 2.891531 4.233562 4.772065 21 22 23 24 25 21 H 0.000000 22 H 4.842629 0.000000 23 H 3.893445 1.820908 0.000000 24 H 4.640074 3.855996 4.231032 0.000000 25 H 5.348401 2.760191 3.879664 1.813038 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.115753 0.776654 1.428774 2 6 0 -2.376581 0.810255 -0.734835 3 6 0 -1.429417 -1.340497 0.138084 4 6 0 -1.330426 1.351189 0.106536 5 6 0 0.744178 -0.657379 -1.331155 6 6 0 0.754032 0.699243 -1.299397 7 6 0 -2.496869 -0.759625 -0.633157 8 6 0 -1.135381 -0.803370 1.421977 9 6 0 1.591299 -1.155659 -0.210081 10 8 0 2.112515 -0.034590 0.474563 11 6 0 1.622923 1.125397 -0.146942 12 8 0 1.937307 2.212030 0.309214 13 8 0 1.928651 -2.243075 0.226566 14 1 0 -1.959201 1.051968 2.121945 15 1 0 -0.157887 1.143308 1.879519 16 1 0 -2.228111 1.107984 -1.805987 17 1 0 -3.383747 1.197208 -0.413844 18 1 0 -0.811843 -2.144376 -0.277873 19 1 0 -0.741857 2.224013 -0.196288 20 1 0 0.301865 -1.353552 -2.041369 21 1 0 0.314649 1.411040 -1.998315 22 1 0 -3.481552 -0.932790 -0.115132 23 1 0 -2.557440 -1.196033 -1.661880 24 1 0 -0.156633 -1.179960 1.822012 25 1 0 -1.934055 -1.080980 2.165645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1558654 0.7571357 0.6119706 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.8020198715 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.001898 -0.008458 -0.006416 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.521085787665E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9999 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 0.003734069 -0.005967425 -0.009508336 2 6 -0.003702048 -0.000444513 0.000264289 3 6 -0.003286373 0.003394610 -0.017435180 4 6 0.001175365 0.007982812 0.010276716 5 6 0.001447493 0.009143563 0.001982020 6 6 0.000101354 -0.004727226 0.006410007 7 6 0.003503121 -0.003333136 -0.002230895 8 6 -0.005122164 -0.004657628 0.019587107 9 6 -0.002744035 -0.003266721 0.000568349 10 8 -0.003210603 -0.002407627 0.005706150 11 6 0.006896351 -0.000514956 -0.010368467 12 8 -0.001310088 0.004587786 0.000835256 13 8 0.001888506 -0.000696986 -0.001924260 14 1 -0.000639687 -0.000937829 -0.000804520 15 1 -0.000062737 0.000357555 -0.000071694 16 1 0.000351325 -0.000291350 0.000492951 17 1 -0.000007880 0.001154633 0.000323189 18 1 0.000274362 0.001159603 -0.000605581 19 1 -0.000778206 0.001577890 -0.002233642 20 1 0.001165441 -0.002021768 -0.001568843 21 1 -0.000618726 0.000234847 0.000636761 22 1 0.000545524 0.000296357 -0.000954248 23 1 0.000467646 -0.000749112 -0.000010525 24 1 -0.000382051 0.000545773 0.000109769 25 1 0.000314040 -0.000419153 0.000523629 ------------------------------------------------------------------- Cartesian Forces: Max 0.019587107 RMS 0.004536339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017638351 RMS 0.002030000 Search for a saddle point. Step number 34 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03648 -0.00267 0.00261 0.00402 0.00941 Eigenvalues --- 0.01088 0.01444 0.01537 0.01791 0.02168 Eigenvalues --- 0.02350 0.02524 0.02951 0.03052 0.03559 Eigenvalues --- 0.03645 0.03703 0.03732 0.03818 0.03864 Eigenvalues --- 0.03966 0.04063 0.04195 0.04307 0.04534 Eigenvalues --- 0.04930 0.05285 0.05543 0.06463 0.06748 Eigenvalues --- 0.07154 0.07479 0.07995 0.08431 0.08629 Eigenvalues --- 0.09671 0.09776 0.11229 0.11668 0.12390 Eigenvalues --- 0.12524 0.13792 0.16749 0.21308 0.27785 Eigenvalues --- 0.28347 0.30599 0.33291 0.35167 0.36169 Eigenvalues --- 0.37379 0.37586 0.37729 0.37802 0.38072 Eigenvalues --- 0.38195 0.38345 0.39289 0.40353 0.41842 Eigenvalues --- 0.42865 0.43243 0.44769 0.49757 0.50486 Eigenvalues --- 0.67348 0.94915 1.29097 1.30640 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D78 D54 1 -0.59987 -0.59082 -0.13558 -0.12839 -0.12461 A15 D63 D6 D52 D92 1 0.11933 0.11676 -0.11341 -0.10961 0.10956 RFO step: Lambda0=3.067080885D-04 Lambda=-4.60953663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06318023 RMS(Int)= 0.00253349 Iteration 2 RMS(Cart)= 0.00295363 RMS(Int)= 0.00070272 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00070272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75439 -0.00971 0.00000 -0.04820 -0.04837 2.70602 R2 2.98607 -0.00112 0.00000 0.00115 0.00073 2.98680 R3 2.12768 -0.00078 0.00000 0.00016 0.00016 2.12784 R4 2.11710 -0.00005 0.00000 0.00502 0.00502 2.12212 R5 2.73518 -0.00149 0.00000 -0.01926 -0.01930 2.71589 R6 2.98154 -0.00165 0.00000 -0.01339 -0.01325 2.96829 R7 2.11957 -0.00040 0.00000 -0.00203 -0.00203 2.11755 R8 2.12722 -0.00034 0.00000 0.00337 0.00337 2.13059 R9 5.12316 -0.00316 0.00000 0.04570 0.04640 5.16955 R10 2.71995 0.00408 0.00000 0.00828 0.00843 2.72837 R11 2.68803 0.01764 0.00000 0.06859 0.06845 2.75647 R12 2.07064 0.00095 0.00000 0.00069 0.00069 2.07133 R13 4.90843 -0.00151 0.00000 0.06043 0.05986 4.96829 R14 2.07004 -0.00050 0.00000 -0.00019 -0.00019 2.06984 R15 2.56441 0.00186 0.00000 0.04132 0.04151 2.60593 R16 2.81734 -0.00088 0.00000 0.00281 0.00286 2.82020 R17 2.05685 0.00066 0.00000 0.00027 0.00027 2.05712 R18 2.84385 -0.00654 0.00000 -0.04808 -0.04815 2.79571 R19 2.05989 -0.00073 0.00000 -0.00277 -0.00277 2.05712 R20 2.12788 0.00019 0.00000 0.00010 0.00010 2.12798 R21 2.11480 -0.00017 0.00000 0.00124 0.00124 2.11604 R22 2.12104 0.00060 0.00000 -0.00297 -0.00297 2.11807 R23 2.12793 0.00042 0.00000 -0.00245 -0.00245 2.12547 R24 2.67060 0.00141 0.00000 -0.00935 -0.00927 2.66133 R25 2.30434 -0.00146 0.00000 0.00043 0.00043 2.30476 R26 2.65339 -0.00021 0.00000 0.01485 0.01485 2.66824 R27 2.30491 -0.00286 0.00000 0.00004 0.00004 2.30495 A1 1.96970 0.00324 0.00000 0.00078 -0.00167 1.96803 A2 1.93026 -0.00145 0.00000 0.00082 0.00150 1.93177 A3 1.94111 -0.00078 0.00000 0.00410 0.00471 1.94581 A4 1.81094 0.00012 0.00000 0.00491 0.00535 1.81629 A5 1.91729 -0.00167 0.00000 -0.00823 -0.00711 1.91018 A6 1.88890 0.00051 0.00000 -0.00262 -0.00297 1.88593 A7 1.97089 0.00245 0.00000 0.00700 0.00430 1.97519 A8 1.93934 -0.00017 0.00000 0.01273 0.01374 1.95308 A9 1.93099 -0.00099 0.00000 -0.01276 -0.01232 1.91868 A10 1.91320 -0.00108 0.00000 0.00049 0.00076 1.91396 A11 1.82910 -0.00080 0.00000 -0.00738 -0.00611 1.82300 A12 1.87497 0.00048 0.00000 -0.00174 -0.00210 1.87287 A13 1.77473 0.00040 0.00000 0.00755 0.00719 1.78192 A14 1.80110 -0.00015 0.00000 0.00687 0.00729 1.80840 A15 1.07839 0.00003 0.00000 -0.04517 -0.04513 1.03325 A16 2.07665 -0.00136 0.00000 0.00363 0.00266 2.07931 A17 2.10675 0.00051 0.00000 0.00726 0.00720 2.11395 A18 2.09805 0.00082 0.00000 -0.01271 -0.01218 2.08587 A19 2.07884 0.00229 0.00000 0.02736 0.02719 2.10603 A20 1.84823 0.00179 0.00000 -0.04194 -0.04237 1.80586 A21 2.07799 -0.00046 0.00000 0.02141 0.01934 2.09733 A22 1.74324 -0.00167 0.00000 0.04906 0.04876 1.79201 A23 2.12403 -0.00184 0.00000 -0.04654 -0.04483 2.07920 A24 1.18010 -0.00081 0.00000 -0.05278 -0.05076 1.12935 A25 1.81836 -0.00102 0.00000 -0.02933 -0.02945 1.78891 A26 1.53461 0.00185 0.00000 0.01244 0.01226 1.54688 A27 1.43704 -0.00010 0.00000 0.00592 0.00481 1.44185 A28 1.88851 -0.00138 0.00000 -0.01863 -0.01864 1.86987 A29 2.28847 -0.00072 0.00000 -0.04845 -0.04875 2.23972 A30 2.10342 0.00209 0.00000 0.06909 0.06904 2.17246 A31 1.83150 0.00077 0.00000 0.00867 0.00801 1.83952 A32 1.54855 0.00002 0.00000 -0.02561 -0.02503 1.52352 A33 1.43001 -0.00022 0.00000 -0.01776 -0.01736 1.41265 A34 1.88095 -0.00023 0.00000 -0.00092 -0.00109 1.87986 A35 2.25864 0.00013 0.00000 0.00537 0.00528 2.26392 A36 2.13985 0.00005 0.00000 -0.00119 -0.00166 2.13819 A37 1.96010 -0.00257 0.00000 -0.00641 -0.00886 1.95124 A38 1.82279 0.00017 0.00000 0.01079 0.01162 1.83441 A39 1.91017 0.00104 0.00000 0.00462 0.00536 1.91553 A40 1.91768 0.00149 0.00000 0.00647 0.00731 1.92499 A41 1.95554 0.00067 0.00000 0.00098 0.00151 1.95705 A42 1.89188 -0.00079 0.00000 -0.01632 -0.01670 1.87518 A43 1.96495 -0.00424 0.00000 -0.01519 -0.01755 1.94740 A44 1.89983 0.00169 0.00000 0.01351 0.01445 1.91428 A45 1.82604 0.00087 0.00000 0.00326 0.00354 1.82958 A46 1.95547 0.00114 0.00000 -0.00786 -0.00701 1.94845 A47 1.93519 0.00130 0.00000 -0.00570 -0.00526 1.92993 A48 1.87590 -0.00063 0.00000 0.01429 0.01386 1.88976 A49 1.88465 0.00152 0.00000 0.01679 0.01665 1.90129 A50 2.38111 -0.00342 0.00000 -0.05805 -0.05827 2.32284 A51 2.01739 0.00190 0.00000 0.04154 0.04122 2.05861 A52 1.88842 -0.00369 0.00000 -0.01905 -0.01895 1.86947 A53 1.88215 0.00379 0.00000 0.02216 0.02206 1.90421 A54 2.32884 0.00258 0.00000 0.04458 0.04461 2.37345 A55 2.07212 -0.00637 0.00000 -0.06662 -0.06660 2.00552 D1 0.77688 0.00082 0.00000 -0.04976 -0.05106 0.72581 D2 -1.16516 0.00047 0.00000 -0.09607 -0.09605 -1.26121 D3 -2.43676 0.00057 0.00000 -0.01732 -0.01736 -2.45413 D4 -1.24300 -0.00039 0.00000 -0.05692 -0.05769 -1.30069 D5 3.09815 -0.00075 0.00000 -0.10323 -0.10268 2.99547 D6 1.82655 -0.00064 0.00000 -0.02448 -0.02399 1.80256 D7 2.94081 0.00045 0.00000 -0.05688 -0.05808 2.88273 D8 0.99878 0.00009 0.00000 -0.10319 -0.10307 0.89571 D9 -0.27283 0.00020 0.00000 -0.02444 -0.02439 -0.29721 D10 -0.05467 -0.00007 0.00000 0.11654 0.11633 0.06165 D11 2.12441 -0.00033 0.00000 0.10572 0.10553 2.22995 D12 -2.15768 0.00012 0.00000 0.12971 0.12993 -2.02775 D13 2.03538 -0.00006 0.00000 0.12102 0.12062 2.15600 D14 -2.06871 -0.00032 0.00000 0.11019 0.10982 -1.95889 D15 -0.06762 0.00014 0.00000 0.13418 0.13422 0.06660 D16 -2.23166 -0.00014 0.00000 0.11689 0.11679 -2.11487 D17 -0.05257 -0.00040 0.00000 0.10606 0.10600 0.05342 D18 1.94852 0.00006 0.00000 0.13005 0.13039 2.07891 D19 -0.67363 -0.00129 0.00000 -0.08240 -0.08339 -0.75702 D20 1.32531 0.00077 0.00000 -0.08780 -0.08810 1.23721 D21 2.54198 -0.00110 0.00000 -0.11875 -0.11946 2.42252 D22 -2.83172 -0.00155 0.00000 -0.09801 -0.09841 -2.93012 D23 -0.83277 0.00050 0.00000 -0.10341 -0.10312 -0.93589 D24 0.38390 -0.00137 0.00000 -0.13436 -0.13447 0.24942 D25 1.37026 -0.00139 0.00000 -0.09575 -0.09651 1.27375 D26 -2.91398 0.00066 0.00000 -0.10114 -0.10123 -3.01521 D27 -1.69731 -0.00120 0.00000 -0.13210 -0.13258 -1.82989 D28 -0.13349 -0.00106 0.00000 0.12005 0.11967 -0.01382 D29 1.94375 -0.00051 0.00000 0.13107 0.13089 2.07463 D30 -2.31695 -0.00086 0.00000 0.11992 0.12009 -2.19686 D31 2.03895 -0.00033 0.00000 0.14209 0.14144 2.18039 D32 -2.16700 0.00021 0.00000 0.15311 0.15266 -2.01434 D33 -0.14451 -0.00014 0.00000 0.14196 0.14186 -0.00265 D34 -2.23663 -0.00069 0.00000 0.13649 0.13622 -2.10040 D35 -0.15939 -0.00015 0.00000 0.14751 0.14744 -0.01195 D36 1.86310 -0.00050 0.00000 0.13636 0.13664 1.99975 D37 1.09468 -0.00047 0.00000 -0.00820 -0.00864 1.08604 D38 2.98412 -0.00147 0.00000 -0.02560 -0.02619 2.95793 D39 -1.18425 0.00034 0.00000 0.04167 0.04120 -1.14306 D40 -1.06654 0.00092 0.00000 -0.01819 -0.01771 -1.08426 D41 0.82290 -0.00008 0.00000 -0.03559 -0.03527 0.78763 D42 2.93771 0.00173 0.00000 0.03169 0.03212 2.96983 D43 -3.11612 -0.00008 0.00000 -0.00109 -0.00089 -3.11701 D44 -1.22668 -0.00109 0.00000 -0.01849 -0.01844 -1.24511 D45 0.88813 0.00072 0.00000 0.04879 0.04895 0.93708 D46 -1.08424 -0.00057 0.00000 -0.08827 -0.08811 -1.17235 D47 -3.10493 -0.00017 0.00000 -0.10184 -0.10174 3.07652 D48 1.07410 -0.00063 0.00000 -0.08629 -0.08661 0.98749 D49 0.87747 -0.00109 0.00000 -0.07301 -0.07291 0.80456 D50 -1.14321 -0.00070 0.00000 -0.08658 -0.08654 -1.22975 D51 3.03582 -0.00116 0.00000 -0.07103 -0.07142 2.96440 D52 -2.20094 -0.00079 0.00000 -0.03946 -0.03893 -2.23987 D53 2.06156 -0.00039 0.00000 -0.05303 -0.05256 2.00900 D54 -0.04260 -0.00085 0.00000 -0.03747 -0.03743 -0.08003 D55 1.17420 0.00007 0.00000 -0.04324 -0.04304 1.13116 D56 -0.97410 0.00017 0.00000 -0.04363 -0.04371 -1.01780 D57 -3.06996 -0.00070 0.00000 -0.05258 -0.05299 -3.12294 D58 -0.77310 0.00032 0.00000 -0.05902 -0.05832 -0.83142 D59 -2.92140 0.00042 0.00000 -0.05941 -0.05898 -2.98038 D60 1.26593 -0.00044 0.00000 -0.06836 -0.06826 1.19767 D61 2.30563 0.00001 0.00000 -0.09166 -0.09104 2.21460 D62 0.15734 0.00011 0.00000 -0.09206 -0.09170 0.06564 D63 -1.93852 -0.00076 0.00000 -0.10101 -0.10098 -2.03950 D64 1.07466 0.00144 0.00000 0.02605 0.02469 1.09936 D65 -0.81135 0.00163 0.00000 0.03345 0.03227 -0.77909 D66 -2.96153 0.00155 0.00000 0.02783 0.02643 -2.93510 D67 -1.09418 -0.00106 0.00000 -0.01023 -0.01009 -1.10427 D68 -2.98019 -0.00088 0.00000 -0.00283 -0.00252 -2.98271 D69 1.15281 -0.00095 0.00000 -0.00844 -0.00835 1.14446 D70 3.08873 0.00026 0.00000 0.05648 0.05758 -3.13687 D71 1.20272 0.00045 0.00000 0.06388 0.06515 1.26787 D72 -0.94746 0.00037 0.00000 0.05827 0.05931 -0.88815 D73 -0.01320 0.00119 0.00000 0.01991 0.01987 0.00667 D74 1.61897 0.00140 0.00000 -0.00531 -0.00502 1.61395 D75 -1.61524 0.00081 0.00000 0.03470 0.03474 -1.58050 D76 -1.62785 -0.00010 0.00000 0.02136 0.02101 -1.60684 D77 0.00432 0.00011 0.00000 -0.00386 -0.00388 0.00044 D78 3.05330 -0.00048 0.00000 0.03615 0.03588 3.08918 D79 1.59566 -0.00006 0.00000 -0.01183 -0.01087 1.58479 D80 -3.05536 0.00016 0.00000 -0.03704 -0.03576 -3.09112 D81 -0.00638 -0.00044 0.00000 0.00297 0.00400 -0.00238 D82 -1.83062 0.00056 0.00000 0.04519 0.04564 -1.78498 D83 1.32030 0.00016 0.00000 0.00223 0.00275 1.32305 D84 -0.01106 0.00003 0.00000 0.01753 0.01779 0.00673 D85 3.13987 -0.00037 0.00000 -0.02543 -0.02510 3.11477 D86 3.05893 -0.00014 0.00000 0.04056 0.04179 3.10072 D87 -0.07333 -0.00054 0.00000 -0.00239 -0.00110 -0.07443 D88 1.84141 0.00058 0.00000 -0.01053 -0.01101 1.83040 D89 -1.28611 0.00026 0.00000 -0.02046 -0.02099 -1.30710 D90 0.00385 -0.00021 0.00000 -0.01123 -0.01131 -0.00747 D91 -3.12367 -0.00054 0.00000 -0.02117 -0.02130 3.13822 D92 -3.05283 0.00032 0.00000 -0.04834 -0.04802 -3.10085 D93 0.10284 0.00000 0.00000 -0.05828 -0.05801 0.04483 D94 0.01337 -0.00019 0.00000 -0.02457 -0.02462 -0.01125 D95 -3.13535 0.00008 0.00000 0.00768 0.01025 -3.12510 D96 -0.01077 0.00025 0.00000 0.02222 0.02232 0.01155 D97 3.11917 0.00059 0.00000 0.03136 0.03084 -3.13317 Item Value Threshold Converged? Maximum Force 0.017638 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.288854 0.001800 NO RMS Displacement 0.063147 0.001200 NO Predicted change in Energy=-3.592975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094821 -0.480528 2.149647 2 6 0 3.290635 -0.918393 0.006361 3 6 0 2.523777 1.398574 0.535165 4 6 0 2.240310 -1.228268 0.937112 5 6 0 0.151439 0.732902 -0.653300 6 6 0 0.070723 -0.623680 -0.419196 7 6 0 3.472800 0.623917 -0.228904 8 6 0 2.307576 1.071561 1.940162 9 6 0 -0.560140 1.415525 0.466922 10 8 0 -1.047805 0.441486 1.359548 11 6 0 -0.684770 -0.819267 0.837654 12 8 0 -1.049075 -1.774730 1.502565 13 8 0 -0.751570 2.588561 0.740483 14 1 0 2.890953 -0.768120 2.892177 15 1 0 1.093706 -0.659732 2.625808 16 1 0 3.143568 -1.435023 -0.977059 17 1 0 4.282919 -1.259153 0.419183 18 1 0 1.901478 2.163739 0.056934 19 1 0 1.571234 -2.069233 0.725383 20 1 0 0.595437 1.245799 -1.504659 21 1 0 0.424884 -1.456244 -1.024516 22 1 0 4.523120 0.850132 0.108297 23 1 0 3.416235 0.848894 -1.324369 24 1 0 1.435757 1.632886 2.365740 25 1 0 3.219464 1.321867 2.549156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.493065 0.000000 3 C 2.514275 2.497206 0.000000 4 C 1.431966 1.437185 2.672492 0.000000 5 C 3.620173 3.607835 2.735609 3.277038 0.000000 6 C 3.273595 3.261256 3.319306 2.629108 1.378998 7 C 2.962454 1.570750 1.443793 2.511815 3.350139 8 C 1.580546 2.943791 1.458662 2.509949 3.389639 9 C 3.670885 4.526340 3.084719 3.879851 1.492386 10 O 3.369045 4.743674 3.788381 3.711904 2.361073 11 C 3.092280 4.062599 3.912172 2.955210 2.308986 12 O 3.460890 4.669585 4.875551 3.382073 3.518125 13 O 4.416672 5.401582 3.490863 4.853679 2.490287 14 H 1.126004 2.917235 3.222558 2.111244 4.725294 15 H 1.122976 3.428543 3.263819 2.118875 3.685084 16 H 3.433253 1.120558 3.271121 2.126658 3.709117 17 H 2.896297 1.127460 3.189285 2.107475 4.710374 18 H 3.377718 3.381103 1.096102 3.520686 2.369465 19 H 2.196965 2.190379 3.601278 1.095314 3.430531 20 H 4.310720 3.772399 2.811177 3.845628 1.088581 21 H 3.716991 3.092655 3.871427 2.682486 2.237171 22 H 3.440117 2.158030 2.116689 3.196545 4.439072 23 H 3.947440 2.215834 2.134595 3.288114 3.335067 24 H 2.224315 3.939069 2.142357 3.297649 3.402064 25 H 2.161726 3.389637 2.132140 3.171848 4.473855 6 7 8 9 10 6 C 0.000000 7 C 3.628614 0.000000 8 C 3.666595 2.502595 0.000000 9 C 2.311180 4.168384 3.242305 0.000000 10 O 2.355762 4.795032 3.463046 1.408315 0.000000 11 C 1.479424 4.528323 3.707409 2.268759 1.411972 12 O 2.504402 5.403596 4.422665 3.389594 2.220826 13 O 3.512765 4.758660 3.619239 1.219629 2.254092 14 H 4.351982 3.466620 2.151996 4.749759 4.396124 15 H 3.212452 3.931568 2.222828 3.420919 2.720692 16 H 3.226742 2.215257 3.935991 4.891642 5.152536 17 H 4.341578 2.149944 3.412855 5.532757 5.673894 18 H 3.368690 2.218516 2.214569 2.605278 3.655301 19 H 2.377229 3.432153 3.447095 4.093054 3.683102 20 H 2.224524 3.208349 3.850787 2.291571 3.398653 21 H 1.088579 3.774899 4.327082 3.382561 3.384369 22 H 4.719556 1.126077 2.883296 5.127164 5.724319 23 H 3.765669 1.119758 3.454832 4.397880 5.224657 24 H 3.835528 3.449600 1.120835 2.763396 2.932565 25 H 4.744559 2.875575 1.124752 4.316234 4.516617 11 12 13 14 15 11 C 0.000000 12 O 1.219728 0.000000 13 O 3.409867 4.439323 0.000000 14 H 4.124254 4.297453 5.400469 0.000000 15 H 2.527038 2.663908 4.184603 1.820109 0.000000 16 H 4.281181 4.882847 5.857583 3.934407 4.217068 17 H 5.004652 5.465317 6.344621 2.879996 3.924229 18 H 4.024490 5.129050 2.772431 4.196839 3.901743 19 H 2.581584 2.748957 5.204872 2.851236 2.413781 20 H 3.374886 4.568524 2.942465 5.353263 4.576032 21 H 2.259369 2.942810 4.567244 4.679262 3.795605 22 H 5.517333 6.315318 5.589647 3.610083 4.514248 23 H 4.927001 5.900335 4.965949 4.546417 4.824312 24 H 3.583955 4.304801 2.887763 2.856494 2.332537 25 H 4.770402 5.376309 4.543668 2.143275 2.907139 16 17 18 19 20 16 H 0.000000 17 H 1.810675 0.000000 18 H 3.944999 4.185531 0.000000 19 H 2.402658 2.846616 4.298131 0.000000 20 H 3.736059 4.855252 2.233143 4.112748 0.000000 21 H 2.719181 4.124020 4.056371 2.179913 2.749666 22 H 2.881509 2.145561 2.932782 4.197275 4.264372 23 H 2.326208 2.869665 2.435427 4.015093 2.854284 24 H 4.847988 4.501033 2.414391 4.051519 3.979442 25 H 4.476650 3.511322 2.942279 4.188361 4.829567 21 22 23 24 25 21 H 0.000000 22 H 4.837166 0.000000 23 H 3.788370 1.810450 0.000000 24 H 4.696639 3.903916 4.260732 0.000000 25 H 5.319653 2.807106 3.907252 1.819886 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.055160 0.804095 1.392810 2 6 0 -2.436834 0.777908 -0.682200 3 6 0 -1.422461 -1.348296 0.146261 4 6 0 -1.355841 1.322823 0.092410 5 6 0 0.786674 -0.705671 -1.333709 6 6 0 0.757757 0.673017 -1.329794 7 6 0 -2.491520 -0.791528 -0.648511 8 6 0 -1.137472 -0.773039 1.456054 9 6 0 1.636893 -1.130908 -0.183266 10 8 0 2.094763 0.015312 0.494884 11 6 0 1.579903 1.137123 -0.190771 12 8 0 1.900680 2.216898 0.277125 13 8 0 1.955409 -2.222051 0.258831 14 1 0 -1.819312 1.148385 2.144755 15 1 0 -0.043469 1.140107 1.745870 16 1 0 -2.409128 1.131477 -1.745155 17 1 0 -3.424328 1.103256 -0.246117 18 1 0 -0.767715 -2.131094 -0.253707 19 1 0 -0.784548 2.166646 -0.309212 20 1 0 0.332348 -1.388397 -2.049588 21 1 0 0.285457 1.360791 -2.029011 22 1 0 -3.489471 -1.040584 -0.190129 23 1 0 -2.492921 -1.192658 -1.693954 24 1 0 -0.189114 -1.183400 1.890210 25 1 0 -1.976248 -0.988942 2.173625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1602298 0.7543886 0.6122129 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.8921421157 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.008600 -0.002194 -0.005336 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.471317878311E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 0.000750091 0.006909846 0.007737590 2 6 0.006061683 -0.002150246 -0.002228062 3 6 -0.004813205 -0.003608331 0.011461968 4 6 -0.003928307 -0.009192788 -0.006209144 5 6 -0.000226045 -0.024941821 0.006227499 6 6 0.006870055 0.021171125 -0.006204414 7 6 -0.001507207 0.005328354 0.001645224 8 6 0.003742132 0.002737311 -0.013664004 9 6 0.004470014 0.003026956 -0.004067818 10 8 0.000428132 0.005673358 -0.003767824 11 6 -0.006660863 -0.002250895 0.007198399 12 8 0.000766265 -0.003404964 -0.001121471 13 8 -0.002536035 -0.001155818 0.002513454 14 1 -0.000114789 0.000365924 0.000455399 15 1 0.000696906 -0.000195964 0.000877413 16 1 -0.000379164 0.000031669 0.000018626 17 1 0.000423306 0.000656246 -0.000249730 18 1 0.001521510 0.000396234 0.000403386 19 1 -0.002353408 -0.000323664 0.000481820 20 1 -0.001586769 0.001447628 0.001017143 21 1 -0.000701739 0.000679557 -0.001594339 22 1 -0.000064149 -0.000400807 0.000167986 23 1 -0.000542308 -0.000114219 0.000096722 24 1 0.000244783 -0.000841569 -0.000503890 25 1 -0.000560890 0.000156880 -0.000691933 ------------------------------------------------------------------- Cartesian Forces: Max 0.024941821 RMS 0.005342253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016094385 RMS 0.002189064 Search for a saddle point. Step number 35 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03632 -0.00336 0.00256 0.00394 0.00937 Eigenvalues --- 0.01084 0.01441 0.01531 0.01791 0.02164 Eigenvalues --- 0.02356 0.02520 0.02995 0.03080 0.03553 Eigenvalues --- 0.03644 0.03704 0.03713 0.03806 0.03873 Eigenvalues --- 0.03957 0.04087 0.04185 0.04275 0.04541 Eigenvalues --- 0.04949 0.05249 0.05493 0.06458 0.06757 Eigenvalues --- 0.07171 0.07477 0.08015 0.08502 0.08637 Eigenvalues --- 0.09671 0.09843 0.11429 0.11683 0.12392 Eigenvalues --- 0.12547 0.13873 0.16850 0.21493 0.27816 Eigenvalues --- 0.28361 0.30705 0.33868 0.35186 0.36201 Eigenvalues --- 0.37403 0.37596 0.37733 0.37802 0.38073 Eigenvalues --- 0.38225 0.38345 0.39364 0.40354 0.41930 Eigenvalues --- 0.42991 0.43231 0.44914 0.49759 0.50421 Eigenvalues --- 0.67444 0.95098 1.29094 1.30647 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D54 D78 1 -0.60080 -0.59183 -0.13749 -0.12611 -0.12592 D6 A15 D63 D52 D9 1 -0.11854 0.11781 0.11370 -0.11160 -0.10659 RFO step: Lambda0=2.441978253D-05 Lambda=-4.84225816D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06316223 RMS(Int)= 0.00228043 Iteration 2 RMS(Cart)= 0.00270746 RMS(Int)= 0.00071202 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00071201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70602 0.00878 0.00000 0.03215 0.03207 2.73810 R2 2.98680 0.00010 0.00000 0.00337 0.00351 2.99031 R3 2.12784 0.00013 0.00000 -0.00252 -0.00252 2.12532 R4 2.12212 -0.00022 0.00000 0.00012 0.00012 2.12223 R5 2.71589 0.00405 0.00000 0.01246 0.01229 2.72817 R6 2.96829 0.00121 0.00000 0.00033 0.00028 2.96856 R7 2.11755 0.00002 0.00000 -0.00320 -0.00320 2.11435 R8 2.13059 0.00008 0.00000 -0.00011 -0.00011 2.13048 R9 5.16955 -0.00002 0.00000 0.07210 0.07216 5.24171 R10 2.72837 -0.00236 0.00000 -0.00683 -0.00669 2.72168 R11 2.75647 -0.01269 0.00000 -0.05509 -0.05490 2.70157 R12 2.07133 -0.00076 0.00000 0.00271 0.00271 2.07404 R13 4.96829 0.00034 0.00000 0.02359 0.02348 4.99178 R14 2.06984 0.00159 0.00000 -0.00277 -0.00277 2.06708 R15 2.60593 -0.01609 0.00000 -0.07602 -0.07633 2.52960 R16 2.82020 -0.00061 0.00000 0.00154 0.00155 2.82175 R17 2.05712 -0.00076 0.00000 0.00488 0.00488 2.06200 R18 2.79571 0.00648 0.00000 0.05349 0.05335 2.84906 R19 2.05712 0.00014 0.00000 0.00347 0.00347 2.06059 R20 2.12798 -0.00009 0.00000 0.00023 0.00023 2.12821 R21 2.11604 -0.00009 0.00000 0.00207 0.00207 2.11810 R22 2.11807 -0.00080 0.00000 -0.00042 -0.00042 2.11766 R23 2.12547 -0.00079 0.00000 0.00042 0.00042 2.12590 R24 2.66133 -0.00352 0.00000 0.00832 0.00854 2.66987 R25 2.30476 -0.00015 0.00000 -0.00246 -0.00246 2.30231 R26 2.66824 0.00076 0.00000 -0.00890 -0.00878 2.65946 R27 2.30495 0.00183 0.00000 -0.00233 -0.00233 2.30262 A1 1.96803 -0.00283 0.00000 -0.00430 -0.00628 1.96175 A2 1.93177 0.00104 0.00000 0.00883 0.00933 1.94109 A3 1.94581 0.00113 0.00000 -0.00682 -0.00623 1.93958 A4 1.81629 0.00148 0.00000 -0.00483 -0.00401 1.81228 A5 1.91018 0.00008 0.00000 0.00739 0.00784 1.91802 A6 1.88593 -0.00084 0.00000 0.00020 -0.00008 1.88585 A7 1.97519 -0.00300 0.00000 -0.01150 -0.01491 1.96029 A8 1.95308 0.00027 0.00000 0.00293 0.00401 1.95709 A9 1.91868 0.00172 0.00000 -0.00013 0.00052 1.91919 A10 1.91396 0.00091 0.00000 0.00264 0.00431 1.91827 A11 1.82300 0.00060 0.00000 -0.00345 -0.00304 1.81996 A12 1.87287 -0.00034 0.00000 0.01025 0.00975 1.88263 A13 1.78192 -0.00091 0.00000 -0.01950 -0.01982 1.76209 A14 1.80840 0.00035 0.00000 0.00701 0.00748 1.81588 A15 1.03325 0.00106 0.00000 -0.01514 -0.01530 1.01795 A16 2.07931 0.00130 0.00000 0.00611 0.00514 2.08445 A17 2.11395 -0.00149 0.00000 -0.01605 -0.01573 2.09822 A18 2.08587 0.00029 0.00000 0.00743 0.00765 2.09352 A19 2.10603 -0.00180 0.00000 -0.02655 -0.02714 2.07890 A20 1.80586 -0.00101 0.00000 -0.04749 -0.04644 1.75943 A21 2.09733 0.00089 0.00000 -0.00554 -0.00725 2.09008 A22 1.79201 0.00044 0.00000 0.06409 0.06342 1.85543 A23 2.07920 0.00092 0.00000 0.03361 0.03498 2.11417 A24 1.12935 0.00093 0.00000 -0.04650 -0.04697 1.08238 A25 1.78891 0.00237 0.00000 -0.00463 -0.00488 1.78403 A26 1.54688 -0.00117 0.00000 0.02416 0.02447 1.57135 A27 1.44185 -0.00092 0.00000 -0.02925 -0.02872 1.41313 A28 1.86987 0.00298 0.00000 0.02455 0.02485 1.89472 A29 2.23972 0.00024 0.00000 0.02559 0.02489 2.26461 A30 2.17246 -0.00325 0.00000 -0.04982 -0.04945 2.12301 A31 1.83952 0.00073 0.00000 0.01726 0.01674 1.85626 A32 1.52352 0.00079 0.00000 0.03644 0.03635 1.55987 A33 1.41265 -0.00044 0.00000 -0.02381 -0.02335 1.38929 A34 1.87986 0.00105 0.00000 0.00566 0.00544 1.88530 A35 2.26392 -0.00040 0.00000 0.00317 0.00272 2.26664 A36 2.13819 -0.00071 0.00000 -0.01023 -0.00994 2.12825 A37 1.95124 0.00197 0.00000 0.01494 0.01151 1.96275 A38 1.83441 -0.00002 0.00000 -0.00284 -0.00240 1.83201 A39 1.91553 -0.00146 0.00000 -0.00030 0.00135 1.91688 A40 1.92499 -0.00060 0.00000 0.00636 0.00726 1.93225 A41 1.95705 -0.00044 0.00000 -0.00952 -0.00860 1.94845 A42 1.87518 0.00051 0.00000 -0.00907 -0.00957 1.86561 A43 1.94740 0.00310 0.00000 0.00704 0.00523 1.95263 A44 1.91428 -0.00189 0.00000 -0.01424 -0.01382 1.90046 A45 1.82958 -0.00003 0.00000 -0.00505 -0.00437 1.82521 A46 1.94845 -0.00069 0.00000 0.01151 0.01211 1.96056 A47 1.92993 -0.00113 0.00000 -0.00043 -0.00001 1.92992 A48 1.88976 0.00060 0.00000 -0.00021 -0.00058 1.88918 A49 1.90129 -0.00003 0.00000 -0.01872 -0.01904 1.88225 A50 2.32284 0.00422 0.00000 0.07485 0.07438 2.39722 A51 2.05861 -0.00415 0.00000 -0.05467 -0.05507 2.00354 A52 1.86947 -0.00084 0.00000 0.01387 0.01412 1.88360 A53 1.90421 -0.00316 0.00000 -0.02552 -0.02573 1.87847 A54 2.37345 -0.00208 0.00000 -0.02467 -0.02460 2.34885 A55 2.00552 0.00525 0.00000 0.05023 0.05030 2.05582 D1 0.72581 0.00092 0.00000 -0.03400 -0.03352 0.69229 D2 -1.26121 0.00206 0.00000 -0.06600 -0.06568 -1.32689 D3 -2.45413 0.00149 0.00000 0.01313 0.01328 -2.44084 D4 -1.30069 0.00016 0.00000 -0.03102 -0.03060 -1.33129 D5 2.99547 0.00130 0.00000 -0.06302 -0.06277 2.93271 D6 1.80256 0.00073 0.00000 0.01611 0.01620 1.81876 D7 2.88273 -0.00023 0.00000 -0.03270 -0.03262 2.85011 D8 0.89571 0.00091 0.00000 -0.06470 -0.06478 0.83093 D9 -0.29721 0.00034 0.00000 0.01443 0.01419 -0.28303 D10 0.06165 -0.00037 0.00000 0.09392 0.09383 0.15549 D11 2.22995 -0.00045 0.00000 0.10336 0.10302 2.33297 D12 -2.02775 -0.00065 0.00000 0.09377 0.09374 -1.93401 D13 2.15600 0.00031 0.00000 0.09926 0.09924 2.25524 D14 -1.95889 0.00024 0.00000 0.10870 0.10843 -1.85046 D15 0.06660 0.00004 0.00000 0.09911 0.09915 0.16575 D16 -2.11487 0.00013 0.00000 0.10032 0.10057 -2.01430 D17 0.05342 0.00006 0.00000 0.10976 0.10975 0.16318 D18 2.07891 -0.00014 0.00000 0.10016 0.10047 2.17939 D19 -0.75702 0.00023 0.00000 -0.09034 -0.08895 -0.84597 D20 1.23721 -0.00165 0.00000 -0.11617 -0.11550 1.12171 D21 2.42252 -0.00034 0.00000 -0.13615 -0.13548 2.28704 D22 -2.93012 0.00115 0.00000 -0.08721 -0.08626 -3.01638 D23 -0.93589 -0.00073 0.00000 -0.11303 -0.11280 -1.04870 D24 0.24942 0.00058 0.00000 -0.13302 -0.13279 0.11664 D25 1.27375 0.00026 0.00000 -0.10183 -0.10146 1.17229 D26 -3.01521 -0.00162 0.00000 -0.12766 -0.12801 3.13997 D27 -1.82989 -0.00031 0.00000 -0.14764 -0.14799 -1.97788 D28 -0.01382 0.00077 0.00000 0.14895 0.14875 0.13492 D29 2.07463 0.00110 0.00000 0.16291 0.16230 2.23693 D30 -2.19686 0.00100 0.00000 0.15076 0.15058 -2.04628 D31 2.18039 -0.00041 0.00000 0.14628 0.14627 2.32666 D32 -2.01434 -0.00008 0.00000 0.16025 0.15982 -1.85451 D33 -0.00265 -0.00018 0.00000 0.14809 0.14810 0.14546 D34 -2.10040 -0.00009 0.00000 0.15751 0.15790 -1.94250 D35 -0.01195 0.00024 0.00000 0.17147 0.17145 0.15951 D36 1.99975 0.00014 0.00000 0.15931 0.15973 2.15948 D37 1.08604 0.00070 0.00000 0.00049 -0.00072 1.08532 D38 2.95793 0.00360 0.00000 0.03088 0.03003 2.98796 D39 -1.14306 0.00061 0.00000 -0.02043 -0.02151 -1.16457 D40 -1.08426 -0.00049 0.00000 -0.00072 -0.00086 -1.08511 D41 0.78763 0.00240 0.00000 0.02967 0.02989 0.81752 D42 2.96983 -0.00059 0.00000 -0.02164 -0.02165 2.94818 D43 -3.11701 -0.00062 0.00000 -0.00595 -0.00609 -3.12310 D44 -1.24511 0.00228 0.00000 0.02445 0.02465 -1.22047 D45 0.93708 -0.00071 0.00000 -0.02687 -0.02689 0.91020 D46 -1.17235 0.00130 0.00000 -0.07592 -0.07660 -1.24895 D47 3.07652 0.00049 0.00000 -0.08558 -0.08546 2.99106 D48 0.98749 0.00054 0.00000 -0.07218 -0.07263 0.91486 D49 0.80456 0.00171 0.00000 -0.07797 -0.07880 0.72576 D50 -1.22975 0.00090 0.00000 -0.08764 -0.08767 -1.31742 D51 2.96440 0.00095 0.00000 -0.07423 -0.07484 2.88956 D52 -2.23987 0.00045 0.00000 -0.04845 -0.04912 -2.28899 D53 2.00900 -0.00036 0.00000 -0.05811 -0.05799 1.95101 D54 -0.08003 -0.00030 0.00000 -0.04471 -0.04516 -0.12519 D55 1.13116 -0.00151 0.00000 -0.06228 -0.06269 1.06846 D56 -1.01780 -0.00082 0.00000 -0.05732 -0.05743 -1.07524 D57 -3.12294 -0.00035 0.00000 -0.06448 -0.06490 3.09534 D58 -0.83142 -0.00126 0.00000 -0.04592 -0.04576 -0.87718 D59 -2.98038 -0.00056 0.00000 -0.04096 -0.04050 -3.02088 D60 1.19767 -0.00009 0.00000 -0.04812 -0.04797 1.14970 D61 2.21460 -0.00013 0.00000 -0.07629 -0.07668 2.13792 D62 0.06564 0.00057 0.00000 -0.07133 -0.07142 -0.00578 D63 -2.03950 0.00104 0.00000 -0.07849 -0.07889 -2.11839 D64 1.09936 -0.00172 0.00000 0.00062 0.00012 1.09947 D65 -0.77909 -0.00305 0.00000 -0.01589 -0.01712 -0.79621 D66 -2.93510 -0.00222 0.00000 -0.00116 -0.00222 -2.93732 D67 -1.10427 0.00056 0.00000 0.02245 0.02410 -1.08017 D68 -2.98271 -0.00077 0.00000 0.00594 0.00686 -2.97585 D69 1.14446 0.00005 0.00000 0.02068 0.02177 1.16623 D70 -3.13687 -0.00029 0.00000 0.01268 0.01402 -3.12285 D71 1.26787 -0.00163 0.00000 -0.00383 -0.00322 1.26465 D72 -0.88815 -0.00080 0.00000 0.01090 0.01169 -0.87646 D73 0.00667 -0.00084 0.00000 -0.00196 -0.00156 0.00512 D74 1.61395 0.00057 0.00000 0.04502 0.04556 1.65951 D75 -1.58050 -0.00075 0.00000 0.01442 0.01481 -1.56569 D76 -1.60684 -0.00104 0.00000 -0.03217 -0.03221 -1.63904 D77 0.00044 0.00037 0.00000 0.01481 0.01491 0.01535 D78 3.08918 -0.00095 0.00000 -0.01580 -0.01583 3.07334 D79 1.58479 -0.00009 0.00000 -0.03767 -0.03774 1.54705 D80 -3.09112 0.00131 0.00000 0.00930 0.00937 -3.08175 D81 -0.00238 0.00000 0.00000 -0.02130 -0.02137 -0.02375 D82 -1.78498 -0.00251 0.00000 -0.00933 -0.00976 -1.79474 D83 1.32305 -0.00109 0.00000 0.04492 0.04537 1.36842 D84 0.00673 -0.00026 0.00000 -0.00557 -0.00536 0.00138 D85 3.11477 0.00116 0.00000 0.04868 0.04977 -3.11865 D86 3.10072 -0.00104 0.00000 0.00226 0.00207 3.10279 D87 -0.07443 0.00038 0.00000 0.05651 0.05720 -0.01724 D88 1.83040 0.00072 0.00000 0.01044 0.01015 1.84055 D89 -1.30710 0.00039 0.00000 -0.00453 -0.00440 -1.31150 D90 -0.00747 -0.00034 0.00000 -0.01949 -0.01971 -0.02718 D91 3.13822 -0.00067 0.00000 -0.03447 -0.03426 3.10395 D92 -3.10085 0.00085 0.00000 0.00798 0.00767 -3.09318 D93 0.04483 0.00052 0.00000 -0.00700 -0.00688 0.03796 D94 -0.01125 0.00005 0.00000 -0.00666 -0.00741 -0.01866 D95 -3.12510 -0.00130 0.00000 -0.05424 -0.05125 3.10683 D96 0.01155 0.00016 0.00000 0.01568 0.01601 0.02757 D97 -3.13317 0.00039 0.00000 0.02700 0.02757 -3.10560 Item Value Threshold Converged? Maximum Force 0.016094 0.000450 NO RMS Force 0.002189 0.000300 NO Maximum Displacement 0.331828 0.001800 NO RMS Displacement 0.062978 0.001200 NO Predicted change in Energy=-3.863302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075458 -0.476951 2.131813 2 6 0 3.362763 -0.925443 0.043567 3 6 0 2.553351 1.390565 0.545093 4 6 0 2.256130 -1.242348 0.914870 5 6 0 0.130403 0.722532 -0.628361 6 6 0 0.062470 -0.595917 -0.407132 7 6 0 3.467191 0.613799 -0.252311 8 6 0 2.372329 1.063531 1.924970 9 6 0 -0.596440 1.426742 0.469572 10 8 0 -1.097405 0.446687 1.355361 11 6 0 -0.740321 -0.817176 0.849689 12 8 0 -1.119148 -1.801151 1.460436 13 8 0 -0.869614 2.575198 0.770823 14 1 0 2.812243 -0.789098 2.922124 15 1 0 1.040971 -0.614438 2.546717 16 1 0 3.319164 -1.496124 -0.917830 17 1 0 4.337099 -1.177619 0.551612 18 1 0 1.913709 2.147127 0.072802 19 1 0 1.551966 -2.041809 0.666828 20 1 0 0.578840 1.268319 -1.460021 21 1 0 0.421657 -1.426242 -1.015863 22 1 0 4.533845 0.884305 -0.012734 23 1 0 3.321882 0.801113 -1.347804 24 1 0 1.549507 1.658413 2.399161 25 1 0 3.319423 1.249453 2.502912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.493806 0.000000 3 C 2.496734 2.504111 0.000000 4 C 1.448939 1.443688 2.675315 0.000000 5 C 3.583372 3.689913 2.773795 3.280401 0.000000 6 C 3.242300 3.347185 3.325256 2.641535 1.338605 7 C 2.968282 1.570896 1.440251 2.504848 3.359671 8 C 1.582404 2.911470 1.429609 2.520096 3.414969 9 C 3.677789 4.624883 3.150904 3.931856 1.493208 10 O 3.394561 4.847333 3.856872 3.780618 2.349204 11 C 3.112588 4.182923 3.976830 3.027166 2.305102 12 O 3.522749 4.781412 4.950975 3.464449 3.506199 13 O 4.454363 5.540433 3.629187 4.936059 2.527869 14 H 1.124669 2.933897 3.235465 2.131611 4.699281 15 H 1.123037 3.428294 3.211516 2.129274 3.563389 16 H 3.447584 1.118866 3.325595 2.133831 3.895436 17 H 2.846575 1.127401 3.126878 2.113428 4.764367 18 H 3.339382 3.397249 1.097536 3.509256 2.387735 19 H 2.206582 2.216689 3.577539 1.093851 3.367482 20 H 4.264634 3.850142 2.816756 3.841466 1.091163 21 H 3.680227 3.165958 3.862007 2.669614 2.202774 22 H 3.534935 2.156338 2.118921 3.251321 4.449210 23 H 3.910851 2.217788 2.126300 3.229746 3.272508 24 H 2.215374 3.938659 2.125327 3.334194 3.472120 25 H 2.160008 3.283357 2.107092 3.140310 4.500263 6 7 8 9 10 6 C 0.000000 7 C 3.616560 0.000000 8 C 3.678032 2.478212 0.000000 9 C 2.300852 4.206553 3.326214 0.000000 10 O 2.353447 4.842321 3.569875 1.412833 0.000000 11 C 1.507656 4.578783 3.792345 2.280430 1.407325 12 O 2.517265 5.458937 4.540111 3.416772 2.250397 13 O 3.508892 4.868446 3.758642 1.218329 2.219039 14 H 4.322328 3.531871 2.149436 4.748061 4.389449 15 H 3.111756 3.902521 2.230396 3.340967 2.667952 16 H 3.417198 2.217341 3.940792 5.079368 5.333666 17 H 4.419278 2.147605 3.281644 5.579357 5.728718 18 H 3.343906 2.206830 2.194320 2.641444 3.688260 19 H 2.337219 3.400758 3.449501 4.084777 3.699440 20 H 2.202405 3.198364 3.836236 2.264886 3.378055 21 H 1.090416 3.744337 4.318864 3.373804 3.382027 22 H 4.726500 1.126198 2.908431 5.181378 5.811555 23 H 3.668831 1.120851 3.417831 4.364345 5.192573 24 H 3.894683 3.434972 1.120615 2.895181 3.092563 25 H 4.741465 2.831456 1.124976 4.415868 4.633539 11 12 13 14 15 11 C 0.000000 12 O 1.218494 0.000000 13 O 3.395753 4.437371 0.000000 14 H 4.112966 4.314698 5.431635 0.000000 15 H 2.468604 2.693400 4.120426 1.819023 0.000000 16 H 4.479343 5.044582 6.080548 3.937270 4.239177 17 H 5.098917 5.566451 6.421958 2.845252 3.893851 18 H 4.053951 5.168428 2.901269 4.188964 3.808959 19 H 2.605329 2.796888 5.214558 2.871227 2.415054 20 H 3.379976 4.564415 2.963548 5.331440 4.451100 21 H 2.280665 2.940526 4.568495 4.650655 3.706015 22 H 5.608533 6.429482 5.715807 3.791778 4.582269 23 H 4.893805 5.863509 5.020417 4.584844 4.730078 24 H 3.711161 4.468949 3.056816 2.803267 2.333717 25 H 4.846197 5.485786 4.722898 2.142116 2.944037 16 17 18 19 20 16 H 0.000000 17 H 1.815736 0.000000 18 H 4.028639 4.141982 0.000000 19 H 2.435550 2.918401 4.246282 0.000000 20 H 3.930075 4.914650 2.214435 4.053074 0.000000 21 H 2.900007 4.224864 4.022484 2.118483 2.735442 22 H 2.821541 2.146794 2.909837 4.232677 4.228968 23 H 2.337131 2.924693 2.410980 3.908139 2.784807 24 H 4.907669 4.384881 2.404876 4.085661 3.998456 25 H 4.386305 3.276266 2.947420 4.162633 4.818298 21 22 23 24 25 21 H 0.000000 22 H 4.822343 0.000000 23 H 3.671866 1.805046 0.000000 24 H 4.738093 3.914429 4.232732 0.000000 25 H 5.285657 2.817203 3.876730 1.819509 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.056229 0.774508 1.384369 2 6 0 -2.521275 0.785692 -0.633696 3 6 0 -1.465151 -1.349734 0.137750 4 6 0 -1.391716 1.324079 0.086353 5 6 0 0.797362 -0.674993 -1.318168 6 6 0 0.756279 0.662880 -1.301681 7 6 0 -2.500859 -0.784136 -0.687919 8 6 0 -1.220669 -0.798547 1.433977 9 6 0 1.661315 -1.137870 -0.191669 10 8 0 2.128049 0.005748 0.494185 11 6 0 1.619712 1.141993 -0.162401 12 8 0 1.945755 2.236693 0.261931 13 8 0 2.061338 -2.199164 0.253261 14 1 0 -1.762659 1.143927 2.177696 15 1 0 -0.013029 1.059437 1.687288 16 1 0 -2.598061 1.201730 -1.669493 17 1 0 -3.477518 1.032677 -0.089977 18 1 0 -0.791464 -2.115241 -0.268122 19 1 0 -0.784610 2.130507 -0.335076 20 1 0 0.345748 -1.378374 -2.019550 21 1 0 0.279453 1.356156 -1.995233 22 1 0 -3.518255 -1.100993 -0.323463 23 1 0 -2.414697 -1.126748 -1.751639 24 1 0 -0.314793 -1.242791 1.921637 25 1 0 -2.103869 -0.969737 2.109419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1717264 0.7290842 0.5937162 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.0556994620 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004396 0.000674 -0.001882 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.492113785702E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 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 0.001333959 -0.005378305 -0.004891968 2 6 -0.001745781 -0.005932553 0.004822298 3 6 -0.002856114 0.002752803 -0.008576236 4 6 0.002617613 0.002889433 0.006298733 5 6 0.003177413 0.027300694 -0.004334991 6 6 -0.006300372 -0.025224124 0.007896775 7 6 0.002346514 0.005681685 -0.004319733 8 6 0.000070256 0.000553896 0.008494450 9 6 -0.003875607 -0.002316909 0.002780501 10 8 -0.002276778 -0.005090186 0.002386384 11 6 0.003202630 0.002436993 -0.007525953 12 8 0.000455036 0.002183131 -0.000051584 13 8 0.003479257 0.001522464 -0.003801386 14 1 -0.000040807 0.000107720 -0.000457138 15 1 0.001435046 0.000129472 0.000790562 16 1 -0.000171707 0.000566046 -0.000341459 17 1 -0.000256791 0.000092943 -0.000438173 18 1 0.000882185 0.000037339 0.000247170 19 1 0.000019219 -0.000420114 -0.000258659 20 1 -0.000340044 -0.000028047 -0.000028267 21 1 -0.000719821 -0.000055662 -0.000393533 22 1 -0.000026390 -0.000994470 0.000718089 23 1 -0.000481148 -0.000272272 -0.000096983 24 1 -0.000038126 -0.000229657 0.000272354 25 1 0.000110357 -0.000312319 0.000808746 ------------------------------------------------------------------- Cartesian Forces: Max 0.027300694 RMS 0.005268242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020848062 RMS 0.002236871 Search for a saddle point. Step number 36 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03658 -0.00335 0.00253 0.00394 0.00937 Eigenvalues --- 0.01082 0.01460 0.01540 0.01783 0.02159 Eigenvalues --- 0.02364 0.02505 0.03012 0.03090 0.03556 Eigenvalues --- 0.03661 0.03700 0.03708 0.03804 0.03872 Eigenvalues --- 0.03957 0.04085 0.04189 0.04244 0.04530 Eigenvalues --- 0.04910 0.05275 0.05512 0.06451 0.06751 Eigenvalues --- 0.07171 0.07466 0.08000 0.08479 0.08639 Eigenvalues --- 0.09671 0.09808 0.11566 0.11820 0.12493 Eigenvalues --- 0.12703 0.14020 0.16859 0.21868 0.27837 Eigenvalues --- 0.28337 0.30733 0.34007 0.35266 0.36238 Eigenvalues --- 0.37449 0.37656 0.37757 0.37803 0.38073 Eigenvalues --- 0.38266 0.38346 0.39365 0.40357 0.42143 Eigenvalues --- 0.43070 0.43273 0.44916 0.49687 0.50474 Eigenvalues --- 0.67617 0.95250 1.29096 1.30656 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D78 D63 1 -0.60354 -0.59238 -0.13034 -0.12513 0.12076 A15 D54 D6 D27 D9 1 0.11967 -0.11949 -0.11796 0.10851 -0.10594 RFO step: Lambda0=1.031974078D-04 Lambda=-4.68517642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06835576 RMS(Int)= 0.00296113 Iteration 2 RMS(Cart)= 0.00371603 RMS(Int)= 0.00076136 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00076134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73810 -0.00444 0.00000 -0.01276 -0.01312 2.72498 R2 2.99031 0.00266 0.00000 0.00249 0.00160 2.99191 R3 2.12532 -0.00038 0.00000 0.00116 0.00116 2.12648 R4 2.12223 -0.00105 0.00000 -0.00115 -0.00115 2.12108 R5 2.72817 -0.00158 0.00000 -0.00866 -0.00828 2.71989 R6 2.96856 0.00622 0.00000 -0.00446 -0.00363 2.96493 R7 2.11435 0.00001 0.00000 -0.00053 -0.00053 2.11382 R8 2.13048 -0.00044 0.00000 0.00094 0.00094 2.13142 R9 5.24171 -0.00015 0.00000 -0.09247 -0.09269 5.14902 R10 2.72168 0.00165 0.00000 0.01420 0.01457 2.73625 R11 2.70157 0.00888 0.00000 0.03619 0.03588 2.73745 R12 2.07404 -0.00059 0.00000 -0.00233 -0.00233 2.07171 R13 4.99178 0.00385 0.00000 0.07169 0.07192 5.06369 R14 2.06708 0.00035 0.00000 0.00062 0.00062 2.06769 R15 2.52960 0.02085 0.00000 0.07611 0.07560 2.60520 R16 2.82175 -0.00197 0.00000 -0.00626 -0.00633 2.81543 R17 2.06200 -0.00013 0.00000 -0.00356 -0.00356 2.05844 R18 2.84906 -0.00702 0.00000 -0.04885 -0.04908 2.79998 R19 2.06059 0.00002 0.00000 -0.00334 -0.00334 2.05725 R20 2.12821 -0.00011 0.00000 -0.00082 -0.00082 2.12739 R21 2.11810 0.00011 0.00000 -0.00129 -0.00129 2.11681 R22 2.11766 0.00002 0.00000 -0.00200 -0.00200 2.11565 R23 2.12590 0.00046 0.00000 -0.00118 -0.00118 2.12472 R24 2.66987 0.00424 0.00000 0.00119 0.00165 2.67152 R25 2.30231 -0.00028 0.00000 0.00128 0.00128 2.30359 R26 2.65946 0.00052 0.00000 0.01203 0.01237 2.67183 R27 2.30262 -0.00193 0.00000 0.00187 0.00187 2.30449 A1 1.96175 0.00235 0.00000 -0.00612 -0.00784 1.95392 A2 1.94109 -0.00083 0.00000 -0.00751 -0.00704 1.93405 A3 1.93958 -0.00007 0.00000 0.01816 0.01855 1.95813 A4 1.81228 -0.00072 0.00000 -0.00328 -0.00311 1.80916 A5 1.91802 -0.00095 0.00000 0.00201 0.00283 1.92085 A6 1.88585 0.00010 0.00000 -0.00486 -0.00506 1.88078 A7 1.96029 0.00220 0.00000 0.00693 0.00264 1.96292 A8 1.95709 -0.00023 0.00000 0.01453 0.01572 1.97281 A9 1.91919 -0.00060 0.00000 -0.01211 -0.01092 1.90828 A10 1.91827 -0.00112 0.00000 -0.01287 -0.01144 1.90683 A11 1.81996 -0.00072 0.00000 0.00013 0.00137 1.82134 A12 1.88263 0.00038 0.00000 0.00199 0.00137 1.88399 A13 1.76209 -0.00017 0.00000 -0.01774 -0.01869 1.74340 A14 1.81588 0.00207 0.00000 0.02826 0.02899 1.84487 A15 1.01795 -0.00082 0.00000 0.00402 0.00468 1.02263 A16 2.08445 -0.00230 0.00000 -0.00959 -0.01034 2.07411 A17 2.09822 0.00074 0.00000 0.00970 0.01031 2.10853 A18 2.09352 0.00157 0.00000 0.00119 0.00123 2.09475 A19 2.07890 -0.00066 0.00000 -0.02045 -0.02113 2.05776 A20 1.75943 0.00281 0.00000 -0.01395 -0.01267 1.74676 A21 2.09008 0.00093 0.00000 0.02129 0.02100 2.11109 A22 1.85543 -0.00165 0.00000 0.02071 0.01909 1.87451 A23 2.11417 -0.00026 0.00000 -0.00104 -0.00041 2.11377 A24 1.08238 -0.00047 0.00000 -0.02043 -0.01987 1.06251 A25 1.78403 -0.00109 0.00000 0.00717 0.00630 1.79033 A26 1.57135 0.00231 0.00000 0.05683 0.05750 1.62885 A27 1.41313 -0.00038 0.00000 -0.03022 -0.02986 1.38327 A28 1.89472 -0.00272 0.00000 -0.01203 -0.01219 1.88252 A29 2.26461 0.00131 0.00000 0.00353 0.00271 2.26733 A30 2.12301 0.00140 0.00000 0.00743 0.00807 2.13108 A31 1.85626 -0.00159 0.00000 -0.01681 -0.01760 1.83866 A32 1.55987 0.00183 0.00000 0.03421 0.03465 1.59452 A33 1.38929 0.00053 0.00000 0.00513 0.00507 1.39436 A34 1.88530 -0.00191 0.00000 -0.01257 -0.01209 1.87321 A35 2.26664 0.00079 0.00000 -0.01619 -0.01690 2.24973 A36 2.12825 0.00108 0.00000 0.02752 0.02761 2.15585 A37 1.96275 -0.00132 0.00000 -0.00812 -0.01194 1.95082 A38 1.83201 -0.00111 0.00000 -0.01394 -0.01223 1.81977 A39 1.91688 0.00122 0.00000 0.01313 0.01390 1.93079 A40 1.93225 0.00095 0.00000 0.00704 0.00770 1.93994 A41 1.94845 0.00007 0.00000 -0.00344 -0.00207 1.94638 A42 1.86561 0.00021 0.00000 0.00560 0.00504 1.87066 A43 1.95263 -0.00070 0.00000 0.00364 0.00234 1.95497 A44 1.90046 0.00031 0.00000 -0.00553 -0.00488 1.89558 A45 1.82521 -0.00047 0.00000 -0.00175 -0.00161 1.82360 A46 1.96056 0.00048 0.00000 -0.00356 -0.00308 1.95748 A47 1.92992 0.00055 0.00000 0.00701 0.00719 1.93712 A48 1.88918 -0.00022 0.00000 0.00015 -0.00004 1.88914 A49 1.88225 0.00037 0.00000 0.00970 0.00939 1.89164 A50 2.39722 -0.00624 0.00000 -0.06901 -0.06896 2.32827 A51 2.00354 0.00587 0.00000 0.05968 0.05972 2.06327 A52 1.88360 0.00109 0.00000 -0.01156 -0.01129 1.87230 A53 1.87847 0.00318 0.00000 0.02582 0.02527 1.90374 A54 2.34885 -0.00038 0.00000 -0.00363 -0.00338 2.34547 A55 2.05582 -0.00280 0.00000 -0.02210 -0.02185 2.03397 D1 0.69229 0.00004 0.00000 -0.02521 -0.02622 0.66607 D2 -1.32689 0.00041 0.00000 -0.03120 -0.03104 -1.35794 D3 -2.44084 -0.00051 0.00000 0.00141 0.00114 -2.43970 D4 -1.33129 0.00000 0.00000 -0.01237 -0.01300 -1.34429 D5 2.93271 0.00036 0.00000 -0.01836 -0.01783 2.91488 D6 1.81876 -0.00056 0.00000 0.01425 0.01436 1.83312 D7 2.85011 0.00048 0.00000 -0.01343 -0.01432 2.83579 D8 0.83093 0.00085 0.00000 -0.01942 -0.01915 0.81178 D9 -0.28303 -0.00008 0.00000 0.01318 0.01304 -0.26998 D10 0.15549 0.00013 0.00000 0.08497 0.08468 0.24016 D11 2.33297 0.00048 0.00000 0.07892 0.07882 2.41179 D12 -1.93401 0.00013 0.00000 0.07571 0.07578 -1.85823 D13 2.25524 -0.00008 0.00000 0.07068 0.07030 2.32555 D14 -1.85046 0.00027 0.00000 0.06463 0.06445 -1.78601 D15 0.16575 -0.00008 0.00000 0.06141 0.06140 0.22715 D16 -2.01430 -0.00077 0.00000 0.06428 0.06411 -1.95020 D17 0.16318 -0.00041 0.00000 0.05823 0.05825 0.22143 D18 2.17939 -0.00076 0.00000 0.05502 0.05521 2.23459 D19 -0.84597 -0.00073 0.00000 -0.11152 -0.11139 -0.95737 D20 1.12171 0.00128 0.00000 -0.12546 -0.12546 0.99624 D21 2.28704 -0.00016 0.00000 -0.13841 -0.13869 2.14835 D22 -3.01638 -0.00077 0.00000 -0.11103 -0.11048 -3.12686 D23 -1.04870 0.00124 0.00000 -0.12497 -0.12455 -1.17325 D24 0.11664 -0.00020 0.00000 -0.13792 -0.13778 -0.02115 D25 1.17229 -0.00069 0.00000 -0.11483 -0.11498 1.05731 D26 3.13997 0.00133 0.00000 -0.12877 -0.12905 3.01092 D27 -1.97788 -0.00012 0.00000 -0.14172 -0.14228 -2.12016 D28 0.13492 -0.00028 0.00000 0.15690 0.15701 0.29193 D29 2.23693 -0.00056 0.00000 0.15209 0.15223 2.38916 D30 -2.04628 -0.00033 0.00000 0.15737 0.15800 -1.88828 D31 2.32666 0.00019 0.00000 0.17121 0.17077 2.49743 D32 -1.85451 -0.00009 0.00000 0.16640 0.16599 -1.68852 D33 0.14546 0.00015 0.00000 0.17168 0.17176 0.31721 D34 -1.94250 -0.00026 0.00000 0.16774 0.16789 -1.77461 D35 0.15951 -0.00054 0.00000 0.16293 0.16312 0.32262 D36 2.15948 -0.00030 0.00000 0.16821 0.16889 2.32836 D37 1.08532 0.00029 0.00000 -0.02566 -0.02759 1.05774 D38 2.98796 -0.00205 0.00000 -0.02443 -0.02551 2.96245 D39 -1.16457 -0.00103 0.00000 -0.02453 -0.02584 -1.19041 D40 -1.08511 0.00207 0.00000 -0.01877 -0.01944 -1.10455 D41 0.81752 -0.00027 0.00000 -0.01755 -0.01736 0.80016 D42 2.94818 0.00075 0.00000 -0.01764 -0.01769 2.93049 D43 -3.12310 0.00137 0.00000 -0.00408 -0.00480 -3.12790 D44 -1.22047 -0.00098 0.00000 -0.00286 -0.00272 -1.22319 D45 0.91020 0.00005 0.00000 -0.00295 -0.00306 0.90714 D46 -1.24895 -0.00220 0.00000 -0.12564 -0.12495 -1.37390 D47 2.99106 -0.00060 0.00000 -0.10761 -0.10709 2.88396 D48 0.91486 -0.00154 0.00000 -0.11708 -0.11722 0.79763 D49 0.72576 -0.00080 0.00000 -0.10746 -0.10682 0.61894 D50 -1.31742 0.00080 0.00000 -0.08943 -0.08897 -1.40639 D51 2.88956 -0.00014 0.00000 -0.09890 -0.09910 2.79047 D52 -2.28899 -0.00106 0.00000 -0.11922 -0.11827 -2.40726 D53 1.95101 0.00054 0.00000 -0.10119 -0.10041 1.85060 D54 -0.12519 -0.00040 0.00000 -0.11065 -0.11054 -0.23573 D55 1.06846 0.00052 0.00000 -0.03223 -0.03256 1.03590 D56 -1.07524 0.00029 0.00000 -0.02505 -0.02563 -1.10087 D57 3.09534 -0.00015 0.00000 -0.02774 -0.02853 3.06681 D58 -0.87718 0.00040 0.00000 -0.02529 -0.02434 -0.90152 D59 -3.02088 0.00017 0.00000 -0.01811 -0.01741 -3.03829 D60 1.14970 -0.00027 0.00000 -0.02080 -0.02031 1.12939 D61 2.13792 0.00060 0.00000 -0.01294 -0.01231 2.12561 D62 -0.00578 0.00037 0.00000 -0.00576 -0.00538 -0.01116 D63 -2.11839 -0.00007 0.00000 -0.00845 -0.00828 -2.12667 D64 1.09947 -0.00067 0.00000 -0.03168 -0.03104 1.06844 D65 -0.79621 0.00091 0.00000 -0.02754 -0.02707 -0.82328 D66 -2.93732 0.00028 0.00000 -0.04739 -0.04738 -2.98470 D67 -1.08017 -0.00058 0.00000 -0.01079 -0.00912 -1.08929 D68 -2.97585 0.00099 0.00000 -0.00665 -0.00515 -2.98100 D69 1.16623 0.00036 0.00000 -0.02649 -0.02547 1.14076 D70 -3.12285 -0.00099 0.00000 0.00082 0.00135 -3.12150 D71 1.26465 0.00058 0.00000 0.00496 0.00532 1.26997 D72 -0.87646 -0.00005 0.00000 -0.01489 -0.01500 -0.89146 D73 0.00512 0.00062 0.00000 0.03670 0.03676 0.04188 D74 1.65951 0.00146 0.00000 0.06438 0.06479 1.72430 D75 -1.56569 0.00100 0.00000 0.04864 0.04918 -1.51651 D76 -1.63904 -0.00084 0.00000 -0.02441 -0.02465 -1.66369 D77 0.01535 0.00000 0.00000 0.00327 0.00338 0.01873 D78 3.07334 -0.00045 0.00000 -0.01248 -0.01223 3.06111 D79 1.54705 -0.00053 0.00000 0.00356 0.00319 1.55024 D80 -3.08175 0.00031 0.00000 0.03124 0.03122 -3.05053 D81 -0.02375 -0.00014 0.00000 0.01549 0.01561 -0.00814 D82 -1.79474 0.00033 0.00000 -0.01574 -0.01480 -1.80954 D83 1.36842 0.00005 0.00000 -0.04107 -0.03985 1.32857 D84 0.00138 -0.00024 0.00000 0.01049 0.01041 0.01178 D85 -3.11865 -0.00051 0.00000 -0.01484 -0.01464 -3.13329 D86 3.10279 -0.00051 0.00000 -0.01483 -0.01491 3.08788 D87 -0.01724 -0.00078 0.00000 -0.04016 -0.03995 -0.05719 D88 1.84055 -0.00100 0.00000 -0.02343 -0.02446 1.81609 D89 -1.31150 -0.00085 0.00000 -0.01231 -0.01305 -1.32455 D90 -0.02718 0.00023 0.00000 -0.01612 -0.01625 -0.04343 D91 3.10395 0.00037 0.00000 -0.00499 -0.00484 3.09911 D92 -3.09318 0.00064 0.00000 0.00044 0.00074 -3.09243 D93 0.03796 0.00078 0.00000 0.01157 0.01216 0.05012 D94 -0.01866 0.00042 0.00000 -0.02011 -0.01987 -0.03853 D95 3.10683 0.00047 0.00000 -0.00286 -0.00090 3.10593 D96 0.02757 -0.00031 0.00000 0.02259 0.02274 0.05031 D97 -3.10560 -0.00043 0.00000 0.01356 0.01355 -3.09205 Item Value Threshold Converged? Maximum Force 0.020848 0.000450 NO RMS Force 0.002237 0.000300 NO Maximum Displacement 0.332789 0.001800 NO RMS Displacement 0.068473 0.001200 NO Predicted change in Energy=-3.686995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077849 -0.482382 2.142864 2 6 0 3.402732 -0.923754 0.107368 3 6 0 2.544931 1.385625 0.525255 4 6 0 2.275967 -1.252930 0.940220 5 6 0 0.137208 0.773871 -0.594053 6 6 0 0.059383 -0.590426 -0.411836 7 6 0 3.417675 0.588349 -0.310965 8 6 0 2.421992 1.048088 1.928603 9 6 0 -0.635128 1.425861 0.500519 10 8 0 -1.156863 0.415823 1.340867 11 6 0 -0.783334 -0.828637 0.783352 12 8 0 -1.195599 -1.825890 1.351390 13 8 0 -0.874905 2.588148 0.779044 14 1 0 2.794823 -0.805802 2.947607 15 1 0 1.036787 -0.589709 2.548475 16 1 0 3.470139 -1.560826 -0.809599 17 1 0 4.354956 -1.060409 0.696222 18 1 0 1.904017 2.160966 0.089418 19 1 0 1.571846 -2.039873 0.653589 20 1 0 0.595911 1.346328 -1.399298 21 1 0 0.439932 -1.387877 -1.047771 22 1 0 4.492714 0.899346 -0.188838 23 1 0 3.162072 0.700177 -1.395831 24 1 0 1.643170 1.665022 2.444583 25 1 0 3.399198 1.194382 2.465107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.468475 0.000000 3 C 2.514812 2.498736 0.000000 4 C 1.441995 1.439305 2.684495 0.000000 5 C 3.582594 3.746674 2.724743 3.322079 0.000000 6 C 3.257663 3.399803 3.310720 2.679591 1.378611 7 C 2.993807 1.568974 1.447962 2.501853 3.297881 8 C 1.583251 2.857780 1.448596 2.508567 3.414561 9 C 3.701207 4.688237 3.180410 3.980418 1.489860 10 O 3.451570 4.909775 3.912675 3.837913 2.355151 11 C 3.186617 4.241361 4.005861 3.092564 2.304924 12 O 3.625866 4.848307 4.998789 3.542472 3.509969 13 O 4.472909 5.575193 3.633971 4.970699 2.490255 14 H 1.125283 2.906961 3.276063 2.121023 4.701238 15 H 1.122430 3.415887 3.204663 2.135864 3.541762 16 H 3.437812 1.118586 3.364435 2.140727 4.075009 17 H 2.759004 1.127899 3.047705 2.102093 4.776902 18 H 3.351739 3.429573 1.096302 3.537923 2.347931 19 H 2.213539 2.212741 3.563342 1.094176 3.395873 20 H 4.252909 3.911720 2.739366 3.879700 1.089281 21 H 3.699033 3.213711 3.820700 2.709491 2.229497 22 H 3.630094 2.144643 2.130787 3.289534 4.376114 23 H 3.885403 2.225910 2.131027 3.171269 3.130189 24 H 2.211634 3.906455 2.138938 3.343349 3.506477 25 H 2.159014 3.169455 2.128232 3.094555 4.491756 6 7 8 9 10 6 C 0.000000 7 C 3.560591 0.000000 8 C 3.707331 2.493674 0.000000 9 C 2.319515 4.217244 3.395309 0.000000 10 O 2.358763 4.866694 3.681494 1.413707 0.000000 11 C 1.481685 4.566601 3.886877 2.276998 1.413870 12 O 2.492050 5.465735 4.656167 3.407637 2.242073 13 O 3.520571 4.859378 3.816124 1.219008 2.261447 14 H 4.337611 3.598596 2.148087 4.767926 4.437319 15 H 3.117493 3.902928 2.232804 3.324447 2.698428 16 H 3.568353 2.206885 3.924640 5.243084 5.471818 17 H 4.461011 2.147400 3.114622 5.578600 5.742385 18 H 3.350237 2.219143 2.211198 2.675190 3.739069 19 H 2.350228 3.353356 3.447305 4.111627 3.734789 20 H 2.239188 3.117908 3.807682 2.265191 3.383277 21 H 1.088650 3.649014 4.326811 3.386750 3.392445 22 H 4.682261 1.125764 2.965395 5.200692 5.872948 23 H 3.501512 1.120166 3.423540 4.305984 5.120897 24 H 3.969201 3.449802 1.119556 3.004534 3.258661 25 H 4.755702 2.841513 1.124353 4.493214 4.756865 11 12 13 14 15 11 C 0.000000 12 O 1.219485 0.000000 13 O 3.418015 4.462528 0.000000 14 H 4.181833 4.417234 5.448712 0.000000 15 H 2.546681 2.818635 4.109043 1.815679 0.000000 16 H 4.600611 5.148712 6.214272 3.891364 4.259217 17 H 5.144252 5.641264 6.377325 2.750922 3.829183 18 H 4.079354 5.205306 2.894904 4.214794 3.790154 19 H 2.651566 2.862074 5.236498 2.877693 2.445374 20 H 3.375907 4.564949 2.906990 5.325642 4.418996 21 H 2.272034 2.936459 4.568897 4.674117 3.731795 22 H 5.636289 6.492774 5.709657 3.953182 4.653343 23 H 4.759447 5.737381 4.959002 4.611757 4.662424 24 H 3.855638 4.630351 3.157037 2.772058 2.337158 25 H 4.941101 5.610220 4.801390 2.144484 2.961573 16 17 18 19 20 16 H 0.000000 17 H 1.816816 0.000000 18 H 4.136751 4.092991 0.000000 19 H 2.444160 2.950740 4.251550 0.000000 20 H 4.130433 4.930924 2.142674 4.078376 0.000000 21 H 3.044468 4.298391 4.003877 2.144984 2.761119 22 H 2.735590 2.154750 2.893176 4.228494 4.104885 23 H 2.355994 2.983173 2.433634 3.773171 2.646263 24 H 4.932911 4.223567 2.420909 4.115701 3.996716 25 H 4.280176 3.021011 2.968796 4.132943 4.776519 21 22 23 24 25 21 H 0.000000 22 H 4.732250 0.000000 23 H 3.448356 1.807514 0.000000 24 H 4.792130 3.954878 4.241081 0.000000 25 H 5.269310 2.885524 3.899655 1.818119 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.086909 0.758857 1.399984 2 6 0 -2.557724 0.799960 -0.582031 3 6 0 -1.473058 -1.349886 0.085308 4 6 0 -1.420548 1.333866 0.120376 5 6 0 0.803416 -0.707073 -1.266980 6 6 0 0.767860 0.671045 -1.276672 7 6 0 -2.459480 -0.752062 -0.790005 8 6 0 -1.302963 -0.809474 1.418520 9 6 0 1.691304 -1.133413 -0.149138 10 8 0 2.165844 0.023946 0.509572 11 6 0 1.651018 1.142953 -0.184552 12 8 0 2.002665 2.240469 0.214127 13 8 0 2.050149 -2.221491 0.267152 14 1 0 -1.784116 1.132589 2.200291 15 1 0 -0.038775 1.006792 1.715881 16 1 0 -2.733405 1.294114 -1.570050 17 1 0 -3.484047 0.939849 0.046072 18 1 0 -0.790117 -2.123863 -0.284057 19 1 0 -0.807407 2.127523 -0.317102 20 1 0 0.354025 -1.422593 -1.954449 21 1 0 0.282015 1.337391 -1.987373 22 1 0 -3.493574 -1.129525 -0.554386 23 1 0 -2.255766 -0.994079 -1.864575 24 1 0 -0.444075 -1.282054 1.959247 25 1 0 -2.231515 -0.958170 2.034840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1695951 0.7170274 0.5832342 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5674570097 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002530 0.004373 0.001686 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.507206942814E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 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 0.000367465 -0.000124605 0.000632091 2 6 0.003462606 -0.006646863 0.000209254 3 6 -0.000489868 -0.005000510 0.005096897 4 6 -0.001936791 -0.000472700 0.000783790 5 6 0.000361374 -0.023357833 0.002150191 6 6 0.002568520 0.027890562 -0.009141015 7 6 -0.002743672 0.008554592 0.001864688 8 6 0.000666443 0.003786665 -0.006333797 9 6 0.001564706 -0.002487209 -0.000440710 10 8 -0.000101687 0.003072407 -0.004214172 11 6 -0.002384314 -0.001807100 0.006072373 12 8 -0.000211502 0.001008281 0.000865335 13 8 -0.001766873 -0.002926446 0.003121251 14 1 -0.000087811 0.000196983 0.000260640 15 1 0.000661191 -0.000255251 -0.000590482 16 1 -0.000881448 0.000329065 -0.000325117 17 1 0.000362897 -0.000108003 -0.000711762 18 1 0.001616218 0.000035665 0.000935523 19 1 -0.000140445 -0.000271135 0.000871192 20 1 -0.000069594 -0.001498056 -0.000406316 21 1 -0.000419521 -0.000157828 0.000065101 22 1 -0.000175187 -0.000086571 0.000427744 23 1 -0.000464012 -0.000023334 -0.000114372 24 1 0.000080385 0.000203957 -0.000228556 25 1 0.000160920 0.000145266 -0.000849770 ------------------------------------------------------------------- Cartesian Forces: Max 0.027890562 RMS 0.004879932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020508043 RMS 0.002103357 Search for a saddle point. Step number 37 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03651 -0.00240 0.00253 0.00393 0.00955 Eigenvalues --- 0.01084 0.01458 0.01533 0.01794 0.02164 Eigenvalues --- 0.02372 0.02512 0.03016 0.03125 0.03575 Eigenvalues --- 0.03670 0.03703 0.03720 0.03804 0.03874 Eigenvalues --- 0.03969 0.04099 0.04196 0.04249 0.04537 Eigenvalues --- 0.04975 0.05274 0.05517 0.06447 0.06747 Eigenvalues --- 0.07170 0.07461 0.08003 0.08475 0.08632 Eigenvalues --- 0.09662 0.09800 0.11577 0.11840 0.12434 Eigenvalues --- 0.12741 0.14136 0.16771 0.21996 0.27801 Eigenvalues --- 0.28323 0.30758 0.33878 0.35426 0.36273 Eigenvalues --- 0.37466 0.37686 0.37796 0.37862 0.38073 Eigenvalues --- 0.38344 0.38362 0.39363 0.40358 0.42315 Eigenvalues --- 0.43074 0.43387 0.44820 0.49603 0.50453 Eigenvalues --- 0.68042 0.95124 1.29099 1.30654 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D78 D63 1 0.60568 0.59021 0.12798 0.12376 -0.12138 A15 D6 D54 D27 D92 1 -0.11981 0.11968 0.11684 -0.11255 -0.10830 RFO step: Lambda0=2.860951009D-05 Lambda=-3.27736002D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06309572 RMS(Int)= 0.00265635 Iteration 2 RMS(Cart)= 0.00319796 RMS(Int)= 0.00071366 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00071364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72498 0.00019 0.00000 0.00327 0.00315 2.72812 R2 2.99191 0.00137 0.00000 -0.00055 -0.00059 2.99132 R3 2.12648 0.00007 0.00000 0.00041 0.00041 2.12688 R4 2.12108 -0.00080 0.00000 -0.00149 -0.00149 2.11960 R5 2.71989 0.00098 0.00000 0.00969 0.00992 2.72981 R6 2.96493 0.00341 0.00000 -0.00139 -0.00077 2.96417 R7 2.11382 0.00003 0.00000 -0.00317 -0.00317 2.11065 R8 2.13142 -0.00005 0.00000 -0.00186 -0.00186 2.12956 R9 5.14902 0.00089 0.00000 -0.04317 -0.04315 5.10587 R10 2.73625 -0.00486 0.00000 -0.01012 -0.00995 2.72630 R11 2.73745 -0.00719 0.00000 -0.02526 -0.02521 2.71224 R12 2.07171 -0.00129 0.00000 -0.00110 -0.00110 2.07061 R13 5.06369 0.00149 0.00000 0.08373 0.08344 5.14714 R14 2.06769 0.00006 0.00000 -0.00037 -0.00037 2.06732 R15 2.60520 -0.02051 0.00000 -0.06883 -0.06976 2.53543 R16 2.81543 0.00136 0.00000 0.00841 0.00824 2.82366 R17 2.05844 -0.00052 0.00000 0.00288 0.00288 2.06133 R18 2.79998 0.00635 0.00000 0.03176 0.03167 2.83165 R19 2.05725 -0.00007 0.00000 0.00209 0.00209 2.05934 R20 2.12739 -0.00014 0.00000 -0.00100 -0.00100 2.12639 R21 2.11681 0.00021 0.00000 0.00320 0.00320 2.12000 R22 2.11565 -0.00005 0.00000 -0.00061 -0.00061 2.11504 R23 2.12472 -0.00025 0.00000 0.00123 0.00123 2.12595 R24 2.67152 -0.00666 0.00000 -0.01043 -0.01012 2.66140 R25 2.30359 -0.00173 0.00000 -0.00213 -0.00213 2.30146 R26 2.67183 -0.00464 0.00000 -0.00739 -0.00703 2.66480 R27 2.30449 -0.00035 0.00000 -0.00279 -0.00279 2.30170 A1 1.95392 -0.00063 0.00000 -0.00482 -0.00662 1.94730 A2 1.93405 0.00036 0.00000 0.00209 0.00262 1.93667 A3 1.95813 -0.00007 0.00000 -0.00528 -0.00482 1.95331 A4 1.80916 0.00088 0.00000 -0.00269 -0.00214 1.80702 A5 1.92085 -0.00033 0.00000 0.01189 0.01250 1.93335 A6 1.88078 -0.00012 0.00000 -0.00071 -0.00098 1.87980 A7 1.96292 -0.00332 0.00000 -0.03733 -0.03991 1.92301 A8 1.97281 0.00060 0.00000 0.01626 0.01714 1.98995 A9 1.90828 0.00143 0.00000 0.00404 0.00423 1.91250 A10 1.90683 0.00113 0.00000 0.00238 0.00391 1.91074 A11 1.82134 0.00071 0.00000 0.00943 0.00950 1.83084 A12 1.88399 -0.00044 0.00000 0.00627 0.00576 1.88975 A13 1.74340 -0.00129 0.00000 -0.04809 -0.04889 1.69450 A14 1.84487 0.00003 0.00000 0.04069 0.04219 1.88705 A15 1.02263 0.00110 0.00000 0.04649 0.04650 1.06913 A16 2.07411 0.00202 0.00000 0.01387 0.01281 2.08691 A17 2.10853 -0.00147 0.00000 -0.00694 -0.00541 2.10312 A18 2.09475 -0.00046 0.00000 -0.00185 -0.00347 2.09129 A19 2.05776 0.00041 0.00000 -0.00372 -0.00511 2.05265 A20 1.74676 -0.00094 0.00000 -0.02031 -0.01974 1.72702 A21 2.11109 -0.00005 0.00000 -0.00815 -0.00787 2.10322 A22 1.87451 -0.00018 0.00000 0.00513 0.00491 1.87942 A23 2.11377 -0.00037 0.00000 0.01128 0.01223 2.12600 A24 1.06251 0.00097 0.00000 0.00172 0.00140 1.06391 A25 1.79033 0.00216 0.00000 0.01265 0.01229 1.80262 A26 1.62885 -0.00130 0.00000 0.01752 0.01763 1.64648 A27 1.38327 -0.00050 0.00000 -0.01632 -0.01607 1.36720 A28 1.88252 0.00039 0.00000 -0.00032 -0.00007 1.88245 A29 2.26733 -0.00039 0.00000 -0.02036 -0.02099 2.24634 A30 2.13108 -0.00003 0.00000 0.02005 0.02039 2.15146 A31 1.83866 0.00118 0.00000 -0.00705 -0.00752 1.83113 A32 1.59452 -0.00119 0.00000 -0.01084 -0.01030 1.58422 A33 1.39436 -0.00049 0.00000 0.00392 0.00400 1.39836 A34 1.87321 0.00153 0.00000 0.01640 0.01661 1.88982 A35 2.24973 0.00006 0.00000 0.01910 0.01857 2.26830 A36 2.15585 -0.00157 0.00000 -0.03489 -0.03459 2.12126 A37 1.95082 0.00115 0.00000 0.00619 0.00210 1.95292 A38 1.81977 -0.00005 0.00000 -0.00051 0.00005 1.81982 A39 1.93079 -0.00068 0.00000 -0.00254 -0.00063 1.93016 A40 1.93994 -0.00029 0.00000 0.01334 0.01464 1.95458 A41 1.94638 -0.00055 0.00000 -0.01493 -0.01402 1.93235 A42 1.87066 0.00041 0.00000 -0.00058 -0.00113 1.86953 A43 1.95497 -0.00017 0.00000 -0.01316 -0.01482 1.94015 A44 1.89558 -0.00020 0.00000 0.00882 0.00935 1.90493 A45 1.82360 0.00085 0.00000 0.00317 0.00360 1.82720 A46 1.95748 -0.00012 0.00000 0.00737 0.00801 1.96549 A47 1.93712 -0.00044 0.00000 -0.00703 -0.00679 1.93033 A48 1.88914 0.00015 0.00000 0.00112 0.00086 1.89000 A49 1.89164 0.00205 0.00000 0.00306 0.00258 1.89423 A50 2.32827 0.00392 0.00000 0.04749 0.04765 2.37592 A51 2.06327 -0.00596 0.00000 -0.05050 -0.05033 2.01294 A52 1.87230 -0.00253 0.00000 0.00010 0.00021 1.87252 A53 1.90374 -0.00141 0.00000 -0.01802 -0.01840 1.88534 A54 2.34547 0.00216 0.00000 0.02336 0.02346 2.36893 A55 2.03397 -0.00075 0.00000 -0.00532 -0.00521 2.02876 D1 0.66607 0.00107 0.00000 -0.04018 -0.04029 0.62579 D2 -1.35794 0.00174 0.00000 -0.03102 -0.03088 -1.38881 D3 -2.43970 0.00115 0.00000 -0.02211 -0.02199 -2.46168 D4 -1.34429 0.00014 0.00000 -0.03522 -0.03524 -1.37953 D5 2.91488 0.00081 0.00000 -0.02606 -0.02583 2.88906 D6 1.83312 0.00022 0.00000 -0.01716 -0.01694 1.81618 D7 2.83579 0.00010 0.00000 -0.03218 -0.03252 2.80327 D8 0.81178 0.00076 0.00000 -0.02302 -0.02311 0.78867 D9 -0.26998 0.00018 0.00000 -0.01412 -0.01422 -0.28420 D10 0.24016 -0.00026 0.00000 0.09050 0.09021 0.33038 D11 2.41179 -0.00067 0.00000 0.09725 0.09694 2.50873 D12 -1.85823 -0.00017 0.00000 0.10403 0.10397 -1.75426 D13 2.32555 0.00037 0.00000 0.08894 0.08872 2.41427 D14 -1.78601 -0.00003 0.00000 0.09570 0.09545 -1.69056 D15 0.22715 0.00047 0.00000 0.10248 0.10248 0.32963 D16 -1.95020 0.00054 0.00000 0.09195 0.09198 -1.85822 D17 0.22143 0.00013 0.00000 0.09871 0.09871 0.32014 D18 2.23459 0.00064 0.00000 0.10549 0.10574 2.34034 D19 -0.95737 0.00043 0.00000 -0.07619 -0.07497 -1.03234 D20 0.99624 -0.00065 0.00000 -0.10023 -0.09913 0.89711 D21 2.14835 0.00036 0.00000 -0.09471 -0.09397 2.05438 D22 -3.12686 0.00109 0.00000 -0.06250 -0.06185 3.09448 D23 -1.17325 0.00001 0.00000 -0.08654 -0.08600 -1.25926 D24 -0.02115 0.00101 0.00000 -0.08102 -0.08084 -0.10199 D25 1.05731 0.00026 0.00000 -0.08391 -0.08378 0.97352 D26 3.01092 -0.00082 0.00000 -0.10795 -0.10794 2.90298 D27 -2.12016 0.00018 0.00000 -0.10242 -0.10278 -2.22294 D28 0.29193 0.00014 0.00000 0.14221 0.14135 0.43328 D29 2.38916 0.00037 0.00000 0.16115 0.16011 2.54927 D30 -1.88828 0.00051 0.00000 0.15904 0.15853 -1.72975 D31 2.49743 -0.00066 0.00000 0.13778 0.13761 2.63504 D32 -1.68852 -0.00042 0.00000 0.15672 0.15636 -1.53216 D33 0.31721 -0.00029 0.00000 0.15461 0.15479 0.47201 D34 -1.77461 -0.00029 0.00000 0.15084 0.15095 -1.62366 D35 0.32262 -0.00006 0.00000 0.16977 0.16970 0.49232 D36 2.32836 0.00008 0.00000 0.16767 0.16813 2.49649 D37 1.05774 0.00119 0.00000 -0.00915 -0.01117 1.04657 D38 2.96245 0.00156 0.00000 -0.00322 -0.00468 2.95777 D39 -1.19041 0.00180 0.00000 0.01474 0.01350 -1.17691 D40 -1.10455 -0.00048 0.00000 -0.01889 -0.01883 -1.12339 D41 0.80016 -0.00011 0.00000 -0.01297 -0.01234 0.78782 D42 2.93049 0.00013 0.00000 0.00500 0.00583 2.93632 D43 -3.12790 0.00006 0.00000 0.00461 0.00323 -3.12467 D44 -1.22319 0.00043 0.00000 0.01053 0.00972 -1.21347 D45 0.90714 0.00067 0.00000 0.02850 0.02790 0.93504 D46 -1.37390 0.00081 0.00000 -0.11769 -0.11897 -1.49287 D47 2.88396 0.00033 0.00000 -0.12938 -0.12979 2.75418 D48 0.79763 0.00038 0.00000 -0.12764 -0.12870 0.66894 D49 0.61894 0.00085 0.00000 -0.09464 -0.09552 0.52342 D50 -1.40639 0.00038 0.00000 -0.10634 -0.10634 -1.51272 D51 2.79047 0.00042 0.00000 -0.10459 -0.10525 2.68522 D52 -2.40726 0.00006 0.00000 -0.14495 -0.14528 -2.55253 D53 1.85060 -0.00042 0.00000 -0.15664 -0.15609 1.69451 D54 -0.23573 -0.00038 0.00000 -0.15489 -0.15500 -0.39073 D55 1.03590 -0.00137 0.00000 -0.04988 -0.05008 0.98582 D56 -1.10087 -0.00090 0.00000 -0.05712 -0.05718 -1.15805 D57 3.06681 -0.00070 0.00000 -0.05870 -0.05902 3.00779 D58 -0.90152 -0.00081 0.00000 -0.02520 -0.02502 -0.92654 D59 -3.03829 -0.00034 0.00000 -0.03244 -0.03212 -3.07041 D60 1.12939 -0.00014 0.00000 -0.03402 -0.03396 1.09543 D61 2.12561 -0.00009 0.00000 0.02434 0.02425 2.14986 D62 -0.01116 0.00038 0.00000 0.01710 0.01715 0.00600 D63 -2.12667 0.00058 0.00000 0.01552 0.01532 -2.11135 D64 1.06844 -0.00045 0.00000 -0.02842 -0.02803 1.04041 D65 -0.82328 -0.00182 0.00000 -0.04150 -0.04149 -0.86477 D66 -2.98470 -0.00051 0.00000 -0.00771 -0.00789 -2.99259 D67 -1.08929 -0.00037 0.00000 -0.01634 -0.01464 -1.10393 D68 -2.98100 -0.00175 0.00000 -0.02942 -0.02811 -3.00911 D69 1.14076 -0.00043 0.00000 0.00437 0.00549 1.14625 D70 -3.12150 -0.00011 0.00000 -0.02702 -0.02650 3.13518 D71 1.26997 -0.00148 0.00000 -0.04009 -0.03996 1.23001 D72 -0.89146 -0.00017 0.00000 -0.00630 -0.00636 -0.89782 D73 0.04188 -0.00052 0.00000 0.02031 0.02004 0.06192 D74 1.72430 -0.00094 0.00000 0.01114 0.01122 1.73551 D75 -1.51651 -0.00084 0.00000 0.01578 0.01606 -1.50045 D76 -1.66369 0.00002 0.00000 -0.00311 -0.00353 -1.66722 D77 0.01873 -0.00041 0.00000 -0.01228 -0.01235 0.00638 D78 3.06111 -0.00031 0.00000 -0.00763 -0.00751 3.05361 D79 1.55024 0.00055 0.00000 0.00579 0.00534 1.55558 D80 -3.05053 0.00012 0.00000 -0.00338 -0.00348 -3.05401 D81 -0.00814 0.00022 0.00000 0.00127 0.00136 -0.00678 D82 -1.80954 -0.00177 0.00000 -0.02050 -0.02020 -1.82974 D83 1.32857 -0.00126 0.00000 -0.00095 -0.00044 1.32813 D84 0.01178 0.00013 0.00000 -0.00104 -0.00097 0.01082 D85 -3.13329 0.00064 0.00000 0.01851 0.01879 -3.11450 D86 3.08788 -0.00037 0.00000 -0.01104 -0.01125 3.07663 D87 -0.05719 0.00014 0.00000 0.00851 0.00851 -0.04868 D88 1.81609 0.00155 0.00000 0.01281 0.01235 1.82844 D89 -1.32455 0.00090 0.00000 -0.00834 -0.00874 -1.33329 D90 -0.04343 0.00052 0.00000 0.02192 0.02191 -0.02152 D91 3.09911 -0.00013 0.00000 0.00077 0.00083 3.09995 D92 -3.09243 0.00033 0.00000 0.01401 0.01416 -3.07827 D93 0.05012 -0.00032 0.00000 -0.00714 -0.00692 0.04319 D94 -0.03853 0.00021 0.00000 0.01436 0.01443 -0.02410 D95 3.10593 -0.00023 0.00000 -0.00197 -0.00092 3.10501 D96 0.05031 -0.00061 0.00000 -0.02292 -0.02257 0.02774 D97 -3.09205 -0.00008 0.00000 -0.00601 -0.00614 -3.09819 Item Value Threshold Converged? Maximum Force 0.020508 0.000450 NO RMS Force 0.002103 0.000300 NO Maximum Displacement 0.358016 0.001800 NO RMS Displacement 0.063537 0.001200 NO Predicted change in Energy=-2.568632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063370 -0.470296 2.149223 2 6 0 3.443918 -0.926980 0.151896 3 6 0 2.544320 1.368732 0.539041 4 6 0 2.291274 -1.254429 0.958698 5 6 0 0.158336 0.785744 -0.586801 6 6 0 0.068832 -0.545688 -0.447444 7 6 0 3.356910 0.560760 -0.337458 8 6 0 2.470260 1.044408 1.935210 9 6 0 -0.640077 1.415709 0.507900 10 8 0 -1.190983 0.393773 1.305152 11 6 0 -0.799181 -0.836774 0.738790 12 8 0 -1.230077 -1.839748 1.279077 13 8 0 -0.923368 2.550747 0.846522 14 1 0 2.734120 -0.807258 2.987851 15 1 0 1.003347 -0.550726 2.506947 16 1 0 3.589507 -1.600296 -0.727268 17 1 0 4.373786 -0.969160 0.787112 18 1 0 1.937333 2.187534 0.136884 19 1 0 1.580953 -2.031370 0.661047 20 1 0 0.642445 1.357583 -1.379579 21 1 0 0.447655 -1.343343 -1.086038 22 1 0 4.426852 0.908458 -0.359540 23 1 0 2.972619 0.607921 -1.390388 24 1 0 1.753204 1.699246 2.491717 25 1 0 3.482120 1.138925 2.417741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470585 0.000000 3 C 2.491189 2.495887 0.000000 4 C 1.443660 1.444556 2.668543 0.000000 5 C 3.562670 3.778114 2.701909 3.331711 0.000000 6 C 3.275140 3.449028 3.281188 2.723747 1.341694 7 C 2.986621 1.568569 1.442696 2.471945 3.216157 8 C 1.582936 2.831005 1.435256 2.504049 3.431099 9 C 3.682333 4.721647 3.184896 3.990699 1.494219 10 O 3.471294 4.955471 3.935728 3.868167 2.356648 11 C 3.212137 4.284445 4.010381 3.126293 2.303605 12 O 3.671423 4.893865 5.008799 3.584014 3.507478 13 O 4.443459 5.625858 3.676488 4.982557 2.517883 14 H 1.125498 2.925882 3.281407 2.124508 4.685131 15 H 1.121643 3.412362 3.151439 2.133314 3.474403 16 H 3.446766 1.116906 3.392799 2.155810 4.181609 17 H 2.728046 1.126913 2.978964 2.108952 4.768369 18 H 3.336084 3.459801 1.095719 3.556370 2.377723 19 H 2.210055 2.224758 3.536051 1.093978 3.393685 20 H 4.220499 3.925926 2.701546 3.874117 1.090806 21 H 3.720169 3.268552 3.793710 2.754594 2.205891 22 H 3.712264 2.143959 2.136171 3.313084 4.276323 23 H 3.810266 2.226362 2.117774 3.074213 2.932160 24 H 2.218201 3.902607 2.132616 3.371033 3.585438 25 H 2.162070 3.066509 2.112296 3.045499 4.494391 6 7 8 9 10 6 C 0.000000 7 C 3.470991 0.000000 8 C 3.737954 2.486983 0.000000 9 C 2.293974 4.173904 3.442278 0.000000 10 O 2.354000 4.838324 3.771604 1.408354 0.000000 11 C 1.498442 4.514920 3.957210 2.269869 1.410150 12 O 2.518458 5.423659 4.737232 3.397178 2.234016 13 O 3.499531 4.866481 3.869239 1.217879 2.221372 14 H 4.355850 3.649249 2.146239 4.740986 4.436258 15 H 3.098673 3.855554 2.241242 3.250216 2.674224 16 H 3.685872 2.208216 3.916116 5.339599 5.564183 17 H 4.498454 2.153915 2.999332 5.559172 5.752617 18 H 3.362029 2.210564 2.196526 2.715955 3.790619 19 H 2.392178 3.296995 3.445978 4.103509 3.738960 20 H 2.195529 3.014840 3.798264 2.282722 3.390895 21 H 1.089753 3.556649 4.349739 3.366923 3.379423 22 H 4.595063 1.125236 3.018710 5.165610 5.881850 23 H 3.263730 1.121858 3.391531 4.160239 4.964612 24 H 4.063927 3.445614 1.119233 3.121493 3.432263 25 H 4.764214 2.817991 1.125002 4.551550 4.861172 11 12 13 14 15 11 C 0.000000 12 O 1.218006 0.000000 13 O 3.391508 4.422400 0.000000 14 H 4.188480 4.438559 5.407282 0.000000 15 H 2.541124 2.856121 4.011032 1.814566 0.000000 16 H 4.689657 5.226007 6.330404 3.893932 4.271998 17 H 5.174887 5.692384 6.360276 2.749176 3.806938 18 H 4.122771 5.249390 2.969700 4.210898 3.740000 19 H 2.664234 2.884540 5.225114 2.870933 2.435833 20 H 3.373570 4.560451 2.971689 5.304346 4.344764 21 H 2.267423 2.941933 4.558336 4.702327 3.721099 22 H 5.618148 6.499119 5.725080 4.124809 4.697483 23 H 4.565853 5.547953 4.894594 4.607449 4.517711 24 H 4.002352 4.784866 3.255112 2.736952 2.371685 25 H 5.005178 5.689803 4.885723 2.161518 3.001199 16 17 18 19 20 16 H 0.000000 17 H 1.818453 0.000000 18 H 4.221860 4.040275 0.000000 19 H 2.479422 2.990669 4.266252 0.000000 20 H 4.226078 4.902162 2.159911 4.065705 0.000000 21 H 3.172693 4.366144 4.022658 2.193183 2.723805 22 H 2.670247 2.200700 2.842565 4.217028 3.945114 23 H 2.386735 3.031825 2.428899 3.620909 2.447819 24 H 4.961941 4.110173 2.411964 4.159149 4.041961 25 H 4.172043 2.810345 2.947584 4.092820 4.746704 21 22 23 24 25 21 H 0.000000 22 H 4.629516 0.000000 23 H 3.205543 1.807696 0.000000 24 H 4.874643 3.987908 4.212921 0.000000 25 H 5.257956 2.942604 3.878582 1.818951 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.090780 0.706200 1.419610 2 6 0 -2.596797 0.815349 -0.535842 3 6 0 -1.480107 -1.338375 0.050611 4 6 0 -1.441897 1.327456 0.164654 5 6 0 0.790400 -0.691792 -1.263559 6 6 0 0.767669 0.649646 -1.276594 7 6 0 -2.400656 -0.706179 -0.862783 8 6 0 -1.371009 -0.851561 1.396371 9 6 0 1.691075 -1.124002 -0.152402 10 8 0 2.185160 0.024562 0.495779 11 6 0 1.660039 1.145490 -0.179715 12 8 0 2.024584 2.235945 0.222224 13 8 0 2.089277 -2.185422 0.292629 14 1 0 -1.749520 1.079944 2.252150 15 1 0 -0.026760 0.914741 1.706757 16 1 0 -2.841855 1.369325 -1.474211 17 1 0 -3.496541 0.852498 0.141663 18 1 0 -0.821967 -2.144528 -0.292272 19 1 0 -0.817792 2.121565 -0.255671 20 1 0 0.323025 -1.388717 -1.960491 21 1 0 0.290570 1.334845 -1.976909 22 1 0 -3.435387 -1.141763 -0.786916 23 1 0 -2.062520 -0.841313 -1.923899 24 1 0 -0.573823 -1.376671 1.980697 25 1 0 -2.347221 -0.974000 1.941943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1809761 0.7083548 0.5814618 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5739264908 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007965 0.002716 -0.000807 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.491660199219E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 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 0.000949987 -0.002663106 0.000270220 2 6 -0.001747662 -0.004026803 0.003921426 3 6 -0.000813124 0.005906135 -0.001502389 4 6 0.001515068 -0.002414227 0.001681423 5 6 0.001079962 0.019306815 -0.002476262 6 6 -0.004493540 -0.024133595 0.002842255 7 6 0.001371618 0.003150290 -0.004100761 8 6 0.000721885 0.001443925 0.002540377 9 6 -0.001348769 0.003012212 0.001330553 10 8 -0.000176436 -0.003535590 -0.000911492 11 6 -0.000267130 0.001403225 -0.000656487 12 8 0.001640744 -0.001540205 -0.000721428 13 8 0.002244106 0.003565915 -0.002085805 14 1 -0.000140484 0.000392065 0.000110649 15 1 0.000347585 0.000459573 -0.000248192 16 1 -0.001568500 0.000031730 -0.000284831 17 1 0.000487731 -0.000186677 -0.000967437 18 1 -0.000476098 -0.000456966 -0.000273849 19 1 0.000230432 0.000208867 -0.000478695 20 1 -0.000712494 0.001693447 0.000941750 21 1 0.000712374 -0.000281999 -0.000131289 22 1 0.000091191 -0.000248960 0.001072426 23 1 0.000491489 0.000144813 -0.000571915 24 1 -0.000191619 -0.000498055 0.000190393 25 1 0.000051681 -0.000732832 0.000509358 ------------------------------------------------------------------- Cartesian Forces: Max 0.024133595 RMS 0.003981703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020172169 RMS 0.001961106 Search for a saddle point. Step number 38 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03648 -0.00140 0.00261 0.00406 0.00949 Eigenvalues --- 0.01083 0.01453 0.01532 0.01788 0.02154 Eigenvalues --- 0.02377 0.02517 0.03009 0.03162 0.03594 Eigenvalues --- 0.03684 0.03705 0.03737 0.03796 0.03876 Eigenvalues --- 0.03980 0.04132 0.04216 0.04226 0.04529 Eigenvalues --- 0.04955 0.05269 0.05503 0.06441 0.06754 Eigenvalues --- 0.07170 0.07455 0.08010 0.08476 0.08623 Eigenvalues --- 0.09650 0.09802 0.11546 0.11860 0.12478 Eigenvalues --- 0.12823 0.14195 0.16594 0.22138 0.27790 Eigenvalues --- 0.28321 0.30730 0.33649 0.35511 0.36307 Eigenvalues --- 0.37452 0.37697 0.37799 0.37961 0.38072 Eigenvalues --- 0.38345 0.38470 0.39342 0.40359 0.42486 Eigenvalues --- 0.43049 0.43611 0.44662 0.49422 0.50523 Eigenvalues --- 0.68411 0.94937 1.29112 1.30660 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D27 D63 1 -0.61162 -0.58642 -0.12477 0.12185 0.12050 D6 A15 D53 D24 D9 1 -0.11793 0.11710 -0.11619 0.10728 -0.10578 RFO step: Lambda0=9.474693710D-05 Lambda=-2.08599714D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06434089 RMS(Int)= 0.00262076 Iteration 2 RMS(Cart)= 0.00318577 RMS(Int)= 0.00071551 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00071550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72812 0.00041 0.00000 0.00005 -0.00011 2.72801 R2 2.99132 0.00303 0.00000 0.00020 -0.00002 2.99129 R3 2.12688 -0.00012 0.00000 -0.00021 -0.00021 2.12667 R4 2.11960 -0.00044 0.00000 0.00048 0.00048 2.12008 R5 2.72981 -0.00136 0.00000 -0.00375 -0.00355 2.72626 R6 2.96417 0.00634 0.00000 0.00306 0.00350 2.96767 R7 2.11065 0.00000 0.00000 0.00218 0.00218 2.11283 R8 2.12956 -0.00014 0.00000 0.00029 0.00029 2.12985 R9 5.10587 0.00058 0.00000 0.02663 0.02672 5.13259 R10 2.72630 0.00302 0.00000 0.00136 0.00147 2.72777 R11 2.71224 0.00410 0.00000 0.00829 0.00827 2.72051 R12 2.07061 0.00002 0.00000 0.00056 0.00056 2.07116 R13 5.14714 0.00111 0.00000 -0.06311 -0.06330 5.08384 R14 2.06732 -0.00017 0.00000 0.00038 0.00038 2.06770 R15 2.53543 0.02017 0.00000 0.02468 0.02412 2.55955 R16 2.82366 -0.00105 0.00000 -0.00249 -0.00260 2.82106 R17 2.06133 -0.00011 0.00000 -0.00121 -0.00121 2.06012 R18 2.83165 -0.00340 0.00000 -0.00766 -0.00777 2.82388 R19 2.05934 0.00053 0.00000 -0.00048 -0.00048 2.05886 R20 2.12639 -0.00001 0.00000 0.00056 0.00056 2.12695 R21 2.12000 0.00037 0.00000 -0.00180 -0.00180 2.11820 R22 2.11504 -0.00007 0.00000 0.00108 0.00108 2.11613 R23 2.12595 0.00020 0.00000 -0.00034 -0.00034 2.12561 R24 2.66140 0.00532 0.00000 0.00298 0.00327 2.66468 R25 2.30146 0.00222 0.00000 0.00101 0.00101 2.30247 R26 2.66480 0.00270 0.00000 0.00013 0.00043 2.66523 R27 2.30170 0.00037 0.00000 0.00116 0.00116 2.30286 A1 1.94730 0.00122 0.00000 0.01287 0.01054 1.95784 A2 1.93667 -0.00003 0.00000 -0.00290 -0.00228 1.93440 A3 1.95331 -0.00021 0.00000 -0.00294 -0.00231 1.95099 A4 1.80702 -0.00068 0.00000 0.00066 0.00125 1.80828 A5 1.93335 -0.00058 0.00000 -0.01124 -0.01034 1.92300 A6 1.87980 0.00021 0.00000 0.00346 0.00311 1.88291 A7 1.92301 0.00230 0.00000 0.03141 0.02769 1.95071 A8 1.98995 -0.00126 0.00000 -0.01794 -0.01663 1.97332 A9 1.91250 -0.00001 0.00000 0.00079 0.00132 1.91382 A10 1.91074 -0.00031 0.00000 -0.00398 -0.00229 1.90845 A11 1.83084 -0.00125 0.00000 -0.00775 -0.00711 1.82374 A12 1.88975 0.00050 0.00000 -0.00229 -0.00292 1.88683 A13 1.69450 -0.00040 0.00000 0.03343 0.03264 1.72715 A14 1.88705 0.00095 0.00000 -0.03238 -0.03133 1.85572 A15 1.06913 -0.00038 0.00000 -0.01811 -0.01797 1.05116 A16 2.08691 -0.00159 0.00000 -0.00259 -0.00362 2.08330 A17 2.10312 0.00045 0.00000 -0.00001 0.00096 2.10408 A18 2.09129 0.00111 0.00000 0.00154 0.00141 2.09270 A19 2.05265 -0.00107 0.00000 0.01174 0.01059 2.06324 A20 1.72702 0.00170 0.00000 0.02737 0.02793 1.75495 A21 2.10322 0.00098 0.00000 -0.00030 -0.00029 2.10293 A22 1.87942 -0.00095 0.00000 -0.02467 -0.02511 1.85431 A23 2.12600 0.00007 0.00000 -0.01039 -0.00948 2.11652 A24 1.06391 -0.00060 0.00000 0.01048 0.01047 1.07438 A25 1.80262 -0.00109 0.00000 -0.00241 -0.00295 1.79966 A26 1.64648 0.00065 0.00000 -0.02700 -0.02673 1.61975 A27 1.36720 0.00010 0.00000 0.01780 0.01789 1.38510 A28 1.88245 -0.00044 0.00000 0.00042 0.00065 1.88310 A29 2.24634 0.00129 0.00000 0.00994 0.00932 2.25566 A30 2.15146 -0.00082 0.00000 -0.00978 -0.00943 2.14204 A31 1.83113 -0.00106 0.00000 0.00631 0.00573 1.83687 A32 1.58422 0.00072 0.00000 -0.00424 -0.00388 1.58034 A33 1.39836 0.00026 0.00000 -0.00082 -0.00056 1.39780 A34 1.88982 -0.00159 0.00000 -0.00638 -0.00613 1.88369 A35 2.26830 0.00062 0.00000 -0.00442 -0.00492 2.26338 A36 2.12126 0.00101 0.00000 0.01086 0.01111 2.13237 A37 1.95292 -0.00100 0.00000 0.01205 0.00775 1.96067 A38 1.81982 -0.00016 0.00000 -0.00060 0.00042 1.82024 A39 1.93016 0.00061 0.00000 -0.00900 -0.00729 1.92287 A40 1.95458 0.00036 0.00000 -0.01384 -0.01250 1.94208 A41 1.93235 0.00023 0.00000 0.00641 0.00746 1.93982 A42 1.86953 -0.00002 0.00000 0.00392 0.00329 1.87281 A43 1.94015 0.00091 0.00000 0.01379 0.01173 1.95188 A44 1.90493 -0.00027 0.00000 -0.00435 -0.00356 1.90137 A45 1.82720 -0.00119 0.00000 -0.00310 -0.00259 1.82461 A46 1.96549 -0.00012 0.00000 -0.00734 -0.00662 1.95887 A47 1.93033 0.00038 0.00000 0.00108 0.00144 1.93177 A48 1.89000 0.00020 0.00000 -0.00009 -0.00041 1.88959 A49 1.89423 -0.00237 0.00000 -0.00151 -0.00182 1.89240 A50 2.37592 -0.00351 0.00000 -0.01448 -0.01434 2.36157 A51 2.01294 0.00589 0.00000 0.01611 0.01625 2.02920 A52 1.87252 0.00435 0.00000 0.00191 0.00205 1.87456 A53 1.88534 0.00007 0.00000 0.00553 0.00522 1.89056 A54 2.36893 -0.00249 0.00000 -0.01034 -0.01020 2.35873 A55 2.02876 0.00243 0.00000 0.00497 0.00510 2.03386 D1 0.62579 -0.00043 0.00000 0.04555 0.04521 0.67100 D2 -1.38881 0.00006 0.00000 0.05242 0.05243 -1.33638 D3 -2.46168 -0.00009 0.00000 0.02412 0.02412 -2.43757 D4 -1.37953 -0.00031 0.00000 0.03872 0.03865 -1.34088 D5 2.88906 0.00017 0.00000 0.04559 0.04587 2.93493 D6 1.81618 0.00002 0.00000 0.01729 0.01756 1.83374 D7 2.80327 -0.00042 0.00000 0.03831 0.03783 2.84110 D8 0.78867 0.00007 0.00000 0.04518 0.04505 0.83372 D9 -0.28420 -0.00008 0.00000 0.01688 0.01674 -0.26746 D10 0.33038 0.00005 0.00000 -0.10269 -0.10298 0.22740 D11 2.50873 0.00033 0.00000 -0.10561 -0.10588 2.40285 D12 -1.75426 -0.00017 0.00000 -0.10930 -0.10929 -1.86355 D13 2.41427 0.00022 0.00000 -0.09932 -0.09962 2.31465 D14 -1.69056 0.00050 0.00000 -0.10225 -0.10252 -1.79308 D15 0.32963 0.00000 0.00000 -0.10593 -0.10593 0.22370 D16 -1.85822 -0.00015 0.00000 -0.09995 -0.09995 -1.95816 D17 0.32014 0.00013 0.00000 -0.10288 -0.10285 0.21729 D18 2.34034 -0.00037 0.00000 -0.10657 -0.10626 2.23408 D19 -1.03234 0.00050 0.00000 0.08765 0.08848 -0.94386 D20 0.89711 0.00140 0.00000 0.11142 0.11182 1.00893 D21 2.05438 0.00018 0.00000 0.10973 0.11006 2.16444 D22 3.09448 0.00005 0.00000 0.08167 0.08242 -3.10628 D23 -1.25926 0.00095 0.00000 0.10544 0.10577 -1.15349 D24 -0.10199 -0.00027 0.00000 0.10375 0.10400 0.00201 D25 0.97352 0.00028 0.00000 0.09645 0.09652 1.07004 D26 2.90298 0.00118 0.00000 0.12022 0.11986 3.02284 D27 -2.22294 -0.00003 0.00000 0.11852 0.11810 -2.10485 D28 0.43328 -0.00015 0.00000 -0.15099 -0.15168 0.28160 D29 2.54927 -0.00035 0.00000 -0.16154 -0.16232 2.38695 D30 -1.72975 -0.00018 0.00000 -0.16139 -0.16159 -1.89134 D31 2.63504 -0.00036 0.00000 -0.15458 -0.15497 2.48007 D32 -1.53216 -0.00056 0.00000 -0.16513 -0.16561 -1.69777 D33 0.47201 -0.00039 0.00000 -0.16498 -0.16488 0.30713 D34 -1.62366 -0.00058 0.00000 -0.16316 -0.16309 -1.78675 D35 0.49232 -0.00079 0.00000 -0.17371 -0.17373 0.31860 D36 2.49649 -0.00061 0.00000 -0.17356 -0.17300 2.32349 D37 1.04657 -0.00010 0.00000 0.01984 0.01801 1.06458 D38 2.95777 -0.00056 0.00000 0.01239 0.01102 2.96879 D39 -1.17691 -0.00153 0.00000 0.00693 0.00564 -1.17127 D40 -1.12339 0.00151 0.00000 0.01875 0.01863 -1.10476 D41 0.78782 0.00106 0.00000 0.01131 0.01164 0.79945 D42 2.93632 0.00009 0.00000 0.00584 0.00626 2.94257 D43 -3.12467 0.00071 0.00000 0.00427 0.00361 -3.12106 D44 -1.21347 0.00026 0.00000 -0.00317 -0.00338 -1.21685 D45 0.93504 -0.00071 0.00000 -0.00864 -0.00876 0.92628 D46 -1.49287 -0.00062 0.00000 0.11555 0.11475 -1.37812 D47 2.75418 0.00000 0.00000 0.11746 0.11737 2.87154 D48 0.66894 -0.00038 0.00000 0.11732 0.11650 0.78543 D49 0.52342 -0.00039 0.00000 0.09798 0.09742 0.62084 D50 -1.51272 0.00023 0.00000 0.09990 0.10004 -1.41268 D51 2.68522 -0.00015 0.00000 0.09976 0.09917 2.78439 D52 -2.55253 0.00015 0.00000 0.11659 0.11650 -2.43603 D53 1.69451 0.00077 0.00000 0.11850 0.11912 1.81363 D54 -0.39073 0.00039 0.00000 0.11837 0.11825 -0.27248 D55 0.98582 0.00029 0.00000 0.05460 0.05432 1.04014 D56 -1.15805 0.00005 0.00000 0.05535 0.05511 -1.10294 D57 3.00779 -0.00039 0.00000 0.05978 0.05919 3.06698 D58 -0.92654 0.00100 0.00000 0.03669 0.03728 -0.88926 D59 -3.07041 0.00076 0.00000 0.03744 0.03806 -3.03234 D60 1.09543 0.00031 0.00000 0.04188 0.04214 1.13757 D61 2.14986 0.00044 0.00000 0.01815 0.01831 2.16817 D62 0.00600 0.00020 0.00000 0.01890 0.01909 0.02509 D63 -2.11135 -0.00025 0.00000 0.02334 0.02317 -2.08818 D64 1.04041 -0.00100 0.00000 0.01987 0.01993 1.06034 D65 -0.86477 0.00056 0.00000 0.02705 0.02683 -0.83794 D66 -2.99259 -0.00030 0.00000 0.01508 0.01467 -2.97792 D67 -1.10393 -0.00024 0.00000 0.00325 0.00489 -1.09904 D68 -3.00911 0.00132 0.00000 0.01042 0.01179 -2.99732 D69 1.14625 0.00046 0.00000 -0.00155 -0.00037 1.14588 D70 3.13518 -0.00071 0.00000 0.00301 0.00352 3.13871 D71 1.23001 0.00085 0.00000 0.01019 0.01042 1.24043 D72 -0.89782 -0.00001 0.00000 -0.00178 -0.00174 -0.89955 D73 0.06192 0.00027 0.00000 -0.02266 -0.02269 0.03923 D74 1.73551 0.00020 0.00000 -0.02696 -0.02677 1.70875 D75 -1.50045 0.00065 0.00000 -0.02570 -0.02541 -1.52586 D76 -1.66722 0.00009 0.00000 0.00752 0.00728 -1.65993 D77 0.00638 0.00002 0.00000 0.00322 0.00321 0.00959 D78 3.05361 0.00047 0.00000 0.00448 0.00456 3.05817 D79 1.55558 -0.00023 0.00000 0.00020 -0.00010 1.55548 D80 -3.05401 -0.00030 0.00000 -0.00410 -0.00418 -3.05819 D81 -0.00678 0.00016 0.00000 -0.00284 -0.00282 -0.00961 D82 -1.82974 0.00063 0.00000 0.00949 0.00981 -1.81993 D83 1.32813 0.00033 0.00000 -0.00107 -0.00076 1.32738 D84 0.01082 -0.00037 0.00000 -0.00260 -0.00261 0.00820 D85 -3.11450 -0.00067 0.00000 -0.01316 -0.01318 -3.12767 D86 3.07663 0.00004 0.00000 0.00533 0.00521 3.08184 D87 -0.04868 -0.00026 0.00000 -0.00524 -0.00535 -0.05403 D88 1.82844 -0.00070 0.00000 0.00162 0.00124 1.82967 D89 -1.33329 -0.00025 0.00000 0.01232 0.01199 -1.32130 D90 -0.02152 0.00034 0.00000 -0.00289 -0.00284 -0.02435 D91 3.09995 0.00079 0.00000 0.00781 0.00791 3.10786 D92 -3.07827 -0.00006 0.00000 -0.00314 -0.00312 -3.08140 D93 0.04319 0.00039 0.00000 0.00755 0.00762 0.05082 D94 -0.02410 0.00052 0.00000 0.00073 0.00078 -0.02332 D95 3.10501 0.00067 0.00000 0.00855 0.00878 3.11379 D96 0.02774 -0.00046 0.00000 0.00133 0.00128 0.02902 D97 -3.09819 -0.00074 0.00000 -0.00679 -0.00699 -3.10518 Item Value Threshold Converged? Maximum Force 0.020172 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.315979 0.001800 NO RMS Displacement 0.064067 0.001200 NO Predicted change in Energy=-1.508520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.084988 -0.478308 2.152224 2 6 0 3.396619 -0.930335 0.100425 3 6 0 2.539806 1.382084 0.538106 4 6 0 2.275860 -1.253447 0.949430 5 6 0 0.154176 0.764783 -0.604097 6 6 0 0.067394 -0.575526 -0.429177 7 6 0 3.403633 0.587571 -0.302232 8 6 0 2.416842 1.054044 1.934464 9 6 0 -0.622217 1.421232 0.489000 10 8 0 -1.159711 0.416330 1.319431 11 6 0 -0.779665 -0.828277 0.775662 12 8 0 -1.193306 -1.821468 1.347943 13 8 0 -0.880924 2.571179 0.797589 14 1 0 2.810526 -0.795270 2.951988 15 1 0 1.047356 -0.595083 2.562510 16 1 0 3.441915 -1.558757 -0.823205 17 1 0 4.358110 -1.075412 0.670312 18 1 0 1.920804 2.177254 0.107075 19 1 0 1.567550 -2.042424 0.679179 20 1 0 0.624836 1.325795 -1.411693 21 1 0 0.439386 -1.384556 -1.056952 22 1 0 4.479562 0.899220 -0.192331 23 1 0 3.132228 0.701840 -1.383763 24 1 0 1.636229 1.671496 2.447655 25 1 0 3.395477 1.209506 2.466749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.476809 0.000000 3 C 2.504655 2.504592 0.000000 4 C 1.443601 1.442675 2.680462 0.000000 5 C 3.587564 3.726019 2.716049 3.314852 0.000000 6 C 3.277768 3.389706 3.298589 2.690252 1.354457 7 C 2.983165 1.570421 1.443473 2.495572 3.268256 8 C 1.582924 2.874269 1.439634 2.512903 3.412861 9 C 3.701827 4.672463 3.162647 3.970486 1.492841 10 O 3.467274 4.905062 3.902509 3.837735 2.355352 11 C 3.197442 4.231750 3.995124 3.089854 2.305132 12 O 3.632926 4.839197 4.985449 3.537877 3.509253 13 O 4.464419 5.571716 3.630795 4.961462 2.509826 14 H 1.125386 2.914302 3.262052 2.122741 4.704859 15 H 1.121896 3.419546 3.199189 2.131829 3.560113 16 H 3.444096 1.118060 3.363855 2.143626 4.031882 17 H 2.778432 1.127068 3.059901 2.108404 4.762720 18 H 3.355830 3.440230 1.096013 3.550399 2.371037 19 H 2.209991 2.217475 3.562645 1.094178 3.394824 20 H 4.253037 3.880645 2.733495 3.866946 1.090168 21 H 3.718615 3.207970 3.822339 2.723123 2.214967 22 H 3.623328 2.146100 2.128228 3.285406 4.347021 23 H 3.872036 2.221872 2.123035 3.162326 3.079063 24 H 2.215925 3.921478 2.132273 3.347999 3.511667 25 H 2.159868 3.190363 2.116984 3.101925 4.487083 6 7 8 9 10 6 C 0.000000 7 C 3.535449 0.000000 8 C 3.709744 2.488807 0.000000 9 C 2.303401 4.186706 3.385273 0.000000 10 O 2.355249 4.845949 3.684654 1.410087 0.000000 11 C 1.494332 4.546038 3.886336 2.273160 1.410378 12 O 2.509958 5.445952 4.652498 3.402797 2.238231 13 O 3.507993 4.847859 3.803872 1.218415 2.234596 14 H 4.359511 3.585243 2.147161 4.771049 4.460493 15 H 3.148158 3.893258 2.233730 3.339527 2.727516 16 H 3.536862 2.208983 3.934748 5.207628 5.446726 17 H 4.457466 2.149972 3.146615 5.574026 5.752652 18 H 3.361620 2.212103 2.201591 2.680372 3.749698 19 H 2.372912 3.354288 3.447484 4.102214 3.727378 20 H 2.211583 3.081816 3.805509 2.275277 3.386853 21 H 1.089500 3.639458 4.336551 3.374821 3.383416 22 H 4.658132 1.125534 2.966824 5.173477 5.858329 23 H 3.454866 1.120905 3.412691 4.256833 5.080307 24 H 3.973225 3.443906 1.119807 2.999924 3.265825 25 H 4.759083 2.837979 1.124822 4.483100 4.763949 11 12 13 14 15 11 C 0.000000 12 O 1.218619 0.000000 13 O 3.401035 4.437997 0.000000 14 H 4.198447 4.433589 5.440700 0.000000 15 H 2.566167 2.828384 4.105901 1.816738 0.000000 16 H 4.572933 5.125248 6.194375 3.903030 4.257423 17 H 5.144794 5.642163 6.384458 2.771199 3.843465 18 H 4.095456 5.217969 2.912330 4.209635 3.804987 19 H 2.644405 2.849279 5.224402 2.875073 2.431529 20 H 3.375969 4.563605 2.949444 5.321453 4.434251 21 H 2.270244 2.939404 4.564032 4.694802 3.754118 22 H 5.619673 6.477346 5.701772 3.942552 4.647809 23 H 4.723058 5.704344 4.935394 4.598214 4.647771 24 H 3.857586 4.627789 3.141371 2.778175 2.344641 25 H 4.944103 5.612082 4.788304 2.144004 2.963003 16 17 18 19 20 16 H 0.000000 17 H 1.817588 0.000000 18 H 4.139683 4.103356 0.000000 19 H 2.450375 2.953374 4.272911 0.000000 20 H 4.074665 4.902843 2.170523 4.074966 0.000000 21 H 3.016648 4.293648 4.029398 2.172486 2.739751 22 H 2.741599 2.158257 2.875805 4.229966 4.065430 23 H 2.349560 2.980040 2.422187 3.772921 2.584011 24 H 4.938984 4.255948 2.411450 4.114052 4.004621 25 H 4.299912 3.061814 2.946058 4.136639 4.767839 21 22 23 24 25 21 H 0.000000 22 H 4.720829 0.000000 23 H 3.422170 1.809359 0.000000 24 H 4.801475 3.956069 4.225874 0.000000 25 H 5.280541 2.888292 3.892746 1.818998 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.096839 0.745011 1.413095 2 6 0 -2.551063 0.807175 -0.590889 3 6 0 -1.466224 -1.346538 0.085589 4 6 0 -1.420723 1.333081 0.135105 5 6 0 0.789666 -0.692835 -1.278432 6 6 0 0.763801 0.661363 -1.284087 7 6 0 -2.441864 -0.746380 -0.792792 8 6 0 -1.299563 -0.824873 1.416993 9 6 0 1.679258 -1.129951 -0.162129 10 8 0 2.166792 0.018411 0.495077 11 6 0 1.647213 1.142919 -0.179226 12 8 0 1.998940 2.234786 0.232047 13 8 0 2.057111 -2.202621 0.275066 14 1 0 -1.804645 1.105341 2.210381 15 1 0 -0.053752 1.001354 1.736992 16 1 0 -2.702067 1.299917 -1.583089 17 1 0 -3.490141 0.947359 0.016370 18 1 0 -0.801467 -2.138382 -0.278177 19 1 0 -0.802162 2.134529 -0.279969 20 1 0 0.329585 -1.394266 -1.974698 21 1 0 0.287243 1.345136 -1.985768 22 1 0 -3.477773 -1.128458 -0.574309 23 1 0 -2.219000 -0.982008 -1.865751 24 1 0 -0.440083 -1.301021 1.954158 25 1 0 -2.230454 -0.987934 2.026974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1718917 0.7182431 0.5864576 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.9397886246 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005517 -0.002329 0.000290 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.620374537738E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9999 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 0.000891809 -0.001809139 -0.000434943 2 6 -0.000277078 -0.004830503 0.002971080 3 6 -0.001311815 0.000339831 0.000251679 4 6 0.000700458 0.000188288 0.001178612 5 6 0.000908123 0.004344059 -0.000711839 6 6 -0.001979134 -0.005541048 0.000248933 7 6 -0.000109254 0.005059707 -0.002052775 8 6 0.000661660 0.001671077 -0.000138214 9 6 -0.000174757 0.000852368 0.000442260 10 8 -0.000635664 -0.001154078 -0.001011576 11 6 -0.000100785 0.000271765 0.000162793 12 8 0.000846250 -0.000227302 -0.000186416 13 8 0.000912157 0.000818399 -0.000643956 14 1 -0.000230984 0.000108547 0.000125221 15 1 0.000389847 0.000112369 -0.000173613 16 1 -0.000782390 0.000114129 -0.000177225 17 1 0.000208883 -0.000233651 -0.000578822 18 1 0.000243579 -0.000173366 0.000155215 19 1 -0.000242774 0.000102790 -0.000008927 20 1 -0.000389782 0.000419321 0.000401898 21 1 0.000182486 -0.000048046 -0.000142461 22 1 0.000003546 -0.000162316 0.000492329 23 1 0.000174975 0.000195077 -0.000353740 24 1 0.000029652 -0.000178000 0.000117996 25 1 0.000080992 -0.000240281 0.000066490 ------------------------------------------------------------------- Cartesian Forces: Max 0.005541048 RMS 0.001353924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004917037 RMS 0.000643427 Search for a saddle point. Step number 39 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03511 -0.00284 0.00097 0.00303 0.00520 Eigenvalues --- 0.01082 0.01365 0.01474 0.01790 0.01924 Eigenvalues --- 0.02373 0.02512 0.03016 0.03195 0.03605 Eigenvalues --- 0.03691 0.03714 0.03782 0.03802 0.03848 Eigenvalues --- 0.03970 0.04085 0.04232 0.04260 0.04535 Eigenvalues --- 0.04975 0.05275 0.05467 0.06448 0.06749 Eigenvalues --- 0.07172 0.07453 0.07861 0.08479 0.08627 Eigenvalues --- 0.09647 0.09751 0.11553 0.11866 0.12498 Eigenvalues --- 0.12983 0.14415 0.16786 0.22351 0.27845 Eigenvalues --- 0.28331 0.30743 0.33914 0.35615 0.36388 Eigenvalues --- 0.37483 0.37704 0.37800 0.38070 0.38073 Eigenvalues --- 0.38344 0.38762 0.39379 0.40390 0.42662 Eigenvalues --- 0.43099 0.44176 0.44918 0.49572 0.50592 Eigenvalues --- 0.68894 0.95689 1.29125 1.30659 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D6 D27 1 -0.62209 -0.59064 -0.12477 -0.12010 0.11064 D9 A15 D53 D92 D63 1 -0.11004 0.10994 -0.10616 0.10547 0.10478 RFO step: Lambda0=2.068719064D-05 Lambda=-3.36884736D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.07152659 RMS(Int)= 0.00259366 Iteration 2 RMS(Cart)= 0.00302514 RMS(Int)= 0.00109614 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00109612 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72801 -0.00064 0.00000 0.00130 0.00056 2.72857 R2 2.99129 0.00175 0.00000 -0.01055 -0.01144 2.97985 R3 2.12667 -0.00009 0.00000 0.00058 0.00058 2.12725 R4 2.12008 -0.00044 0.00000 0.00062 0.00062 2.12069 R5 2.72626 -0.00107 0.00000 -0.00702 -0.00640 2.71986 R6 2.96767 0.00482 0.00000 0.00275 0.00319 2.97086 R7 2.11283 0.00005 0.00000 0.00174 0.00174 2.11457 R8 2.12985 -0.00008 0.00000 -0.00333 -0.00333 2.12652 R9 5.13259 0.00010 0.00000 -0.07606 -0.07588 5.05671 R10 2.72777 -0.00010 0.00000 0.00285 0.00245 2.73022 R11 2.72051 0.00036 0.00000 0.00491 0.00486 2.72537 R12 2.07116 -0.00032 0.00000 -0.00012 -0.00012 2.07104 R13 5.08384 0.00095 0.00000 0.15612 0.15619 5.24003 R14 2.06770 0.00009 0.00000 0.00211 0.00211 2.06980 R15 2.55955 0.00492 0.00000 0.02402 0.02439 2.58394 R16 2.82106 -0.00058 0.00000 -0.00109 -0.00139 2.81967 R17 2.06012 -0.00025 0.00000 -0.00390 -0.00390 2.05621 R18 2.82388 -0.00096 0.00000 -0.01028 -0.01013 2.81375 R19 2.05886 0.00018 0.00000 -0.00147 -0.00147 2.05739 R20 2.12695 0.00001 0.00000 -0.00225 -0.00225 2.12470 R21 2.11820 0.00032 0.00000 0.00400 0.00400 2.12221 R22 2.11613 -0.00006 0.00000 0.00101 0.00101 2.11714 R23 2.12561 0.00007 0.00000 0.00319 0.00319 2.12879 R24 2.66468 0.00118 0.00000 0.00128 0.00134 2.66602 R25 2.30247 0.00042 0.00000 0.00182 0.00182 2.30429 R26 2.66523 0.00029 0.00000 0.00023 0.00057 2.66580 R27 2.30286 -0.00019 0.00000 0.00085 0.00085 2.30371 A1 1.95784 0.00052 0.00000 0.00618 0.00489 1.96273 A2 1.93440 -0.00004 0.00000 -0.00044 0.00012 1.93452 A3 1.95099 -0.00008 0.00000 -0.01522 -0.01510 1.93590 A4 1.80828 0.00001 0.00000 0.00404 0.00458 1.81285 A5 1.92300 -0.00043 0.00000 0.00312 0.00341 1.92641 A6 1.88291 0.00001 0.00000 0.00384 0.00360 1.88651 A7 1.95071 0.00021 0.00000 -0.00163 -0.00251 1.94820 A8 1.97332 -0.00036 0.00000 -0.01679 -0.01650 1.95682 A9 1.91382 0.00025 0.00000 0.01321 0.01300 1.92683 A10 1.90845 0.00004 0.00000 -0.01683 -0.01734 1.89111 A11 1.82374 -0.00020 0.00000 0.01453 0.01517 1.83891 A12 1.88683 0.00006 0.00000 0.01058 0.01066 1.89748 A13 1.72715 -0.00049 0.00000 -0.08490 -0.08675 1.64039 A14 1.85572 0.00071 0.00000 0.06079 0.06270 1.91842 A15 1.05116 -0.00005 0.00000 0.13036 0.13110 1.18227 A16 2.08330 -0.00022 0.00000 0.01571 0.01610 2.09939 A17 2.10408 -0.00025 0.00000 -0.00960 -0.00738 2.09670 A18 2.09270 0.00047 0.00000 0.00319 -0.00634 2.08636 A19 2.06324 -0.00028 0.00000 0.01840 0.01967 2.08291 A20 1.75495 0.00076 0.00000 0.05507 0.05505 1.81001 A21 2.10293 0.00039 0.00000 -0.01558 -0.01696 2.08597 A22 1.85431 -0.00047 0.00000 -0.10656 -0.10675 1.74755 A23 2.11652 -0.00011 0.00000 -0.00379 -0.00417 2.11235 A24 1.07438 -0.00020 0.00000 0.01611 0.01824 1.09261 A25 1.79966 -0.00001 0.00000 0.02923 0.02878 1.82845 A26 1.61975 0.00007 0.00000 -0.04122 -0.04188 1.57787 A27 1.38510 -0.00011 0.00000 -0.00726 -0.00686 1.37824 A28 1.88310 -0.00017 0.00000 0.00240 0.00330 1.88641 A29 2.25566 0.00062 0.00000 0.01777 0.01689 2.27255 A30 2.14204 -0.00045 0.00000 -0.01905 -0.01921 2.12282 A31 1.83687 -0.00034 0.00000 -0.03127 -0.03221 1.80466 A32 1.58034 0.00012 0.00000 -0.04596 -0.04496 1.53537 A33 1.39780 0.00007 0.00000 0.01201 0.01190 1.40970 A34 1.88369 -0.00042 0.00000 -0.00351 -0.00519 1.87850 A35 2.26338 0.00032 0.00000 0.01718 0.01693 2.28030 A36 2.13237 0.00011 0.00000 -0.00814 -0.00825 2.12412 A37 1.96067 -0.00057 0.00000 0.01582 0.01428 1.97495 A38 1.82024 -0.00011 0.00000 0.00868 0.00895 1.82919 A39 1.92287 0.00044 0.00000 -0.01845 -0.01802 1.90485 A40 1.94208 0.00021 0.00000 0.00978 0.01022 1.95230 A41 1.93982 0.00006 0.00000 -0.01597 -0.01580 1.92401 A42 1.87281 -0.00001 0.00000 0.00098 0.00087 1.87368 A43 1.95188 0.00021 0.00000 0.01500 0.01410 1.96598 A44 1.90137 -0.00018 0.00000 0.00218 0.00183 1.90320 A45 1.82461 -0.00021 0.00000 -0.00374 -0.00281 1.82180 A46 1.95887 0.00000 0.00000 -0.00060 -0.00013 1.95874 A47 1.93177 0.00011 0.00000 -0.01084 -0.01091 1.92086 A48 1.88959 0.00005 0.00000 -0.00257 -0.00274 1.88685 A49 1.89240 -0.00051 0.00000 -0.00757 -0.00851 1.88389 A50 2.36157 -0.00119 0.00000 -0.02002 -0.01960 2.34197 A51 2.02920 0.00170 0.00000 0.02766 0.02807 2.05727 A52 1.87456 0.00106 0.00000 0.00993 0.00945 1.88402 A53 1.89056 0.00005 0.00000 0.00086 0.00045 1.89101 A54 2.35873 -0.00078 0.00000 -0.01388 -0.01394 2.34479 A55 2.03386 0.00072 0.00000 0.01329 0.01320 2.04707 D1 0.67100 0.00026 0.00000 -0.00007 0.00025 0.67124 D2 -1.33638 0.00045 0.00000 0.08446 0.08489 -1.25149 D3 -2.43757 0.00029 0.00000 0.03316 0.03360 -2.40397 D4 -1.34088 -0.00005 0.00000 -0.00861 -0.00855 -1.34943 D5 2.93493 0.00014 0.00000 0.07593 0.07609 3.01102 D6 1.83374 -0.00002 0.00000 0.02463 0.02480 1.85854 D7 2.84110 0.00002 0.00000 -0.00290 -0.00310 2.83800 D8 0.83372 0.00021 0.00000 0.08163 0.08155 0.91527 D9 -0.26746 0.00005 0.00000 0.03033 0.03025 -0.23721 D10 0.22740 0.00002 0.00000 -0.04097 -0.04150 0.18590 D11 2.40285 0.00003 0.00000 -0.02974 -0.03036 2.37249 D12 -1.86355 -0.00010 0.00000 -0.03360 -0.03410 -1.89765 D13 2.31465 0.00025 0.00000 -0.03589 -0.03602 2.27862 D14 -1.79308 0.00026 0.00000 -0.02466 -0.02489 -1.81797 D15 0.22370 0.00013 0.00000 -0.02852 -0.02863 0.19507 D16 -1.95816 0.00007 0.00000 -0.02799 -0.02794 -1.98610 D17 0.21729 0.00009 0.00000 -0.01676 -0.01680 0.20049 D18 2.23408 -0.00004 0.00000 -0.02062 -0.02054 2.21354 D19 -0.94386 0.00002 0.00000 0.03151 0.03121 -0.91265 D20 1.00893 0.00049 0.00000 0.03613 0.03524 1.04418 D21 2.16444 0.00000 0.00000 -0.00223 -0.00290 2.16153 D22 -3.10628 0.00007 0.00000 0.06805 0.06811 -3.03818 D23 -1.15349 0.00055 0.00000 0.07267 0.07214 -1.08135 D24 0.00201 0.00005 0.00000 0.03431 0.03400 0.03601 D25 1.07004 0.00005 0.00000 0.05643 0.05649 1.12653 D26 3.02284 0.00053 0.00000 0.06105 0.06052 3.08336 D27 -2.10485 0.00003 0.00000 0.02269 0.02238 -2.08247 D28 0.28160 0.00004 0.00000 -0.00907 -0.00975 0.27185 D29 2.38695 -0.00008 0.00000 0.01674 0.01653 2.40347 D30 -1.89134 0.00004 0.00000 0.01408 0.01400 -1.87735 D31 2.48007 -0.00024 0.00000 -0.04462 -0.04518 2.43489 D32 -1.69777 -0.00036 0.00000 -0.01882 -0.01891 -1.71668 D33 0.30713 -0.00024 0.00000 -0.02147 -0.02143 0.28569 D34 -1.78675 -0.00025 0.00000 -0.03261 -0.03318 -1.81993 D35 0.31860 -0.00037 0.00000 -0.00681 -0.00691 0.31169 D36 2.32349 -0.00024 0.00000 -0.00946 -0.00944 2.31406 D37 1.06458 0.00048 0.00000 0.03525 0.03455 1.09913 D38 2.96879 0.00032 0.00000 0.03074 0.02989 2.99868 D39 -1.17127 -0.00015 0.00000 0.01969 0.01961 -1.15166 D40 -1.10476 0.00067 0.00000 0.03325 0.03512 -1.06964 D41 0.79945 0.00051 0.00000 0.02874 0.03046 0.82991 D42 2.94257 0.00004 0.00000 0.01769 0.02018 2.96276 D43 -3.12106 0.00047 0.00000 0.05290 0.04905 -3.07201 D44 -1.21685 0.00031 0.00000 0.04840 0.04439 -1.17246 D45 0.92628 -0.00015 0.00000 0.03735 0.03411 0.96039 D46 -1.37812 -0.00046 0.00000 -0.06861 -0.06889 -1.44701 D47 2.87154 -0.00010 0.00000 -0.09603 -0.09661 2.77493 D48 0.78543 -0.00026 0.00000 -0.09312 -0.09387 0.69156 D49 0.62084 -0.00002 0.00000 -0.04598 -0.04570 0.57514 D50 -1.41268 0.00034 0.00000 -0.07340 -0.07342 -1.48610 D51 2.78439 0.00018 0.00000 -0.07050 -0.07068 2.71371 D52 -2.43603 -0.00015 0.00000 -0.17274 -0.17177 -2.60780 D53 1.81363 0.00021 0.00000 -0.20017 -0.19948 1.61415 D54 -0.27248 0.00005 0.00000 -0.19726 -0.19675 -0.46923 D55 1.04014 -0.00020 0.00000 0.01856 0.01699 1.05714 D56 -1.10294 -0.00012 0.00000 0.00498 0.00403 -1.09891 D57 3.06698 -0.00027 0.00000 0.01632 0.01521 3.08218 D58 -0.88926 0.00002 0.00000 0.07421 0.07376 -0.81550 D59 -3.03234 0.00010 0.00000 0.06063 0.06080 -2.97154 D60 1.13757 -0.00004 0.00000 0.07198 0.07198 1.20955 D61 2.16817 0.00011 0.00000 0.19950 0.19902 2.36719 D62 0.02509 0.00020 0.00000 0.18592 0.18606 0.21115 D63 -2.08818 0.00005 0.00000 0.19727 0.19724 -1.89094 D64 1.06034 -0.00057 0.00000 -0.02313 -0.02341 1.03693 D65 -0.83794 -0.00013 0.00000 -0.00289 -0.00387 -0.84181 D66 -2.97792 -0.00021 0.00000 -0.00263 -0.00335 -2.98127 D67 -1.09904 -0.00042 0.00000 -0.02534 -0.02431 -1.12335 D68 -2.99732 0.00001 0.00000 -0.00510 -0.00477 -3.00209 D69 1.14588 -0.00007 0.00000 -0.00484 -0.00425 1.14164 D70 3.13871 -0.00049 0.00000 -0.07076 -0.07004 3.06867 D71 1.24043 -0.00006 0.00000 -0.05051 -0.05050 1.18993 D72 -0.89955 -0.00014 0.00000 -0.05025 -0.04998 -0.94953 D73 0.03923 0.00005 0.00000 -0.00989 -0.01190 0.02733 D74 1.70875 -0.00007 0.00000 -0.07228 -0.07311 1.63564 D75 -1.52586 0.00015 0.00000 -0.00452 -0.00483 -1.53069 D76 -1.65993 0.00002 0.00000 0.02384 0.02259 -1.63734 D77 0.00959 -0.00009 0.00000 -0.03855 -0.03862 -0.02903 D78 3.05817 0.00012 0.00000 0.02921 0.02966 3.08783 D79 1.55548 0.00001 0.00000 0.00752 0.00624 1.56172 D80 -3.05819 -0.00010 0.00000 -0.05487 -0.05497 -3.11315 D81 -0.00961 0.00012 0.00000 0.01289 0.01331 0.00370 D82 -1.81993 -0.00018 0.00000 -0.01890 -0.01812 -1.83805 D83 1.32738 -0.00015 0.00000 -0.03606 -0.03544 1.29194 D84 0.00820 -0.00018 0.00000 -0.00189 -0.00169 0.00651 D85 -3.12767 -0.00015 0.00000 -0.01905 -0.01900 3.13651 D86 3.08184 -0.00012 0.00000 0.01494 0.01472 3.09656 D87 -0.05403 -0.00009 0.00000 -0.00222 -0.00259 -0.05663 D88 1.82967 -0.00002 0.00000 0.01787 0.01753 1.84720 D89 -1.32130 0.00003 0.00000 0.05649 0.05601 -1.26528 D90 -0.02435 0.00034 0.00000 0.06688 0.06657 0.04222 D91 3.10786 0.00039 0.00000 0.10550 0.10506 -3.07026 D92 -3.08140 0.00013 0.00000 0.00368 0.00408 -3.07731 D93 0.05082 0.00018 0.00000 0.04229 0.04257 0.09339 D94 -0.02332 0.00038 0.00000 0.04370 0.04348 0.02017 D95 3.11379 0.00035 0.00000 0.05700 0.05738 -3.11202 D96 0.02902 -0.00042 0.00000 -0.06650 -0.06674 -0.03773 D97 -3.10518 -0.00045 0.00000 -0.09679 -0.09756 3.08045 Item Value Threshold Converged? Maximum Force 0.004917 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.357883 0.001800 NO RMS Displacement 0.072589 0.001200 NO Predicted change in Energy=-1.738094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135713 -0.491174 2.224832 2 6 0 3.347330 -0.934803 0.096858 3 6 0 2.490723 1.382646 0.587692 4 6 0 2.294982 -1.270292 1.019657 5 6 0 0.206067 0.762440 -0.659752 6 6 0 0.078071 -0.589573 -0.500520 7 6 0 3.308286 0.586351 -0.298231 8 6 0 2.393644 1.046125 1.986723 9 6 0 -0.577254 1.432085 0.419306 10 8 0 -1.160557 0.427651 1.220069 11 6 0 -0.757588 -0.824057 0.709325 12 8 0 -1.114960 -1.817615 1.318634 13 8 0 -0.783845 2.594841 0.722957 14 1 0 2.907384 -0.778536 2.992382 15 1 0 1.120201 -0.651910 2.674591 16 1 0 3.295696 -1.543724 -0.840516 17 1 0 4.353588 -1.092834 0.575167 18 1 0 1.970980 2.269659 0.207988 19 1 0 1.576584 -2.065124 0.792031 20 1 0 0.716814 1.333493 -1.432411 21 1 0 0.456559 -1.413665 -1.102961 22 1 0 4.383533 0.914647 -0.283703 23 1 0 2.942844 0.682852 -1.355739 24 1 0 1.597729 1.635742 2.510210 25 1 0 3.374950 1.248247 2.501704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.488593 0.000000 3 C 2.513456 2.518981 0.000000 4 C 1.443897 1.439287 2.694993 0.000000 5 C 3.689974 3.649743 2.675897 3.363923 0.000000 6 C 3.416302 3.341272 3.300719 2.772907 1.367361 7 C 2.983594 1.572110 1.444768 2.492135 3.128173 8 C 1.576868 2.899170 1.442206 2.512119 3.445258 9 C 3.784051 4.594398 3.072993 3.989110 1.492107 10 O 3.566397 4.841377 3.826717 3.855376 2.348078 11 C 3.283103 4.151834 3.928849 3.100582 2.306508 12 O 3.625951 4.710002 4.876156 3.466504 3.509388 13 O 4.505878 5.469643 3.494354 4.950399 2.499900 14 H 1.125694 2.932922 3.259884 2.123324 4.796854 15 H 1.122223 3.418310 3.220698 2.121630 3.735487 16 H 3.442351 1.118982 3.354310 2.129891 3.859647 17 H 2.828844 1.125304 3.098132 2.113509 4.708396 18 H 3.423010 3.489307 1.095947 3.646236 2.477821 19 H 2.200651 2.212788 3.572747 1.095293 3.461374 20 H 4.326443 3.795187 2.688864 3.909341 1.088102 21 H 3.839890 3.166296 3.849089 2.811736 2.234863 22 H 3.649901 2.153836 2.135669 3.291618 4.197118 23 H 3.853607 2.211437 2.114486 3.142770 2.825010 24 H 2.212383 3.936124 2.134846 3.339602 3.570439 25 H 2.153590 3.248039 2.112667 3.115419 4.502513 6 7 8 9 10 6 C 0.000000 7 C 3.443546 0.000000 8 C 3.771441 2.503793 0.000000 9 C 2.315735 4.040736 3.381124 0.000000 10 O 2.351461 4.722391 3.688173 1.410798 0.000000 11 C 1.488971 4.419926 3.880669 2.281843 1.410680 12 O 2.498146 5.287571 4.577953 3.414450 2.247891 13 O 3.518563 4.671444 3.753939 1.219379 2.255160 14 H 4.499010 3.584937 2.145849 4.863154 4.598275 15 H 3.342342 3.893415 2.231175 3.508660 2.912549 16 H 3.373294 2.198056 3.938819 5.044039 5.290607 17 H 4.437389 2.162208 3.226301 5.541905 5.756177 18 H 3.501470 2.208657 2.199905 2.690666 3.771449 19 H 2.468498 3.349296 3.431435 4.124126 3.726806 20 H 2.230380 2.925801 3.819008 2.261237 3.373533 21 H 1.088722 3.574913 4.398752 3.388858 3.376681 22 H 4.565818 1.124342 3.021884 5.037001 5.765018 23 H 3.249214 1.123024 3.406706 4.012883 4.851579 24 H 4.040530 3.451748 1.120342 3.023889 3.275987 25 H 4.822898 2.877879 1.126507 4.471028 4.784014 11 12 13 14 15 11 C 0.000000 12 O 1.219069 0.000000 13 O 3.419026 4.464777 0.000000 14 H 4.318153 4.478881 5.491369 0.000000 15 H 2.723599 2.862417 4.239770 1.819629 0.000000 16 H 4.398754 4.918418 6.017875 3.927774 4.228959 17 H 5.119996 5.566244 6.325662 2.834293 3.880308 18 H 4.155418 5.240455 2.821347 4.233343 3.917080 19 H 2.644890 2.753722 5.224143 2.875393 2.397810 20 H 3.378745 4.566522 2.913518 5.370108 4.579521 21 H 2.259684 2.914956 4.576100 4.814745 3.910319 22 H 5.517275 6.345563 5.526139 3.972231 4.674927 23 H 4.497606 5.465380 4.675991 4.587272 4.620300 24 H 3.852443 4.550188 3.128264 2.788624 2.342734 25 H 4.958320 5.564032 4.719410 2.137108 2.953706 16 17 18 19 20 16 H 0.000000 17 H 1.823896 0.000000 18 H 4.170865 4.137390 0.000000 19 H 2.427429 2.950276 4.391696 0.000000 20 H 3.908880 4.810775 2.267212 4.151860 0.000000 21 H 2.854206 4.255101 4.192723 2.295615 2.779054 22 H 2.745362 2.183697 2.810378 4.232635 3.865202 23 H 2.312487 2.978533 2.430579 3.745791 2.320436 24 H 4.921327 4.334083 2.416897 4.080318 4.051127 25 H 4.355665 3.185897 2.876725 4.139508 4.748707 21 22 23 24 25 21 H 0.000000 22 H 4.638248 0.000000 23 H 3.262038 1.810684 0.000000 24 H 4.863759 4.010814 4.202725 0.000000 25 H 5.347559 2.981111 3.922532 1.818994 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.203524 0.758882 1.448877 2 6 0 -2.485421 0.752360 -0.684147 3 6 0 -1.375391 -1.363515 0.113455 4 6 0 -1.463122 1.329824 0.148311 5 6 0 0.810915 -0.697416 -1.278235 6 6 0 0.793436 0.669148 -1.321542 7 6 0 -2.286783 -0.797831 -0.854387 8 6 0 -1.296153 -0.815259 1.445031 9 6 0 1.677176 -1.113579 -0.136840 10 8 0 2.158884 0.054169 0.491390 11 6 0 1.615285 1.166936 -0.184086 12 8 0 1.870961 2.271825 0.263102 13 8 0 2.013054 -2.190237 0.326710 14 1 0 -1.991183 1.073719 2.188916 15 1 0 -0.205378 1.090593 1.840105 16 1 0 -2.513197 1.217820 -1.701347 17 1 0 -3.496195 0.872468 -0.204335 18 1 0 -0.767637 -2.237164 -0.148215 19 1 0 -0.838551 2.153468 -0.213887 20 1 0 0.354626 -1.427189 -1.943965 21 1 0 0.319368 1.350427 -2.026123 22 1 0 -3.319690 -1.231879 -0.760305 23 1 0 -1.927649 -1.010740 -1.896921 24 1 0 -0.433737 -1.233643 2.024996 25 1 0 -2.242486 -1.041245 2.012837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1419029 0.7366954 0.6020127 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4795302390 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.005231 0.011420 -0.009670 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.493169672819E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 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 0.000916224 -0.000982380 -0.000913314 2 6 0.000877513 0.001015463 -0.001121800 3 6 0.000482998 0.001717895 0.001726099 4 6 -0.003918390 0.001079073 0.002072923 5 6 0.001322828 -0.009953517 0.001400499 6 6 0.004392380 0.011133085 0.001110760 7 6 -0.001062453 -0.000483331 -0.001793472 8 6 0.001605950 -0.000617369 -0.001251657 9 6 0.001547735 -0.003005119 -0.001420374 10 8 -0.001929725 0.002044899 0.003551412 11 6 0.000149579 0.001258917 -0.001213488 12 8 -0.001611901 0.001645236 0.000626893 13 8 -0.001464228 -0.003529615 0.001295987 14 1 -0.000655988 -0.000590114 0.000213876 15 1 0.000422515 0.000719096 0.000453473 16 1 0.001148239 -0.001146079 0.000133138 17 1 0.000269625 0.000036770 -0.000447101 18 1 -0.003616096 -0.002340822 -0.001046014 19 1 -0.000933941 0.000244504 -0.000970882 20 1 -0.000201597 -0.000722743 -0.001714786 21 1 0.000346260 0.001220528 -0.001167858 22 1 0.000223969 -0.000404899 0.001430701 23 1 0.001517256 0.001391618 -0.000645470 24 1 0.000286116 0.000395742 -0.000479799 25 1 -0.000114867 -0.000126837 0.000170254 ------------------------------------------------------------------- Cartesian Forces: Max 0.011133085 RMS 0.002274949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011140470 RMS 0.001294857 Search for a saddle point. Step number 40 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03542 0.00071 0.00287 0.00382 0.00860 Eigenvalues --- 0.01104 0.01363 0.01507 0.01786 0.01924 Eigenvalues --- 0.02375 0.02537 0.03012 0.03187 0.03611 Eigenvalues --- 0.03694 0.03734 0.03768 0.03800 0.03848 Eigenvalues --- 0.03981 0.04103 0.04248 0.04261 0.04546 Eigenvalues --- 0.05015 0.05296 0.05481 0.06465 0.06754 Eigenvalues --- 0.07176 0.07469 0.07876 0.08485 0.08621 Eigenvalues --- 0.09652 0.09776 0.11541 0.11856 0.12383 Eigenvalues --- 0.12945 0.14397 0.16795 0.22495 0.27906 Eigenvalues --- 0.28381 0.30763 0.33975 0.35627 0.36432 Eigenvalues --- 0.37483 0.37705 0.37800 0.38072 0.38095 Eigenvalues --- 0.38345 0.38881 0.39392 0.40410 0.42758 Eigenvalues --- 0.43105 0.44516 0.44990 0.49597 0.50765 Eigenvalues --- 0.69102 0.95667 1.29162 1.30675 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D63 A15 1 -0.60206 -0.59720 -0.12633 0.12384 0.12305 D78 D54 D6 D27 D62 1 -0.12275 -0.11691 -0.11596 0.11196 0.10667 RFO step: Lambda0=7.880947258D-05 Lambda=-2.64740401D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04053465 RMS(Int)= 0.00105241 Iteration 2 RMS(Cart)= 0.00117724 RMS(Int)= 0.00037340 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00037340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72857 -0.00139 0.00000 -0.00421 -0.00435 2.72422 R2 2.97985 -0.00049 0.00000 0.01019 0.00992 2.98977 R3 2.12725 -0.00015 0.00000 -0.00083 -0.00083 2.12643 R4 2.12069 -0.00030 0.00000 -0.00064 -0.00064 2.12006 R5 2.71986 0.00264 0.00000 0.00335 0.00358 2.72344 R6 2.97086 -0.00025 0.00000 0.00306 0.00334 2.97420 R7 2.11457 0.00046 0.00000 -0.00026 -0.00026 2.11431 R8 2.12652 0.00005 0.00000 0.00120 0.00120 2.12772 R9 5.05671 -0.00137 0.00000 0.03476 0.03468 5.09139 R10 2.73022 0.00036 0.00000 -0.00181 -0.00186 2.72836 R11 2.72537 -0.00138 0.00000 -0.00569 -0.00579 2.71958 R12 2.07104 0.00018 0.00000 0.00031 0.00031 2.07135 R13 5.24003 -0.00171 0.00000 -0.08620 -0.08611 5.15393 R14 2.06980 0.00064 0.00000 -0.00037 -0.00037 2.06943 R15 2.58394 -0.01114 0.00000 -0.01778 -0.01786 2.56608 R16 2.81967 0.00084 0.00000 0.00174 0.00164 2.82131 R17 2.05621 0.00074 0.00000 0.00309 0.00309 2.05930 R18 2.81375 0.00278 0.00000 0.00672 0.00675 2.82050 R19 2.05739 -0.00016 0.00000 0.00136 0.00136 2.05874 R20 2.12470 0.00011 0.00000 0.00179 0.00179 2.12649 R21 2.12221 0.00023 0.00000 -0.00314 -0.00314 2.11906 R22 2.11714 -0.00022 0.00000 -0.00019 -0.00019 2.11695 R23 2.12879 -0.00004 0.00000 -0.00210 -0.00210 2.12669 R24 2.66602 -0.00273 0.00000 -0.00101 -0.00095 2.66507 R25 2.30429 -0.00279 0.00000 -0.00157 -0.00157 2.30272 R26 2.66580 -0.00194 0.00000 -0.00148 -0.00134 2.66446 R27 2.30371 -0.00056 0.00000 -0.00070 -0.00070 2.30300 A1 1.96273 -0.00059 0.00000 -0.00305 -0.00323 1.95950 A2 1.93452 0.00005 0.00000 0.00094 0.00107 1.93559 A3 1.93590 0.00069 0.00000 0.01195 0.01191 1.94781 A4 1.81285 0.00101 0.00000 0.00034 0.00045 1.81330 A5 1.92641 -0.00075 0.00000 -0.00836 -0.00833 1.91808 A6 1.88651 -0.00042 0.00000 -0.00277 -0.00283 1.88368 A7 1.94820 -0.00090 0.00000 0.00386 0.00364 1.95184 A8 1.95682 0.00058 0.00000 0.00674 0.00674 1.96356 A9 1.92683 0.00012 0.00000 -0.00274 -0.00273 1.92409 A10 1.89111 0.00005 0.00000 0.00963 0.00963 1.90074 A11 1.83891 0.00081 0.00000 -0.00896 -0.00891 1.82999 A12 1.89748 -0.00065 0.00000 -0.00966 -0.00964 1.88784 A13 1.64039 0.00052 0.00000 0.05375 0.05321 1.69360 A14 1.91842 -0.00052 0.00000 -0.03348 -0.03273 1.88569 A15 1.18227 -0.00059 0.00000 -0.08305 -0.08284 1.09942 A16 2.09939 0.00033 0.00000 -0.00832 -0.00836 2.09104 A17 2.09670 -0.00027 0.00000 0.00326 0.00431 2.10101 A18 2.08636 -0.00004 0.00000 0.00761 0.00437 2.09072 A19 2.08291 0.00023 0.00000 -0.01039 -0.01034 2.07257 A20 1.81001 -0.00049 0.00000 -0.01573 -0.01544 1.79457 A21 2.08597 0.00011 0.00000 0.00839 0.00793 2.09390 A22 1.74755 0.00036 0.00000 0.04843 0.04817 1.79573 A23 2.11235 -0.00033 0.00000 0.00257 0.00294 2.11529 A24 1.09261 0.00014 0.00000 -0.02309 -0.02276 1.06985 A25 1.82845 0.00075 0.00000 -0.01508 -0.01519 1.81325 A26 1.57787 0.00005 0.00000 0.01964 0.01939 1.59726 A27 1.37824 -0.00015 0.00000 0.00881 0.00892 1.38716 A28 1.88641 -0.00079 0.00000 -0.00471 -0.00440 1.88201 A29 2.27255 -0.00012 0.00000 -0.01147 -0.01179 2.26076 A30 2.12282 0.00089 0.00000 0.01560 0.01554 2.13837 A31 1.80466 0.00111 0.00000 0.01806 0.01789 1.82255 A32 1.53537 0.00011 0.00000 0.02724 0.02744 1.56282 A33 1.40970 -0.00025 0.00000 -0.00773 -0.00778 1.40192 A34 1.87850 0.00037 0.00000 0.00485 0.00440 1.88290 A35 2.28030 -0.00089 0.00000 -0.01777 -0.01793 2.26237 A36 2.12412 0.00050 0.00000 0.01213 0.01212 2.13624 A37 1.97495 -0.00050 0.00000 -0.00834 -0.00900 1.96595 A38 1.82919 0.00042 0.00000 -0.00796 -0.00804 1.82114 A39 1.90485 0.00028 0.00000 0.01179 0.01203 1.91688 A40 1.95230 -0.00024 0.00000 -0.01158 -0.01154 1.94076 A41 1.92401 0.00028 0.00000 0.01590 0.01604 1.94005 A42 1.87368 -0.00021 0.00000 -0.00023 -0.00022 1.87347 A43 1.96598 0.00017 0.00000 -0.00543 -0.00570 1.96027 A44 1.90320 -0.00046 0.00000 -0.00164 -0.00180 1.90140 A45 1.82180 0.00067 0.00000 0.00057 0.00088 1.82268 A46 1.95874 -0.00036 0.00000 -0.00399 -0.00384 1.95490 A47 1.92086 0.00005 0.00000 0.01038 0.01035 1.93122 A48 1.88685 -0.00002 0.00000 0.00067 0.00063 1.88749 A49 1.88389 0.00347 0.00000 0.00882 0.00851 1.89240 A50 2.34197 0.00159 0.00000 0.01471 0.01483 2.35681 A51 2.05727 -0.00505 0.00000 -0.02342 -0.02329 2.03398 A52 1.88402 -0.00473 0.00000 -0.00888 -0.00897 1.87505 A53 1.89101 0.00171 0.00000 0.00151 0.00138 1.89239 A54 2.34479 0.00162 0.00000 0.01108 0.01107 2.35586 A55 2.04707 -0.00332 0.00000 -0.01216 -0.01217 2.03490 D1 0.67124 0.00087 0.00000 0.02257 0.02261 0.69386 D2 -1.25149 0.00065 0.00000 -0.02172 -0.02147 -1.27297 D3 -2.40397 0.00074 0.00000 0.01273 0.01283 -2.39114 D4 -1.34943 -0.00006 0.00000 0.02344 0.02338 -1.32605 D5 3.01102 -0.00027 0.00000 -0.02085 -0.02071 2.99031 D6 1.85854 -0.00019 0.00000 0.01361 0.01360 1.87214 D7 2.83800 -0.00002 0.00000 0.01840 0.01829 2.85629 D8 0.91527 -0.00024 0.00000 -0.02589 -0.02580 0.88947 D9 -0.23721 -0.00016 0.00000 0.00857 0.00851 -0.22870 D10 0.18590 0.00012 0.00000 -0.00850 -0.00867 0.17723 D11 2.37249 -0.00056 0.00000 -0.01883 -0.01903 2.35346 D12 -1.89765 -0.00045 0.00000 -0.01850 -0.01867 -1.91632 D13 2.27862 0.00050 0.00000 -0.00876 -0.00879 2.26983 D14 -1.81797 -0.00018 0.00000 -0.01909 -0.01916 -1.83713 D15 0.19507 -0.00007 0.00000 -0.01876 -0.01879 0.17628 D16 -1.98610 0.00021 0.00000 -0.01557 -0.01557 -2.00167 D17 0.20049 -0.00047 0.00000 -0.02590 -0.02593 0.17456 D18 2.21354 -0.00036 0.00000 -0.02557 -0.02557 2.18797 D19 -0.91265 -0.00099 0.00000 -0.00568 -0.00561 -0.91826 D20 1.04418 -0.00125 0.00000 0.00361 0.00375 1.04793 D21 2.16153 -0.00084 0.00000 0.00452 0.00448 2.16601 D22 -3.03818 -0.00082 0.00000 -0.02581 -0.02580 -3.06397 D23 -1.08135 -0.00107 0.00000 -0.01651 -0.01643 -1.09778 D24 0.03601 -0.00066 0.00000 -0.01560 -0.01570 0.02030 D25 1.12653 -0.00046 0.00000 -0.01615 -0.01614 1.11039 D26 3.08336 -0.00072 0.00000 -0.00685 -0.00678 3.07658 D27 -2.08247 -0.00031 0.00000 -0.00594 -0.00605 -2.08852 D28 0.27185 -0.00006 0.00000 -0.02820 -0.02831 0.24354 D29 2.40347 -0.00037 0.00000 -0.05266 -0.05275 2.35072 D30 -1.87735 -0.00027 0.00000 -0.05163 -0.05169 -1.92903 D31 2.43489 0.00011 0.00000 -0.01034 -0.01036 2.42453 D32 -1.71668 -0.00020 0.00000 -0.03480 -0.03480 -1.75148 D33 0.28569 -0.00011 0.00000 -0.03377 -0.03374 0.25195 D34 -1.81993 -0.00021 0.00000 -0.02149 -0.02152 -1.84146 D35 0.31169 -0.00052 0.00000 -0.04595 -0.04596 0.26573 D36 2.31406 -0.00042 0.00000 -0.04492 -0.04490 2.26916 D37 1.09913 0.00067 0.00000 -0.00865 -0.00904 1.09009 D38 2.99868 -0.00006 0.00000 -0.00950 -0.00984 2.98883 D39 -1.15166 0.00085 0.00000 0.00105 0.00098 -1.15068 D40 -1.06964 0.00022 0.00000 -0.01442 -0.01388 -1.08352 D41 0.82991 -0.00051 0.00000 -0.01526 -0.01469 0.81522 D42 2.96276 0.00041 0.00000 -0.00472 -0.00386 2.95890 D43 -3.07201 0.00025 0.00000 -0.01483 -0.01624 -3.08825 D44 -1.17246 -0.00049 0.00000 -0.01567 -0.01705 -1.18951 D45 0.96039 0.00043 0.00000 -0.00513 -0.00622 0.95417 D46 -1.44701 0.00085 0.00000 0.05661 0.05623 -1.39078 D47 2.77493 0.00082 0.00000 0.08062 0.08029 2.85522 D48 0.69156 0.00106 0.00000 0.07781 0.07745 0.76901 D49 0.57514 0.00069 0.00000 0.04970 0.04977 0.62491 D50 -1.48610 0.00066 0.00000 0.07372 0.07382 -1.41228 D51 2.71371 0.00090 0.00000 0.07091 0.07099 2.78469 D52 -2.60780 0.00118 0.00000 0.12192 0.12199 -2.48580 D53 1.61415 0.00115 0.00000 0.14594 0.14605 1.76020 D54 -0.46923 0.00139 0.00000 0.14312 0.14321 -0.32601 D55 1.05714 -0.00086 0.00000 0.00890 0.00838 1.06552 D56 -1.09891 -0.00011 0.00000 0.01832 0.01800 -1.08091 D57 3.08218 0.00011 0.00000 0.01297 0.01262 3.09480 D58 -0.81550 -0.00133 0.00000 -0.03135 -0.03147 -0.84697 D59 -2.97154 -0.00058 0.00000 -0.02193 -0.02185 -2.99339 D60 1.20955 -0.00036 0.00000 -0.02728 -0.02724 1.18231 D61 2.36719 -0.00181 0.00000 -0.10304 -0.10327 2.26392 D62 0.21115 -0.00106 0.00000 -0.09362 -0.09365 0.11750 D63 -1.89094 -0.00084 0.00000 -0.09897 -0.09904 -1.98998 D64 1.03693 0.00022 0.00000 0.01573 0.01599 1.05292 D65 -0.84181 -0.00023 0.00000 0.00355 0.00346 -0.83835 D66 -2.98127 -0.00075 0.00000 -0.00413 -0.00414 -2.98542 D67 -1.12335 0.00001 0.00000 0.01307 0.01337 -1.10997 D68 -3.00209 -0.00044 0.00000 0.00089 0.00085 -3.00124 D69 1.14164 -0.00096 0.00000 -0.00678 -0.00676 1.13488 D70 3.06867 0.00057 0.00000 0.03204 0.03249 3.10115 D71 1.18993 0.00012 0.00000 0.01985 0.01996 1.20989 D72 -0.94953 -0.00040 0.00000 0.01218 0.01235 -0.93718 D73 0.02733 0.00004 0.00000 0.00120 0.00059 0.02791 D74 1.63564 0.00062 0.00000 0.03770 0.03747 1.67311 D75 -1.53069 -0.00037 0.00000 0.00012 0.00015 -1.53054 D76 -1.63734 -0.00005 0.00000 -0.01355 -0.01394 -1.65129 D77 -0.02903 0.00053 0.00000 0.02296 0.02294 -0.00609 D78 3.08783 -0.00046 0.00000 -0.01463 -0.01438 3.07345 D79 1.56172 0.00044 0.00000 -0.00236 -0.00281 1.55891 D80 -3.11315 0.00102 0.00000 0.03415 0.03407 -3.07908 D81 0.00370 0.00003 0.00000 -0.00344 -0.00325 0.00046 D82 -1.83805 -0.00087 0.00000 0.00580 0.00609 -1.83196 D83 1.29194 -0.00032 0.00000 0.01726 0.01751 1.30945 D84 0.00651 -0.00014 0.00000 -0.00390 -0.00382 0.00270 D85 3.13651 0.00041 0.00000 0.00756 0.00760 -3.13908 D86 3.09656 -0.00061 0.00000 -0.01493 -0.01502 3.08155 D87 -0.05663 -0.00006 0.00000 -0.00347 -0.00360 -0.06023 D88 1.84720 0.00060 0.00000 -0.00660 -0.00665 1.84055 D89 -1.26528 0.00028 0.00000 -0.02557 -0.02570 -1.29099 D90 0.04222 -0.00061 0.00000 -0.03443 -0.03465 0.00757 D91 -3.07026 -0.00094 0.00000 -0.05340 -0.05370 -3.12396 D92 -3.07731 0.00030 0.00000 -0.00041 -0.00010 -3.07742 D93 0.09339 -0.00003 0.00000 -0.01938 -0.01915 0.07424 D94 0.02017 -0.00030 0.00000 -0.01796 -0.01807 0.00210 D95 -3.11202 -0.00078 0.00000 -0.02751 -0.02733 -3.13935 D96 -0.03773 0.00066 0.00000 0.03203 0.03198 -0.00575 D97 3.08045 0.00100 0.00000 0.04769 0.04744 3.12789 Item Value Threshold Converged? Maximum Force 0.011140 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.265138 0.001800 NO RMS Displacement 0.040132 0.001200 NO Predicted change in Energy=-1.522885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.126050 -0.489629 2.192132 2 6 0 3.364695 -0.934801 0.089430 3 6 0 2.512320 1.380573 0.562273 4 6 0 2.283622 -1.261393 0.984762 5 6 0 0.180338 0.758411 -0.635118 6 6 0 0.071683 -0.583733 -0.459705 7 6 0 3.366571 0.591753 -0.293608 8 6 0 2.398178 1.051311 1.958584 9 6 0 -0.599898 1.425779 0.448772 10 8 0 -1.167312 0.428289 1.268516 11 6 0 -0.774276 -0.821246 0.746788 12 8 0 -1.164959 -1.809083 1.344088 13 8 0 -0.835097 2.581397 0.755505 14 1 0 2.892516 -0.785908 2.960864 15 1 0 1.109608 -0.633580 2.644630 16 1 0 3.342549 -1.543922 -0.848807 17 1 0 4.355461 -1.106427 0.596057 18 1 0 1.927959 2.210744 0.148994 19 1 0 1.557872 -2.042966 0.736427 20 1 0 0.670819 1.316267 -1.432457 21 1 0 0.450694 -1.397967 -1.076353 22 1 0 4.443161 0.903221 -0.192505 23 1 0 3.083149 0.713772 -1.371677 24 1 0 1.593440 1.643560 2.465118 25 1 0 3.368331 1.249048 2.493582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480680 0.000000 3 C 2.510638 2.512186 0.000000 4 C 1.441593 1.441181 2.685291 0.000000 5 C 3.651951 3.678595 2.694248 3.335779 0.000000 6 C 3.355819 3.356893 3.295398 2.727340 1.357913 7 C 2.981138 1.573876 1.443785 2.498231 3.208813 8 C 1.582117 2.893532 1.439141 2.511982 3.425185 9 C 3.760171 4.628116 3.114615 3.977796 1.492973 10 O 3.541451 4.877227 3.865917 3.852854 2.355624 11 C 3.257435 4.192386 3.960274 3.098564 2.305704 12 O 3.645666 4.780826 4.930266 3.510240 3.509859 13 O 4.501499 5.517749 3.561533 4.954392 2.507632 14 H 1.125256 2.913804 3.254448 2.121749 4.761504 15 H 1.121887 3.421286 3.218793 2.127820 3.682110 16 H 3.440744 1.118843 3.351582 2.136148 3.917394 17 H 2.810368 1.125941 3.095719 2.113675 4.735511 18 H 3.392000 3.458642 1.096111 3.588974 2.403806 19 H 2.203352 2.216133 3.558359 1.095098 3.409758 20 H 4.303093 3.826279 2.715549 3.884381 1.089736 21 H 3.783502 3.172535 3.828274 2.761606 2.217599 22 H 3.604931 2.149628 2.127369 3.276450 4.288185 23 H 3.881359 2.220787 2.123825 3.176999 2.995133 24 H 2.215556 3.927999 2.129395 3.332650 3.520200 25 H 2.158039 3.247946 2.116603 3.123371 4.493638 6 7 8 9 10 6 C 0.000000 7 C 3.502234 0.000000 8 C 3.732837 2.494263 0.000000 9 C 2.305318 4.120632 3.377605 0.000000 10 O 2.355004 4.798234 3.684708 1.410293 0.000000 11 C 1.492543 4.497289 3.878064 2.273399 1.409969 12 O 2.506877 5.383384 4.610358 3.403706 2.238649 13 O 3.509563 4.765851 3.773941 1.218547 2.238174 14 H 4.438273 3.565707 2.150421 4.837264 4.562951 15 H 3.273632 3.902379 2.229334 3.461959 2.864545 16 H 3.431024 2.206792 3.938085 5.103501 5.358313 17 H 4.442814 2.157133 3.216095 5.566807 5.771358 18 H 3.409601 2.210573 2.200001 2.663850 3.743151 19 H 2.401843 3.357694 3.431374 4.095230 3.717101 20 H 2.217028 3.014793 3.814856 2.272827 3.385630 21 H 1.089440 3.615800 4.359185 3.376876 3.384015 22 H 4.625175 1.125291 2.971711 5.110454 5.817005 23 H 3.403548 1.121361 3.416687 4.169631 5.011840 24 H 3.978840 3.443960 1.120241 2.987274 3.245072 25 H 4.790499 2.863646 1.125398 4.467585 4.769328 11 12 13 14 15 11 C 0.000000 12 O 1.218697 0.000000 13 O 3.403198 4.442022 0.000000 14 H 4.283544 4.485974 5.486115 0.000000 15 H 2.680679 2.871737 4.205562 1.817132 0.000000 16 H 4.473973 5.019634 6.086444 3.910334 4.244862 17 H 5.139869 5.615008 6.369251 2.799152 3.867272 18 H 4.105167 5.210892 2.853019 4.221008 3.871443 19 H 2.632797 2.799600 5.206861 2.882636 2.414238 20 H 3.377333 4.565862 2.942026 5.353163 4.540604 21 H 2.270903 2.939027 4.565556 4.757755 3.855407 22 H 5.574738 6.416285 5.619164 3.898896 4.639361 23 H 4.660891 5.637960 4.833795 4.588714 4.673429 24 H 3.825442 4.559190 3.114499 2.799228 2.334885 25 H 4.949606 5.587864 4.739712 2.141448 2.944306 16 17 18 19 20 16 H 0.000000 17 H 1.817973 0.000000 18 H 4.134512 4.134761 0.000000 19 H 2.438665 2.953525 4.309999 0.000000 20 H 3.957204 4.853957 2.209407 4.095775 0.000000 21 H 2.904463 4.257834 4.087368 2.219918 2.746331 22 H 2.762352 2.160604 2.855254 4.227035 3.992324 23 H 2.331922 2.967133 2.426485 3.790801 2.487173 24 H 4.919504 4.322566 2.407909 4.071868 4.018637 25 H 4.355791 3.181712 2.914896 4.147615 4.763913 21 22 23 24 25 21 H 0.000000 22 H 4.692168 0.000000 23 H 3.387695 1.809964 0.000000 24 H 4.806118 3.966355 4.219565 0.000000 25 H 5.316364 2.913746 3.912553 1.818430 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.164845 0.763654 1.433070 2 6 0 -2.513916 0.780511 -0.648636 3 6 0 -1.419963 -1.351685 0.105079 4 6 0 -1.440137 1.333331 0.137742 5 6 0 0.795685 -0.695778 -1.280438 6 6 0 0.776590 0.661826 -1.302252 7 6 0 -2.377543 -0.778995 -0.811207 8 6 0 -1.290599 -0.813457 1.433500 9 6 0 1.675531 -1.122550 -0.152296 10 8 0 2.169266 0.032168 0.489403 11 6 0 1.636220 1.150286 -0.184161 12 8 0 1.947429 2.246633 0.247572 13 8 0 2.034817 -2.194182 0.303089 14 1 0 -1.929748 1.095922 2.188531 15 1 0 -0.152602 1.066087 1.810599 16 1 0 -2.584984 1.245933 -1.663595 17 1 0 -3.498611 0.930931 -0.123762 18 1 0 -0.770793 -2.175036 -0.214502 19 1 0 -0.804641 2.134651 -0.253756 20 1 0 0.335589 -1.407046 -1.965955 21 1 0 0.297407 1.338686 -2.008739 22 1 0 -3.413723 -1.171436 -0.614735 23 1 0 -2.121059 -1.029700 -1.873663 24 1 0 -0.413918 -1.248011 1.978965 25 1 0 -2.217139 -1.020787 2.037700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1583521 0.7255301 0.5934849 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.1099779841 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001153 -0.006163 0.005515 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.646639829398E-02 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9999 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 0.000373239 -0.000530379 0.000428622 2 6 -0.000111444 -0.002621759 0.000340400 3 6 -0.000120151 0.000979162 -0.000856082 4 6 -0.000853004 0.000216316 0.000320293 5 6 0.000713303 0.000425624 0.000615566 6 6 0.000558125 -0.000773446 0.000519786 7 6 -0.000012917 0.002618852 -0.000743602 8 6 0.000699535 0.000641004 0.000538562 9 6 -0.000208454 0.000338592 -0.000073193 10 8 0.000060190 -0.000096039 -0.000364794 11 6 -0.000029457 -0.000160884 0.000024224 12 8 -0.000064954 -0.000306763 -0.000196631 13 8 0.000331707 0.000285384 -0.000265426 14 1 -0.000175461 0.000056320 0.000100122 15 1 0.000229165 0.000068101 -0.000108151 16 1 -0.000010842 -0.000259457 0.000021850 17 1 0.000048233 0.000079191 -0.000201238 18 1 -0.001288367 -0.001144306 -0.000248093 19 1 -0.000242527 0.000187013 -0.000464604 20 1 -0.000407773 0.000088160 -0.000005169 21 1 -0.000138652 -0.000022074 -0.000005347 22 1 0.000115226 -0.000360139 0.000650406 23 1 0.000319957 0.000551326 -0.000088820 24 1 0.000161107 0.000102143 0.000117496 25 1 0.000054219 -0.000361941 -0.000056178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621759 RMS 0.000596738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353517 RMS 0.000276160 Search for a saddle point. Step number 41 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03526 0.00071 0.00282 0.00375 0.00841 Eigenvalues --- 0.01088 0.01342 0.01495 0.01788 0.01915 Eigenvalues --- 0.02371 0.02534 0.03015 0.03203 0.03607 Eigenvalues --- 0.03696 0.03731 0.03775 0.03803 0.03860 Eigenvalues --- 0.03975 0.04096 0.04233 0.04246 0.04534 Eigenvalues --- 0.05009 0.05284 0.05467 0.06457 0.06748 Eigenvalues --- 0.07173 0.07459 0.07844 0.08485 0.08624 Eigenvalues --- 0.09650 0.09750 0.11556 0.11863 0.12460 Eigenvalues --- 0.13011 0.14445 0.16827 0.22425 0.27885 Eigenvalues --- 0.28362 0.30779 0.34002 0.35652 0.36420 Eigenvalues --- 0.37488 0.37705 0.37800 0.38073 0.38102 Eigenvalues --- 0.38345 0.38935 0.39396 0.40411 0.42763 Eigenvalues --- 0.43109 0.44510 0.45019 0.49620 0.50692 Eigenvalues --- 0.69167 0.95770 1.29160 1.30674 Eigenvectors required to have negative eigenvalues: R13 R9 D63 D78 D53 1 0.60537 0.59639 -0.12384 0.12168 0.12116 A15 D6 D27 D54 D62 1 -0.12070 0.11434 -0.11337 0.11209 -0.10654 RFO step: Lambda0=1.928242947D-06 Lambda=-6.23162551D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04227390 RMS(Int)= 0.00126485 Iteration 2 RMS(Cart)= 0.00155792 RMS(Int)= 0.00032037 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00032037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72422 0.00029 0.00000 -0.00075 -0.00074 2.72348 R2 2.98977 0.00065 0.00000 0.01066 0.01053 3.00030 R3 2.12643 -0.00007 0.00000 -0.00115 -0.00115 2.12527 R4 2.12006 -0.00026 0.00000 -0.00126 -0.00126 2.11880 R5 2.72344 0.00013 0.00000 -0.00204 -0.00178 2.72166 R6 2.97420 0.00235 0.00000 0.01144 0.01168 2.98588 R7 2.11431 0.00012 0.00000 -0.00023 -0.00023 2.11408 R8 2.12772 -0.00006 0.00000 -0.00081 -0.00081 2.12691 R9 5.09139 -0.00046 0.00000 0.00817 0.00810 5.09949 R10 2.72836 -0.00025 0.00000 -0.00466 -0.00472 2.72364 R11 2.71958 0.00070 0.00000 0.00343 0.00333 2.72291 R12 2.07135 -0.00009 0.00000 0.00004 0.00004 2.07139 R13 5.15393 -0.00035 0.00000 -0.06560 -0.06559 5.08834 R14 2.06943 0.00013 0.00000 0.00075 0.00075 2.07018 R15 2.56608 0.00077 0.00000 -0.00132 -0.00163 2.56445 R16 2.82131 -0.00037 0.00000 0.00058 0.00052 2.82183 R17 2.05930 -0.00013 0.00000 -0.00013 -0.00013 2.05917 R18 2.82050 -0.00024 0.00000 0.00330 0.00324 2.82374 R19 2.05874 -0.00003 0.00000 -0.00038 -0.00038 2.05837 R20 2.12649 0.00007 0.00000 0.00048 0.00048 2.12698 R21 2.11906 0.00006 0.00000 -0.00245 -0.00245 2.11661 R22 2.11695 -0.00001 0.00000 -0.00095 -0.00095 2.11600 R23 2.12669 -0.00004 0.00000 -0.00140 -0.00140 2.12529 R24 2.66507 0.00021 0.00000 -0.00161 -0.00146 2.66361 R25 2.30272 0.00014 0.00000 -0.00022 -0.00022 2.30250 R26 2.66446 0.00023 0.00000 0.00002 0.00018 2.66463 R27 2.30300 0.00017 0.00000 -0.00010 -0.00010 2.30290 A1 1.95950 0.00012 0.00000 0.00112 0.00048 1.95998 A2 1.93559 0.00004 0.00000 0.00223 0.00234 1.93793 A3 1.94781 0.00000 0.00000 -0.00045 -0.00022 1.94758 A4 1.81330 0.00012 0.00000 -0.00351 -0.00333 1.80997 A5 1.91808 -0.00024 0.00000 -0.00353 -0.00331 1.91477 A6 1.88368 -0.00004 0.00000 0.00408 0.00398 1.88766 A7 1.95184 -0.00024 0.00000 0.00318 0.00157 1.95341 A8 1.96356 0.00003 0.00000 -0.00068 -0.00032 1.96324 A9 1.92409 0.00011 0.00000 0.00149 0.00196 1.92605 A10 1.90074 0.00018 0.00000 0.00475 0.00547 1.90621 A11 1.82999 0.00001 0.00000 -0.00877 -0.00846 1.82153 A12 1.88784 -0.00009 0.00000 -0.00058 -0.00080 1.88703 A13 1.69360 -0.00003 0.00000 0.03020 0.03004 1.72364 A14 1.88569 0.00024 0.00000 -0.00599 -0.00558 1.88012 A15 1.09942 -0.00033 0.00000 -0.04784 -0.04781 1.05162 A16 2.09104 -0.00009 0.00000 -0.00763 -0.00837 2.08266 A17 2.10101 -0.00010 0.00000 0.00422 0.00500 2.10601 A18 2.09072 0.00018 0.00000 0.00266 0.00226 2.09298 A19 2.07257 -0.00007 0.00000 0.00591 0.00546 2.07803 A20 1.79457 0.00027 0.00000 0.02534 0.02569 1.82026 A21 2.09390 0.00027 0.00000 -0.00153 -0.00117 2.09273 A22 1.79573 -0.00007 0.00000 -0.00427 -0.00482 1.79091 A23 2.11529 -0.00020 0.00000 -0.00436 -0.00428 2.11101 A24 1.06985 -0.00015 0.00000 -0.02442 -0.02437 1.04548 A25 1.81325 0.00008 0.00000 -0.00123 -0.00149 1.81176 A26 1.59726 0.00003 0.00000 -0.01123 -0.01116 1.58610 A27 1.38716 -0.00005 0.00000 0.01320 0.01336 1.40051 A28 1.88201 0.00012 0.00000 0.00262 0.00277 1.88479 A29 2.26076 0.00017 0.00000 0.00134 0.00101 2.26177 A30 2.13837 -0.00029 0.00000 -0.00423 -0.00407 2.13430 A31 1.82255 0.00007 0.00000 0.00171 0.00144 1.82399 A32 1.56282 0.00009 0.00000 0.00758 0.00784 1.57066 A33 1.40192 -0.00001 0.00000 -0.00029 -0.00026 1.40166 A34 1.88290 -0.00003 0.00000 -0.00088 -0.00078 1.88212 A35 2.26237 0.00013 0.00000 0.00578 0.00551 2.26789 A36 2.13624 -0.00011 0.00000 -0.00549 -0.00536 2.13088 A37 1.96595 -0.00012 0.00000 -0.00037 -0.00240 1.96355 A38 1.82114 -0.00004 0.00000 -0.00691 -0.00632 1.81482 A39 1.91688 0.00019 0.00000 -0.00039 0.00030 1.91718 A40 1.94076 0.00007 0.00000 -0.00385 -0.00348 1.93728 A41 1.94005 -0.00013 0.00000 0.00543 0.00612 1.94617 A42 1.87347 0.00005 0.00000 0.00563 0.00533 1.87880 A43 1.96027 0.00000 0.00000 -0.00744 -0.00817 1.95210 A44 1.90140 -0.00018 0.00000 0.00274 0.00312 1.90452 A45 1.82268 0.00005 0.00000 -0.00411 -0.00401 1.81867 A46 1.95490 0.00003 0.00000 0.00446 0.00464 1.95953 A47 1.93122 0.00008 0.00000 0.00186 0.00204 1.93325 A48 1.88749 0.00001 0.00000 0.00223 0.00212 1.88960 A49 1.89240 -0.00020 0.00000 -0.00292 -0.00310 1.88931 A50 2.35681 -0.00045 0.00000 -0.00625 -0.00618 2.35063 A51 2.03398 0.00065 0.00000 0.00917 0.00924 2.04322 A52 1.87505 0.00029 0.00000 0.00368 0.00374 1.87879 A53 1.89239 -0.00017 0.00000 -0.00248 -0.00262 1.88977 A54 2.35586 -0.00023 0.00000 -0.00631 -0.00624 2.34962 A55 2.03490 0.00040 0.00000 0.00879 0.00887 2.04377 D1 0.69386 0.00031 0.00000 0.03985 0.03967 0.73353 D2 -1.27297 0.00025 0.00000 0.02484 0.02489 -1.24808 D3 -2.39114 0.00028 0.00000 0.03955 0.03956 -2.35158 D4 -1.32605 0.00007 0.00000 0.04211 0.04203 -1.28402 D5 2.99031 0.00000 0.00000 0.02709 0.02725 3.01756 D6 1.87214 0.00003 0.00000 0.04181 0.04192 1.91406 D7 2.85629 0.00009 0.00000 0.03570 0.03551 2.89180 D8 0.88947 0.00002 0.00000 0.02069 0.02073 0.91020 D9 -0.22870 0.00005 0.00000 0.03540 0.03540 -0.19331 D10 0.17723 0.00002 0.00000 -0.05507 -0.05501 0.12222 D11 2.35346 -0.00007 0.00000 -0.05252 -0.05249 2.30097 D12 -1.91632 -0.00011 0.00000 -0.05079 -0.05068 -1.96700 D13 2.26983 0.00021 0.00000 -0.05397 -0.05400 2.21583 D14 -1.83713 0.00012 0.00000 -0.05141 -0.05148 -1.88861 D15 0.17628 0.00008 0.00000 -0.04968 -0.04967 0.12661 D16 -2.00167 0.00012 0.00000 -0.05265 -0.05259 -2.05426 D17 0.17456 0.00003 0.00000 -0.05009 -0.05007 0.12449 D18 2.18797 -0.00001 0.00000 -0.04837 -0.04827 2.13970 D19 -0.91826 -0.00013 0.00000 0.04558 0.04589 -0.87237 D20 1.04793 0.00013 0.00000 0.07678 0.07708 1.12501 D21 2.16601 -0.00008 0.00000 0.04598 0.04611 2.21213 D22 -3.06397 -0.00021 0.00000 0.03745 0.03774 -3.02624 D23 -1.09778 0.00005 0.00000 0.06865 0.06893 -1.02885 D24 0.02030 -0.00016 0.00000 0.03785 0.03796 0.05826 D25 1.11039 -0.00019 0.00000 0.03760 0.03760 1.14799 D26 3.07658 0.00006 0.00000 0.06880 0.06879 -3.13782 D27 -2.08852 -0.00014 0.00000 0.03800 0.03782 -2.05070 D28 0.24354 -0.00014 0.00000 -0.10575 -0.10563 0.13791 D29 2.35072 -0.00015 0.00000 -0.11503 -0.11512 2.23561 D30 -1.92903 -0.00003 0.00000 -0.11227 -0.11209 -2.04113 D31 2.42453 -0.00014 0.00000 -0.10095 -0.10093 2.32360 D32 -1.75148 -0.00015 0.00000 -0.11023 -0.11041 -1.86188 D33 0.25195 -0.00002 0.00000 -0.10746 -0.10739 0.14457 D34 -1.84146 -0.00015 0.00000 -0.10388 -0.10366 -1.94512 D35 0.26573 -0.00016 0.00000 -0.11316 -0.11315 0.15258 D36 2.26916 -0.00004 0.00000 -0.11039 -0.11012 2.15903 D37 1.09009 0.00019 0.00000 0.01476 0.01404 1.10413 D38 2.98883 0.00033 0.00000 0.01430 0.01377 3.00260 D39 -1.15068 0.00003 0.00000 0.01111 0.01064 -1.14004 D40 -1.08352 0.00021 0.00000 0.01101 0.01095 -1.07257 D41 0.81522 0.00035 0.00000 0.01055 0.01068 0.82590 D42 2.95890 0.00005 0.00000 0.00736 0.00755 2.96645 D43 -3.08825 0.00014 0.00000 0.01142 0.01092 -3.07733 D44 -1.18951 0.00028 0.00000 0.01096 0.01065 -1.17886 D45 0.95417 -0.00002 0.00000 0.00777 0.00752 0.96169 D46 -1.39078 0.00010 0.00000 0.08338 0.08322 -1.30756 D47 2.85522 0.00018 0.00000 0.09488 0.09497 2.95020 D48 0.76901 0.00016 0.00000 0.08672 0.08648 0.85549 D49 0.62491 0.00034 0.00000 0.09387 0.09373 0.71864 D50 -1.41228 0.00042 0.00000 0.10536 0.10549 -1.30679 D51 2.78469 0.00040 0.00000 0.09721 0.09699 2.88169 D52 -2.48580 0.00048 0.00000 0.12208 0.12218 -2.36363 D53 1.76020 0.00056 0.00000 0.13357 0.13393 1.89413 D54 -0.32601 0.00054 0.00000 0.12542 0.12543 -0.20058 D55 1.06552 -0.00027 0.00000 0.02172 0.02169 1.08721 D56 -1.08091 -0.00006 0.00000 0.02032 0.02025 -1.06066 D57 3.09480 -0.00015 0.00000 0.01316 0.01294 3.10774 D58 -0.84697 -0.00036 0.00000 -0.00831 -0.00796 -0.85493 D59 -2.99339 -0.00015 0.00000 -0.00971 -0.00941 -3.00280 D60 1.18231 -0.00024 0.00000 -0.01688 -0.01672 1.16560 D61 2.26392 -0.00051 0.00000 -0.03632 -0.03614 2.22778 D62 0.11750 -0.00030 0.00000 -0.03772 -0.03758 0.07992 D63 -1.98998 -0.00039 0.00000 -0.04489 -0.04489 -2.03487 D64 1.05292 -0.00022 0.00000 0.01715 0.01753 1.07044 D65 -0.83835 -0.00021 0.00000 0.01589 0.01609 -0.82225 D66 -2.98542 -0.00009 0.00000 0.02304 0.02315 -2.96226 D67 -1.10997 -0.00023 0.00000 0.00154 0.00229 -1.10768 D68 -3.00124 -0.00022 0.00000 0.00028 0.00086 -3.00038 D69 1.13488 -0.00010 0.00000 0.00743 0.00792 1.14280 D70 3.10115 -0.00004 0.00000 0.00343 0.00349 3.10464 D71 1.20989 -0.00003 0.00000 0.00217 0.00205 1.21194 D72 -0.93718 0.00009 0.00000 0.00932 0.00911 -0.92806 D73 0.02791 0.00005 0.00000 -0.01668 -0.01686 0.01105 D74 1.67311 0.00017 0.00000 -0.00809 -0.00805 1.66506 D75 -1.53054 -0.00002 0.00000 -0.01913 -0.01908 -1.54962 D76 -1.65129 -0.00004 0.00000 -0.00477 -0.00498 -1.65627 D77 -0.00609 0.00007 0.00000 0.00382 0.00383 -0.00226 D78 3.07345 -0.00012 0.00000 -0.00722 -0.00720 3.06624 D79 1.55891 0.00009 0.00000 -0.00005 -0.00029 1.55862 D80 -3.07908 0.00021 0.00000 0.00853 0.00852 -3.07056 D81 0.00046 0.00002 0.00000 -0.00250 -0.00251 -0.00205 D82 -1.83196 -0.00017 0.00000 0.00242 0.00262 -1.82934 D83 1.30945 -0.00011 0.00000 -0.00707 -0.00688 1.30257 D84 0.00270 -0.00006 0.00000 -0.00241 -0.00245 0.00025 D85 -3.13908 0.00000 0.00000 -0.01190 -0.01195 3.13216 D86 3.08155 -0.00017 0.00000 -0.00648 -0.00651 3.07504 D87 -0.06023 -0.00011 0.00000 -0.01597 -0.01601 -0.07624 D88 1.84055 0.00004 0.00000 0.00020 0.00004 1.84059 D89 -1.29099 -0.00006 0.00000 -0.00087 -0.00099 -1.29198 D90 0.00757 -0.00006 0.00000 -0.00404 -0.00402 0.00356 D91 -3.12396 -0.00016 0.00000 -0.00511 -0.00505 -3.12901 D92 -3.07742 0.00010 0.00000 0.00555 0.00551 -3.07190 D93 0.07424 0.00000 0.00000 0.00448 0.00448 0.07872 D94 0.00210 0.00002 0.00000 -0.00015 -0.00010 0.00199 D95 -3.13935 -0.00003 0.00000 0.00735 0.00748 -3.13187 D96 -0.00575 0.00002 0.00000 0.00244 0.00240 -0.00335 D97 3.12789 0.00009 0.00000 0.00321 0.00314 3.13103 Item Value Threshold Converged? Maximum Force 0.002354 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.247381 0.001800 NO RMS Displacement 0.042282 0.001200 NO Predicted change in Energy=-4.006120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145081 -0.491441 2.190153 2 6 0 3.336714 -0.933965 0.056583 3 6 0 2.505318 1.383651 0.561086 4 6 0 2.269882 -1.249961 0.971079 5 6 0 0.178167 0.736303 -0.641986 6 6 0 0.072039 -0.601884 -0.443048 7 6 0 3.400745 0.611992 -0.263570 8 6 0 2.380280 1.061772 1.960001 9 6 0 -0.595835 1.425230 0.433232 10 8 0 -1.159739 0.441555 1.270576 11 6 0 -0.772442 -0.818677 0.770485 12 8 0 -1.160814 -1.800582 1.378860 13 8 0 -0.816187 2.589060 0.718754 14 1 0 2.946164 -0.775983 2.926447 15 1 0 1.148630 -0.654841 2.677519 16 1 0 3.261929 -1.505751 -0.902064 17 1 0 4.334282 -1.163833 0.524342 18 1 0 1.881640 2.171737 0.123536 19 1 0 1.527459 -2.017663 0.727059 20 1 0 0.659867 1.281744 -1.453055 21 1 0 0.440937 -1.430034 -1.046810 22 1 0 4.473240 0.887342 -0.061597 23 1 0 3.205670 0.783071 -1.353166 24 1 0 1.555702 1.634957 2.455326 25 1 0 3.338746 1.279672 2.506548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483533 0.000000 3 C 2.509901 2.513381 0.000000 4 C 1.441204 1.440238 2.675713 0.000000 5 C 3.660208 3.640633 2.698532 3.304920 0.000000 6 C 3.353125 3.319338 3.297193 2.692633 1.357050 7 C 2.969009 1.580057 1.441286 2.504013 3.247101 8 C 1.587690 2.919029 1.440903 2.516797 3.424262 9 C 3.777965 4.601370 3.104067 3.957052 1.493249 10 O 3.554988 4.856328 3.850138 3.835782 2.352608 11 C 3.261055 4.172303 3.954467 3.079283 2.305796 12 O 3.647052 4.767305 4.924289 3.498449 3.508914 13 O 4.519249 5.486051 3.536986 4.932096 2.504608 14 H 1.124645 2.900622 3.233155 2.122610 4.762618 15 H 1.121222 3.425628 3.236563 2.126808 3.727760 16 H 3.440637 1.118721 3.325945 2.135006 3.821523 17 H 2.831897 1.125513 3.136260 2.113939 4.716368 18 H 3.381246 3.430322 1.096132 3.546418 2.355486 19 H 2.202602 2.212994 3.542978 1.095493 3.358453 20 H 4.315439 3.788652 2.733650 3.857215 1.089666 21 H 3.776637 3.138325 3.842372 2.729348 2.219448 22 H 3.520192 2.150074 2.122916 3.238715 4.336741 23 H 3.912077 2.225484 2.124983 3.226614 3.110263 24 H 2.222443 3.940219 2.133792 3.322016 3.506925 25 H 2.159116 3.301896 2.119017 3.146296 4.494194 6 7 8 9 10 6 C 0.000000 7 C 3.547674 0.000000 8 C 3.724294 2.487553 0.000000 9 C 2.307187 4.137577 3.364578 0.000000 10 O 2.354262 4.814631 3.659468 1.409521 0.000000 11 C 1.494259 4.531179 3.858846 2.275972 1.410062 12 O 2.505225 5.415341 4.590222 3.408706 2.244751 13 O 3.510107 4.759861 3.753758 1.218433 2.243727 14 H 4.432200 3.508465 2.152112 4.858726 4.591595 15 H 3.301483 3.914958 2.231268 3.522312 2.917214 16 H 3.347099 2.216253 3.944730 5.025536 5.297501 17 H 4.406624 2.155423 3.291285 5.569344 5.772209 18 H 3.359857 2.211411 2.203013 2.605967 3.682284 19 H 2.343465 3.377222 3.424963 4.055641 3.682961 20 H 2.216689 3.062002 3.828467 2.270562 3.381575 21 H 1.089241 3.680190 4.360167 3.379046 3.381610 22 H 4.661960 1.125547 2.915093 5.121494 5.805503 23 H 3.544863 1.120064 3.425788 4.249121 5.104650 24 H 3.950352 3.441371 1.119739 2.960061 3.193972 25 H 4.786621 2.850122 1.124656 4.449804 4.739877 11 12 13 14 15 11 C 0.000000 12 O 1.218643 0.000000 13 O 3.408410 4.452355 0.000000 14 H 4.298607 4.506894 5.509328 0.000000 15 H 2.711852 2.886654 4.268508 1.818727 0.000000 16 H 4.421046 4.984997 6.002130 3.910213 4.243053 17 H 5.124290 5.597475 6.375682 2.801322 3.878611 18 H 4.050342 5.158651 2.794049 4.204589 3.879391 19 H 2.594032 2.774668 5.168621 2.896861 2.409376 20 H 3.377486 4.564576 2.933354 5.351769 4.588125 21 H 2.269054 2.930322 4.566256 4.742437 3.869416 22 H 5.578535 6.406436 5.610956 3.745266 4.575382 23 H 4.785485 5.762414 4.871322 4.562136 4.748203 24 H 3.778791 4.510118 3.090606 2.822759 2.336290 25 H 4.931415 5.568275 4.708946 2.134514 2.927145 16 17 18 19 20 16 H 0.000000 17 H 1.816998 0.000000 18 H 4.059676 4.159582 0.000000 19 H 2.434026 2.940811 4.247441 0.000000 20 H 3.852849 4.836555 2.184137 4.048666 0.000000 21 H 2.825718 4.206841 4.051924 2.161584 2.750765 22 H 2.810792 2.137744 2.898334 4.211729 4.078422 23 H 2.333531 2.930740 2.421177 3.871413 2.596106 24 H 4.903807 4.391176 2.414873 4.040958 4.025260 25 H 4.402626 3.300143 2.932181 4.161701 4.780675 21 22 23 24 25 21 H 0.000000 22 H 4.753982 0.000000 23 H 3.554636 1.812666 0.000000 24 H 4.785585 3.925030 4.237064 0.000000 25 H 5.325988 2.834849 3.893805 1.818818 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.176660 0.784016 1.426410 2 6 0 -2.482060 0.788353 -0.686373 3 6 0 -1.418590 -1.342922 0.115988 4 6 0 -1.416825 1.332789 0.115594 5 6 0 0.791722 -0.687002 -1.286283 6 6 0 0.778842 0.669958 -1.295070 7 6 0 -2.412218 -0.788028 -0.768378 8 6 0 -1.273129 -0.800654 1.443010 9 6 0 1.665960 -1.132642 -0.160714 10 8 0 2.165253 0.013244 0.490746 11 6 0 1.643152 1.143188 -0.171757 12 8 0 1.959577 2.236892 0.262728 13 8 0 2.005037 -2.215180 0.283940 14 1 0 -1.973390 1.107045 2.151460 15 1 0 -0.182773 1.106604 1.832937 16 1 0 -2.496556 1.210689 -1.722210 17 1 0 -3.478984 0.999229 -0.208407 18 1 0 -0.740078 -2.131274 -0.229884 19 1 0 -0.759290 2.115856 -0.277544 20 1 0 0.333992 -1.390324 -1.981404 21 1 0 0.311850 1.360311 -1.996340 22 1 0 -3.445955 -1.121742 -0.473626 23 1 0 -2.242025 -1.106475 -1.828646 24 1 0 -0.380721 -1.216879 1.976098 25 1 0 -2.186180 -1.015021 2.063684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1569040 0.7284286 0.5946295 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.3194963151 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001219 -0.000212 0.003090 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.676393513959E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 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 0.000422251 -0.000102936 -0.000210340 2 6 -0.000485748 -0.002237199 0.001067554 3 6 -0.000368979 0.000777634 0.001550119 4 6 -0.000148485 -0.000473048 0.000741420 5 6 0.000143863 0.000958773 -0.000816245 6 6 -0.001069508 -0.000905196 0.000776846 7 6 0.000464789 0.002993142 -0.000917637 8 6 0.000682840 -0.000139437 -0.001633397 9 6 0.001362759 -0.000952157 -0.001027107 10 8 -0.001532361 -0.000310764 0.001456359 11 6 0.001019482 0.000448411 -0.001363998 12 8 -0.000448013 0.001055852 0.000287768 13 8 -0.000654404 -0.000346060 0.000476713 14 1 -0.000138311 -0.000047519 0.000076563 15 1 0.000195343 0.000240094 0.000047042 16 1 -0.000157184 0.000039186 -0.000003199 17 1 0.000150080 -0.000008239 -0.000226070 18 1 0.000126361 -0.000197356 0.000334137 19 1 0.000426773 -0.000362515 0.000337488 20 1 -0.000095664 -0.000080571 -0.000189986 21 1 0.000054312 0.000215381 -0.000661267 22 1 -0.000146314 -0.000078705 0.000206478 23 1 0.000176870 -0.000191535 -0.000138726 24 1 0.000031318 -0.000196428 -0.000161709 25 1 -0.000012074 -0.000098806 -0.000008807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002993142 RMS 0.000758475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002456318 RMS 0.000379221 Search for a saddle point. Step number 42 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03489 0.00068 0.00280 0.00495 0.00824 Eigenvalues --- 0.01096 0.01206 0.01494 0.01788 0.01863 Eigenvalues --- 0.02361 0.02537 0.02976 0.03217 0.03594 Eigenvalues --- 0.03689 0.03717 0.03749 0.03808 0.03859 Eigenvalues --- 0.03973 0.04074 0.04219 0.04238 0.04539 Eigenvalues --- 0.05015 0.05293 0.05477 0.06454 0.06734 Eigenvalues --- 0.07170 0.07420 0.07637 0.08489 0.08619 Eigenvalues --- 0.09628 0.09675 0.11569 0.11820 0.12492 Eigenvalues --- 0.12997 0.14400 0.16861 0.22393 0.27882 Eigenvalues --- 0.28365 0.30794 0.34102 0.35637 0.36401 Eigenvalues --- 0.37497 0.37702 0.37799 0.38073 0.38095 Eigenvalues --- 0.38344 0.38924 0.39406 0.40414 0.42770 Eigenvalues --- 0.43111 0.44539 0.45091 0.49653 0.50700 Eigenvalues --- 0.69178 0.95412 1.29161 1.30671 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D78 D53 1 -0.61449 -0.58301 -0.13292 -0.12172 -0.12148 D9 D27 A15 D63 D54 1 -0.12106 0.11944 0.11775 0.11309 -0.11120 RFO step: Lambda0=1.753087012D-05 Lambda=-3.29607496D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03105535 RMS(Int)= 0.00062311 Iteration 2 RMS(Cart)= 0.00075812 RMS(Int)= 0.00016533 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00016533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72348 -0.00036 0.00000 -0.00228 -0.00231 2.72117 R2 3.00030 0.00023 0.00000 0.00019 0.00019 3.00049 R3 2.12527 -0.00004 0.00000 -0.00067 -0.00067 2.12460 R4 2.11880 -0.00019 0.00000 -0.00042 -0.00042 2.11838 R5 2.72166 -0.00020 0.00000 -0.00069 -0.00077 2.72089 R6 2.98588 0.00246 0.00000 0.01096 0.01098 2.99685 R7 2.11408 -0.00001 0.00000 0.00094 0.00094 2.11501 R8 2.12691 0.00004 0.00000 -0.00092 -0.00092 2.12600 R9 5.09949 0.00064 0.00000 -0.01763 -0.01753 5.08196 R10 2.72364 0.00001 0.00000 -0.00177 -0.00169 2.72194 R11 2.72291 -0.00126 0.00000 -0.00546 -0.00544 2.71747 R12 2.07139 -0.00035 0.00000 -0.00148 -0.00148 2.06991 R13 5.08834 0.00110 0.00000 -0.00767 -0.00778 5.08056 R14 2.07018 -0.00011 0.00000 0.00090 0.00090 2.07108 R15 2.56445 0.00080 0.00000 0.00390 0.00381 2.56827 R16 2.82183 -0.00009 0.00000 -0.00637 -0.00639 2.81544 R17 2.05917 0.00006 0.00000 -0.00006 -0.00006 2.05911 R18 2.82374 -0.00024 0.00000 -0.00816 -0.00819 2.81555 R19 2.05837 0.00022 0.00000 0.00098 0.00098 2.05935 R20 2.12698 -0.00012 0.00000 -0.00065 -0.00065 2.12632 R21 2.11661 0.00007 0.00000 -0.00137 -0.00137 2.11524 R22 2.11600 -0.00020 0.00000 0.00044 0.00044 2.11644 R23 2.12529 -0.00003 0.00000 -0.00006 -0.00006 2.12524 R24 2.66361 0.00021 0.00000 0.00273 0.00280 2.66640 R25 2.30250 -0.00010 0.00000 0.00082 0.00082 2.30332 R26 2.66463 -0.00049 0.00000 0.00061 0.00067 2.66530 R27 2.30290 -0.00056 0.00000 0.00050 0.00050 2.30340 A1 1.95998 -0.00004 0.00000 -0.00110 -0.00162 1.95836 A2 1.93793 0.00003 0.00000 0.00109 0.00123 1.93916 A3 1.94758 0.00017 0.00000 0.00114 0.00126 1.94884 A4 1.80997 0.00013 0.00000 0.00615 0.00630 1.81626 A5 1.91477 -0.00023 0.00000 -0.00642 -0.00623 1.90854 A6 1.88766 -0.00007 0.00000 -0.00065 -0.00071 1.88694 A7 1.95341 0.00020 0.00000 0.00680 0.00576 1.95917 A8 1.96324 -0.00009 0.00000 -0.00624 -0.00589 1.95735 A9 1.92605 0.00007 0.00000 0.00661 0.00681 1.93286 A10 1.90621 -0.00002 0.00000 -0.00125 -0.00088 1.90533 A11 1.82153 -0.00018 0.00000 -0.00278 -0.00254 1.81900 A12 1.88703 0.00001 0.00000 -0.00315 -0.00330 1.88373 A13 1.72364 -0.00006 0.00000 0.00031 0.00028 1.72391 A14 1.88012 0.00014 0.00000 0.00937 0.00950 1.88962 A15 1.05162 0.00005 0.00000 0.00335 0.00337 1.05499 A16 2.08266 -0.00023 0.00000 -0.00486 -0.00513 2.07753 A17 2.10601 0.00006 0.00000 0.01015 0.01031 2.11633 A18 2.09298 0.00017 0.00000 -0.00466 -0.00462 2.08836 A19 2.07803 -0.00037 0.00000 0.00423 0.00425 2.08228 A20 1.82026 0.00019 0.00000 0.03228 0.03245 1.85271 A21 2.09273 0.00034 0.00000 -0.00021 -0.00047 2.09226 A22 1.79091 -0.00019 0.00000 -0.03582 -0.03599 1.75491 A23 2.11101 0.00003 0.00000 -0.00361 -0.00339 2.10761 A24 1.04548 0.00026 0.00000 0.00968 0.00987 1.05535 A25 1.81176 0.00013 0.00000 0.00819 0.00811 1.81988 A26 1.58610 0.00031 0.00000 -0.00874 -0.00866 1.57744 A27 1.40051 -0.00015 0.00000 0.00979 0.00976 1.41027 A28 1.88479 -0.00061 0.00000 -0.00204 -0.00201 1.88278 A29 2.26177 0.00036 0.00000 0.00245 0.00228 2.26405 A30 2.13430 0.00024 0.00000 -0.00123 -0.00116 2.13314 A31 1.82399 -0.00006 0.00000 -0.00714 -0.00731 1.81668 A32 1.57066 0.00032 0.00000 0.00134 0.00140 1.57206 A33 1.40166 0.00006 0.00000 0.01154 0.01160 1.41326 A34 1.88212 -0.00032 0.00000 -0.00148 -0.00145 1.88067 A35 2.26789 -0.00004 0.00000 -0.01094 -0.01102 2.25687 A36 2.13088 0.00035 0.00000 0.01205 0.01209 2.14296 A37 1.96355 -0.00052 0.00000 -0.00458 -0.00545 1.95810 A38 1.81482 0.00007 0.00000 -0.00059 -0.00043 1.81439 A39 1.91718 0.00009 0.00000 -0.00554 -0.00515 1.91203 A40 1.93728 0.00009 0.00000 -0.00390 -0.00367 1.93361 A41 1.94617 0.00032 0.00000 0.01044 0.01065 1.95683 A42 1.87880 -0.00005 0.00000 0.00360 0.00346 1.88226 A43 1.95210 0.00081 0.00000 0.00589 0.00544 1.95754 A44 1.90452 -0.00047 0.00000 -0.00275 -0.00259 1.90193 A45 1.81867 -0.00014 0.00000 -0.00220 -0.00209 1.81658 A46 1.95953 -0.00023 0.00000 -0.00395 -0.00379 1.95574 A47 1.93325 -0.00016 0.00000 0.00340 0.00349 1.93674 A48 1.88960 0.00018 0.00000 -0.00046 -0.00053 1.88908 A49 1.88931 0.00094 0.00000 0.00527 0.00519 1.89450 A50 2.35063 0.00049 0.00000 0.01067 0.01068 2.36131 A51 2.04322 -0.00143 0.00000 -0.01585 -0.01584 2.02738 A52 1.87879 -0.00102 0.00000 -0.00810 -0.00807 1.87072 A53 1.88977 0.00102 0.00000 0.00631 0.00624 1.89600 A54 2.34962 0.00067 0.00000 0.01206 0.01209 2.36171 A55 2.04377 -0.00169 0.00000 -0.01832 -0.01830 2.02547 D1 0.73353 0.00009 0.00000 0.01943 0.01934 0.75287 D2 -1.24808 0.00038 0.00000 0.03909 0.03911 -1.20896 D3 -2.35158 -0.00002 0.00000 0.01128 0.01128 -2.34030 D4 -1.28402 -0.00007 0.00000 0.01173 0.01170 -1.27232 D5 3.01756 0.00022 0.00000 0.03140 0.03148 3.04904 D6 1.91406 -0.00018 0.00000 0.00358 0.00364 1.91770 D7 2.89180 -0.00011 0.00000 0.01103 0.01090 2.90271 D8 0.91020 0.00018 0.00000 0.03069 0.03068 0.94087 D9 -0.19331 -0.00022 0.00000 0.00288 0.00285 -0.19046 D10 0.12222 0.00003 0.00000 -0.04331 -0.04334 0.07888 D11 2.30097 -0.00004 0.00000 -0.04625 -0.04630 2.25467 D12 -1.96700 -0.00012 0.00000 -0.04911 -0.04909 -2.01610 D13 2.21583 0.00013 0.00000 -0.03878 -0.03883 2.17700 D14 -1.88861 0.00006 0.00000 -0.04173 -0.04179 -1.93040 D15 0.12661 -0.00002 0.00000 -0.04459 -0.04459 0.08202 D16 -2.05426 0.00001 0.00000 -0.03920 -0.03920 -2.09346 D17 0.12449 -0.00006 0.00000 -0.04215 -0.04216 0.08233 D18 2.13970 -0.00014 0.00000 -0.04501 -0.04495 2.09475 D19 -0.87237 0.00008 0.00000 0.04323 0.04332 -0.82905 D20 1.12501 0.00001 0.00000 0.06011 0.06017 1.18517 D21 2.21213 0.00021 0.00000 0.05159 0.05155 2.26368 D22 -3.02624 0.00002 0.00000 0.04443 0.04457 -2.98167 D23 -1.02885 -0.00005 0.00000 0.06131 0.06141 -0.96745 D24 0.05826 0.00014 0.00000 0.05278 0.05280 0.11106 D25 1.14799 0.00002 0.00000 0.04805 0.04802 1.19601 D26 -3.13782 -0.00005 0.00000 0.06493 0.06486 -3.07295 D27 -2.05070 0.00014 0.00000 0.05640 0.05625 -1.99444 D28 0.13791 0.00001 0.00000 -0.07463 -0.07470 0.06320 D29 2.23561 -0.00012 0.00000 -0.08212 -0.08224 2.15337 D30 -2.04113 -0.00010 0.00000 -0.08073 -0.08075 -2.12187 D31 2.32360 0.00002 0.00000 -0.07879 -0.07888 2.24472 D32 -1.86188 -0.00010 0.00000 -0.08628 -0.08641 -1.94829 D33 0.14457 -0.00009 0.00000 -0.08489 -0.08492 0.05965 D34 -1.94512 -0.00007 0.00000 -0.08439 -0.08434 -2.02946 D35 0.15258 -0.00019 0.00000 -0.09188 -0.09188 0.06071 D36 2.15903 -0.00017 0.00000 -0.09049 -0.09038 2.06865 D37 1.10413 0.00036 0.00000 0.01164 0.01142 1.11554 D38 3.00260 -0.00018 0.00000 0.00803 0.00780 3.01040 D39 -1.14004 0.00002 0.00000 0.00758 0.00736 -1.13268 D40 -1.07257 0.00059 0.00000 0.01313 0.01316 -1.05941 D41 0.82590 0.00005 0.00000 0.00952 0.00954 0.83544 D42 2.96645 0.00025 0.00000 0.00907 0.00910 2.97554 D43 -3.07733 0.00046 0.00000 0.02274 0.02270 -3.05463 D44 -1.17886 -0.00008 0.00000 0.01913 0.01909 -1.15978 D45 0.96169 0.00012 0.00000 0.01867 0.01864 0.98033 D46 -1.30756 -0.00010 0.00000 0.04146 0.04135 -1.26621 D47 2.95020 0.00009 0.00000 0.04762 0.04764 2.99784 D48 0.85549 -0.00013 0.00000 0.03869 0.03856 0.89405 D49 0.71864 -0.00007 0.00000 0.05105 0.05093 0.76957 D50 -1.30679 0.00012 0.00000 0.05720 0.05723 -1.24957 D51 2.88169 -0.00010 0.00000 0.04827 0.04814 2.92983 D52 -2.36363 -0.00011 0.00000 0.03895 0.03888 -2.32475 D53 1.89413 0.00007 0.00000 0.04511 0.04517 1.93930 D54 -0.20058 -0.00014 0.00000 0.03618 0.03609 -0.16450 D55 1.08721 -0.00033 0.00000 0.01379 0.01376 1.10097 D56 -1.06066 -0.00015 0.00000 0.01592 0.01591 -1.04474 D57 3.10774 -0.00010 0.00000 0.01683 0.01675 3.12449 D58 -0.85493 -0.00023 0.00000 0.00931 0.00941 -0.84553 D59 -3.00280 -0.00005 0.00000 0.01144 0.01156 -2.99123 D60 1.16560 0.00000 0.00000 0.01234 0.01240 1.17799 D61 2.22778 -0.00019 0.00000 0.02183 0.02178 2.24957 D62 0.07992 -0.00001 0.00000 0.02395 0.02394 0.10386 D63 -2.03487 0.00004 0.00000 0.02486 0.02477 -2.01010 D64 1.07044 -0.00047 0.00000 -0.00607 -0.00628 1.06416 D65 -0.82225 -0.00022 0.00000 -0.00429 -0.00453 -0.82679 D66 -2.96226 -0.00050 0.00000 -0.01505 -0.01535 -2.97761 D67 -1.10768 -0.00005 0.00000 -0.00866 -0.00824 -1.11592 D68 -3.00038 0.00020 0.00000 -0.00688 -0.00649 -3.00687 D69 1.14280 -0.00008 0.00000 -0.01764 -0.01731 1.12549 D70 3.10464 -0.00018 0.00000 -0.02317 -0.02299 3.08165 D71 1.21194 0.00008 0.00000 -0.02139 -0.02124 1.19070 D72 -0.92806 -0.00021 0.00000 -0.03215 -0.03205 -0.96012 D73 0.01105 0.00002 0.00000 -0.00545 -0.00544 0.00561 D74 1.66506 0.00026 0.00000 -0.00687 -0.00684 1.65822 D75 -1.54962 0.00000 0.00000 -0.01207 -0.01198 -1.56161 D76 -1.65627 -0.00019 0.00000 0.00176 0.00172 -1.65454 D77 -0.00226 0.00005 0.00000 0.00034 0.00032 -0.00194 D78 3.06624 -0.00021 0.00000 -0.00486 -0.00482 3.06142 D79 1.55862 0.00001 0.00000 0.01472 0.01470 1.57332 D80 -3.07056 0.00025 0.00000 0.01330 0.01330 -3.05726 D81 -0.00205 -0.00001 0.00000 0.00810 0.00815 0.00610 D82 -1.82934 -0.00028 0.00000 -0.01249 -0.01246 -1.84179 D83 1.30257 0.00004 0.00000 0.00054 0.00059 1.30316 D84 0.00025 -0.00010 0.00000 -0.00702 -0.00702 -0.00677 D85 3.13216 0.00022 0.00000 0.00601 0.00603 3.13819 D86 3.07504 -0.00027 0.00000 -0.01864 -0.01863 3.05640 D87 -0.07624 0.00005 0.00000 -0.00561 -0.00558 -0.08182 D88 1.84059 0.00004 0.00000 -0.00075 -0.00088 1.83971 D89 -1.29198 -0.00014 0.00000 -0.00766 -0.00780 -1.29978 D90 0.00356 0.00002 0.00000 0.00646 0.00649 0.01005 D91 -3.12901 -0.00016 0.00000 -0.00045 -0.00044 -3.12944 D92 -3.07190 0.00027 0.00000 0.01227 0.01234 -3.05956 D93 0.07872 0.00009 0.00000 0.00536 0.00542 0.08414 D94 0.00199 0.00011 0.00000 0.01095 0.01090 0.01290 D95 -3.13187 -0.00016 0.00000 0.00040 0.00053 -3.13133 D96 -0.00335 -0.00008 0.00000 -0.01076 -0.01073 -0.01408 D97 3.13103 0.00008 0.00000 -0.00508 -0.00516 3.12587 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.183126 0.001800 NO RMS Displacement 0.031106 0.001200 NO Predicted change in Energy=-1.797103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175308 -0.489194 2.207433 2 6 0 3.302101 -0.933049 0.037255 3 6 0 2.496159 1.387260 0.568117 4 6 0 2.265196 -1.246290 0.985846 5 6 0 0.194020 0.723075 -0.652997 6 6 0 0.079866 -0.615513 -0.447531 7 6 0 3.405537 0.623672 -0.247169 8 6 0 2.374192 1.067291 1.964778 9 6 0 -0.582780 1.417121 0.412169 10 8 0 -1.167151 0.442636 1.248716 11 6 0 -0.771854 -0.819143 0.757868 12 8 0 -1.177497 -1.786248 1.379071 13 8 0 -0.812207 2.579260 0.699277 14 1 0 3.004344 -0.763429 2.915620 15 1 0 1.198879 -0.661837 2.730325 16 1 0 3.165024 -1.475403 -0.932130 17 1 0 4.313312 -1.206863 0.447335 18 1 0 1.867864 2.173210 0.135312 19 1 0 1.520638 -2.020209 0.767144 20 1 0 0.673793 1.264010 -1.468173 21 1 0 0.450133 -1.441220 -1.054729 22 1 0 4.473398 0.874915 0.003091 23 1 0 3.254930 0.815688 -1.339581 24 1 0 1.531807 1.622231 2.451362 25 1 0 3.322465 1.311501 2.517883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485225 0.000000 3 C 2.512247 2.513004 0.000000 4 C 1.439982 1.439833 2.676458 0.000000 5 C 3.684720 3.588783 2.689258 3.294538 0.000000 6 C 3.384623 3.273934 3.298654 2.688516 1.359068 7 C 2.962601 1.585867 1.440391 2.513456 3.238583 8 C 1.587791 2.928774 1.438026 2.514527 3.424089 9 C 3.803165 4.555893 3.083031 3.941299 1.489865 10 O 3.599928 4.830565 3.843875 3.834394 2.355408 11 C 3.300890 4.138764 3.947674 3.075403 2.302584 12 O 3.689151 4.753443 4.921844 3.506895 3.508142 13 O 4.540396 5.449965 3.518999 4.918065 2.507301 14 H 1.124292 2.898692 3.224048 2.122150 4.779398 15 H 1.120998 3.427788 3.249136 2.126458 3.791385 16 H 3.436422 1.119216 3.300448 2.130919 3.706492 17 H 2.860779 1.125028 3.169560 2.118096 4.680167 18 H 3.387713 3.422790 1.095350 3.546021 2.350761 19 H 2.201598 2.210942 3.549944 1.095969 3.361893 20 H 4.340317 3.741842 2.735450 3.854397 1.089634 21 H 3.811074 3.095866 3.849695 2.737955 2.216113 22 H 3.464265 2.154492 2.119251 3.215816 4.332041 23 H 3.930599 2.226203 2.131135 3.261738 3.138334 24 H 2.220746 3.935900 2.128802 3.303636 3.497886 25 H 2.157510 3.345435 2.118988 3.163424 4.493094 6 7 8 9 10 6 C 0.000000 7 C 3.554689 0.000000 8 C 3.730281 2.480560 0.000000 9 C 2.304298 4.119583 3.358074 0.000000 10 O 2.356265 4.814553 3.666613 1.411001 0.000000 11 C 1.489926 4.532373 3.861719 2.270712 1.410417 12 O 2.507599 5.427390 4.593499 3.398553 2.232716 13 O 3.509635 4.744412 3.747090 1.218865 2.234509 14 H 4.459286 3.476814 2.157018 4.887691 4.651293 15 H 3.369437 3.922670 2.226502 3.587510 3.002187 16 H 3.239205 2.221065 3.934816 4.921369 5.215621 17 H 4.367213 2.158066 3.351805 5.555021 5.779147 18 H 3.363572 2.216257 2.196900 2.579531 3.666861 19 H 2.350411 3.401732 3.419874 4.045444 3.677190 20 H 2.219700 3.059952 3.836040 2.266739 3.383078 21 H 1.089761 3.694637 4.371733 3.374732 3.386795 22 H 4.661283 1.125202 2.879564 5.101595 5.792602 23 H 3.595153 1.119337 3.428963 4.261264 5.137436 24 H 3.939443 3.433665 1.119972 2.944802 3.181537 25 H 4.798074 2.850530 1.124627 4.438032 4.745773 11 12 13 14 15 11 C 0.000000 12 O 1.218906 0.000000 13 O 3.399147 4.433194 0.000000 14 H 4.349559 4.571098 5.536407 0.000000 15 H 2.792691 2.955901 4.321381 1.817789 0.000000 16 H 4.334256 4.929073 5.909327 3.916363 4.235704 17 H 5.109371 5.599358 6.377237 2.828863 3.899845 18 H 4.038547 5.147666 2.768703 4.200660 3.901170 19 H 2.588082 2.776531 5.157702 2.897728 2.408897 20 H 3.374119 4.564881 2.938693 5.362799 4.648870 21 H 2.272827 2.948153 4.564460 4.769388 3.936330 22 H 5.563469 6.395914 5.597060 3.650358 4.530109 23 H 4.825656 5.814426 4.879419 4.545672 4.793179 24 H 3.759665 4.484179 3.078978 2.841703 2.325001 25 H 4.939711 5.580555 4.691488 2.136523 2.906684 16 17 18 19 20 16 H 0.000000 17 H 1.814829 0.000000 18 H 4.016768 4.183595 0.000000 19 H 2.426592 2.926233 4.254943 0.000000 20 H 3.741384 4.797966 2.196272 4.062004 0.000000 21 H 2.717872 4.151539 4.060820 2.190988 2.745765 22 H 2.847889 2.134661 2.914079 4.205272 4.093044 23 H 2.328776 2.898957 2.437647 3.935527 2.622936 24 H 4.869369 4.444848 2.404288 4.012990 4.028308 25 H 4.437816 3.407507 2.921481 4.172764 4.786059 21 22 23 24 25 21 H 0.000000 22 H 4.761315 0.000000 23 H 3.611324 1.814094 0.000000 24 H 4.779898 3.899419 4.241569 0.000000 25 H 5.347085 2.799899 3.889784 1.818636 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.212966 0.790778 1.438541 2 6 0 -2.439038 0.800068 -0.723173 3 6 0 -1.417380 -1.336386 0.117643 4 6 0 -1.405503 1.340044 0.121428 5 6 0 0.779984 -0.682528 -1.288120 6 6 0 0.782588 0.676530 -1.292829 7 6 0 -2.414239 -0.785083 -0.763869 8 6 0 -1.281970 -0.795507 1.443173 9 6 0 1.646258 -1.137606 -0.164655 10 8 0 2.167920 -0.000977 0.488694 11 6 0 1.649054 1.133099 -0.170038 12 8 0 1.986929 2.214535 0.279481 13 8 0 1.985114 -2.218655 0.284945 14 1 0 -2.041166 1.102303 2.132133 15 1 0 -0.240132 1.121578 1.886650 16 1 0 -2.379195 1.195476 -1.768503 17 1 0 -3.457557 1.050180 -0.316047 18 1 0 -0.735960 -2.125625 -0.217859 19 1 0 -0.738502 2.129238 -0.243851 20 1 0 0.325141 -1.380417 -1.990524 21 1 0 0.323339 1.365326 -2.001510 22 1 0 -3.447983 -1.081274 -0.432623 23 1 0 -2.280305 -1.130627 -1.820078 24 1 0 -0.379971 -1.197667 1.971380 25 1 0 -2.188151 -1.028170 2.067264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1563242 0.7289164 0.5967679 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4063295129 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000409 0.002229 0.003005 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.682528735911E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 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 -0.000242458 0.000676552 0.000037401 2 6 -0.000012561 -0.000820679 -0.000438345 3 6 0.000361502 0.001089744 -0.001027063 4 6 0.000101091 -0.001078955 -0.000214403 5 6 0.000411813 -0.000247755 -0.001109555 6 6 0.001141577 0.000867478 -0.001240614 7 6 0.000163850 0.000546366 -0.000302687 8 6 -0.000237826 -0.000951590 0.002265456 9 6 -0.002840511 0.001677786 0.002335178 10 8 0.001780517 0.000000567 -0.001774195 11 6 -0.002641703 -0.001119536 0.002754937 12 8 0.000546197 -0.001460965 -0.000658355 13 8 0.000793348 0.000796889 -0.000845607 14 1 0.000156686 0.000224837 -0.000026575 15 1 0.000118594 -0.000127783 0.000139146 16 1 -0.000026869 0.000024538 0.000011227 17 1 0.000037401 0.000264491 0.000130633 18 1 0.000205641 0.000117226 -0.000618061 19 1 0.000031676 0.000086572 0.000177230 20 1 0.000360381 -0.000332923 -0.000090517 21 1 -0.000204934 -0.000154707 0.000293642 22 1 0.000004945 -0.000120507 0.000032304 23 1 -0.000145230 -0.000010070 0.000099704 24 1 0.000022126 0.000039046 0.000164577 25 1 0.000114749 0.000013377 -0.000095459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002840511 RMS 0.000902293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432317 RMS 0.000438596 Search for a saddle point. Step number 43 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03481 -0.00072 0.00280 0.00489 0.00830 Eigenvalues --- 0.01094 0.01209 0.01497 0.01789 0.01864 Eigenvalues --- 0.02365 0.02540 0.02981 0.03217 0.03600 Eigenvalues --- 0.03688 0.03717 0.03786 0.03812 0.03866 Eigenvalues --- 0.03978 0.04082 0.04218 0.04258 0.04540 Eigenvalues --- 0.05038 0.05300 0.05475 0.06456 0.06736 Eigenvalues --- 0.07170 0.07423 0.07635 0.08493 0.08617 Eigenvalues --- 0.09626 0.09677 0.11573 0.11815 0.12582 Eigenvalues --- 0.13107 0.14427 0.16866 0.22498 0.27900 Eigenvalues --- 0.28383 0.30817 0.34156 0.35645 0.36387 Eigenvalues --- 0.37502 0.37703 0.37799 0.38073 0.38095 Eigenvalues --- 0.38344 0.38930 0.39410 0.40417 0.42777 Eigenvalues --- 0.43116 0.44568 0.45100 0.49704 0.50716 Eigenvalues --- 0.69185 0.95399 1.29162 1.30678 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D53 D9 1 -0.61383 -0.58234 -0.13334 -0.12568 -0.12138 D78 A15 D27 D54 D63 1 -0.12118 0.11777 0.11552 -0.11493 0.11140 RFO step: Lambda0=4.565824121D-06 Lambda=-9.44445328D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06589658 RMS(Int)= 0.00258450 Iteration 2 RMS(Cart)= 0.00317091 RMS(Int)= 0.00067303 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00067302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72117 0.00082 0.00000 0.00320 0.00306 2.72423 R2 3.00049 -0.00007 0.00000 0.00087 0.00068 3.00117 R3 2.12460 0.00004 0.00000 0.00000 0.00000 2.12461 R4 2.11838 -0.00002 0.00000 -0.00160 -0.00160 2.11678 R5 2.72089 0.00023 0.00000 -0.00194 -0.00208 2.71880 R6 2.99685 0.00047 0.00000 0.02120 0.02121 3.01806 R7 2.11501 -0.00002 0.00000 0.00019 0.00019 2.11520 R8 2.12600 0.00002 0.00000 -0.00144 -0.00144 2.12455 R9 5.08196 0.00046 0.00000 -0.00589 -0.00523 5.07673 R10 2.72194 0.00011 0.00000 -0.00259 -0.00241 2.71953 R11 2.71747 0.00212 0.00000 0.01365 0.01365 2.73112 R12 2.06991 0.00021 0.00000 -0.00066 -0.00066 2.06925 R13 5.08056 0.00039 0.00000 -0.06990 -0.07048 5.01008 R14 2.07108 -0.00012 0.00000 0.00017 0.00017 2.07125 R15 2.56827 0.00067 0.00000 -0.00773 -0.00787 2.56040 R16 2.81544 0.00170 0.00000 0.02081 0.02074 2.83617 R17 2.05911 0.00006 0.00000 0.00003 0.00003 2.05914 R18 2.81555 0.00157 0.00000 0.01796 0.01785 2.83340 R19 2.05935 -0.00012 0.00000 -0.00006 -0.00006 2.05929 R20 2.12632 -0.00002 0.00000 -0.00059 -0.00059 2.12573 R21 2.11524 -0.00008 0.00000 -0.00297 -0.00297 2.11227 R22 2.11644 0.00007 0.00000 -0.00042 -0.00042 2.11602 R23 2.12524 0.00005 0.00000 -0.00088 -0.00088 2.12435 R24 2.66640 0.00032 0.00000 -0.00475 -0.00449 2.66192 R25 2.30332 0.00041 0.00000 -0.00114 -0.00114 2.30218 R26 2.66530 0.00068 0.00000 -0.00132 -0.00108 2.66422 R27 2.30340 0.00064 0.00000 -0.00087 -0.00087 2.30252 A1 1.95836 0.00035 0.00000 0.00649 0.00423 1.96259 A2 1.93916 -0.00004 0.00000 -0.00027 0.00012 1.93928 A3 1.94884 -0.00007 0.00000 -0.00142 -0.00061 1.94824 A4 1.81626 -0.00027 0.00000 -0.00451 -0.00365 1.81261 A5 1.90854 -0.00004 0.00000 -0.00338 -0.00280 1.90575 A6 1.88694 0.00004 0.00000 0.00280 0.00245 1.88940 A7 1.95917 0.00005 0.00000 0.00192 -0.00207 1.95710 A8 1.95735 -0.00001 0.00000 -0.00325 -0.00208 1.95526 A9 1.93286 0.00002 0.00000 0.00839 0.00933 1.94219 A10 1.90533 0.00002 0.00000 0.00414 0.00548 1.91081 A11 1.81900 -0.00018 0.00000 -0.01157 -0.01030 1.80869 A12 1.88373 0.00009 0.00000 -0.00018 -0.00078 1.88296 A13 1.72391 -0.00017 0.00000 -0.00137 -0.00138 1.72253 A14 1.88962 0.00008 0.00000 0.01461 0.01472 1.90434 A15 1.05499 0.00006 0.00000 -0.00531 -0.00530 1.04969 A16 2.07753 -0.00012 0.00000 -0.01234 -0.01327 2.06427 A17 2.11633 -0.00033 0.00000 -0.00896 -0.00829 2.10804 A18 2.08836 0.00044 0.00000 0.02152 0.02174 2.11010 A19 2.08228 -0.00004 0.00000 0.00341 0.00363 2.08591 A20 1.85271 0.00012 0.00000 0.06723 0.06762 1.92033 A21 2.09226 0.00008 0.00000 -0.00713 -0.00780 2.08446 A22 1.75491 -0.00019 0.00000 -0.05995 -0.06076 1.69415 A23 2.10761 -0.00004 0.00000 0.00440 0.00472 2.11234 A24 1.05535 0.00011 0.00000 0.00721 0.00879 1.06414 A25 1.81988 -0.00002 0.00000 0.00325 0.00300 1.82287 A26 1.57744 0.00017 0.00000 0.00139 0.00177 1.57921 A27 1.41027 -0.00008 0.00000 0.00835 0.00844 1.41872 A28 1.88278 0.00017 0.00000 -0.00173 -0.00165 1.88113 A29 2.26405 -0.00023 0.00000 -0.01638 -0.01672 2.24733 A30 2.13314 0.00005 0.00000 0.01715 0.01733 2.15046 A31 1.81668 0.00007 0.00000 0.00287 0.00185 1.81853 A32 1.57206 0.00009 0.00000 0.01527 0.01560 1.58766 A33 1.41326 -0.00017 0.00000 -0.00749 -0.00695 1.40631 A34 1.88067 0.00047 0.00000 0.00732 0.00748 1.88815 A35 2.25687 0.00004 0.00000 0.00670 0.00625 2.26312 A36 2.14296 -0.00052 0.00000 -0.01491 -0.01469 2.12828 A37 1.95810 0.00016 0.00000 -0.00363 -0.00726 1.95083 A38 1.81439 -0.00014 0.00000 -0.00684 -0.00590 1.80849 A39 1.91203 -0.00001 0.00000 -0.00476 -0.00337 1.90866 A40 1.93361 0.00004 0.00000 -0.00288 -0.00211 1.93150 A41 1.95683 -0.00013 0.00000 0.00994 0.01101 1.96784 A42 1.88226 0.00008 0.00000 0.00727 0.00671 1.88897 A43 1.95754 -0.00031 0.00000 -0.00418 -0.00629 1.95125 A44 1.90193 0.00009 0.00000 0.00417 0.00495 1.90688 A45 1.81658 0.00012 0.00000 0.00286 0.00341 1.81999 A46 1.95574 0.00021 0.00000 -0.00034 0.00014 1.95588 A47 1.93674 -0.00006 0.00000 -0.00307 -0.00242 1.93432 A48 1.88908 -0.00005 0.00000 0.00102 0.00070 1.88977 A49 1.89450 -0.00104 0.00000 -0.00786 -0.00809 1.88641 A50 2.36131 -0.00102 0.00000 -0.02783 -0.02781 2.33349 A51 2.02738 0.00206 0.00000 0.03575 0.03574 2.06312 A52 1.87072 0.00165 0.00000 0.01517 0.01535 1.88607 A53 1.89600 -0.00126 0.00000 -0.01298 -0.01319 1.88281 A54 2.36171 -0.00118 0.00000 -0.02982 -0.02972 2.33199 A55 2.02547 0.00243 0.00000 0.04279 0.04289 2.06836 D1 0.75287 -0.00009 0.00000 0.05369 0.05346 0.80633 D2 -1.20896 0.00008 0.00000 0.07910 0.07962 -1.12935 D3 -2.34030 -0.00010 0.00000 0.03761 0.03794 -2.30236 D4 -1.27232 0.00005 0.00000 0.05542 0.05528 -1.21704 D5 3.04904 0.00023 0.00000 0.08083 0.08144 3.13048 D6 1.91770 0.00004 0.00000 0.03935 0.03976 1.95746 D7 2.90271 0.00007 0.00000 0.05301 0.05248 2.95518 D8 0.94087 0.00024 0.00000 0.07842 0.07864 1.01951 D9 -0.19046 0.00006 0.00000 0.03693 0.03696 -0.15350 D10 0.07888 -0.00003 0.00000 -0.09778 -0.09754 -0.01866 D11 2.25467 0.00009 0.00000 -0.09809 -0.09814 2.15652 D12 -2.01610 0.00013 0.00000 -0.09366 -0.09342 -2.10952 D13 2.17700 -0.00006 0.00000 -0.09747 -0.09742 2.07958 D14 -1.93040 0.00006 0.00000 -0.09778 -0.09803 -2.02843 D15 0.08202 0.00010 0.00000 -0.09335 -0.09331 -0.01129 D16 -2.09346 -0.00016 0.00000 -0.09804 -0.09768 -2.19114 D17 0.08233 -0.00004 0.00000 -0.09835 -0.09829 -0.01596 D18 2.09475 0.00000 0.00000 -0.09391 -0.09356 2.00119 D19 -0.82905 0.00007 0.00000 0.07953 0.07974 -0.74931 D20 1.18517 0.00006 0.00000 0.12197 0.12190 1.30707 D21 2.26368 0.00008 0.00000 0.09542 0.09515 2.35884 D22 -2.98167 0.00001 0.00000 0.07507 0.07566 -2.90601 D23 -0.96745 0.00000 0.00000 0.11752 0.11782 -0.84962 D24 0.11106 0.00002 0.00000 0.09097 0.09108 0.20214 D25 1.19601 -0.00011 0.00000 0.07168 0.07155 1.26756 D26 -3.07295 -0.00012 0.00000 0.11412 0.11371 -2.95924 D27 -1.99444 -0.00010 0.00000 0.08757 0.08697 -1.90747 D28 0.06320 -0.00006 0.00000 -0.14884 -0.14876 -0.08556 D29 2.15337 -0.00001 0.00000 -0.15836 -0.15853 1.99484 D30 -2.12187 0.00000 0.00000 -0.15557 -0.15529 -2.27717 D31 2.24472 -0.00003 0.00000 -0.14861 -0.14886 2.09586 D32 -1.94829 0.00003 0.00000 -0.15812 -0.15864 -2.10693 D33 0.05965 0.00004 0.00000 -0.15534 -0.15540 -0.09575 D34 -2.02946 -0.00001 0.00000 -0.15280 -0.15254 -2.18200 D35 0.06071 0.00004 0.00000 -0.16231 -0.16231 -0.10161 D36 2.06865 0.00006 0.00000 -0.15952 -0.15907 1.90958 D37 1.11554 -0.00002 0.00000 0.02150 0.02043 1.13598 D38 3.01040 0.00021 0.00000 0.02039 0.01948 3.02988 D39 -1.13268 0.00023 0.00000 0.03678 0.03598 -1.09670 D40 -1.05941 0.00017 0.00000 0.03010 0.03006 -1.02935 D41 0.83544 0.00039 0.00000 0.02899 0.02911 0.86455 D42 2.97554 0.00042 0.00000 0.04538 0.04561 3.02116 D43 -3.05463 -0.00031 0.00000 0.01273 0.01245 -3.04218 D44 -1.15978 -0.00009 0.00000 0.01162 0.01150 -1.14827 D45 0.98033 -0.00006 0.00000 0.02801 0.02800 1.00833 D46 -1.26621 0.00001 0.00000 0.09474 0.09462 -1.17159 D47 2.99784 0.00005 0.00000 0.10731 0.10768 3.10552 D48 0.89405 0.00001 0.00000 0.09327 0.09298 0.98703 D49 0.76957 -0.00006 0.00000 0.10617 0.10573 0.87530 D50 -1.24957 -0.00001 0.00000 0.11875 0.11879 -1.13078 D51 2.92983 -0.00006 0.00000 0.10470 0.10409 3.03391 D52 -2.32475 -0.00001 0.00000 0.10037 0.10034 -2.22441 D53 1.93930 0.00003 0.00000 0.11294 0.11340 2.05269 D54 -0.16450 -0.00001 0.00000 0.09890 0.09870 -0.06580 D55 1.10097 -0.00008 0.00000 0.02703 0.02678 1.12775 D56 -1.04474 -0.00012 0.00000 0.02494 0.02487 -1.01987 D57 3.12449 -0.00016 0.00000 0.02603 0.02559 -3.13311 D58 -0.84553 0.00014 0.00000 0.02525 0.02562 -0.81990 D59 -2.99123 0.00010 0.00000 0.02316 0.02371 -2.96752 D60 1.17799 0.00006 0.00000 0.02424 0.02443 1.20242 D61 2.24957 0.00007 0.00000 0.03014 0.03019 2.27976 D62 0.10386 0.00003 0.00000 0.02804 0.02828 0.13214 D63 -2.01010 -0.00001 0.00000 0.02913 0.02899 -1.98111 D64 1.06416 0.00001 0.00000 -0.00616 -0.00664 1.05753 D65 -0.82679 -0.00051 0.00000 -0.01801 -0.01876 -0.84554 D66 -2.97761 0.00002 0.00000 -0.00072 -0.00154 -2.97915 D67 -1.11592 0.00009 0.00000 -0.00989 -0.00818 -1.12410 D68 -3.00687 -0.00043 0.00000 -0.02174 -0.02030 -3.02717 D69 1.12549 0.00010 0.00000 -0.00445 -0.00308 1.12241 D70 3.08165 0.00005 0.00000 -0.04691 -0.04634 3.03531 D71 1.19070 -0.00048 0.00000 -0.05876 -0.05846 1.13224 D72 -0.96012 0.00005 0.00000 -0.04147 -0.04125 -1.00137 D73 0.00561 -0.00005 0.00000 -0.01855 -0.01845 -0.01284 D74 1.65822 0.00021 0.00000 0.00105 0.00129 1.65952 D75 -1.56161 0.00010 0.00000 -0.01270 -0.01235 -1.57396 D76 -1.65454 -0.00028 0.00000 -0.02070 -0.02094 -1.67548 D77 -0.00194 -0.00002 0.00000 -0.00110 -0.00119 -0.00313 D78 3.06142 -0.00012 0.00000 -0.01485 -0.01484 3.04658 D79 1.57332 -0.00024 0.00000 -0.00893 -0.00918 1.56414 D80 -3.05726 0.00002 0.00000 0.01067 0.01056 -3.04670 D81 0.00610 -0.00008 0.00000 -0.00307 -0.00309 0.00301 D82 -1.84179 0.00008 0.00000 -0.00588 -0.00566 -1.84745 D83 1.30316 -0.00011 0.00000 -0.03010 -0.02971 1.27346 D84 -0.00677 0.00013 0.00000 -0.00215 -0.00206 -0.00883 D85 3.13819 -0.00006 0.00000 -0.02637 -0.02611 3.11208 D86 3.05640 0.00008 0.00000 -0.01477 -0.01498 3.04142 D87 -0.08182 -0.00012 0.00000 -0.03899 -0.03903 -0.12086 D88 1.83971 0.00004 0.00000 0.01270 0.01199 1.85170 D89 -1.29978 0.00012 0.00000 0.01761 0.01707 -1.28271 D90 0.01005 -0.00011 0.00000 0.00398 0.00403 0.01408 D91 -3.12944 -0.00003 0.00000 0.00889 0.00912 -3.12033 D92 -3.05956 -0.00003 0.00000 0.01554 0.01537 -3.04419 D93 0.08414 0.00004 0.00000 0.02045 0.02045 0.10459 D94 0.01290 -0.00018 0.00000 0.00474 0.00473 0.01763 D95 -3.13133 -0.00003 0.00000 0.02360 0.02434 -3.10699 D96 -0.01408 0.00017 0.00000 -0.00535 -0.00538 -0.01945 D97 3.12587 0.00011 0.00000 -0.00928 -0.00965 3.11622 Item Value Threshold Converged? Maximum Force 0.002432 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.356264 0.001800 NO RMS Displacement 0.066046 0.001200 NO Predicted change in Energy=-6.191295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.237238 -0.485791 2.231476 2 6 0 3.225214 -0.928574 -0.008955 3 6 0 2.484410 1.399762 0.588548 4 6 0 2.244539 -1.233141 0.998745 5 6 0 0.217192 0.698262 -0.670359 6 6 0 0.100555 -0.631857 -0.440263 7 6 0 3.416957 0.644678 -0.205965 8 6 0 2.364618 1.079130 1.992678 9 6 0 -0.595901 1.415895 0.367137 10 8 0 -1.195900 0.449435 1.197910 11 6 0 -0.785934 -0.824204 0.753574 12 8 0 -1.176488 -1.805577 1.361009 13 8 0 -0.798592 2.591868 0.612418 14 1 0 3.133918 -0.735798 2.861948 15 1 0 1.315925 -0.692522 2.834125 16 1 0 2.976497 -1.400432 -0.993005 17 1 0 4.247362 -1.283940 0.295839 18 1 0 1.853872 2.169702 0.131775 19 1 0 1.483054 -2.003532 0.831467 20 1 0 0.713991 1.206778 -1.496159 21 1 0 0.475318 -1.473869 -1.021711 22 1 0 4.471888 0.828153 0.138756 23 1 0 3.356778 0.891838 -1.294402 24 1 0 1.494273 1.597542 2.469743 25 1 0 3.296690 1.369663 2.549963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.488309 0.000000 3 C 2.513089 2.515343 0.000000 4 C 1.441600 1.438729 2.675440 0.000000 5 C 3.728701 3.483138 2.686490 3.259810 0.000000 6 C 3.424170 3.168212 3.296771 2.651218 1.354904 7 C 2.934419 1.597091 1.439113 2.520336 3.233733 8 C 1.588151 2.962775 1.445247 2.519706 3.442131 9 C 3.888296 4.498766 3.088300 3.935025 1.500838 10 O 3.705313 4.785570 3.849562 3.835016 2.355668 11 C 3.382054 4.084319 3.958335 3.067753 2.313386 12 O 3.762058 4.692645 4.926771 3.487456 3.512551 13 O 4.616232 5.382437 3.492819 4.903120 2.502614 14 H 1.124293 2.878816 3.186037 2.123646 4.800106 15 H 1.120153 3.432814 3.284148 2.126785 3.927200 16 H 3.432251 1.119314 3.253390 2.128571 3.481720 17 H 2.902469 1.124264 3.224273 2.123195 4.594010 18 H 3.406957 3.391121 1.095001 3.533214 2.342493 19 H 2.198262 2.212909 3.555859 1.096058 3.340296 20 H 4.368104 3.616317 2.741829 3.810554 1.089652 21 H 3.829345 2.980764 3.858386 2.696356 2.215453 22 H 3.331604 2.159190 2.116393 3.154298 4.332894 23 H 3.947536 2.232394 2.136472 3.318302 3.206852 24 H 2.224644 3.939716 2.135037 3.277118 3.507118 25 H 2.160227 3.440212 2.123171 3.207474 4.506059 6 7 8 9 10 6 C 0.000000 7 C 3.561315 0.000000 8 C 3.738003 2.475924 0.000000 9 C 2.308730 4.126288 3.394181 0.000000 10 O 2.352360 4.825706 3.702088 1.408626 0.000000 11 C 1.499369 4.554408 3.883817 2.281116 1.409845 12 O 2.500608 5.436810 4.610854 3.420928 2.260986 13 O 3.508419 4.715098 3.768208 1.218261 2.256252 14 H 4.485164 3.376080 2.154395 4.976486 4.787601 15 H 3.493197 3.929960 2.224082 3.766501 3.207885 16 H 3.027751 2.235154 3.928985 4.748021 5.062708 17 H 4.261816 2.158923 3.465268 5.545393 5.783374 18 H 3.354114 2.209752 2.216567 2.573909 3.660201 19 H 2.325961 3.439369 3.410039 4.028664 3.650770 20 H 2.207215 3.047389 3.861716 2.287229 3.388105 21 H 1.089731 3.715767 4.378790 3.380406 3.379169 22 H 4.644938 1.124888 2.817908 5.106866 5.778326 23 H 3.695158 1.117767 3.438656 4.319608 5.209051 24 H 3.921837 3.429880 1.119751 2.970315 3.189473 25 H 4.812777 2.852228 1.124160 4.463086 4.781029 11 12 13 14 15 11 C 0.000000 12 O 1.218443 0.000000 13 O 3.419011 4.476686 0.000000 14 H 4.451775 4.687947 5.621244 0.000000 15 H 2.960379 3.101787 4.493816 1.818721 0.000000 16 H 4.187895 4.790909 5.724258 3.914994 4.231496 17 H 5.074934 5.552013 6.370538 2.850462 3.922498 18 H 4.039639 5.147518 2.728517 4.187398 3.972960 19 H 2.558357 2.718964 5.135328 2.907809 2.399441 20 H 3.381710 4.561974 2.941509 5.350023 4.766657 21 H 2.272545 2.918193 4.563271 4.764002 4.023008 22 H 5.545537 6.350952 5.577903 3.413486 4.420133 23 H 4.929612 5.905740 4.877824 4.469241 4.870320 24 H 3.742918 4.465811 3.113771 2.878670 2.325720 25 H 4.970703 5.612939 4.692462 2.134666 2.873463 16 17 18 19 20 16 H 0.000000 17 H 1.813777 0.000000 18 H 3.907848 4.205158 0.000000 19 H 2.433680 2.906219 4.247700 0.000000 20 H 3.488501 4.679706 2.208330 4.039231 0.000000 21 H 2.502421 4.000041 4.062826 2.174936 2.732752 22 H 2.912674 2.129794 2.941736 4.175095 4.115591 23 H 2.343065 2.838312 2.434265 4.051336 2.669123 24 H 4.814089 4.539636 2.433674 3.956236 4.060777 25 H 4.508722 3.609218 2.927357 4.197731 4.802913 21 22 23 24 25 21 H 0.000000 22 H 4.755897 0.000000 23 H 3.738147 1.816993 0.000000 24 H 4.760471 3.858970 4.258607 0.000000 25 H 5.366812 2.736465 3.874412 1.818536 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.301522 0.805239 1.443779 2 6 0 -2.343772 0.808308 -0.815732 3 6 0 -1.418055 -1.332079 0.126999 4 6 0 -1.379517 1.343019 0.108518 5 6 0 0.774759 -0.672683 -1.277989 6 6 0 0.789933 0.682070 -1.264650 7 6 0 -2.414571 -0.786099 -0.756126 8 6 0 -1.309232 -0.782818 1.459368 9 6 0 1.651757 -1.151899 -0.158282 10 8 0 2.183222 -0.022637 0.494819 11 6 0 1.670921 1.129035 -0.136736 12 8 0 1.990145 2.221499 0.298261 13 8 0 1.947793 -2.254871 0.265952 14 1 0 -2.208446 1.084805 2.046578 15 1 0 -0.392973 1.174382 1.985086 16 1 0 -2.142570 1.133967 -1.867554 17 1 0 -3.387297 1.130033 -0.548301 18 1 0 -0.734240 -2.115596 -0.215821 19 1 0 -0.682006 2.131737 -0.196025 20 1 0 0.310609 -1.342662 -2.001201 21 1 0 0.344897 1.389620 -1.963814 22 1 0 -3.448460 -0.990804 -0.363006 23 1 0 -2.346469 -1.199005 -1.792598 24 1 0 -0.396376 -1.151323 1.992979 25 1 0 -2.210144 -1.049649 2.076533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1433930 0.7306308 0.5965604 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.9516505407 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000444 0.006682 0.003376 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.629699654337E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9999 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 0.000139128 0.001324935 -0.000569200 2 6 0.000374576 0.002515980 -0.000916737 3 6 0.001937674 -0.000447200 0.002252856 4 6 0.000718095 -0.000840774 0.001432633 5 6 -0.003688304 0.003731712 0.001868855 6 6 -0.002569003 -0.004408579 0.003126259 7 6 -0.000182598 -0.002641923 0.000929240 8 6 -0.001610606 -0.000486543 -0.004217636 9 6 0.007089881 -0.004198976 -0.006923070 10 8 -0.003130164 -0.000195637 0.004291976 11 6 0.005250001 0.002073665 -0.007554411 12 8 -0.001836730 0.004104531 0.001600439 13 8 -0.002622765 -0.001998775 0.002140765 14 1 0.000077321 -0.000383896 -0.000159897 15 1 0.000234369 0.000080134 0.000335364 16 1 0.000068230 0.000113405 0.000097610 17 1 0.000082781 0.000414559 0.000265535 18 1 -0.000333891 0.000406466 0.001461862 19 1 0.000291896 -0.000177278 0.000029037 20 1 -0.000054310 0.001454629 0.001159605 21 1 0.000205762 0.000093289 -0.000135690 22 1 0.000002873 0.000060401 -0.000253676 23 1 -0.000508560 -0.000561029 0.000001023 24 1 0.000171277 -0.000004361 -0.000166788 25 1 -0.000106933 -0.000028733 -0.000095955 ------------------------------------------------------------------- Cartesian Forces: Max 0.007554411 RMS 0.002296981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006417492 RMS 0.001109602 Search for a saddle point. Step number 44 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03480 -0.00103 0.00280 0.00494 0.00829 Eigenvalues --- 0.01093 0.01237 0.01503 0.01799 0.01866 Eigenvalues --- 0.02374 0.02545 0.02991 0.03216 0.03618 Eigenvalues --- 0.03687 0.03718 0.03804 0.03825 0.03878 Eigenvalues --- 0.03984 0.04096 0.04223 0.04278 0.04554 Eigenvalues --- 0.05082 0.05334 0.05517 0.06457 0.06738 Eigenvalues --- 0.07169 0.07423 0.07623 0.08494 0.08606 Eigenvalues --- 0.09620 0.09675 0.11574 0.11775 0.12633 Eigenvalues --- 0.13333 0.14404 0.16756 0.22682 0.27900 Eigenvalues --- 0.28381 0.30813 0.34206 0.35650 0.36323 Eigenvalues --- 0.37506 0.37702 0.37798 0.38072 0.38095 Eigenvalues --- 0.38344 0.38933 0.39401 0.40419 0.42774 Eigenvalues --- 0.43119 0.44614 0.45024 0.49734 0.50765 Eigenvalues --- 0.69169 0.95233 1.29166 1.30697 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D53 D9 1 0.61068 0.58271 0.13369 0.12881 0.12168 D78 A15 D54 D27 D63 1 0.12084 -0.11782 0.11762 -0.11340 -0.11157 RFO step: Lambda0=1.416155242D-05 Lambda=-1.85649270D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06774060 RMS(Int)= 0.00262938 Iteration 2 RMS(Cart)= 0.00318906 RMS(Int)= 0.00072995 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00072994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72423 -0.00086 0.00000 -0.00194 -0.00217 2.72206 R2 3.00117 -0.00114 0.00000 -0.01227 -0.01238 2.98879 R3 2.12461 0.00006 0.00000 0.00036 0.00036 2.12496 R4 2.11678 -0.00003 0.00000 -0.00081 -0.00081 2.11597 R5 2.71880 0.00048 0.00000 0.00090 0.00058 2.71938 R6 3.01806 -0.00207 0.00000 0.01967 0.01969 3.03776 R7 2.11520 -0.00015 0.00000 0.00020 0.00020 2.11540 R8 2.12455 0.00002 0.00000 -0.00126 -0.00126 2.12329 R9 5.07673 0.00025 0.00000 -0.05776 -0.05718 5.01955 R10 2.71953 0.00019 0.00000 -0.00506 -0.00463 2.71490 R11 2.73112 -0.00392 0.00000 -0.00880 -0.00865 2.72247 R12 2.06925 -0.00013 0.00000 -0.00009 -0.00009 2.06917 R13 5.01008 0.00099 0.00000 -0.02580 -0.02637 4.98371 R14 2.07125 -0.00008 0.00000 0.00032 0.00032 2.07157 R15 2.56040 0.00205 0.00000 0.01987 0.01971 2.58011 R16 2.83617 -0.00513 0.00000 -0.03951 -0.03952 2.79666 R17 2.05914 -0.00022 0.00000 -0.00099 -0.00099 2.05816 R18 2.83340 -0.00386 0.00000 -0.02905 -0.02916 2.80424 R19 2.05929 0.00007 0.00000 0.00003 0.00003 2.05932 R20 2.12573 -0.00007 0.00000 -0.00077 -0.00077 2.12496 R21 2.11227 -0.00010 0.00000 -0.00158 -0.00158 2.11070 R22 2.11602 -0.00021 0.00000 0.00119 0.00119 2.11721 R23 2.12435 -0.00014 0.00000 0.00099 0.00099 2.12534 R24 2.66192 -0.00096 0.00000 0.00795 0.00813 2.67005 R25 2.30218 -0.00106 0.00000 0.00229 0.00229 2.30447 R26 2.66422 -0.00207 0.00000 0.00037 0.00050 2.66472 R27 2.30252 -0.00192 0.00000 0.00122 0.00122 2.30374 A1 1.96259 -0.00033 0.00000 -0.00446 -0.00740 1.95520 A2 1.93928 -0.00021 0.00000 -0.00544 -0.00471 1.93457 A3 1.94824 0.00031 0.00000 0.00471 0.00553 1.95377 A4 1.81261 0.00031 0.00000 0.01405 0.01477 1.82738 A5 1.90575 0.00004 0.00000 -0.00577 -0.00459 1.90115 A6 1.88940 -0.00012 0.00000 -0.00266 -0.00308 1.88632 A7 1.95710 -0.00002 0.00000 -0.00274 -0.00671 1.95039 A8 1.95526 -0.00002 0.00000 -0.00492 -0.00375 1.95152 A9 1.94219 0.00012 0.00000 0.01069 0.01160 1.95380 A10 1.91081 0.00018 0.00000 0.00448 0.00566 1.91646 A11 1.80869 -0.00039 0.00000 -0.00837 -0.00693 1.80176 A12 1.88296 0.00012 0.00000 0.00088 0.00028 1.88324 A13 1.72253 -0.00011 0.00000 -0.00216 -0.00208 1.72045 A14 1.90434 0.00024 0.00000 0.00182 0.00198 1.90632 A15 1.04969 -0.00007 0.00000 0.01430 0.01465 1.06434 A16 2.06427 -0.00021 0.00000 -0.00600 -0.00706 2.05721 A17 2.10804 0.00089 0.00000 0.03929 0.04006 2.14810 A18 2.11010 -0.00068 0.00000 -0.03299 -0.03275 2.07735 A19 2.08591 -0.00044 0.00000 0.00437 0.00460 2.09051 A20 1.92033 0.00011 0.00000 0.06247 0.06244 1.98277 A21 2.08446 0.00013 0.00000 -0.00155 -0.00276 2.08170 A22 1.69415 -0.00015 0.00000 -0.07498 -0.07526 1.61889 A23 2.11234 0.00031 0.00000 -0.00254 -0.00161 2.11073 A24 1.06414 0.00015 0.00000 0.02537 0.02638 1.09052 A25 1.82287 -0.00032 0.00000 0.01445 0.01416 1.83703 A26 1.57921 0.00072 0.00000 0.01029 0.01056 1.58977 A27 1.41872 -0.00048 0.00000 -0.01864 -0.01854 1.40018 A28 1.88113 -0.00063 0.00000 0.00396 0.00389 1.88502 A29 2.24733 0.00103 0.00000 0.03219 0.03200 2.27933 A30 2.15046 -0.00038 0.00000 -0.03707 -0.03687 2.11360 A31 1.81853 -0.00036 0.00000 -0.01330 -0.01406 1.80447 A32 1.58766 0.00112 0.00000 0.03242 0.03285 1.62050 A33 1.40631 -0.00012 0.00000 0.00596 0.00614 1.41245 A34 1.88815 -0.00169 0.00000 -0.01247 -0.01226 1.87589 A35 2.26312 0.00050 0.00000 -0.00773 -0.00798 2.25514 A36 2.12828 0.00117 0.00000 0.01837 0.01816 2.14644 A37 1.95083 0.00035 0.00000 -0.00839 -0.01155 1.93928 A38 1.80849 -0.00031 0.00000 0.00006 0.00085 1.80933 A39 1.90866 -0.00020 0.00000 -0.00952 -0.00824 1.90043 A40 1.93150 -0.00005 0.00000 -0.00114 -0.00048 1.93102 A41 1.96784 0.00003 0.00000 0.01112 0.01198 1.97982 A42 1.88897 0.00014 0.00000 0.00726 0.00676 1.89573 A43 1.95125 0.00108 0.00000 0.01183 0.00921 1.96046 A44 1.90688 -0.00009 0.00000 0.00368 0.00465 1.91154 A45 1.81999 -0.00052 0.00000 -0.00465 -0.00397 1.81603 A46 1.95588 -0.00029 0.00000 -0.00586 -0.00513 1.95075 A47 1.93432 -0.00039 0.00000 0.00029 0.00090 1.93522 A48 1.88977 0.00018 0.00000 -0.00558 -0.00597 1.88380 A49 1.88641 0.00243 0.00000 0.01054 0.01035 1.89675 A50 2.33349 0.00305 0.00000 0.04944 0.04914 2.38263 A51 2.06312 -0.00547 0.00000 -0.05927 -0.05951 2.00361 A52 1.88607 -0.00290 0.00000 -0.01976 -0.01954 1.86653 A53 1.88281 0.00279 0.00000 0.01771 0.01755 1.90036 A54 2.33199 0.00362 0.00000 0.05222 0.05220 2.38418 A55 2.06836 -0.00642 0.00000 -0.06980 -0.06980 1.99856 D1 0.80633 -0.00022 0.00000 0.05477 0.05397 0.86029 D2 -1.12935 0.00017 0.00000 0.10299 0.10314 -1.02620 D3 -2.30236 -0.00007 0.00000 0.04516 0.04492 -2.25744 D4 -1.21704 -0.00027 0.00000 0.04351 0.04319 -1.17384 D5 3.13048 0.00012 0.00000 0.09172 0.09237 -3.06034 D6 1.95746 -0.00012 0.00000 0.03390 0.03415 1.99161 D7 2.95518 -0.00018 0.00000 0.04744 0.04660 3.00178 D8 1.01951 0.00021 0.00000 0.09565 0.09578 1.11529 D9 -0.15350 -0.00003 0.00000 0.03783 0.03755 -0.11595 D10 -0.01866 -0.00014 0.00000 -0.11850 -0.11848 -0.13714 D11 2.15652 0.00019 0.00000 -0.11506 -0.11514 2.04138 D12 -2.10952 0.00008 0.00000 -0.12220 -0.12195 -2.23147 D13 2.07958 -0.00037 0.00000 -0.11866 -0.11892 1.96065 D14 -2.02843 -0.00005 0.00000 -0.11522 -0.11558 -2.14401 D15 -0.01129 -0.00015 0.00000 -0.12235 -0.12239 -0.13368 D16 -2.19114 -0.00034 0.00000 -0.11717 -0.11707 -2.30821 D17 -0.01596 -0.00002 0.00000 -0.11374 -0.11373 -0.12968 D18 2.00119 -0.00012 0.00000 -0.12087 -0.12054 1.88065 D19 -0.74931 0.00041 0.00000 0.08459 0.08455 -0.66477 D20 1.30707 0.00024 0.00000 0.11046 0.11037 1.41744 D21 2.35884 0.00026 0.00000 0.09438 0.09373 2.45256 D22 -2.90601 0.00021 0.00000 0.08448 0.08496 -2.82104 D23 -0.84962 0.00004 0.00000 0.11034 0.11079 -0.73883 D24 0.20214 0.00006 0.00000 0.09426 0.09414 0.29629 D25 1.26756 -0.00002 0.00000 0.07925 0.07902 1.34658 D26 -2.95924 -0.00019 0.00000 0.10511 0.10485 -2.85439 D27 -1.90747 -0.00017 0.00000 0.08903 0.08820 -1.81927 D28 -0.08556 0.00010 0.00000 -0.14062 -0.14041 -0.22597 D29 1.99484 0.00004 0.00000 -0.14614 -0.14621 1.84863 D30 -2.27717 -0.00004 0.00000 -0.14192 -0.14163 -2.41879 D31 2.09586 0.00019 0.00000 -0.14562 -0.14588 1.94998 D32 -2.10693 0.00013 0.00000 -0.15114 -0.15168 -2.25861 D33 -0.09575 0.00005 0.00000 -0.14692 -0.14709 -0.24284 D34 -2.18200 0.00020 0.00000 -0.14688 -0.14662 -2.32862 D35 -0.10161 0.00014 0.00000 -0.15240 -0.15242 -0.25403 D36 1.90958 0.00007 0.00000 -0.14819 -0.14784 1.76174 D37 1.13598 -0.00017 0.00000 0.01005 0.00924 1.14522 D38 3.02988 -0.00065 0.00000 0.01836 0.01777 3.04766 D39 -1.09670 -0.00113 0.00000 -0.01942 -0.02005 -1.11674 D40 -1.02935 0.00003 0.00000 0.01725 0.01752 -1.01183 D41 0.86455 -0.00046 0.00000 0.02556 0.02606 0.89061 D42 3.02116 -0.00093 0.00000 -0.01223 -0.01176 3.00940 D43 -3.04218 0.00094 0.00000 0.05472 0.05442 -2.98776 D44 -1.14827 0.00045 0.00000 0.06303 0.06295 -1.08533 D45 1.00833 -0.00002 0.00000 0.02525 0.02513 1.03346 D46 -1.17159 -0.00055 0.00000 0.07483 0.07466 -1.09693 D47 3.10552 -0.00035 0.00000 0.08050 0.08080 -3.09687 D48 0.98703 -0.00052 0.00000 0.06421 0.06389 1.05092 D49 0.87530 -0.00042 0.00000 0.07287 0.07252 0.94782 D50 -1.13078 -0.00023 0.00000 0.07855 0.07866 -1.05212 D51 3.03391 -0.00040 0.00000 0.06226 0.06175 3.09566 D52 -2.22441 -0.00025 0.00000 0.06573 0.06561 -2.15880 D53 2.05269 -0.00005 0.00000 0.07141 0.07175 2.12444 D54 -0.06580 -0.00023 0.00000 0.05512 0.05484 -0.01096 D55 1.12775 0.00037 0.00000 0.05594 0.05601 1.18376 D56 -1.01987 -0.00010 0.00000 0.04667 0.04686 -0.97301 D57 -3.13311 0.00014 0.00000 0.05764 0.05736 -3.07576 D58 -0.81990 0.00046 0.00000 0.06091 0.06137 -0.75853 D59 -2.96752 -0.00001 0.00000 0.05164 0.05222 -2.91531 D60 1.20242 0.00023 0.00000 0.06261 0.06272 1.26514 D61 2.27976 0.00033 0.00000 0.06987 0.06979 2.34955 D62 0.13214 -0.00014 0.00000 0.06060 0.06064 0.19278 D63 -1.98111 0.00010 0.00000 0.07157 0.07114 -1.90997 D64 1.05753 -0.00065 0.00000 -0.02588 -0.02719 1.03034 D65 -0.84554 0.00083 0.00000 -0.02042 -0.02170 -0.86724 D66 -2.97915 -0.00016 0.00000 -0.03259 -0.03409 -3.01324 D67 -1.12410 -0.00011 0.00000 -0.01639 -0.01514 -1.13924 D68 -3.02717 0.00138 0.00000 -0.01093 -0.00965 -3.03682 D69 1.12241 0.00039 0.00000 -0.02309 -0.02204 1.10036 D70 3.03531 -0.00053 0.00000 -0.05161 -0.05082 2.98449 D71 1.13224 0.00096 0.00000 -0.04615 -0.04533 1.08691 D72 -1.00137 -0.00003 0.00000 -0.05832 -0.05773 -1.05909 D73 -0.01284 0.00012 0.00000 -0.00592 -0.00594 -0.01878 D74 1.65952 0.00072 0.00000 0.02113 0.02137 1.68088 D75 -1.57396 0.00045 0.00000 -0.00091 -0.00063 -1.57459 D76 -1.67548 -0.00037 0.00000 -0.02327 -0.02362 -1.69911 D77 -0.00313 0.00023 0.00000 0.00378 0.00369 0.00056 D78 3.04658 -0.00004 0.00000 -0.01826 -0.01831 3.02827 D79 1.56414 -0.00050 0.00000 -0.01025 -0.01019 1.55394 D80 -3.04670 0.00011 0.00000 0.01681 0.01712 -3.02958 D81 0.00301 -0.00017 0.00000 -0.00524 -0.00488 -0.00186 D82 -1.84745 -0.00009 0.00000 -0.02304 -0.02267 -1.87012 D83 1.27346 0.00040 0.00000 0.02007 0.02068 1.29413 D84 -0.00883 -0.00025 0.00000 -0.00397 -0.00371 -0.01254 D85 3.11208 0.00024 0.00000 0.03914 0.03963 -3.13147 D86 3.04142 -0.00004 0.00000 -0.01151 -0.01116 3.03025 D87 -0.12086 0.00045 0.00000 0.03160 0.03218 -0.08867 D88 1.85170 -0.00030 0.00000 -0.00654 -0.00754 1.84416 D89 -1.28271 -0.00036 0.00000 -0.02834 -0.02935 -1.31206 D90 0.01408 -0.00012 0.00000 -0.00232 -0.00243 0.01165 D91 -3.12033 -0.00018 0.00000 -0.02412 -0.02424 3.13861 D92 -3.04419 0.00015 0.00000 0.01915 0.01940 -3.02480 D93 0.10459 0.00010 0.00000 -0.00265 -0.00242 0.10217 D94 0.01763 0.00014 0.00000 0.00221 0.00187 0.01950 D95 -3.10699 -0.00036 0.00000 -0.03450 -0.03228 -3.13927 D96 -0.01945 -0.00001 0.00000 -0.00007 0.00025 -0.01920 D97 3.11622 0.00007 0.00000 0.01841 0.01721 3.13343 Item Value Threshold Converged? Maximum Force 0.006417 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.343278 0.001800 NO RMS Displacement 0.067886 0.001200 NO Predicted change in Energy=-1.453101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319417 -0.479973 2.256640 2 6 0 3.158077 -0.928610 -0.045533 3 6 0 2.476744 1.401685 0.600514 4 6 0 2.248727 -1.229312 1.028471 5 6 0 0.261115 0.678359 -0.673597 6 6 0 0.130472 -0.659721 -0.435673 7 6 0 3.424761 0.651291 -0.175490 8 6 0 2.346288 1.080238 1.998793 9 6 0 -0.574626 1.401672 0.310546 10 8 0 -1.223438 0.455541 1.135317 11 6 0 -0.797264 -0.820014 0.711363 12 8 0 -1.272110 -1.747880 1.343626 13 8 0 -0.842428 2.565262 0.558453 14 1 0 3.278728 -0.695609 2.802242 15 1 0 1.467845 -0.720088 2.942899 16 1 0 2.794842 -1.333682 -1.023838 17 1 0 4.183391 -1.347911 0.142590 18 1 0 1.833610 2.177041 0.171412 19 1 0 1.484701 -2.007728 0.918714 20 1 0 0.771231 1.208965 -1.476367 21 1 0 0.514828 -1.502302 -1.010017 22 1 0 4.463582 0.780066 0.235264 23 1 0 3.432142 0.928916 -1.257344 24 1 0 1.434655 1.550034 2.449865 25 1 0 3.242185 1.437231 2.577443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.490908 0.000000 3 C 2.511601 2.512343 0.000000 4 C 1.440452 1.439035 2.675310 0.000000 5 C 3.763592 3.371825 2.656232 3.238340 0.000000 6 C 3.474527 3.064458 3.290604 2.637263 1.365333 7 C 2.901171 1.607513 1.436666 2.523736 3.202733 8 C 1.581602 2.978882 1.440671 2.507002 3.413374 9 C 3.962746 4.414757 3.065117 3.925407 1.479926 10 O 3.832019 4.744255 3.856494 3.860838 2.350684 11 C 3.495313 4.028574 3.958202 3.089684 2.298565 12 O 3.916664 4.714608 4.952361 3.572748 3.508077 13 O 4.706863 5.345651 3.517468 4.916803 2.509215 14 H 1.124481 2.859836 3.144746 2.119434 4.803669 15 H 1.119724 3.439635 3.317614 2.129347 4.060898 16 H 3.422920 1.119422 3.197177 2.126290 3.254343 17 H 2.949054 1.123598 3.268427 2.131144 4.489563 18 H 3.412317 3.383245 1.094955 3.536964 2.330843 19 H 2.195639 2.212342 3.565039 1.096228 3.353756 20 H 4.380038 3.509066 2.694318 3.795050 1.089129 21 H 3.869463 2.871605 3.856950 2.690049 2.220997 22 H 3.204855 2.168586 2.113609 3.093923 4.300826 23 H 3.946037 2.234727 2.141946 3.359073 3.234030 24 H 2.222851 3.916742 2.127923 3.226118 3.448627 25 H 2.151763 3.533310 2.120238 3.239864 4.475704 6 7 8 9 10 6 C 0.000000 7 C 3.555107 0.000000 8 C 3.723429 2.464671 0.000000 9 C 2.302900 4.098097 3.388988 0.000000 10 O 2.354760 4.833454 3.725423 1.412929 0.000000 11 C 1.483940 4.558151 3.892346 2.268504 1.410107 12 O 2.513410 5.488564 4.638998 3.387243 2.213781 13 O 3.512170 4.734011 3.801025 1.219474 2.220104 14 H 4.516293 3.271445 2.160696 5.045342 4.936931 15 H 3.634138 3.928682 2.214536 3.950043 3.448544 16 H 2.810521 2.248691 3.894163 4.540491 4.899984 17 H 4.151403 2.161829 3.565998 5.497922 5.785477 18 H 3.363994 2.231595 2.192063 2.533803 3.638436 19 H 2.342098 3.468645 3.382963 4.029232 3.667237 20 H 2.232847 3.007407 3.817606 2.245334 3.371535 21 H 1.089744 3.715118 4.367688 3.371033 3.384845 22 H 4.615083 1.124479 2.771835 5.076968 5.766941 23 H 3.754989 1.116933 3.435754 4.328506 5.255790 24 H 3.861379 3.414784 1.120379 2.938692 3.160919 25 H 4.812363 2.868741 1.124682 4.439385 4.794291 11 12 13 14 15 11 C 0.000000 12 O 1.219086 0.000000 13 O 3.389029 4.405033 0.000000 14 H 4.582681 4.893360 5.714175 0.000000 15 H 3.181267 3.334874 4.670810 1.816503 0.000000 16 H 4.022189 4.724039 5.561937 3.908986 4.227578 17 H 5.040745 5.600443 6.383159 2.884035 3.950959 18 H 4.024349 5.140486 2.731611 4.154726 4.025950 19 H 2.580896 2.801442 5.143691 2.913394 2.399088 20 H 3.370919 4.568429 2.929835 5.312385 4.872004 21 H 2.269417 2.965315 4.565887 4.777365 4.140730 22 H 5.519369 6.365308 5.607595 3.189180 4.307689 23 H 4.982212 6.005021 4.924093 4.375255 4.921353 24 H 3.690662 4.407560 3.129415 2.927061 2.323281 25 H 4.989445 5.660927 4.693915 2.144965 2.817066 16 17 18 19 20 16 H 0.000000 17 H 1.813512 0.000000 18 H 3.831157 4.236459 0.000000 19 H 2.438097 2.884555 4.265266 0.000000 20 H 3.280981 4.560863 2.186549 4.073398 0.000000 21 H 2.286282 3.848466 4.083200 2.217231 2.763004 22 H 2.972871 2.148343 2.978652 4.136742 4.092321 23 H 2.362208 2.776353 2.480819 4.141454 2.684556 24 H 4.715140 4.612716 2.396592 3.873577 3.996468 25 H 4.565884 3.817249 2.884508 4.208072 4.753009 21 22 23 24 25 21 H 0.000000 22 H 4.727852 0.000000 23 H 3.805616 1.820414 0.000000 24 H 4.704638 3.830366 4.256659 0.000000 25 H 5.380446 2.722035 3.872991 1.815534 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.414637 0.809016 1.454202 2 6 0 -2.266734 0.813157 -0.886425 3 6 0 -1.424383 -1.324717 0.129353 4 6 0 -1.389118 1.350342 0.119579 5 6 0 0.742674 -0.661913 -1.256333 6 6 0 0.775102 0.702952 -1.241375 7 6 0 -2.418249 -0.781764 -0.754638 8 6 0 -1.327457 -0.770180 1.455485 9 6 0 1.621110 -1.152247 -0.170928 10 8 0 2.194285 -0.039610 0.484723 11 6 0 1.680620 1.115271 -0.140416 12 8 0 2.082986 2.165890 0.329130 13 8 0 1.970042 -2.237198 0.262945 14 1 0 -2.390875 1.041340 1.961589 15 1 0 -0.587495 1.218961 2.087893 16 1 0 -1.926498 1.077748 -1.919544 17 1 0 -3.320860 1.182592 -0.764733 18 1 0 -0.724114 -2.111456 -0.169968 19 1 0 -0.682233 2.153309 -0.119741 20 1 0 0.277813 -1.352128 -1.958979 21 1 0 0.335344 1.410238 -1.944157 22 1 0 -3.448067 -0.916101 -0.323501 23 1 0 -2.397854 -1.232523 -1.776372 24 1 0 -0.387699 -1.092867 1.973150 25 1 0 -2.199535 -1.091274 2.088958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1558129 0.7224996 0.5953725 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.0629303906 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000700 0.004742 0.003081 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.557752212848E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9999 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 -0.000265293 0.000650278 0.000391812 2 6 0.002118985 0.007013926 -0.000753819 3 6 -0.000097741 0.001389407 -0.000856922 4 6 -0.000353508 -0.003296459 -0.000832326 5 6 0.003392300 -0.004329588 -0.003886287 6 6 0.003547102 0.005570143 -0.003784838 7 6 -0.001325358 -0.006567164 -0.001212456 8 6 -0.001372357 -0.000847349 0.004055182 9 6 -0.010793170 0.004010162 0.009119941 10 8 0.004353719 0.001140833 -0.003274217 11 6 -0.008130469 -0.000873757 0.007537234 12 8 0.002266702 -0.006047048 -0.001572772 13 8 0.003194104 0.003010185 -0.002705528 14 1 0.000385422 0.000190969 -0.000213214 15 1 0.000099031 -0.000152773 0.000394990 16 1 0.000715644 0.000116881 0.000020232 17 1 0.000049443 0.000683722 0.000515757 18 1 0.001914995 0.000667776 -0.001777116 19 1 -0.000504754 0.000152668 -0.000413103 20 1 0.001573806 -0.002137344 -0.001220679 21 1 -0.000050035 -0.000065145 0.000428514 22 1 -0.000041466 -0.000188262 -0.000386916 23 1 -0.000683828 -0.000441424 0.000121521 24 1 -0.000162852 0.000079111 0.000166512 25 1 0.000169575 0.000270252 0.000138498 ------------------------------------------------------------------- Cartesian Forces: Max 0.010793170 RMS 0.003051307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008235070 RMS 0.001528717 Search for a saddle point. Step number 45 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03485 -0.00241 0.00286 0.00491 0.00833 Eigenvalues --- 0.01089 0.01230 0.01506 0.01787 0.01869 Eigenvalues --- 0.02384 0.02539 0.02993 0.03220 0.03629 Eigenvalues --- 0.03680 0.03715 0.03805 0.03836 0.03902 Eigenvalues --- 0.03995 0.04136 0.04218 0.04299 0.04548 Eigenvalues --- 0.05055 0.05313 0.05480 0.06453 0.06742 Eigenvalues --- 0.07165 0.07424 0.07610 0.08486 0.08587 Eigenvalues --- 0.09608 0.09675 0.11570 0.11715 0.12628 Eigenvalues --- 0.14081 0.14492 0.16528 0.22911 0.27930 Eigenvalues --- 0.28362 0.30772 0.34176 0.35661 0.36226 Eigenvalues --- 0.37504 0.37702 0.37798 0.38071 0.38096 Eigenvalues --- 0.38343 0.38937 0.39375 0.40418 0.42759 Eigenvalues --- 0.43111 0.44637 0.44843 0.49713 0.50746 Eigenvalues --- 0.69187 0.94956 1.29165 1.30736 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D53 D78 1 0.61029 0.58329 0.13222 0.13025 0.12101 D9 D54 A15 D27 D63 1 0.12012 0.11911 -0.11762 -0.11493 -0.11095 RFO step: Lambda0=8.777319430D-07 Lambda=-2.88026081D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06928153 RMS(Int)= 0.00277240 Iteration 2 RMS(Cart)= 0.00329841 RMS(Int)= 0.00065250 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00065250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72206 0.00153 0.00000 0.00372 0.00361 2.72567 R2 2.98879 0.00021 0.00000 -0.00154 -0.00151 2.98728 R3 2.12496 0.00019 0.00000 0.00135 0.00135 2.12631 R4 2.11597 0.00020 0.00000 -0.00212 -0.00212 2.11385 R5 2.71938 0.00136 0.00000 0.00322 0.00300 2.72238 R6 3.03776 -0.00656 0.00000 0.00864 0.00835 3.04610 R7 2.11540 -0.00029 0.00000 0.00026 0.00026 2.11566 R8 2.12329 -0.00012 0.00000 -0.00129 -0.00129 2.12201 R9 5.01955 0.00038 0.00000 -0.01451 -0.01410 5.00545 R10 2.71490 0.00084 0.00000 0.00144 0.00150 2.71641 R11 2.72247 0.00390 0.00000 0.01469 0.01481 2.73728 R12 2.06917 0.00004 0.00000 -0.00192 -0.00192 2.06725 R13 4.98371 0.00010 0.00000 -0.03037 -0.03066 4.95305 R14 2.07157 0.00028 0.00000 -0.00061 -0.00061 2.07096 R15 2.58011 -0.00310 0.00000 -0.02118 -0.02094 2.55916 R16 2.79666 0.00812 0.00000 0.05141 0.05137 2.84803 R17 2.05816 0.00060 0.00000 0.00110 0.00110 2.05926 R18 2.80424 0.00528 0.00000 0.03226 0.03229 2.83653 R19 2.05932 -0.00019 0.00000 0.00027 0.00027 2.05959 R20 2.12496 -0.00020 0.00000 -0.00015 -0.00015 2.12481 R21 2.11070 -0.00023 0.00000 -0.00246 -0.00246 2.10824 R22 2.11721 0.00023 0.00000 0.00069 0.00069 2.11790 R23 2.12534 0.00029 0.00000 0.00010 0.00010 2.12544 R24 2.67005 0.00123 0.00000 -0.00808 -0.00810 2.66195 R25 2.30447 0.00162 0.00000 -0.00196 -0.00196 2.30251 R26 2.66472 0.00341 0.00000 0.00094 0.00096 2.66568 R27 2.30374 0.00290 0.00000 -0.00058 -0.00058 2.30316 A1 1.95520 0.00014 0.00000 0.00074 -0.00276 1.95244 A2 1.93457 -0.00014 0.00000 -0.00538 -0.00473 1.92985 A3 1.95377 0.00011 0.00000 0.00849 0.00971 1.96349 A4 1.82738 -0.00031 0.00000 0.00482 0.00605 1.83344 A5 1.90115 0.00014 0.00000 -0.00706 -0.00605 1.89510 A6 1.88632 0.00004 0.00000 -0.00209 -0.00261 1.88371 A7 1.95039 0.00106 0.00000 -0.00343 -0.00621 1.94418 A8 1.95152 -0.00011 0.00000 -0.00046 0.00030 1.95182 A9 1.95380 -0.00007 0.00000 0.01056 0.01123 1.96503 A10 1.91646 -0.00077 0.00000 0.00423 0.00525 1.92171 A11 1.80176 -0.00037 0.00000 -0.00771 -0.00688 1.79488 A12 1.88324 0.00021 0.00000 -0.00362 -0.00405 1.87919 A13 1.72045 -0.00030 0.00000 -0.00779 -0.00734 1.71311 A14 1.90632 -0.00025 0.00000 -0.00212 -0.00292 1.90340 A15 1.06434 0.00034 0.00000 0.01138 0.01174 1.07608 A16 2.05721 0.00017 0.00000 -0.00486 -0.00558 2.05163 A17 2.14810 -0.00100 0.00000 -0.02654 -0.02613 2.12197 A18 2.07735 0.00083 0.00000 0.03149 0.03178 2.10914 A19 2.09051 -0.00042 0.00000 -0.01544 -0.01534 2.07517 A20 1.98277 -0.00028 0.00000 0.05344 0.05247 2.03525 A21 2.08170 0.00011 0.00000 0.00591 0.00509 2.08679 A22 1.61889 0.00024 0.00000 -0.05214 -0.05161 1.56728 A23 2.11073 0.00031 0.00000 0.00972 0.01040 2.12112 A24 1.09052 0.00007 0.00000 0.01958 0.02025 1.11078 A25 1.83703 0.00016 0.00000 0.00559 0.00530 1.84234 A26 1.58977 -0.00016 0.00000 0.01498 0.01511 1.60488 A27 1.40018 0.00012 0.00000 -0.00810 -0.00796 1.39221 A28 1.88502 0.00060 0.00000 -0.00713 -0.00716 1.87786 A29 2.27933 -0.00183 0.00000 -0.03604 -0.03603 2.24330 A30 2.11360 0.00123 0.00000 0.04284 0.04284 2.15644 A31 1.80447 0.00027 0.00000 0.00306 0.00181 1.80628 A32 1.62050 -0.00048 0.00000 0.03698 0.03735 1.65785 A33 1.41245 -0.00022 0.00000 -0.02793 -0.02746 1.38499 A34 1.87589 0.00202 0.00000 0.01470 0.01455 1.89044 A35 2.25514 -0.00094 0.00000 -0.00344 -0.00360 2.25154 A36 2.14644 -0.00107 0.00000 -0.01225 -0.01198 2.13446 A37 1.93928 0.00091 0.00000 -0.00854 -0.01078 1.92850 A38 1.80933 -0.00035 0.00000 -0.01076 -0.01047 1.79886 A39 1.90043 -0.00057 0.00000 0.00345 0.00452 1.90494 A40 1.93102 -0.00020 0.00000 -0.00487 -0.00459 1.92643 A41 1.97982 -0.00007 0.00000 0.01125 0.01194 1.99176 A42 1.89573 0.00025 0.00000 0.00790 0.00760 1.90332 A43 1.96046 -0.00140 0.00000 -0.00715 -0.01015 1.95031 A44 1.91154 0.00077 0.00000 0.00683 0.00767 1.91921 A45 1.81603 0.00018 0.00000 0.00706 0.00813 1.82416 A46 1.95075 0.00050 0.00000 -0.00304 -0.00231 1.94845 A47 1.93522 0.00022 0.00000 0.00247 0.00341 1.93863 A48 1.88380 -0.00025 0.00000 -0.00542 -0.00591 1.87790 A49 1.89675 -0.00254 0.00000 -0.00956 -0.00968 1.88707 A50 2.38263 -0.00426 0.00000 -0.05858 -0.05871 2.32392 A51 2.00361 0.00681 0.00000 0.06868 0.06853 2.07214 A52 1.86653 0.00268 0.00000 0.01911 0.01921 1.88574 A53 1.90036 -0.00276 0.00000 -0.01680 -0.01671 1.88365 A54 2.38418 -0.00548 0.00000 -0.06543 -0.06552 2.31866 A55 1.99856 0.00824 0.00000 0.08240 0.08231 2.08087 D1 0.86029 -0.00037 0.00000 0.07526 0.07492 0.93522 D2 -1.02620 -0.00021 0.00000 0.11433 0.11509 -0.91112 D3 -2.25744 -0.00019 0.00000 0.06620 0.06631 -2.19113 D4 -1.17384 0.00001 0.00000 0.07224 0.07213 -1.10171 D5 -3.06034 0.00018 0.00000 0.11130 0.11229 -2.94804 D6 1.99161 0.00020 0.00000 0.06318 0.06352 2.05513 D7 3.00178 -0.00002 0.00000 0.07285 0.07214 3.07392 D8 1.11529 0.00015 0.00000 0.11192 0.11230 1.22759 D9 -0.11595 0.00017 0.00000 0.06379 0.06353 -0.05242 D10 -0.13714 -0.00002 0.00000 -0.13572 -0.13523 -0.27237 D11 2.04138 0.00019 0.00000 -0.13969 -0.13981 1.90157 D12 -2.23147 0.00034 0.00000 -0.13929 -0.13897 -2.37044 D13 1.96065 -0.00030 0.00000 -0.13882 -0.13867 1.82198 D14 -2.14401 -0.00009 0.00000 -0.14278 -0.14325 -2.28726 D15 -0.13368 0.00006 0.00000 -0.14239 -0.14241 -0.27609 D16 -2.30821 -0.00035 0.00000 -0.14200 -0.14138 -2.44959 D17 -0.12968 -0.00014 0.00000 -0.14596 -0.14596 -0.27564 D18 1.88065 0.00001 0.00000 -0.14557 -0.14512 1.73552 D19 -0.66477 -0.00031 0.00000 0.05826 0.05848 -0.60628 D20 1.41744 -0.00065 0.00000 0.08160 0.08192 1.49936 D21 2.45256 -0.00050 0.00000 0.06740 0.06719 2.51975 D22 -2.82104 -0.00001 0.00000 0.05562 0.05601 -2.76503 D23 -0.73883 -0.00034 0.00000 0.07896 0.07944 -0.65939 D24 0.29629 -0.00020 0.00000 0.06477 0.06472 0.36101 D25 1.34658 -0.00015 0.00000 0.05311 0.05299 1.39957 D26 -2.85439 -0.00049 0.00000 0.07645 0.07642 -2.77797 D27 -1.81927 -0.00034 0.00000 0.06226 0.06169 -1.75758 D28 -0.22597 0.00041 0.00000 -0.11402 -0.11382 -0.33978 D29 1.84863 0.00042 0.00000 -0.13013 -0.13019 1.71844 D30 -2.41879 0.00027 0.00000 -0.12494 -0.12478 -2.54357 D31 1.94998 0.00046 0.00000 -0.11396 -0.11402 1.83596 D32 -2.25861 0.00047 0.00000 -0.13007 -0.13040 -2.38901 D33 -0.24284 0.00032 0.00000 -0.12488 -0.12499 -0.36783 D34 -2.32862 0.00018 0.00000 -0.12021 -0.11992 -2.44854 D35 -0.25403 0.00019 0.00000 -0.13632 -0.13629 -0.39032 D36 1.76174 0.00005 0.00000 -0.13113 -0.13088 1.63085 D37 1.14522 -0.00065 0.00000 0.03064 0.03022 1.17544 D38 3.04766 -0.00006 0.00000 0.02826 0.02793 3.07558 D39 -1.11674 0.00122 0.00000 0.06969 0.06931 -1.04743 D40 -1.01183 -0.00059 0.00000 0.04108 0.04147 -0.97035 D41 0.89061 0.00001 0.00000 0.03870 0.03918 0.92979 D42 3.00940 0.00128 0.00000 0.08014 0.08056 3.08996 D43 -2.98776 -0.00170 0.00000 0.00222 0.00213 -2.98563 D44 -1.08533 -0.00110 0.00000 -0.00017 -0.00016 -1.08548 D45 1.03346 0.00017 0.00000 0.04127 0.04122 1.07468 D46 -1.09693 0.00022 0.00000 0.06671 0.06670 -1.03022 D47 -3.09687 0.00024 0.00000 0.08783 0.08834 -3.00853 D48 1.05092 0.00011 0.00000 0.07306 0.07318 1.12410 D49 0.94782 -0.00021 0.00000 0.05676 0.05590 1.00372 D50 -1.05212 -0.00019 0.00000 0.07788 0.07755 -0.97458 D51 3.09566 -0.00032 0.00000 0.06311 0.06238 -3.12514 D52 -2.15880 -0.00018 0.00000 0.05305 0.05267 -2.10614 D53 2.12444 -0.00017 0.00000 0.07417 0.07431 2.19875 D54 -0.01096 -0.00029 0.00000 0.05940 0.05914 0.04819 D55 1.18376 0.00029 0.00000 0.06159 0.06119 1.24495 D56 -0.97301 -0.00004 0.00000 0.06027 0.06043 -0.91258 D57 -3.07576 -0.00021 0.00000 0.06753 0.06716 -3.00859 D58 -0.75853 0.00075 0.00000 0.07581 0.07570 -0.68283 D59 -2.91531 0.00042 0.00000 0.07449 0.07494 -2.84037 D60 1.26514 0.00025 0.00000 0.08174 0.08167 1.34681 D61 2.34955 0.00069 0.00000 0.07820 0.07772 2.42727 D62 0.19278 0.00036 0.00000 0.07688 0.07696 0.26974 D63 -1.90997 0.00019 0.00000 0.08413 0.08370 -1.82627 D64 1.03034 0.00094 0.00000 -0.00342 -0.00465 1.02569 D65 -0.86724 -0.00106 0.00000 -0.02898 -0.03044 -0.89768 D66 -3.01324 -0.00007 0.00000 -0.01195 -0.01301 -3.02625 D67 -1.13924 0.00139 0.00000 0.02456 0.02517 -1.11407 D68 -3.03682 -0.00061 0.00000 -0.00101 -0.00062 -3.03744 D69 1.10036 0.00039 0.00000 0.01602 0.01681 1.11718 D70 2.98449 0.00119 0.00000 -0.01207 -0.01152 2.97297 D71 1.08691 -0.00081 0.00000 -0.03763 -0.03731 1.04960 D72 -1.05909 0.00019 0.00000 -0.02060 -0.01988 -1.07897 D73 -0.01878 -0.00017 0.00000 -0.03323 -0.03349 -0.05227 D74 1.68088 -0.00004 0.00000 0.01210 0.01213 1.69301 D75 -1.57459 0.00011 0.00000 0.00166 0.00169 -1.57290 D76 -1.69911 -0.00024 0.00000 -0.04944 -0.04969 -1.74879 D77 0.00056 -0.00011 0.00000 -0.00411 -0.00407 -0.00351 D78 3.02827 0.00004 0.00000 -0.01454 -0.01451 3.01377 D79 1.55394 -0.00037 0.00000 -0.04922 -0.04942 1.50452 D80 -3.02958 -0.00023 0.00000 -0.00389 -0.00380 -3.03338 D81 -0.00186 -0.00009 0.00000 -0.01433 -0.01424 -0.01610 D82 -1.87012 0.00023 0.00000 0.00206 0.00249 -1.86763 D83 1.29413 -0.00056 0.00000 -0.03267 -0.03185 1.26228 D84 -0.01254 0.00042 0.00000 0.01231 0.01240 -0.00015 D85 -3.13147 -0.00037 0.00000 -0.02242 -0.02195 3.12976 D86 3.03025 0.00031 0.00000 0.00649 0.00634 3.03660 D87 -0.08867 -0.00049 0.00000 -0.02824 -0.02800 -0.11668 D88 1.84416 0.00014 0.00000 0.01229 0.01189 1.85605 D89 -1.31206 0.00063 0.00000 0.02875 0.02829 -1.28377 D90 0.01165 -0.00025 0.00000 -0.00548 -0.00559 0.00605 D91 3.13861 0.00023 0.00000 0.01097 0.01081 -3.13376 D92 -3.02480 -0.00038 0.00000 0.00360 0.00350 -3.02130 D93 0.10217 0.00011 0.00000 0.02006 0.01990 0.12207 D94 0.01950 -0.00054 0.00000 -0.01519 -0.01554 0.00397 D95 -3.13927 -0.00008 0.00000 0.00953 0.01136 -3.12791 D96 -0.01920 0.00048 0.00000 0.01279 0.01316 -0.00604 D97 3.13343 0.00022 0.00000 0.00155 0.00063 3.13406 Item Value Threshold Converged? Maximum Force 0.008235 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.335673 0.001800 NO RMS Displacement 0.069201 0.001200 NO Predicted change in Energy=-2.283586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403205 -0.486038 2.267062 2 6 0 3.094240 -0.915945 -0.078527 3 6 0 2.467392 1.408167 0.623414 4 6 0 2.243616 -1.229121 1.041185 5 6 0 0.285442 0.659855 -0.678545 6 6 0 0.137517 -0.659498 -0.411303 7 6 0 3.427633 0.659892 -0.140990 8 6 0 2.319791 1.073905 2.025075 9 6 0 -0.604321 1.419621 0.271435 10 8 0 -1.267157 0.486208 1.092205 11 6 0 -0.842174 -0.805343 0.716535 12 8 0 -1.287681 -1.773729 1.307445 13 8 0 -0.820170 2.606596 0.441989 14 1 0 3.425304 -0.659583 2.704398 15 1 0 1.645476 -0.767839 3.040178 16 1 0 2.647485 -1.253526 -1.047991 17 1 0 4.111680 -1.382983 0.008850 18 1 0 1.846258 2.182021 0.162929 19 1 0 1.473052 -2.005643 0.975991 20 1 0 0.842451 1.130128 -1.488519 21 1 0 0.531141 -1.517924 -0.955379 22 1 0 4.443630 0.723909 0.336425 23 1 0 3.506231 0.975226 -1.208240 24 1 0 1.362608 1.475959 2.447231 25 1 0 3.164826 1.499156 2.633440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482768 0.000000 3 C 2.508727 2.507420 0.000000 4 C 1.442365 1.440623 2.679533 0.000000 5 C 3.804548 3.276051 2.648769 3.218718 0.000000 6 C 3.512417 2.986422 3.282408 2.621039 1.354250 7 C 2.856803 1.611929 1.437460 2.523451 3.187841 8 C 1.580803 2.997402 1.448507 2.505548 3.408750 9 C 4.081577 4.388245 3.091835 3.964732 1.507112 10 O 3.974558 4.728470 3.875130 3.907747 2.361413 11 C 3.610896 4.017425 3.982653 3.131626 2.316155 12 O 4.025127 4.675248 4.969199 3.582953 3.513005 13 O 4.825497 5.291676 3.503886 4.945559 2.503553 14 H 1.125196 2.814249 3.086046 2.118263 4.800412 15 H 1.118604 3.441973 3.354296 2.136944 4.209145 16 H 3.411493 1.119558 3.148117 2.127995 3.062150 17 H 2.970339 1.122918 3.297255 2.139871 4.391559 18 H 3.443270 3.348604 1.093940 3.544731 2.336924 19 H 2.200284 2.219842 3.573111 1.095904 3.354517 20 H 4.376338 3.353363 2.679179 3.732120 1.089713 21 H 3.866980 2.775017 3.847553 2.646175 2.209011 22 H 3.058540 2.163830 2.110944 3.025075 4.280747 23 H 3.928064 2.241097 2.149786 3.393119 3.279255 24 H 2.228169 3.885770 2.133413 3.173421 3.405405 25 H 2.157613 3.632142 2.129530 3.290501 4.468167 6 7 8 9 10 6 C 0.000000 7 C 3.555099 0.000000 8 C 3.701749 2.467906 0.000000 9 C 2.310669 4.123583 3.427128 0.000000 10 O 2.355055 4.857159 3.752577 1.408643 0.000000 11 C 1.501027 4.594945 3.904084 2.281481 1.410618 12 O 2.495355 5.500424 4.651652 3.426045 2.270256 13 O 3.508938 4.708860 3.835970 1.218437 2.262438 14 H 4.529585 3.136440 2.165321 5.145899 5.092268 15 H 3.768077 3.915908 2.208428 4.184794 3.721648 16 H 2.656724 2.256646 3.868857 4.411445 4.788688 17 H 4.061272 2.159562 3.648606 5.492195 5.796501 18 H 3.365081 2.215850 2.218050 2.568728 3.665064 19 H 2.349542 3.488999 3.361720 4.067470 3.705614 20 H 2.204561 2.952986 3.811960 2.296605 3.394881 21 H 1.089887 3.714267 4.335891 3.379870 3.382753 22 H 4.584269 1.124399 2.735823 5.096081 5.765483 23 H 3.828272 1.115633 3.445534 4.391305 5.321318 24 H 3.772564 3.410159 1.120742 2.933610 3.119514 25 H 4.805710 2.910479 1.124735 4.448804 4.800411 11 12 13 14 15 11 C 0.000000 12 O 1.218779 0.000000 13 O 3.423038 4.489413 0.000000 14 H 4.710011 5.040339 5.814677 0.000000 15 H 3.404280 3.552124 4.921058 1.814457 0.000000 16 H 3.936005 4.615650 5.398631 3.877911 4.237103 17 H 5.037375 5.567057 6.358262 2.874091 3.955947 18 H 4.056907 5.174887 2.714403 4.126399 4.125597 19 H 2.620745 2.790214 5.178492 2.934375 2.413040 20 H 3.383234 4.559305 2.944678 5.239728 4.975563 21 H 2.277951 2.914433 4.559644 4.744143 4.215311 22 H 5.515688 6.326848 5.591355 2.925464 4.167165 23 H 5.077776 6.071821 4.909417 4.241213 4.954770 24 H 3.613960 4.345527 3.172358 2.980166 2.337997 25 H 5.004126 5.682856 4.680713 2.175555 2.759189 16 17 18 19 20 16 H 0.000000 17 H 1.810398 0.000000 18 H 3.729782 4.226716 0.000000 19 H 2.457941 2.878441 4.282159 0.000000 20 H 3.022254 4.386992 2.200315 4.037886 0.000000 21 H 2.134806 3.710553 4.082859 2.203464 2.719069 22 H 3.008819 2.157890 2.983711 4.084585 4.057576 23 H 2.393838 2.721953 2.468191 4.217850 2.682960 24 H 4.617096 4.655818 2.439360 3.781309 3.985007 25 H 4.625779 4.011449 2.882421 4.229994 4.745540 21 22 23 24 25 21 H 0.000000 22 H 4.690644 0.000000 23 H 3.889845 1.824245 0.000000 24 H 4.607865 3.809695 4.267121 0.000000 25 H 5.377610 2.740917 3.892244 1.811961 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.542244 0.828520 1.428482 2 6 0 -2.192260 0.779267 -0.967179 3 6 0 -1.416501 -1.326798 0.150786 4 6 0 -1.401261 1.352045 0.091896 5 6 0 0.742279 -0.653469 -1.228444 6 6 0 0.784011 0.699839 -1.200025 7 6 0 -2.406046 -0.803752 -0.751164 8 6 0 -1.336327 -0.738213 1.471888 9 6 0 1.656834 -1.160315 -0.143049 10 8 0 2.223733 -0.046933 0.507552 11 6 0 1.715807 1.120012 -0.100800 12 8 0 2.070405 2.209843 0.313869 13 8 0 1.954729 -2.277493 0.241348 14 1 0 -2.587091 0.996543 1.810752 15 1 0 -0.831082 1.301647 2.150752 16 1 0 -1.742731 0.973050 -1.974047 17 1 0 -3.243652 1.173357 -0.981749 18 1 0 -0.726198 -2.119181 -0.153047 19 1 0 -0.688684 2.162472 -0.099018 20 1 0 0.246258 -1.302331 -1.949841 21 1 0 0.344480 1.414425 -1.895750 22 1 0 -3.428431 -0.861167 -0.286723 23 1 0 -2.428909 -1.308930 -1.745603 24 1 0 -0.365153 -0.982702 1.974989 25 1 0 -2.165497 -1.113336 2.132788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1429712 0.7196092 0.5890527 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0865508239 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.004821 0.007252 -0.001298 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.471011086393E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 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 -0.000357867 0.001206935 0.000836668 2 6 0.002226839 0.007662947 -0.001188841 3 6 0.002117306 -0.000233717 0.001086546 4 6 0.001840647 -0.002268531 -0.000114261 5 6 -0.006373631 0.007389480 0.004398019 6 6 -0.004620763 -0.005187057 0.004047161 7 6 -0.001940945 -0.008581829 0.002020157 8 6 -0.001956550 -0.000157376 -0.002917855 9 6 0.010604069 -0.006174648 -0.009500775 10 8 -0.003040842 -0.000595551 0.003239045 11 6 0.008203148 0.000722835 -0.008799334 12 8 -0.002272362 0.006406954 0.001931256 13 8 -0.003053068 -0.003130733 0.003058780 14 1 0.000216068 0.000694616 -0.000533722 15 1 -0.000438406 -0.000384738 0.000149625 16 1 0.001336612 0.000116069 -0.000132948 17 1 0.000195340 0.000616420 0.001154105 18 1 -0.000075110 0.001169694 0.001212694 19 1 -0.000577670 0.000780623 -0.000563918 20 1 -0.000591470 0.001926075 0.001379899 21 1 -0.000805754 -0.000893116 0.000852570 22 1 0.000511692 0.000324787 -0.001020204 23 1 -0.001264382 -0.000764937 0.000100464 24 1 -0.000028195 0.000030324 -0.000339314 25 1 0.000145293 -0.000675529 -0.000355815 ------------------------------------------------------------------- Cartesian Forces: Max 0.010604069 RMS 0.003387461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009718509 RMS 0.001640821 Search for a saddle point. Step number 46 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03484 -0.00177 0.00310 0.00488 0.00831 Eigenvalues --- 0.01090 0.01236 0.01515 0.01804 0.01877 Eigenvalues --- 0.02392 0.02550 0.03001 0.03206 0.03642 Eigenvalues --- 0.03679 0.03714 0.03797 0.03828 0.03920 Eigenvalues --- 0.04003 0.04151 0.04237 0.04306 0.04569 Eigenvalues --- 0.05146 0.05374 0.05570 0.06451 0.06742 Eigenvalues --- 0.07160 0.07425 0.07595 0.08464 0.08568 Eigenvalues --- 0.09593 0.09683 0.11551 0.11644 0.12543 Eigenvalues --- 0.14276 0.15012 0.16246 0.23238 0.27922 Eigenvalues --- 0.28302 0.30673 0.34038 0.35651 0.36105 Eigenvalues --- 0.37498 0.37701 0.37798 0.38070 0.38098 Eigenvalues --- 0.38344 0.38941 0.39333 0.40416 0.42733 Eigenvalues --- 0.43086 0.44531 0.44764 0.49613 0.50753 Eigenvalues --- 0.69186 0.94616 1.29170 1.30794 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D53 D9 1 0.60849 0.58263 0.13365 0.13091 0.12166 D78 D54 A15 D27 D63 1 0.11967 0.11937 -0.11754 -0.11359 -0.11010 RFO step: Lambda0=1.281781052D-05 Lambda=-2.77776001D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07295038 RMS(Int)= 0.00292468 Iteration 2 RMS(Cart)= 0.00360000 RMS(Int)= 0.00076259 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00076258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72567 -0.00025 0.00000 -0.00060 -0.00083 2.72485 R2 2.98728 -0.00187 0.00000 0.00404 0.00395 2.99124 R3 2.12631 -0.00012 0.00000 -0.00063 -0.00063 2.12569 R4 2.11385 0.00050 0.00000 0.00194 0.00194 2.11580 R5 2.72238 0.00139 0.00000 -0.00021 -0.00052 2.72186 R6 3.04610 -0.00637 0.00000 -0.01627 -0.01639 3.02972 R7 2.11566 -0.00045 0.00000 -0.00023 -0.00023 2.11543 R8 2.12201 0.00001 0.00000 0.00154 0.00154 2.12355 R9 5.00545 -0.00004 0.00000 0.02786 0.02846 5.03391 R10 2.71641 0.00073 0.00000 0.00106 0.00132 2.71773 R11 2.73728 -0.00338 0.00000 -0.00779 -0.00765 2.72963 R12 2.06725 0.00036 0.00000 0.00123 0.00123 2.06848 R13 4.95305 0.00097 0.00000 0.03815 0.03764 4.99068 R14 2.07096 -0.00011 0.00000 0.00015 0.00015 2.07111 R15 2.55916 0.00339 0.00000 0.00726 0.00733 2.56649 R16 2.84803 -0.00972 0.00000 -0.01946 -0.01949 2.82854 R17 2.05926 -0.00050 0.00000 -0.00036 -0.00036 2.05890 R18 2.83653 -0.00630 0.00000 -0.01164 -0.01169 2.82484 R19 2.05959 -0.00001 0.00000 -0.00022 -0.00022 2.05937 R20 2.12481 0.00005 0.00000 0.00048 0.00048 2.12529 R21 2.10824 -0.00040 0.00000 0.00244 0.00244 2.11068 R22 2.11790 -0.00009 0.00000 -0.00075 -0.00075 2.11715 R23 2.12544 -0.00034 0.00000 -0.00002 -0.00002 2.12543 R24 2.66195 -0.00179 0.00000 0.00217 0.00228 2.66423 R25 2.30251 -0.00208 0.00000 0.00056 0.00056 2.30307 R26 2.66568 -0.00337 0.00000 -0.00095 -0.00085 2.66483 R27 2.30316 -0.00332 0.00000 0.00010 0.00010 2.30326 A1 1.95244 0.00001 0.00000 0.01218 0.00849 1.96093 A2 1.92985 0.00003 0.00000 0.00152 0.00221 1.93206 A3 1.96349 -0.00012 0.00000 -0.00989 -0.00862 1.95487 A4 1.83344 -0.00055 0.00000 -0.01019 -0.00896 1.82448 A5 1.89510 0.00036 0.00000 0.00353 0.00470 1.89980 A6 1.88371 0.00026 0.00000 0.00266 0.00210 1.88582 A7 1.94418 -0.00003 0.00000 0.01588 0.01187 1.95605 A8 1.95182 0.00045 0.00000 -0.00153 -0.00044 1.95138 A9 1.96503 -0.00005 0.00000 -0.01409 -0.01311 1.95192 A10 1.92171 -0.00032 0.00000 -0.00931 -0.00790 1.91381 A11 1.79488 -0.00017 0.00000 0.00495 0.00625 1.80113 A12 1.87919 0.00006 0.00000 0.00403 0.00340 1.88260 A13 1.71311 0.00034 0.00000 0.00441 0.00489 1.71800 A14 1.90340 -0.00012 0.00000 -0.00262 -0.00321 1.90019 A15 1.07608 0.00003 0.00000 -0.00950 -0.00941 1.06666 A16 2.05163 -0.00064 0.00000 0.00968 0.00865 2.06028 A17 2.12197 0.00155 0.00000 0.00106 0.00178 2.12375 A18 2.10914 -0.00092 0.00000 -0.01087 -0.01058 2.09856 A19 2.07517 -0.00102 0.00000 0.00528 0.00544 2.08061 A20 2.03525 -0.00070 0.00000 -0.06221 -0.06257 1.97268 A21 2.08679 -0.00027 0.00000 0.00123 0.00037 2.08716 A22 1.56728 0.00113 0.00000 0.06325 0.06320 1.63048 A23 2.12112 0.00129 0.00000 -0.00661 -0.00594 2.11518 A24 1.11078 -0.00028 0.00000 -0.01918 -0.01808 1.09270 A25 1.84234 -0.00047 0.00000 -0.00824 -0.00867 1.83367 A26 1.60488 0.00033 0.00000 -0.00821 -0.00804 1.59684 A27 1.39221 -0.00016 0.00000 0.00460 0.00486 1.39707 A28 1.87786 -0.00041 0.00000 0.00284 0.00282 1.88067 A29 2.24330 0.00081 0.00000 0.01222 0.01214 2.25544 A30 2.15644 -0.00036 0.00000 -0.01412 -0.01405 2.14239 A31 1.80628 -0.00063 0.00000 0.00757 0.00627 1.81255 A32 1.65785 0.00090 0.00000 -0.03715 -0.03663 1.62123 A33 1.38499 0.00010 0.00000 0.01399 0.01441 1.39940 A34 1.89044 -0.00183 0.00000 -0.00562 -0.00552 1.88492 A35 2.25154 0.00088 0.00000 0.00447 0.00416 2.25570 A36 2.13446 0.00095 0.00000 0.00271 0.00285 2.13731 A37 1.92850 0.00163 0.00000 0.01947 0.01615 1.94465 A38 1.79886 -0.00044 0.00000 0.00489 0.00560 1.80447 A39 1.90494 -0.00092 0.00000 -0.00257 -0.00117 1.90377 A40 1.92643 -0.00036 0.00000 0.00149 0.00192 1.92835 A41 1.99176 -0.00019 0.00000 -0.01536 -0.01431 1.97745 A42 1.90332 0.00025 0.00000 -0.00609 -0.00661 1.89671 A43 1.95031 0.00062 0.00000 0.01110 0.00783 1.95814 A44 1.91921 0.00053 0.00000 -0.00883 -0.00767 1.91155 A45 1.82416 -0.00106 0.00000 -0.00545 -0.00452 1.81964 A46 1.94845 -0.00048 0.00000 0.00138 0.00216 1.95061 A47 1.93863 0.00001 0.00000 -0.00510 -0.00406 1.93457 A48 1.87790 0.00035 0.00000 0.00621 0.00569 1.88359 A49 1.88707 0.00234 0.00000 0.00363 0.00356 1.89063 A50 2.32392 0.00447 0.00000 0.02124 0.02126 2.34518 A51 2.07214 -0.00681 0.00000 -0.02479 -0.02477 2.04737 A52 1.88574 -0.00219 0.00000 -0.00688 -0.00681 1.87893 A53 1.88365 0.00209 0.00000 0.00601 0.00592 1.88957 A54 2.31866 0.00614 0.00000 0.02433 0.02437 2.34304 A55 2.08087 -0.00823 0.00000 -0.03034 -0.03029 2.05058 D1 0.93522 -0.00036 0.00000 -0.07207 -0.07264 0.86258 D2 -0.91112 -0.00067 0.00000 -0.11511 -0.11428 -1.02539 D3 -2.19113 0.00006 0.00000 -0.06497 -0.06497 -2.25609 D4 -1.10171 0.00029 0.00000 -0.06794 -0.06819 -1.16990 D5 -2.94804 -0.00002 0.00000 -0.11098 -0.10983 -3.05787 D6 2.05513 0.00072 0.00000 -0.06084 -0.06052 1.99461 D7 3.07392 0.00002 0.00000 -0.06566 -0.06655 3.00737 D8 1.22759 -0.00029 0.00000 -0.10869 -0.10820 1.11939 D9 -0.05242 0.00045 0.00000 -0.05855 -0.05888 -0.11131 D10 -0.27237 0.00003 0.00000 0.13443 0.13494 -0.13743 D11 1.90157 0.00024 0.00000 0.13768 0.13767 2.03925 D12 -2.37044 0.00034 0.00000 0.13798 0.13844 -2.23201 D13 1.82198 -0.00026 0.00000 0.13656 0.13662 1.95860 D14 -2.28726 -0.00005 0.00000 0.13981 0.13936 -2.14790 D15 -0.27609 0.00004 0.00000 0.14011 0.14012 -0.13597 D16 -2.44959 -0.00008 0.00000 0.13615 0.13668 -2.31291 D17 -0.27564 0.00013 0.00000 0.13940 0.13942 -0.13622 D18 1.73552 0.00023 0.00000 0.13970 0.14018 1.87571 D19 -0.60628 0.00016 0.00000 -0.07435 -0.07417 -0.68045 D20 1.49936 -0.00027 0.00000 -0.10605 -0.10568 1.39368 D21 2.51975 -0.00029 0.00000 -0.08152 -0.08191 2.43785 D22 -2.76503 0.00027 0.00000 -0.07286 -0.07235 -2.83738 D23 -0.65939 -0.00016 0.00000 -0.10456 -0.10386 -0.76325 D24 0.36101 -0.00018 0.00000 -0.08003 -0.08009 0.28092 D25 1.39957 -0.00011 0.00000 -0.06680 -0.06706 1.33251 D26 -2.77797 -0.00054 0.00000 -0.09849 -0.09857 -2.87654 D27 -1.75758 -0.00056 0.00000 -0.07397 -0.07480 -1.83238 D28 -0.33978 0.00044 0.00000 0.13866 0.13901 -0.20077 D29 1.71844 0.00053 0.00000 0.15204 0.15205 1.87049 D30 -2.54357 0.00020 0.00000 0.14643 0.14680 -2.39677 D31 1.83596 0.00076 0.00000 0.14127 0.14114 1.97710 D32 -2.38901 0.00085 0.00000 0.15464 0.15418 -2.23483 D33 -0.36783 0.00052 0.00000 0.14904 0.14892 -0.21891 D34 -2.44854 0.00061 0.00000 0.14450 0.14486 -2.30369 D35 -0.39032 0.00070 0.00000 0.15787 0.15789 -0.23243 D36 1.63085 0.00037 0.00000 0.15227 0.15264 1.78350 D37 1.17544 -0.00112 0.00000 -0.03026 -0.03097 1.14446 D38 3.07558 -0.00151 0.00000 -0.03088 -0.03153 3.04405 D39 -1.04743 -0.00193 0.00000 -0.04404 -0.04469 -1.09212 D40 -0.97035 -0.00053 0.00000 -0.04238 -0.04195 -1.01230 D41 0.92979 -0.00092 0.00000 -0.04300 -0.04250 0.88729 D42 3.08996 -0.00134 0.00000 -0.05616 -0.05566 3.03430 D43 -2.98563 0.00046 0.00000 -0.02990 -0.03007 -3.01571 D44 -1.08548 0.00007 0.00000 -0.03052 -0.03063 -1.11611 D45 1.07468 -0.00035 0.00000 -0.04368 -0.04379 1.03090 D46 -1.03022 -0.00024 0.00000 -0.07969 -0.07962 -1.10984 D47 -3.00853 -0.00042 0.00000 -0.09746 -0.09686 -3.10539 D48 1.12410 -0.00033 0.00000 -0.07926 -0.07930 1.04480 D49 1.00372 -0.00043 0.00000 -0.07589 -0.07656 0.92716 D50 -0.97458 -0.00061 0.00000 -0.09366 -0.09381 -1.06839 D51 -3.12514 -0.00052 0.00000 -0.07546 -0.07624 3.08181 D52 -2.10614 -0.00023 0.00000 -0.07098 -0.07119 -2.17732 D53 2.19875 -0.00041 0.00000 -0.08876 -0.08843 2.11031 D54 0.04819 -0.00032 0.00000 -0.07056 -0.07087 -0.02268 D55 1.24495 0.00099 0.00000 -0.05848 -0.05854 1.18642 D56 -0.91258 0.00019 0.00000 -0.05619 -0.05594 -0.96852 D57 -3.00859 0.00006 0.00000 -0.06154 -0.06186 -3.07045 D58 -0.68283 0.00100 0.00000 -0.06769 -0.06740 -0.75023 D59 -2.84037 0.00020 0.00000 -0.06541 -0.06480 -2.90517 D60 1.34681 0.00007 0.00000 -0.07075 -0.07072 1.27609 D61 2.42727 0.00085 0.00000 -0.07233 -0.07246 2.35482 D62 0.26974 0.00005 0.00000 -0.07005 -0.06986 0.19988 D63 -1.82627 -0.00008 0.00000 -0.07539 -0.07578 -1.90205 D64 1.02569 -0.00011 0.00000 0.00718 0.00582 1.03151 D65 -0.89768 0.00166 0.00000 0.02237 0.02094 -0.87674 D66 -3.02625 0.00084 0.00000 0.01360 0.01228 -3.01397 D67 -1.11407 0.00063 0.00000 -0.01675 -0.01551 -1.12958 D68 -3.03744 0.00239 0.00000 -0.00156 -0.00039 -3.03783 D69 1.11718 0.00158 0.00000 -0.01033 -0.00906 1.10812 D70 2.97297 -0.00029 0.00000 0.02287 0.02343 2.99640 D71 1.04960 0.00147 0.00000 0.03806 0.03855 1.08815 D72 -1.07897 0.00066 0.00000 0.02929 0.02988 -1.04909 D73 -0.05227 0.00000 0.00000 0.03148 0.03128 -0.02100 D74 1.69301 0.00020 0.00000 -0.00806 -0.00810 1.68491 D75 -1.57290 0.00019 0.00000 0.00632 0.00651 -1.56638 D76 -1.74879 -0.00007 0.00000 0.04250 0.04227 -1.70652 D77 -0.00351 0.00013 0.00000 0.00296 0.00289 -0.00062 D78 3.01377 0.00013 0.00000 0.01734 0.01751 3.03128 D79 1.50452 -0.00036 0.00000 0.03422 0.03389 1.53841 D80 -3.03338 -0.00016 0.00000 -0.00532 -0.00549 -3.03887 D81 -0.01610 -0.00017 0.00000 0.00906 0.00913 -0.00697 D82 -1.86763 0.00017 0.00000 0.00566 0.00604 -1.86159 D83 1.26228 0.00040 0.00000 0.01388 0.01426 1.27654 D84 -0.00015 -0.00027 0.00000 -0.00549 -0.00551 -0.00566 D85 3.12976 -0.00004 0.00000 0.00273 0.00271 3.13247 D86 3.03660 0.00010 0.00000 0.00429 0.00418 3.04078 D87 -0.11668 0.00033 0.00000 0.01251 0.01240 -0.10428 D88 1.85605 -0.00062 0.00000 -0.00617 -0.00678 1.84926 D89 -1.28377 -0.00056 0.00000 -0.00758 -0.00810 -1.29187 D90 0.00605 0.00005 0.00000 0.00050 0.00064 0.00669 D91 -3.13376 0.00012 0.00000 -0.00092 -0.00068 -3.13444 D92 -3.02130 0.00004 0.00000 -0.01292 -0.01294 -3.03424 D93 0.12207 0.00010 0.00000 -0.01434 -0.01426 0.10781 D94 0.00397 0.00030 0.00000 0.00573 0.00581 0.00977 D95 -3.12791 0.00003 0.00000 -0.00144 -0.00113 -3.12903 D96 -0.00604 -0.00023 0.00000 -0.00398 -0.00409 -0.01013 D97 3.13406 -0.00026 0.00000 -0.00273 -0.00297 3.13108 Item Value Threshold Converged? Maximum Force 0.009719 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.344481 0.001800 NO RMS Displacement 0.072820 0.001200 NO Predicted change in Energy=-2.024232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314465 -0.483258 2.252774 2 6 0 3.166921 -0.928530 -0.039803 3 6 0 2.480052 1.404074 0.600539 4 6 0 2.245824 -1.235052 1.024259 5 6 0 0.251688 0.685723 -0.670030 6 6 0 0.122290 -0.644878 -0.430715 7 6 0 3.421452 0.648098 -0.180848 8 6 0 2.344517 1.079270 2.001463 9 6 0 -0.597004 1.413170 0.325434 10 8 0 -1.231059 0.459792 1.148064 11 6 0 -0.810830 -0.817841 0.724238 12 8 0 -1.247258 -1.782582 1.327855 13 8 0 -0.828759 2.588298 0.550546 14 1 0 3.273966 -0.699939 2.798419 15 1 0 1.463184 -0.722920 2.939403 16 1 0 2.822150 -1.343474 -1.020664 17 1 0 4.193546 -1.336790 0.165484 18 1 0 1.853364 2.181221 0.151725 19 1 0 1.482414 -2.012745 0.907719 20 1 0 0.775348 1.192375 -1.480057 21 1 0 0.509705 -1.488791 -1.001089 22 1 0 4.463251 0.780720 0.221532 23 1 0 3.418532 0.922966 -1.263420 24 1 0 1.431337 1.548289 2.450129 25 1 0 3.238376 1.436273 2.583335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.486132 0.000000 3 C 2.513826 2.514532 0.000000 4 C 1.441927 1.440348 2.683167 0.000000 5 C 3.763555 3.391398 2.663828 3.246008 0.000000 6 C 3.468842 3.082701 3.289488 2.640956 1.358129 7 C 2.903085 1.603258 1.438158 2.525992 3.207509 8 C 1.582895 2.978990 1.444457 2.514111 3.416386 9 C 3.973378 4.447931 3.089343 3.947544 1.496799 10 O 3.831510 4.762426 3.868307 3.869954 2.356916 11 C 3.495116 4.051976 3.972670 3.099550 2.309466 12 O 3.902511 4.699455 4.957480 3.548744 3.511540 13 O 4.712950 5.355563 3.514700 4.929043 2.505388 14 H 1.124865 2.849424 3.144495 2.119213 4.804619 15 H 1.119633 3.438119 3.320905 2.131333 4.059558 16 H 3.422442 1.119435 3.208481 2.127350 3.293608 17 H 2.935343 1.123734 3.261544 2.131072 4.508534 18 H 3.424393 3.381223 1.094591 3.547712 2.340334 19 H 2.200184 2.216051 3.572715 1.095985 3.359421 20 H 4.371573 3.506022 2.698094 3.785010 1.089522 21 H 3.854332 2.880757 3.849175 2.679651 2.214652 22 H 3.215721 2.161088 2.113125 3.102368 4.305946 23 H 3.944623 2.233514 2.141624 3.356451 3.230680 24 H 2.223972 3.917479 2.131099 3.231637 3.445430 25 H 2.155802 3.532456 2.123104 3.248361 4.479734 6 7 8 9 10 6 C 0.000000 7 C 3.552279 0.000000 8 C 3.718397 2.471474 0.000000 9 C 2.307533 4.121849 3.401927 0.000000 10 O 2.354654 4.842244 3.727840 1.409849 0.000000 11 C 1.494840 4.569503 3.896992 2.276439 1.410166 12 O 2.502519 5.475513 4.641637 3.411819 2.249628 13 O 3.510099 4.729017 3.801579 1.218734 2.247089 14 H 4.512583 3.273376 2.159769 5.056214 4.935981 15 H 3.627918 3.930709 2.214581 3.954756 3.444801 16 H 2.850494 2.242947 3.902701 4.593656 4.937981 17 H 4.172447 2.157743 3.553460 5.526050 5.798234 18 H 3.364920 2.218101 2.208406 2.573787 3.670106 19 H 2.347851 3.467698 3.391174 4.049683 3.678879 20 H 2.214295 2.997673 3.820480 2.278574 3.386645 21 H 1.089773 3.703695 4.356236 3.377254 3.383208 22 H 4.615376 1.124653 2.783222 5.100683 5.778116 23 H 3.743894 1.116926 3.440553 4.346181 5.258183 24 H 3.850046 3.419494 1.120346 2.940536 3.157302 25 H 4.808917 2.880181 1.124727 4.450707 4.794723 11 12 13 14 15 11 C 0.000000 12 O 1.218831 0.000000 13 O 3.410612 4.459141 0.000000 14 H 4.582760 4.876079 5.718198 0.000000 15 H 3.176021 3.326631 4.682287 1.816408 0.000000 16 H 4.064421 4.718945 5.590766 3.899189 4.232495 17 H 5.062143 5.581415 6.385776 2.860691 3.940348 18 H 4.052169 5.168063 2.741998 4.162233 4.044431 19 H 2.592379 2.771390 5.161269 2.916825 2.406608 20 H 3.378734 4.563515 2.940257 5.303706 4.865501 21 H 2.273926 2.932100 4.563081 4.764419 4.125913 22 H 5.533899 6.356444 5.601871 3.201108 4.318351 23 H 4.986852 5.983669 4.909510 4.376444 4.918949 24 H 3.688439 4.419171 3.130187 2.927647 2.323531 25 H 4.993330 5.661994 4.690520 2.147308 2.817837 16 17 18 19 20 16 H 0.000000 17 H 1.813207 0.000000 18 H 3.838817 4.225286 0.000000 19 H 2.441614 2.891031 4.277673 0.000000 20 H 3.291044 4.559447 2.191494 4.058843 0.000000 21 H 2.317089 3.867128 4.074726 2.205502 2.736536 22 H 2.957780 2.135352 2.962733 4.142425 4.082339 23 H 2.356131 2.783687 2.456744 4.132892 2.665696 24 H 4.726844 4.601421 2.421026 3.881057 4.000419 25 H 4.570453 3.801082 2.895847 4.217442 4.757851 21 22 23 24 25 21 H 0.000000 22 H 4.719747 0.000000 23 H 3.787699 1.821196 0.000000 24 H 4.688728 3.840352 4.257983 0.000000 25 H 5.371195 2.740106 3.885031 1.815401 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.412379 0.806030 1.450724 2 6 0 -2.279749 0.806705 -0.879196 3 6 0 -1.423288 -1.331953 0.128517 4 6 0 -1.391988 1.351002 0.115905 5 6 0 0.753431 -0.663349 -1.253817 6 6 0 0.780302 0.694382 -1.234895 7 6 0 -2.413514 -0.786544 -0.760461 8 6 0 -1.322595 -0.774303 1.457179 9 6 0 1.647545 -1.152885 -0.157768 10 8 0 2.201965 -0.033207 0.495389 11 6 0 1.689490 1.122979 -0.128447 12 8 0 2.047548 2.203264 0.307818 13 8 0 1.965758 -2.254806 0.254327 14 1 0 -2.389345 1.035365 1.958923 15 1 0 -0.586511 1.217880 2.084677 16 1 0 -1.960346 1.081460 -1.916320 17 1 0 -3.335696 1.164075 -0.737631 18 1 0 -0.736550 -2.122089 -0.191178 19 1 0 -0.688665 2.154874 -0.129678 20 1 0 0.275272 -1.333147 -1.967814 21 1 0 0.334331 1.402528 -1.932924 22 1 0 -3.445153 -0.930374 -0.336341 23 1 0 -2.382177 -1.232815 -1.783879 24 1 0 -0.379814 -1.093661 1.971331 25 1 0 -2.191052 -1.098489 2.094122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1464966 0.7231699 0.5924679 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4916272637 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.004366 -0.007218 -0.000647 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.648958569269E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 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 -0.000298056 0.000540579 0.000156436 2 6 0.000618926 0.004902753 -0.001006060 3 6 0.000921209 -0.000818814 0.000429099 4 6 0.001232326 -0.000380196 -0.000224431 5 6 -0.002365039 0.002292593 0.001671841 6 6 -0.001133991 -0.001313340 0.001155538 7 6 -0.000920264 -0.005385417 0.001162748 8 6 -0.001382924 -0.000410925 -0.000812452 9 6 0.002994176 -0.001975065 -0.003249427 10 8 -0.000750314 -0.000134220 0.001131193 11 6 0.002237096 0.000232183 -0.002892582 12 8 -0.000628860 0.002131677 0.000578575 13 8 -0.000834280 -0.001148748 0.000950825 14 1 0.000231717 0.000166670 -0.000287574 15 1 0.000055513 -0.000170361 0.000232177 16 1 0.000499850 -0.000068673 0.000017715 17 1 -0.000039671 0.000296858 0.000597724 18 1 0.000302449 0.000708434 0.000331590 19 1 -0.000325416 0.000448311 -0.000326491 20 1 0.000052667 0.000517125 0.000534009 21 1 -0.000042533 -0.000296479 0.000497015 22 1 0.000209868 0.000301788 -0.000611482 23 1 -0.000615696 -0.000440144 0.000102091 24 1 -0.000019703 0.000128262 -0.000076489 25 1 0.000000949 -0.000124852 -0.000061587 ------------------------------------------------------------------- Cartesian Forces: Max 0.005385417 RMS 0.001327595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004516983 RMS 0.000618992 Search for a saddle point. Step number 47 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03490 -0.00288 0.00161 0.00363 0.00769 Eigenvalues --- 0.01081 0.01221 0.01501 0.01776 0.01834 Eigenvalues --- 0.02383 0.02519 0.02948 0.03183 0.03607 Eigenvalues --- 0.03654 0.03703 0.03786 0.03820 0.03874 Eigenvalues --- 0.04000 0.04086 0.04246 0.04312 0.04572 Eigenvalues --- 0.05119 0.05298 0.05510 0.06457 0.06736 Eigenvalues --- 0.07168 0.07415 0.07620 0.08504 0.08593 Eigenvalues --- 0.09620 0.09702 0.11569 0.11739 0.12633 Eigenvalues --- 0.14364 0.16469 0.16779 0.24368 0.28112 Eigenvalues --- 0.28360 0.30817 0.34191 0.35686 0.36242 Eigenvalues --- 0.37507 0.37702 0.37799 0.38071 0.38102 Eigenvalues --- 0.38346 0.38942 0.39379 0.40445 0.42768 Eigenvalues --- 0.43131 0.44801 0.45056 0.49711 0.50767 Eigenvalues --- 0.69334 0.95611 1.29178 1.30917 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D53 D9 1 0.60947 0.58226 0.13638 0.12911 0.12442 D78 D54 A15 D27 D3 1 0.12032 0.11806 -0.11706 -0.11434 0.10912 RFO step: Lambda0=2.444921977D-07 Lambda=-3.16711933D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06335627 RMS(Int)= 0.00182188 Iteration 2 RMS(Cart)= 0.00215928 RMS(Int)= 0.00048291 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00048290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72485 -0.00020 0.00000 -0.00108 -0.00111 2.72374 R2 2.99124 -0.00109 0.00000 -0.00197 -0.00179 2.98945 R3 2.12569 0.00003 0.00000 0.00030 0.00030 2.12599 R4 2.11580 0.00014 0.00000 -0.00328 -0.00328 2.11252 R5 2.72186 0.00017 0.00000 -0.00222 -0.00214 2.71973 R6 3.02972 -0.00452 0.00000 0.00162 0.00196 3.03168 R7 2.11543 -0.00014 0.00000 -0.00168 -0.00168 2.11374 R8 2.12355 -0.00003 0.00000 0.00059 0.00059 2.12414 R9 5.03391 -0.00014 0.00000 -0.04161 -0.04178 4.99212 R10 2.71773 0.00025 0.00000 0.00110 0.00127 2.71899 R11 2.72963 -0.00104 0.00000 -0.01131 -0.01113 2.71850 R12 2.06848 0.00019 0.00000 0.00248 0.00248 2.07096 R13 4.99068 0.00011 0.00000 0.01381 0.01371 5.00439 R14 2.07111 -0.00006 0.00000 -0.00265 -0.00265 2.06846 R15 2.56649 0.00054 0.00000 0.00640 0.00601 2.57250 R16 2.82854 -0.00317 0.00000 -0.03068 -0.03068 2.79786 R17 2.05890 -0.00013 0.00000 -0.00085 -0.00085 2.05805 R18 2.82484 -0.00197 0.00000 -0.01268 -0.01259 2.81225 R19 2.05937 -0.00005 0.00000 0.00033 0.00033 2.05970 R20 2.12529 0.00001 0.00000 0.00069 0.00069 2.12598 R21 2.11068 -0.00021 0.00000 0.00104 0.00104 2.11173 R22 2.11715 0.00004 0.00000 0.00275 0.00275 2.11990 R23 2.12543 -0.00007 0.00000 -0.00142 -0.00142 2.12401 R24 2.66423 -0.00068 0.00000 -0.00264 -0.00279 2.66144 R25 2.30307 -0.00077 0.00000 -0.00106 -0.00106 2.30201 R26 2.66483 -0.00109 0.00000 -0.00167 -0.00176 2.66307 R27 2.30326 -0.00118 0.00000 -0.00287 -0.00287 2.30039 A1 1.96093 -0.00020 0.00000 -0.00781 -0.00977 1.95116 A2 1.93206 -0.00006 0.00000 -0.00358 -0.00307 1.92898 A3 1.95487 0.00012 0.00000 0.01204 0.01250 1.96737 A4 1.82448 -0.00010 0.00000 -0.00172 -0.00149 1.82299 A5 1.89980 0.00021 0.00000 -0.00270 -0.00169 1.89811 A6 1.88582 0.00002 0.00000 0.00315 0.00286 1.88867 A7 1.95605 0.00013 0.00000 0.00003 -0.00200 1.95405 A8 1.95138 0.00008 0.00000 0.01415 0.01463 1.96601 A9 1.95192 -0.00014 0.00000 -0.01108 -0.01051 1.94141 A10 1.91381 -0.00003 0.00000 -0.00118 -0.00031 1.91350 A11 1.80113 -0.00014 0.00000 -0.00203 -0.00169 1.79944 A12 1.88260 0.00008 0.00000 -0.00132 -0.00158 1.88102 A13 1.71800 -0.00012 0.00000 -0.02544 -0.02508 1.69292 A14 1.90019 0.00017 0.00000 -0.01515 -0.01459 1.88559 A15 1.06666 0.00001 0.00000 0.02041 0.02019 1.08685 A16 2.06028 -0.00007 0.00000 0.02650 0.02515 2.08543 A17 2.12375 0.00036 0.00000 -0.02856 -0.02796 2.09579 A18 2.09856 -0.00029 0.00000 0.00171 0.00241 2.10096 A19 2.08061 -0.00012 0.00000 -0.03571 -0.03669 2.04392 A20 1.97268 0.00001 0.00000 0.00023 0.00071 1.97339 A21 2.08716 -0.00016 0.00000 0.02104 0.02128 2.10844 A22 1.63048 0.00013 0.00000 0.03510 0.03538 1.66586 A23 2.11518 0.00028 0.00000 0.01455 0.01526 2.13044 A24 1.09270 -0.00020 0.00000 -0.02942 -0.02953 1.06316 A25 1.83367 -0.00034 0.00000 -0.00422 -0.00524 1.82843 A26 1.59684 0.00027 0.00000 0.02392 0.02414 1.62098 A27 1.39707 -0.00007 0.00000 -0.02525 -0.02524 1.37183 A28 1.88067 -0.00005 0.00000 -0.00004 0.00024 1.88091 A29 2.25544 0.00010 0.00000 -0.02258 -0.02299 2.23244 A30 2.14239 -0.00004 0.00000 0.02409 0.02412 2.16651 A31 1.81255 -0.00024 0.00000 0.00651 0.00555 1.81810 A32 1.62123 0.00046 0.00000 0.06636 0.06657 1.68779 A33 1.39940 -0.00012 0.00000 -0.06193 -0.06119 1.33822 A34 1.88492 -0.00056 0.00000 -0.00412 -0.00443 1.88049 A35 2.25570 0.00025 0.00000 0.01070 0.00995 2.26565 A36 2.13731 0.00031 0.00000 -0.00652 -0.00545 2.13186 A37 1.94465 0.00070 0.00000 0.01414 0.01236 1.95701 A38 1.80447 -0.00014 0.00000 -0.01019 -0.00982 1.79465 A39 1.90377 -0.00041 0.00000 0.00784 0.00865 1.91243 A40 1.92835 -0.00015 0.00000 0.00089 0.00119 1.92954 A41 1.97745 -0.00011 0.00000 -0.01131 -0.01077 1.96669 A42 1.89671 0.00008 0.00000 -0.00137 -0.00163 1.89509 A43 1.95814 -0.00009 0.00000 0.00965 0.00761 1.96575 A44 1.91155 0.00046 0.00000 -0.00419 -0.00341 1.90814 A45 1.81964 -0.00037 0.00000 -0.00002 0.00032 1.81996 A46 1.95061 -0.00006 0.00000 -0.01494 -0.01423 1.93638 A47 1.93457 0.00002 0.00000 0.01366 0.01401 1.94858 A48 1.88359 0.00003 0.00000 -0.00354 -0.00379 1.87980 A49 1.89063 0.00076 0.00000 0.00961 0.00951 1.90014 A50 2.34518 0.00137 0.00000 0.00914 0.00898 2.35416 A51 2.04737 -0.00213 0.00000 -0.01884 -0.01901 2.02836 A52 1.87893 -0.00080 0.00000 -0.00930 -0.00936 1.86957 A53 1.88957 0.00065 0.00000 0.00381 0.00397 1.89354 A54 2.34304 0.00195 0.00000 0.02273 0.02261 2.36564 A55 2.05058 -0.00259 0.00000 -0.02654 -0.02666 2.02393 D1 0.86258 -0.00016 0.00000 0.09596 0.09523 0.95781 D2 -1.02539 -0.00027 0.00000 0.07241 0.07198 -0.95342 D3 -2.25609 0.00000 0.00000 0.10167 0.10147 -2.15462 D4 -1.16990 0.00013 0.00000 0.10532 0.10508 -1.06482 D5 -3.05787 0.00002 0.00000 0.08177 0.08183 -2.97605 D6 1.99461 0.00029 0.00000 0.11103 0.11132 2.10593 D7 3.00737 0.00006 0.00000 0.09562 0.09502 3.10239 D8 1.11939 -0.00004 0.00000 0.07207 0.07177 1.19116 D9 -0.11131 0.00022 0.00000 0.10133 0.10126 -0.01005 D10 -0.13743 -0.00003 0.00000 -0.09614 -0.09626 -0.23370 D11 2.03925 0.00017 0.00000 -0.11170 -0.11180 1.92745 D12 -2.23201 0.00022 0.00000 -0.11767 -0.11751 -2.34951 D13 1.95860 -0.00028 0.00000 -0.10575 -0.10606 1.85255 D14 -2.14790 -0.00008 0.00000 -0.12130 -0.12159 -2.26949 D15 -0.13597 -0.00003 0.00000 -0.12727 -0.12730 -0.26327 D16 -2.31291 -0.00021 0.00000 -0.10420 -0.10428 -2.41718 D17 -0.13622 -0.00001 0.00000 -0.11975 -0.11981 -0.25603 D18 1.87571 0.00004 0.00000 -0.12572 -0.12552 1.75018 D19 -0.68045 0.00008 0.00000 -0.09005 -0.08936 -0.76981 D20 1.39368 0.00013 0.00000 -0.07964 -0.07950 1.31418 D21 2.43785 -0.00009 0.00000 -0.09578 -0.09561 2.34223 D22 -2.83738 -0.00004 0.00000 -0.09917 -0.09856 -2.93593 D23 -0.76325 0.00002 0.00000 -0.08876 -0.08869 -0.85194 D24 0.28092 -0.00021 0.00000 -0.10490 -0.10481 0.17611 D25 1.33251 -0.00010 0.00000 -0.09964 -0.09935 1.23317 D26 -2.87654 -0.00004 0.00000 -0.08923 -0.08948 -2.96602 D27 -1.83238 -0.00027 0.00000 -0.10537 -0.10560 -1.93797 D28 -0.20077 0.00010 0.00000 0.08840 0.08870 -0.11207 D29 1.87049 0.00019 0.00000 0.09044 0.09036 1.96085 D30 -2.39677 0.00004 0.00000 0.08718 0.08728 -2.30949 D31 1.97710 0.00027 0.00000 0.10587 0.10602 2.08312 D32 -2.23483 0.00036 0.00000 0.10791 0.10768 -2.12715 D33 -0.21891 0.00021 0.00000 0.10465 0.10460 -0.11431 D34 -2.30369 0.00028 0.00000 0.10284 0.10324 -2.20045 D35 -0.23243 0.00037 0.00000 0.10488 0.10490 -0.12752 D36 1.78350 0.00022 0.00000 0.10162 0.10182 1.88532 D37 1.14446 -0.00047 0.00000 0.05575 0.05528 1.19974 D38 3.04405 -0.00049 0.00000 0.06222 0.06196 3.10601 D39 -1.09212 -0.00057 0.00000 0.08425 0.08374 -1.00838 D40 -1.01230 -0.00040 0.00000 0.04484 0.04505 -0.96725 D41 0.88729 -0.00041 0.00000 0.05131 0.05173 0.93902 D42 3.03430 -0.00050 0.00000 0.07334 0.07351 3.10781 D43 -3.01571 0.00001 0.00000 0.03357 0.03356 -2.98215 D44 -1.11611 0.00000 0.00000 0.04004 0.04024 -1.07588 D45 1.03090 -0.00008 0.00000 0.06207 0.06202 1.09291 D46 -1.10984 -0.00025 0.00000 -0.07061 -0.07081 -1.18065 D47 -3.10539 -0.00041 0.00000 -0.06698 -0.06677 3.11103 D48 1.04480 -0.00033 0.00000 -0.05780 -0.05793 0.98687 D49 0.92716 -0.00016 0.00000 -0.09457 -0.09500 0.83216 D50 -1.06839 -0.00032 0.00000 -0.09094 -0.09095 -1.15934 D51 3.08181 -0.00023 0.00000 -0.08176 -0.08212 2.99969 D52 -2.17732 -0.00012 0.00000 -0.08387 -0.08412 -2.26144 D53 2.11031 -0.00028 0.00000 -0.08024 -0.08007 2.03024 D54 -0.02268 -0.00020 0.00000 -0.07106 -0.07124 -0.09392 D55 1.18642 0.00053 0.00000 0.06978 0.06986 1.25628 D56 -0.96852 0.00003 0.00000 0.07931 0.07937 -0.88916 D57 -3.07045 0.00002 0.00000 0.08453 0.08431 -2.98614 D58 -0.75023 0.00060 0.00000 0.09757 0.09802 -0.65221 D59 -2.90517 0.00011 0.00000 0.10710 0.10753 -2.79764 D60 1.27609 0.00010 0.00000 0.11232 0.11247 1.38856 D61 2.35482 0.00058 0.00000 0.08635 0.08643 2.44125 D62 0.19988 0.00009 0.00000 0.09588 0.09594 0.29582 D63 -1.90205 0.00008 0.00000 0.10110 0.10089 -1.80117 D64 1.03151 0.00018 0.00000 0.03431 0.03404 1.06555 D65 -0.87674 0.00067 0.00000 0.01916 0.01801 -0.85873 D66 -3.01397 0.00043 0.00000 0.03416 0.03439 -2.97958 D67 -1.12958 0.00025 0.00000 0.05570 0.05613 -1.07345 D68 -3.03783 0.00074 0.00000 0.04055 0.04010 -2.99773 D69 1.10812 0.00049 0.00000 0.05555 0.05648 1.16460 D70 2.99640 -0.00006 0.00000 0.05126 0.05152 3.04792 D71 1.08815 0.00043 0.00000 0.03612 0.03549 1.12364 D72 -1.04909 0.00019 0.00000 0.05112 0.05187 -0.99722 D73 -0.02100 -0.00001 0.00000 -0.04862 -0.04868 -0.06967 D74 1.68491 0.00024 0.00000 0.02496 0.02492 1.70983 D75 -1.56638 0.00028 0.00000 0.02486 0.02511 -1.54128 D76 -1.70652 -0.00017 0.00000 -0.07329 -0.07330 -1.77983 D77 -0.00062 0.00008 0.00000 0.00029 0.00029 -0.00032 D78 3.03128 0.00012 0.00000 0.00019 0.00048 3.03175 D79 1.53841 -0.00035 0.00000 -0.09117 -0.09119 1.44722 D80 -3.03887 -0.00010 0.00000 -0.01759 -0.01759 -3.05646 D81 -0.00697 -0.00007 0.00000 -0.01769 -0.01741 -0.02438 D82 -1.86159 0.00018 0.00000 -0.00675 -0.00607 -1.86766 D83 1.27654 0.00018 0.00000 -0.04050 -0.04007 1.23647 D84 -0.00566 -0.00009 0.00000 -0.00306 -0.00326 -0.00891 D85 3.13247 -0.00009 0.00000 -0.03680 -0.03726 3.09521 D86 3.04078 0.00009 0.00000 0.01016 0.01046 3.05124 D87 -0.10428 0.00009 0.00000 -0.02358 -0.02354 -0.12782 D88 1.84926 -0.00021 0.00000 0.03218 0.03188 1.88115 D89 -1.29187 -0.00014 0.00000 0.04589 0.04563 -1.24624 D90 0.00669 -0.00004 0.00000 0.00255 0.00274 0.00943 D91 -3.13444 0.00004 0.00000 0.01626 0.01649 -3.11795 D92 -3.03424 -0.00008 0.00000 0.00134 0.00140 -3.03284 D93 0.10781 0.00000 0.00000 0.01505 0.01515 0.12296 D94 0.00977 0.00006 0.00000 0.00457 0.00487 0.01464 D95 -3.12903 0.00006 0.00000 0.03167 0.03167 -3.09737 D96 -0.01013 -0.00001 0.00000 -0.00436 -0.00464 -0.01477 D97 3.13108 -0.00007 0.00000 -0.01542 -0.01533 3.11575 Item Value Threshold Converged? Maximum Force 0.004517 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.235121 0.001800 NO RMS Displacement 0.063270 0.001200 NO Predicted change in Energy=-1.745721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375076 -0.528858 2.245172 2 6 0 3.207192 -0.934507 -0.031303 3 6 0 2.466704 1.390612 0.623282 4 6 0 2.268660 -1.262772 1.009247 5 6 0 0.263428 0.694883 -0.657424 6 6 0 0.110875 -0.631164 -0.390061 7 6 0 3.387840 0.650847 -0.197988 8 6 0 2.308592 1.033781 2.007895 9 6 0 -0.605648 1.446900 0.275983 10 8 0 -1.289415 0.531473 1.099376 11 6 0 -0.864171 -0.759398 0.726860 12 8 0 -1.339924 -1.681575 1.363332 13 8 0 -0.816597 2.626998 0.492336 14 1 0 3.381239 -0.698279 2.719106 15 1 0 1.587605 -0.813755 2.985723 16 1 0 2.933347 -1.387278 -1.016773 17 1 0 4.243375 -1.282892 0.230296 18 1 0 1.858500 2.189391 0.183915 19 1 0 1.485942 -2.015090 0.869666 20 1 0 0.841890 1.153875 -1.457914 21 1 0 0.506717 -1.499344 -0.916898 22 1 0 4.445938 0.819088 0.145223 23 1 0 3.316492 0.924157 -1.279175 24 1 0 1.342123 1.430584 2.416453 25 1 0 3.141695 1.445793 2.639961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.457501 0.000000 3 C 2.514615 2.526457 0.000000 4 C 1.441341 1.439217 2.688612 0.000000 5 C 3.792316 3.422381 2.641718 3.260546 0.000000 6 C 3.475848 3.131757 3.265635 2.648211 1.361307 7 C 2.895932 1.604296 1.438829 2.524266 3.158318 8 C 1.581948 2.973209 1.438569 2.504605 3.376607 9 C 4.082405 4.505915 3.092431 4.017666 1.480564 10 O 3.983170 4.862820 3.882424 3.985892 2.350398 11 C 3.584849 4.145054 3.965854 3.185554 2.302749 12 O 3.988436 4.814497 4.947365 3.650020 3.507384 13 O 4.818572 5.399018 3.510820 4.991624 2.494287 14 H 1.125025 2.766017 3.097147 2.116625 4.802354 15 H 1.117896 3.426381 3.348607 2.138202 4.159561 16 H 3.418895 1.118545 3.259480 2.135900 3.404849 17 H 2.849357 1.124047 3.233979 2.122892 4.532066 18 H 3.450291 3.409404 1.095903 3.573071 2.342149 19 H 2.211665 2.223086 3.552662 1.094584 3.342230 20 H 4.346849 3.462833 2.650933 3.736675 1.089071 21 H 3.798854 2.897565 3.816484 2.621153 2.222870 22 H 3.242717 2.154240 2.114840 3.133882 4.260641 23 H 3.926645 2.241375 2.135197 3.334289 3.124154 24 H 2.221653 3.881192 2.117012 3.176927 3.339694 25 H 2.154717 3.578515 2.127358 3.279899 4.440837 6 7 8 9 10 6 C 0.000000 7 C 3.524052 0.000000 8 C 3.654065 2.485424 0.000000 9 C 2.296817 4.099548 3.415110 0.000000 10 O 2.351800 4.855319 3.744780 1.408375 0.000000 11 C 1.488177 4.574247 3.863026 2.266688 1.409237 12 O 2.506505 5.498151 4.593505 3.392469 2.229306 13 O 3.500636 4.696702 3.821265 1.218171 2.232326 14 H 4.512948 3.213973 2.157875 5.144502 5.094195 15 H 3.689171 3.939786 2.211189 4.154949 3.693939 16 H 2.988449 2.242973 3.924342 4.714686 5.098178 17 H 4.229320 2.157479 3.502887 5.564789 5.887189 18 H 3.367369 2.202691 2.205657 2.575227 3.673709 19 H 2.322277 3.444463 3.356774 4.088102 3.773640 20 H 2.204780 2.884842 3.765298 2.277636 3.386677 21 H 1.089947 3.666200 4.268242 3.367592 3.378709 22 H 4.602448 1.125020 2.843218 5.092128 5.821289 23 H 3.672264 1.117477 3.439871 4.251465 5.198662 24 H 3.693683 3.410022 1.121800 2.894078 3.077025 25 H 4.762420 2.957445 1.123976 4.430685 4.779552 11 12 13 14 15 11 C 0.000000 12 O 1.217312 0.000000 13 O 3.394841 4.426772 0.000000 14 H 4.690020 5.009428 5.799810 0.000000 15 H 3.334160 3.457700 4.882207 1.817014 0.000000 16 H 4.225593 4.900240 5.696833 3.825196 4.261446 17 H 5.158260 5.711037 6.399939 2.698004 3.855591 18 H 4.050072 5.158035 2.728143 4.133349 4.116114 19 H 2.668368 2.887984 5.195483 2.957460 2.435413 20 H 3.368159 4.556261 2.953667 5.227453 4.916662 21 H 2.264684 2.939854 4.556731 4.703733 4.107164 22 H 5.570205 6.419759 5.575240 3.171887 4.347951 23 H 4.933202 5.954401 4.808362 4.315408 4.919221 24 H 3.538146 4.241223 3.129489 2.963385 2.328387 25 H 4.956791 5.612051 4.655707 2.158863 2.764109 16 17 18 19 20 16 H 0.000000 17 H 1.811698 0.000000 18 H 3.922947 4.212663 0.000000 19 H 2.459225 2.923756 4.276298 0.000000 20 H 3.320581 4.511983 2.191208 3.984316 0.000000 21 H 2.431269 3.914782 4.079936 2.101591 2.728481 22 H 2.916542 2.113431 2.928150 4.161606 3.958699 23 H 2.357623 2.829961 2.422229 4.075243 2.491661 24 H 4.717985 4.534258 2.413848 3.779670 3.916315 25 H 4.630486 3.803407 2.869092 4.225301 4.708174 21 22 23 24 25 21 H 0.000000 22 H 4.692621 0.000000 23 H 3.728194 1.820879 0.000000 24 H 4.515928 3.894365 4.220459 0.000000 25 H 5.316783 2.884012 3.957561 1.813463 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.516439 0.862624 1.407161 2 6 0 -2.358542 0.714324 -0.896788 3 6 0 -1.379687 -1.339730 0.201251 4 6 0 -1.474219 1.342894 0.048845 5 6 0 0.751655 -0.678404 -1.212504 6 6 0 0.756727 0.682889 -1.216182 7 6 0 -2.364821 -0.882525 -0.742520 8 6 0 -1.278609 -0.699383 1.485469 9 6 0 1.684937 -1.130856 -0.155934 10 8 0 2.255359 -0.001242 0.462218 11 6 0 1.697977 1.135795 -0.156184 12 8 0 2.063260 2.212232 0.279360 13 8 0 2.019315 -2.214311 0.289328 14 1 0 -2.540945 1.012993 1.847001 15 1 0 -0.773794 1.372860 2.068848 16 1 0 -2.122706 0.988772 -1.955185 17 1 0 -3.429519 0.993470 -0.700406 18 1 0 -0.683264 -2.139307 -0.075653 19 1 0 -0.775604 2.132637 -0.245017 20 1 0 0.236338 -1.347494 -1.900141 21 1 0 0.276172 1.380696 -1.901833 22 1 0 -3.402835 -1.092684 -0.363007 23 1 0 -2.250667 -1.356255 -1.748156 24 1 0 -0.280206 -0.899812 1.956060 25 1 0 -2.070305 -1.065082 2.194556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1608713 0.7102847 0.5834965 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9663552545 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.015626 -0.000790 -0.010231 Ang= 2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.609918621234E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 -0.001160353 0.000952685 0.001839388 2 6 -0.000008928 0.003691906 -0.003800635 3 6 0.001225289 -0.001075700 -0.007025133 4 6 0.002253837 0.000739554 -0.000267892 5 6 0.005042200 -0.007100842 -0.005558948 6 6 0.000372448 -0.001758763 -0.002195048 7 6 0.001354584 -0.004444608 0.003179941 8 6 -0.002923059 -0.001169570 0.003943079 9 6 -0.001477194 0.006301864 0.005332028 10 8 -0.000439731 0.000475684 -0.000229026 11 6 -0.001031827 -0.000145886 0.002657910 12 8 -0.000933870 -0.004586608 0.000735150 13 8 -0.001247536 0.004082257 -0.000674030 14 1 0.000140738 -0.000323549 -0.000023435 15 1 -0.000617543 -0.000082357 0.000294015 16 1 -0.000502716 0.000646976 0.000101441 17 1 0.000072611 -0.000168638 0.000341083 18 1 -0.000823634 0.000918287 0.001474841 19 1 0.000707128 -0.000158078 0.001171807 20 1 -0.000680798 0.002197086 -0.000243650 21 1 -0.000020505 0.000673675 -0.000887600 22 1 0.000104000 0.000574939 -0.000747274 23 1 -0.000166729 -0.000802345 0.000104144 24 1 0.000086582 0.000957715 0.000645094 25 1 0.000675007 -0.000395683 -0.000167252 ------------------------------------------------------------------- Cartesian Forces: Max 0.007100842 RMS 0.002311238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008265785 RMS 0.001170603 Search for a saddle point. Step number 48 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03489 0.00110 0.00189 0.00365 0.00812 Eigenvalues --- 0.01085 0.01224 0.01506 0.01783 0.01831 Eigenvalues --- 0.02394 0.02520 0.02965 0.03204 0.03606 Eigenvalues --- 0.03655 0.03707 0.03787 0.03820 0.03886 Eigenvalues --- 0.04003 0.04082 0.04251 0.04304 0.04569 Eigenvalues --- 0.05091 0.05261 0.05488 0.06458 0.06735 Eigenvalues --- 0.07167 0.07403 0.07617 0.08504 0.08591 Eigenvalues --- 0.09621 0.09708 0.11568 0.11767 0.12574 Eigenvalues --- 0.14258 0.16410 0.16773 0.24451 0.28175 Eigenvalues --- 0.28347 0.30759 0.34134 0.35669 0.36260 Eigenvalues --- 0.37508 0.37702 0.37799 0.38072 0.38106 Eigenvalues --- 0.38346 0.38940 0.39378 0.40446 0.42767 Eigenvalues --- 0.43116 0.44826 0.45083 0.49742 0.50768 Eigenvalues --- 0.69468 0.95754 1.29196 1.31028 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D53 D9 1 0.60935 0.58230 0.13614 0.12843 0.12444 D78 A15 D54 D27 D3 1 0.12103 -0.11811 0.11735 -0.11370 0.10943 RFO step: Lambda0=3.767343325D-07 Lambda=-1.48284843D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02227440 RMS(Int)= 0.00039275 Iteration 2 RMS(Cart)= 0.00037875 RMS(Int)= 0.00012498 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72374 0.00153 0.00000 0.00027 0.00025 2.72399 R2 2.98945 -0.00071 0.00000 -0.00421 -0.00423 2.98522 R3 2.12599 0.00016 0.00000 0.00063 0.00063 2.12662 R4 2.11252 0.00065 0.00000 0.00172 0.00172 2.11424 R5 2.71973 0.00133 0.00000 0.00150 0.00140 2.72112 R6 3.03168 -0.00407 0.00000 -0.00719 -0.00726 3.02442 R7 2.11374 -0.00023 0.00000 -0.00050 -0.00050 2.11324 R8 2.12414 0.00020 0.00000 0.00065 0.00065 2.12479 R9 4.99212 -0.00046 0.00000 -0.01484 -0.01479 4.97733 R10 2.71899 0.00038 0.00000 -0.00414 -0.00407 2.71492 R11 2.71850 0.00447 0.00000 0.01579 0.01583 2.73433 R12 2.07096 0.00054 0.00000 0.00035 0.00035 2.07131 R13 5.00439 0.00104 0.00000 0.06037 0.06036 5.06475 R14 2.06846 -0.00055 0.00000 0.00053 0.00053 2.06900 R15 2.57250 0.00100 0.00000 -0.00625 -0.00613 2.56637 R16 2.79786 0.00827 0.00000 0.03071 0.03071 2.82857 R17 2.05805 0.00074 0.00000 0.00101 0.00101 2.05906 R18 2.81225 0.00342 0.00000 0.00851 0.00855 2.82080 R19 2.05970 -0.00012 0.00000 -0.00056 -0.00056 2.05914 R20 2.12598 -0.00004 0.00000 -0.00088 -0.00088 2.12510 R21 2.11173 -0.00029 0.00000 0.00198 0.00198 2.11371 R22 2.11990 0.00050 0.00000 -0.00091 -0.00091 2.11898 R23 2.12401 0.00026 0.00000 0.00137 0.00137 2.12538 R24 2.66144 0.00301 0.00000 0.00282 0.00275 2.66419 R25 2.30201 0.00405 0.00000 0.00133 0.00133 2.30334 R26 2.66307 0.00393 0.00000 0.00091 0.00087 2.66394 R27 2.30039 0.00422 0.00000 0.00277 0.00277 2.30315 A1 1.95116 -0.00043 0.00000 0.00067 0.00025 1.95141 A2 1.92898 -0.00030 0.00000 -0.00497 -0.00478 1.92421 A3 1.96737 0.00031 0.00000 -0.00220 -0.00218 1.96520 A4 1.82299 0.00001 0.00000 0.00326 0.00334 1.82633 A5 1.89811 0.00039 0.00000 0.00395 0.00414 1.90225 A6 1.88867 0.00001 0.00000 -0.00024 -0.00032 1.88835 A7 1.95405 0.00034 0.00000 -0.00437 -0.00455 1.94950 A8 1.96601 0.00013 0.00000 -0.00149 -0.00143 1.96457 A9 1.94141 -0.00049 0.00000 -0.00379 -0.00376 1.93765 A10 1.91350 -0.00016 0.00000 0.00066 0.00072 1.91422 A11 1.79944 -0.00016 0.00000 0.00485 0.00488 1.80432 A12 1.88102 0.00032 0.00000 0.00502 0.00499 1.88600 A13 1.69292 0.00031 0.00000 -0.00110 -0.00110 1.69182 A14 1.88559 -0.00015 0.00000 0.01701 0.01712 1.90271 A15 1.08685 -0.00003 0.00000 0.00900 0.00926 1.09611 A16 2.08543 0.00013 0.00000 -0.00066 -0.00084 2.08458 A17 2.09579 0.00096 0.00000 0.02162 0.02166 2.11745 A18 2.10096 -0.00108 0.00000 -0.01985 -0.02001 2.08095 A19 2.04392 0.00088 0.00000 0.02544 0.02534 2.06926 A20 1.97339 0.00001 0.00000 -0.00964 -0.00956 1.96383 A21 2.10844 -0.00080 0.00000 -0.01285 -0.01281 2.09563 A22 1.66586 -0.00038 0.00000 -0.01667 -0.01654 1.64932 A23 2.13044 -0.00009 0.00000 -0.01289 -0.01289 2.11755 A24 1.06316 0.00013 0.00000 0.00672 0.00665 1.06981 A25 1.82843 -0.00017 0.00000 0.00947 0.00935 1.83778 A26 1.62098 -0.00047 0.00000 -0.02313 -0.02324 1.59774 A27 1.37183 0.00029 0.00000 0.01349 0.01296 1.38479 A28 1.88091 0.00081 0.00000 0.00131 0.00147 1.88238 A29 2.23244 0.00052 0.00000 0.03767 0.03749 2.26993 A30 2.16651 -0.00133 0.00000 -0.03968 -0.03969 2.12682 A31 1.81810 -0.00033 0.00000 -0.01310 -0.01316 1.80495 A32 1.68779 -0.00051 0.00000 -0.03080 -0.03079 1.65700 A33 1.33822 0.00071 0.00000 0.02709 0.02718 1.36540 A34 1.88049 0.00081 0.00000 0.00243 0.00213 1.88262 A35 2.26565 -0.00092 0.00000 -0.00887 -0.00886 2.25679 A36 2.13186 0.00009 0.00000 0.00777 0.00797 2.13983 A37 1.95701 0.00045 0.00000 0.00099 0.00097 1.95798 A38 1.79465 0.00018 0.00000 0.01357 0.01341 1.80806 A39 1.91243 -0.00062 0.00000 -0.01071 -0.01067 1.90176 A40 1.92954 0.00023 0.00000 0.00873 0.00865 1.93819 A41 1.96669 -0.00012 0.00000 -0.00504 -0.00511 1.96158 A42 1.89509 -0.00011 0.00000 -0.00622 -0.00614 1.88895 A43 1.96575 -0.00075 0.00000 -0.00209 -0.00244 1.96331 A44 1.90814 0.00096 0.00000 0.00992 0.00991 1.91805 A45 1.81996 -0.00035 0.00000 -0.00272 -0.00256 1.81740 A46 1.93638 0.00017 0.00000 0.00345 0.00362 1.93999 A47 1.94858 0.00013 0.00000 -0.00915 -0.00919 1.93939 A48 1.87980 -0.00015 0.00000 0.00061 0.00057 1.88037 A49 1.90014 -0.00281 0.00000 -0.01074 -0.01080 1.88934 A50 2.35416 0.00063 0.00000 0.00145 0.00131 2.35547 A51 2.02836 0.00220 0.00000 0.01014 0.01000 2.03836 A52 1.86957 0.00208 0.00000 0.00798 0.00802 1.87759 A53 1.89354 -0.00089 0.00000 -0.00101 -0.00088 1.89266 A54 2.36564 -0.00194 0.00000 -0.01447 -0.01454 2.35111 A55 2.02393 0.00284 0.00000 0.01551 0.01544 2.03937 D1 0.95781 -0.00055 0.00000 -0.04039 -0.04050 0.91732 D2 -0.95342 -0.00062 0.00000 -0.02832 -0.02828 -0.98170 D3 -2.15462 -0.00060 0.00000 -0.02881 -0.02880 -2.18343 D4 -1.06482 -0.00012 0.00000 -0.04172 -0.04179 -1.10661 D5 -2.97605 -0.00019 0.00000 -0.02964 -0.02958 -3.00562 D6 2.10593 -0.00017 0.00000 -0.03013 -0.03010 2.07583 D7 3.10239 -0.00013 0.00000 -0.03633 -0.03649 3.06591 D8 1.19116 -0.00020 0.00000 -0.02425 -0.02427 1.16689 D9 -0.01005 -0.00018 0.00000 -0.02474 -0.02479 -0.03484 D10 -0.23370 0.00020 0.00000 0.04873 0.04857 -0.18513 D11 1.92745 0.00060 0.00000 0.05902 0.05888 1.98633 D12 -2.34951 0.00067 0.00000 0.06274 0.06264 -2.28687 D13 1.85255 -0.00037 0.00000 0.04510 0.04500 1.89755 D14 -2.26949 0.00003 0.00000 0.05539 0.05531 -2.21418 D15 -0.26327 0.00010 0.00000 0.05912 0.05908 -0.20419 D16 -2.41718 -0.00018 0.00000 0.04821 0.04817 -2.36901 D17 -0.25603 0.00022 0.00000 0.05850 0.05848 -0.19755 D18 1.75018 0.00029 0.00000 0.06223 0.06225 1.81243 D19 -0.76981 0.00038 0.00000 0.01760 0.01773 -0.75208 D20 1.31418 0.00050 0.00000 0.00554 0.00545 1.31963 D21 2.34223 0.00042 0.00000 0.00587 0.00590 2.34813 D22 -2.93593 0.00024 0.00000 0.02127 0.02139 -2.91454 D23 -0.85194 0.00035 0.00000 0.00921 0.00911 -0.84283 D24 0.17611 0.00027 0.00000 0.00954 0.00956 0.18567 D25 1.23317 0.00009 0.00000 0.01857 0.01867 1.25184 D26 -2.96602 0.00020 0.00000 0.00652 0.00639 -2.95963 D27 -1.93797 0.00012 0.00000 0.00684 0.00684 -1.93114 D28 -0.11207 -0.00076 0.00000 -0.00830 -0.00831 -0.12038 D29 1.96085 -0.00017 0.00000 0.01049 0.01049 1.97134 D30 -2.30949 -0.00047 0.00000 0.00569 0.00562 -2.30387 D31 2.08312 -0.00047 0.00000 -0.01294 -0.01294 2.07017 D32 -2.12715 0.00013 0.00000 0.00585 0.00586 -2.12129 D33 -0.11431 -0.00017 0.00000 0.00105 0.00099 -0.11332 D34 -2.20045 -0.00025 0.00000 -0.00451 -0.00448 -2.20493 D35 -0.12752 0.00034 0.00000 0.01428 0.01432 -0.11321 D36 1.88532 0.00004 0.00000 0.00948 0.00945 1.89477 D37 1.19974 -0.00045 0.00000 -0.00428 -0.00424 1.19551 D38 3.10601 0.00024 0.00000 -0.00840 -0.00837 3.09765 D39 -1.00838 -0.00105 0.00000 -0.04517 -0.04517 -1.05354 D40 -0.96725 -0.00068 0.00000 -0.00929 -0.00920 -0.97645 D41 0.93902 0.00000 0.00000 -0.01342 -0.01333 0.92569 D42 3.10781 -0.00129 0.00000 -0.05019 -0.05013 3.05768 D43 -2.98215 0.00049 0.00000 0.01951 0.01946 -2.96269 D44 -1.07588 0.00117 0.00000 0.01539 0.01533 -1.06055 D45 1.09291 -0.00012 0.00000 -0.02138 -0.02147 1.07144 D46 -1.18065 0.00012 0.00000 -0.00811 -0.00818 -1.18883 D47 3.11103 -0.00051 0.00000 -0.03076 -0.03077 3.08026 D48 0.98687 -0.00045 0.00000 -0.02553 -0.02550 0.96137 D49 0.83216 0.00020 0.00000 0.01158 0.01160 0.84376 D50 -1.15934 -0.00043 0.00000 -0.01107 -0.01099 -1.17033 D51 2.99969 -0.00037 0.00000 -0.00584 -0.00573 2.99396 D52 -2.26144 0.00012 0.00000 -0.01430 -0.01459 -2.27603 D53 2.03024 -0.00050 0.00000 -0.03695 -0.03718 1.99306 D54 -0.09392 -0.00044 0.00000 -0.03171 -0.03191 -0.12583 D55 1.25628 0.00080 0.00000 -0.02117 -0.02116 1.23512 D56 -0.88916 -0.00003 0.00000 -0.03516 -0.03504 -0.92420 D57 -2.98614 -0.00004 0.00000 -0.03211 -0.03203 -3.01817 D58 -0.65221 0.00044 0.00000 -0.03154 -0.03160 -0.68381 D59 -2.79764 -0.00039 0.00000 -0.04553 -0.04548 -2.84312 D60 1.38856 -0.00040 0.00000 -0.04249 -0.04247 1.34609 D61 2.44125 0.00058 0.00000 -0.00442 -0.00481 2.43644 D62 0.29582 -0.00026 0.00000 -0.01841 -0.01869 0.27713 D63 -1.80117 -0.00027 0.00000 -0.01537 -0.01568 -1.81685 D64 1.06555 0.00109 0.00000 0.00079 0.00092 1.06647 D65 -0.85873 0.00047 0.00000 0.01072 0.01047 -0.84826 D66 -2.97958 0.00027 0.00000 -0.00340 -0.00331 -2.98290 D67 -1.07345 0.00029 0.00000 -0.01540 -0.01535 -1.08880 D68 -2.99773 -0.00033 0.00000 -0.00547 -0.00580 -3.00353 D69 1.16460 -0.00053 0.00000 -0.01959 -0.01958 1.14502 D70 3.04792 0.00019 0.00000 -0.00864 -0.00851 3.03941 D71 1.12364 -0.00043 0.00000 0.00129 0.00104 1.12468 D72 -0.99722 -0.00063 0.00000 -0.01283 -0.01274 -1.00996 D73 -0.06967 0.00020 0.00000 0.00946 0.00926 -0.06042 D74 1.70983 -0.00022 0.00000 -0.02860 -0.02874 1.68109 D75 -1.54128 -0.00031 0.00000 -0.01395 -0.01415 -1.55543 D76 -1.77983 0.00052 0.00000 0.03096 0.03091 -1.74892 D77 -0.00032 0.00010 0.00000 -0.00709 -0.00709 -0.00741 D78 3.03175 0.00001 0.00000 0.00756 0.00750 3.03925 D79 1.44722 0.00056 0.00000 0.04243 0.04263 1.48985 D80 -3.05646 0.00014 0.00000 0.00437 0.00464 -3.05183 D81 -0.02438 0.00006 0.00000 0.01902 0.01923 -0.00516 D82 -1.86766 0.00000 0.00000 0.00274 0.00282 -1.86484 D83 1.23647 0.00075 0.00000 0.03340 0.03340 1.26987 D84 -0.00891 -0.00022 0.00000 0.00490 0.00486 -0.00405 D85 3.09521 0.00053 0.00000 0.03556 0.03545 3.13067 D86 3.05124 -0.00016 0.00000 -0.00143 -0.00124 3.05000 D87 -0.12782 0.00060 0.00000 0.02923 0.02935 -0.09848 D88 1.88115 -0.00030 0.00000 -0.01787 -0.01777 1.86338 D89 -1.24624 -0.00059 0.00000 -0.02033 -0.02025 -1.26648 D90 0.00943 0.00006 0.00000 0.00709 0.00713 0.01656 D91 -3.11795 -0.00022 0.00000 0.00464 0.00465 -3.11331 D92 -3.03284 0.00022 0.00000 -0.00496 -0.00502 -3.03786 D93 0.12296 -0.00006 0.00000 -0.00742 -0.00750 0.11546 D94 0.01464 0.00027 0.00000 -0.00034 -0.00028 0.01436 D95 -3.09737 -0.00032 0.00000 -0.02444 -0.02442 -3.12178 D96 -0.01477 -0.00023 0.00000 -0.00402 -0.00406 -0.01883 D97 3.11575 -0.00004 0.00000 -0.00235 -0.00233 3.11342 Item Value Threshold Converged? Maximum Force 0.008266 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.092918 0.001800 NO RMS Displacement 0.022286 0.001200 NO Predicted change in Energy=-8.026748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352672 -0.520585 2.259368 2 6 0 3.208890 -0.937321 -0.027377 3 6 0 2.458493 1.383299 0.615644 4 6 0 2.279041 -1.259456 1.023854 5 6 0 0.268205 0.689130 -0.672049 6 6 0 0.107515 -0.635181 -0.417661 7 6 0 3.381242 0.644353 -0.200767 8 6 0 2.312646 1.039366 2.013530 9 6 0 -0.588056 1.448854 0.292362 10 8 0 -1.257877 0.519989 1.114655 11 6 0 -0.846628 -0.770053 0.722331 12 8 0 -1.305196 -1.708643 1.350167 13 8 0 -0.807462 2.628866 0.504693 14 1 0 3.341564 -0.703681 2.764345 15 1 0 1.538435 -0.797386 2.974999 16 1 0 2.923984 -1.394703 -1.007265 17 1 0 4.246332 -1.285306 0.231216 18 1 0 1.846749 2.190391 0.196375 19 1 0 1.503728 -2.019903 0.884775 20 1 0 0.820168 1.188381 -1.467869 21 1 0 0.496431 -1.494881 -0.962640 22 1 0 4.442963 0.831209 0.119320 23 1 0 3.292109 0.902955 -1.285332 24 1 0 1.368410 1.468701 2.439492 25 1 0 3.173117 1.435075 2.620126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477092 0.000000 3 C 2.517498 2.522271 0.000000 4 C 1.441474 1.439957 2.680110 0.000000 5 C 3.794946 3.421779 2.633891 3.273612 0.000000 6 C 3.495761 3.140404 3.266356 2.680151 1.358063 7 C 2.909862 1.600456 1.436675 2.517743 3.148827 8 C 1.579711 2.979236 1.446943 2.503032 3.393337 9 C 4.049158 4.495871 3.064354 4.011267 1.496813 10 O 3.928005 4.835287 3.847820 3.960361 2.355811 11 C 3.558123 4.127623 3.946154 3.178088 2.305724 12 O 3.951978 4.782211 4.925950 3.626984 3.509169 13 O 4.794202 5.397395 3.497171 4.991501 2.510848 14 H 1.125360 2.804622 3.122854 2.113564 4.816042 15 H 1.118807 3.438644 3.341923 2.137516 4.138136 16 H 3.429486 1.118280 3.250817 2.135343 3.392328 17 H 2.878219 1.124388 3.235059 2.121126 4.532083 18 H 3.444022 3.418783 1.096091 3.573939 2.345153 19 H 2.204124 2.216209 3.544826 1.094867 3.359922 20 H 4.377377 3.507081 2.657655 3.785353 1.089608 21 H 3.843985 2.922845 3.824211 2.679418 2.215048 22 H 3.282753 2.161517 2.118788 3.141913 4.251476 23 H 3.933688 2.230692 2.130576 3.321846 3.092867 24 H 2.226763 3.906629 2.126498 3.205638 3.391145 25 H 2.151251 3.555111 2.128689 3.256985 4.453466 6 7 8 9 10 6 C 0.000000 7 C 3.521582 0.000000 8 C 3.684753 2.490189 0.000000 9 C 2.308929 4.079917 3.397671 0.000000 10 O 2.355145 4.823612 3.718382 1.409829 0.000000 11 C 1.492703 4.552751 3.862927 2.274924 1.409699 12 O 2.504653 5.468518 4.591338 3.406322 2.241540 13 O 3.513108 4.688412 3.812895 1.218874 2.241047 14 H 4.537503 3.257401 2.158845 5.117228 5.037232 15 H 3.685646 3.944621 2.213026 4.094398 3.607730 16 H 2.976072 2.239927 3.927293 4.702049 5.065230 17 H 4.239517 2.158372 3.509969 5.554338 5.859682 18 H 3.374290 2.214188 2.200902 2.547030 3.643101 19 H 2.358645 3.435363 3.359697 4.093750 3.759037 20 H 2.221754 2.908714 3.790756 2.269219 3.381487 21 H 1.089652 3.671363 4.310294 3.378863 3.384148 22 H 4.608119 1.124554 2.858253 5.071743 5.795440 23 H 3.641477 1.118526 3.443899 4.224074 5.158389 24 H 3.765568 3.420819 1.121317 2.904879 3.090733 25 H 4.786651 2.937004 1.124702 4.423245 4.768390 11 12 13 14 15 11 C 0.000000 12 O 1.218775 0.000000 13 O 3.406105 4.447083 0.000000 14 H 4.659955 4.960064 5.781550 0.000000 15 H 3.280821 3.399516 4.831650 1.817810 0.000000 16 H 4.195142 4.852012 5.691996 3.857063 4.258517 17 H 5.142463 5.678972 6.398153 2.752024 3.885758 18 H 4.036724 5.144751 2.707795 4.147843 4.091775 19 H 2.666963 2.864180 5.205489 2.939875 2.421732 20 H 3.377966 4.566317 2.935163 5.277213 4.919172 21 H 2.273393 2.939496 4.567110 4.755124 4.132466 22 H 5.559446 6.403684 5.563007 3.250404 4.386743 23 H 4.894774 5.907750 4.794731 4.357018 4.910901 24 H 3.587067 4.293054 3.134302 2.952645 2.334700 25 H 4.962113 5.617032 4.663176 2.150221 2.789624 16 17 18 19 20 16 H 0.000000 17 H 1.815050 0.000000 18 H 3.932186 4.223705 0.000000 19 H 2.447003 2.913528 4.279969 0.000000 20 H 3.363112 4.554626 2.197180 4.036741 0.000000 21 H 2.430029 3.940935 4.092421 2.168695 2.749538 22 H 2.920817 2.128573 2.931491 4.165797 3.971320 23 H 2.343516 2.828240 2.437624 4.055954 2.495051 24 H 4.743314 4.554499 2.404416 3.821755 3.955581 25 H 4.607350 3.776129 2.864320 4.211315 4.723233 21 22 23 24 25 21 H 0.000000 22 H 4.707063 0.000000 23 H 3.697237 1.817321 0.000000 24 H 4.595396 3.904160 4.230247 0.000000 25 H 5.346542 2.869006 3.943337 1.814036 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.489108 0.846116 1.426231 2 6 0 -2.353089 0.719696 -0.891858 3 6 0 -1.365126 -1.338242 0.180836 4 6 0 -1.478461 1.337219 0.071037 5 6 0 0.755112 -0.670282 -1.231893 6 6 0 0.767959 0.687704 -1.238519 7 6 0 -2.350821 -0.874990 -0.756094 8 6 0 -1.277061 -0.718187 1.485221 9 6 0 1.674879 -1.132585 -0.145268 10 8 0 2.228606 0.004347 0.477943 11 6 0 1.685749 1.142302 -0.152626 12 8 0 2.031172 2.228330 0.279392 13 8 0 2.017668 -2.218723 0.288843 14 1 0 -2.499023 1.014087 1.893450 15 1 0 -0.719768 1.342318 2.069370 16 1 0 -2.105570 1.008416 -1.943488 17 1 0 -3.425633 0.995827 -0.697823 18 1 0 -0.663795 -2.139378 -0.079416 19 1 0 -0.788103 2.136560 -0.217396 20 1 0 0.271680 -1.370294 -1.912718 21 1 0 0.296019 1.379037 -1.936139 22 1 0 -3.390492 -1.111305 -0.398519 23 1 0 -2.218957 -1.326001 -1.771132 24 1 0 -0.298009 -0.952201 1.979232 25 1 0 -2.098123 -1.081196 2.162744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1505007 0.7154937 0.5877152 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9695642793 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002702 0.000511 -0.001189 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.674322948640E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 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 0.000105474 0.000791256 0.000184701 2 6 0.000385376 0.004375257 0.000581115 3 6 -0.000666615 0.000300701 0.003086776 4 6 0.000211451 -0.001274526 -0.001278698 5 6 -0.001838501 0.004137988 0.001465924 6 6 -0.000204980 -0.000748957 0.000329212 7 6 0.000481239 -0.004088768 -0.000538405 8 6 -0.000010105 0.000341847 -0.002474228 9 6 0.001262393 -0.002159446 -0.001061797 10 8 -0.000183411 0.000455479 0.000540468 11 6 0.001227097 -0.000757540 -0.000485103 12 8 -0.000404296 0.000465398 -0.000265062 13 8 0.000040464 -0.000779221 -0.000356940 14 1 -0.000024457 0.000022248 0.000268101 15 1 -0.000218909 -0.000060441 -0.000086145 16 1 -0.000271537 0.000203727 0.000147852 17 1 0.000061055 0.000029204 -0.000134776 18 1 0.000218925 0.000025647 -0.000097860 19 1 -0.000443940 -0.000028144 0.000225412 20 1 0.000110188 -0.000759873 -0.000380845 21 1 -0.000191939 -0.000184640 0.000255710 22 1 -0.000114049 -0.000102979 0.000233665 23 1 0.000109269 -0.000127614 0.000009070 24 1 0.000178221 0.000002601 0.000120761 25 1 0.000181586 -0.000079206 -0.000288907 ------------------------------------------------------------------- Cartesian Forces: Max 0.004375257 RMS 0.001117576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003327178 RMS 0.000448536 Search for a saddle point. Step number 49 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03490 -0.00317 0.00211 0.00364 0.00849 Eigenvalues --- 0.01083 0.01215 0.01503 0.01791 0.01844 Eigenvalues --- 0.02368 0.02525 0.03012 0.03312 0.03612 Eigenvalues --- 0.03680 0.03708 0.03791 0.03838 0.03957 Eigenvalues --- 0.04055 0.04092 0.04273 0.04342 0.04620 Eigenvalues --- 0.05102 0.05288 0.05498 0.06466 0.06739 Eigenvalues --- 0.07172 0.07407 0.07620 0.08520 0.08604 Eigenvalues --- 0.09624 0.09710 0.11570 0.11767 0.12642 Eigenvalues --- 0.14313 0.16506 0.16803 0.24551 0.28299 Eigenvalues --- 0.28396 0.30889 0.34203 0.35676 0.36291 Eigenvalues --- 0.37510 0.37703 0.37799 0.38072 0.38110 Eigenvalues --- 0.38346 0.38954 0.39385 0.40455 0.42778 Eigenvalues --- 0.43151 0.44850 0.45134 0.49749 0.50786 Eigenvalues --- 0.69469 0.95887 1.29209 1.31045 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D53 D9 1 0.60860 0.58301 0.13607 0.13015 0.12432 D78 D54 A15 D27 D3 1 0.12062 0.11898 -0.11804 -0.11325 0.10924 RFO step: Lambda0=2.237808747D-09 Lambda=-3.48072369D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07439549 RMS(Int)= 0.00300235 Iteration 2 RMS(Cart)= 0.00373948 RMS(Int)= 0.00063200 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00063196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72399 0.00026 0.00000 0.00351 0.00357 2.72756 R2 2.98522 -0.00028 0.00000 0.00543 0.00601 2.99123 R3 2.12662 0.00010 0.00000 -0.00036 -0.00036 2.12626 R4 2.11424 0.00012 0.00000 0.00325 0.00325 2.11749 R5 2.72112 -0.00023 0.00000 -0.00332 -0.00339 2.71774 R6 3.02442 -0.00333 0.00000 -0.02078 -0.02128 3.00315 R7 2.11324 -0.00014 0.00000 0.00367 0.00367 2.11692 R8 2.12479 0.00002 0.00000 0.00046 0.00046 2.12525 R9 4.97733 0.00043 0.00000 0.09845 0.09853 5.07586 R10 2.71492 0.00114 0.00000 0.01467 0.01434 2.72927 R11 2.73433 -0.00241 0.00000 -0.03071 -0.03033 2.70399 R12 2.07131 -0.00007 0.00000 -0.00137 -0.00137 2.06994 R13 5.06475 -0.00042 0.00000 -0.03478 -0.03488 5.02987 R14 2.06900 0.00031 0.00000 0.00377 0.00377 2.07277 R15 2.56637 0.00076 0.00000 0.01359 0.01388 2.58024 R16 2.82857 -0.00264 0.00000 -0.03141 -0.03126 2.79730 R17 2.05906 -0.00001 0.00000 -0.00041 -0.00041 2.05865 R18 2.82080 -0.00087 0.00000 -0.00846 -0.00839 2.81241 R19 2.05914 -0.00005 0.00000 -0.00037 -0.00037 2.05878 R20 2.12510 -0.00006 0.00000 0.00009 0.00009 2.12519 R21 2.11371 -0.00005 0.00000 -0.00064 -0.00064 2.11307 R22 2.11898 -0.00010 0.00000 -0.00200 -0.00200 2.11698 R23 2.12538 -0.00004 0.00000 0.00254 0.00254 2.12791 R24 2.66419 -0.00005 0.00000 0.00029 0.00003 2.66422 R25 2.30334 -0.00082 0.00000 0.00005 0.00005 2.30339 R26 2.66394 0.00008 0.00000 0.00433 0.00401 2.66796 R27 2.30315 -0.00034 0.00000 -0.00019 -0.00019 2.30296 A1 1.95141 -0.00030 0.00000 0.01406 0.01057 1.96197 A2 1.92421 0.00015 0.00000 0.01054 0.01113 1.93534 A3 1.96520 0.00003 0.00000 -0.01675 -0.01551 1.94969 A4 1.82633 -0.00007 0.00000 -0.00449 -0.00342 1.82291 A5 1.90225 0.00025 0.00000 0.00304 0.00411 1.90636 A6 1.88835 -0.00005 0.00000 -0.00603 -0.00653 1.88182 A7 1.94950 0.00076 0.00000 0.01909 0.01852 1.96802 A8 1.96457 -0.00038 0.00000 -0.02536 -0.02519 1.93939 A9 1.93765 0.00000 0.00000 0.00852 0.00842 1.94606 A10 1.91422 -0.00023 0.00000 -0.00694 -0.00665 1.90757 A11 1.80432 -0.00034 0.00000 0.00659 0.00646 1.81079 A12 1.88600 0.00018 0.00000 0.00034 0.00031 1.88632 A13 1.69182 0.00001 0.00000 0.01791 0.01860 1.71042 A14 1.90271 0.00012 0.00000 0.00006 -0.00098 1.90173 A15 1.09611 0.00001 0.00000 -0.01644 -0.01602 1.08009 A16 2.08458 -0.00022 0.00000 -0.01259 -0.01303 2.07155 A17 2.11745 0.00018 0.00000 -0.00638 -0.00624 2.11120 A18 2.08095 0.00003 0.00000 0.01897 0.01926 2.10022 A19 2.06926 -0.00068 0.00000 0.01190 0.01133 2.08059 A20 1.96383 0.00002 0.00000 -0.03025 -0.03140 1.93243 A21 2.09563 0.00010 0.00000 -0.01312 -0.01253 2.08310 A22 1.64932 0.00031 0.00000 0.01232 0.01326 1.66258 A23 2.11755 0.00057 0.00000 0.00110 0.00107 2.11863 A24 1.06981 -0.00017 0.00000 0.01023 0.01040 1.08021 A25 1.83778 -0.00019 0.00000 -0.02008 -0.02139 1.81639 A26 1.59774 0.00016 0.00000 0.00013 0.00017 1.59792 A27 1.38479 0.00023 0.00000 0.02632 0.02678 1.41157 A28 1.88238 -0.00022 0.00000 -0.00627 -0.00660 1.87578 A29 2.26993 -0.00050 0.00000 -0.03966 -0.03907 2.23086 A30 2.12682 0.00071 0.00000 0.04574 0.04550 2.17232 A31 1.80495 -0.00016 0.00000 0.02016 0.01842 1.82336 A32 1.65700 0.00002 0.00000 -0.07081 -0.07005 1.58694 A33 1.36540 0.00010 0.00000 0.04018 0.04015 1.40555 A34 1.88262 0.00010 0.00000 0.00225 0.00207 1.88470 A35 2.25679 0.00008 0.00000 0.01225 0.01201 2.26880 A36 2.13983 -0.00018 0.00000 -0.01454 -0.01411 2.12572 A37 1.95798 0.00005 0.00000 -0.00668 -0.00747 1.95051 A38 1.80806 -0.00003 0.00000 0.00814 0.00839 1.81645 A39 1.90176 -0.00013 0.00000 0.00185 0.00206 1.90381 A40 1.93819 -0.00012 0.00000 -0.01066 -0.01048 1.92770 A41 1.96158 0.00015 0.00000 0.00509 0.00536 1.96694 A42 1.88895 0.00006 0.00000 0.00280 0.00267 1.89162 A43 1.96331 0.00036 0.00000 0.00502 0.00189 1.96520 A44 1.91805 -0.00003 0.00000 -0.01144 -0.01038 1.90766 A45 1.81740 -0.00018 0.00000 -0.00181 -0.00098 1.81642 A46 1.93999 -0.00007 0.00000 0.01828 0.01905 1.95904 A47 1.93939 -0.00020 0.00000 -0.01526 -0.01429 1.92511 A48 1.88037 0.00010 0.00000 0.00356 0.00313 1.88350 A49 1.88934 0.00078 0.00000 0.01456 0.01489 1.90422 A50 2.35547 -0.00050 0.00000 -0.00988 -0.01006 2.34541 A51 2.03836 -0.00028 0.00000 -0.00464 -0.00481 2.03355 A52 1.87759 -0.00042 0.00000 -0.00847 -0.00863 1.86896 A53 1.89266 -0.00023 0.00000 -0.00169 -0.00154 1.89111 A54 2.35111 0.00053 0.00000 0.01279 0.01261 2.36372 A55 2.03937 -0.00030 0.00000 -0.01090 -0.01107 2.02830 D1 0.91732 -0.00028 0.00000 -0.11098 -0.11096 0.80636 D2 -0.98170 -0.00027 0.00000 -0.11273 -0.11243 -1.09413 D3 -2.18343 -0.00010 0.00000 -0.10794 -0.10766 -2.29109 D4 -1.10661 -0.00010 0.00000 -0.12052 -0.12034 -1.22695 D5 -3.00562 -0.00010 0.00000 -0.12227 -0.12181 -3.12743 D6 2.07583 0.00008 0.00000 -0.11748 -0.11704 1.95879 D7 3.06591 -0.00015 0.00000 -0.10887 -0.10925 2.95665 D8 1.16689 -0.00015 0.00000 -0.11062 -0.11073 1.05616 D9 -0.03484 0.00002 0.00000 -0.10583 -0.10596 -0.14080 D10 -0.18513 0.00002 0.00000 0.13742 0.13786 -0.04727 D11 1.98633 0.00017 0.00000 0.15625 0.15620 2.14254 D12 -2.28687 0.00018 0.00000 0.15430 0.15469 -2.13218 D13 1.89755 -0.00001 0.00000 0.15470 0.15476 2.05231 D14 -2.21418 0.00014 0.00000 0.17353 0.17310 -2.04107 D15 -0.20419 0.00015 0.00000 0.17157 0.17160 -0.03260 D16 -2.36901 0.00000 0.00000 0.14686 0.14738 -2.22164 D17 -0.19755 0.00016 0.00000 0.16569 0.16572 -0.03183 D18 1.81243 0.00017 0.00000 0.16374 0.16421 1.97664 D19 -0.75208 0.00013 0.00000 0.02233 0.02272 -0.72936 D20 1.31963 0.00010 0.00000 -0.00126 -0.00188 1.31776 D21 2.34813 -0.00006 0.00000 0.01891 0.01903 2.36716 D22 -2.91454 0.00014 0.00000 0.03608 0.03658 -2.87796 D23 -0.84283 0.00010 0.00000 0.01249 0.01199 -0.83084 D24 0.18567 -0.00005 0.00000 0.03266 0.03289 0.21856 D25 1.25184 0.00018 0.00000 0.04732 0.04777 1.29960 D26 -2.95963 0.00015 0.00000 0.02373 0.02317 -2.93646 D27 -1.93114 -0.00001 0.00000 0.04390 0.04408 -1.88706 D28 -0.12038 0.00017 0.00000 0.02702 0.02710 -0.09328 D29 1.97134 0.00004 0.00000 0.01581 0.01583 1.98717 D30 -2.30387 0.00004 0.00000 0.02381 0.02395 -2.27991 D31 2.07017 0.00006 0.00000 0.00278 0.00277 2.07294 D32 -2.12129 -0.00007 0.00000 -0.00843 -0.00850 -2.12980 D33 -0.11332 -0.00007 0.00000 -0.00044 -0.00038 -0.11369 D34 -2.20493 0.00000 0.00000 0.00353 0.00351 -2.20142 D35 -0.11321 -0.00014 0.00000 -0.00769 -0.00776 -0.12097 D36 1.89477 -0.00014 0.00000 0.00031 0.00036 1.89513 D37 1.19551 -0.00045 0.00000 -0.07858 -0.07767 1.11784 D38 3.09765 -0.00065 0.00000 -0.08755 -0.08699 3.01065 D39 -1.05354 0.00002 0.00000 -0.04314 -0.04290 -1.09644 D40 -0.97645 -0.00026 0.00000 -0.07342 -0.07198 -1.04844 D41 0.92569 -0.00046 0.00000 -0.08239 -0.08131 0.84438 D42 3.05768 0.00022 0.00000 -0.03798 -0.03721 3.02047 D43 -2.96269 -0.00025 0.00000 -0.09244 -0.09207 -3.05476 D44 -1.06055 -0.00045 0.00000 -0.10141 -0.10139 -1.16194 D45 1.07144 0.00023 0.00000 -0.05700 -0.05729 1.01415 D46 -1.18883 0.00000 0.00000 0.00707 0.00782 -1.18101 D47 3.08026 0.00008 0.00000 0.00784 0.00855 3.08882 D48 0.96137 -0.00002 0.00000 0.00830 0.00889 0.97027 D49 0.84376 0.00006 0.00000 0.01428 0.01386 0.85762 D50 -1.17033 0.00014 0.00000 0.01505 0.01460 -1.15574 D51 2.99396 0.00004 0.00000 0.01551 0.01494 3.00890 D52 -2.27603 0.00001 0.00000 0.01422 0.01424 -2.26179 D53 1.99306 0.00009 0.00000 0.01499 0.01497 2.00804 D54 -0.12583 -0.00001 0.00000 0.01545 0.01531 -0.11051 D55 1.23512 0.00012 0.00000 -0.08434 -0.08427 1.15085 D56 -0.92420 -0.00006 0.00000 -0.08687 -0.08657 -1.01076 D57 -3.01817 -0.00001 0.00000 -0.09338 -0.09356 -3.11173 D58 -0.68381 0.00015 0.00000 -0.10017 -0.09989 -0.78370 D59 -2.84312 -0.00003 0.00000 -0.10270 -0.10219 -2.94531 D60 1.34609 0.00002 0.00000 -0.10921 -0.10918 1.23691 D61 2.43644 0.00020 0.00000 -0.10042 -0.10058 2.33586 D62 0.27713 0.00002 0.00000 -0.10295 -0.10288 0.17425 D63 -1.81685 0.00007 0.00000 -0.10946 -0.10987 -1.92672 D64 1.06647 -0.00017 0.00000 -0.04654 -0.04865 1.01782 D65 -0.84826 -0.00025 0.00000 -0.03233 -0.03371 -0.88197 D66 -2.98290 -0.00006 0.00000 -0.02987 -0.03028 -3.01318 D67 -1.08880 0.00042 0.00000 -0.05577 -0.05707 -1.14587 D68 -3.00353 0.00034 0.00000 -0.04156 -0.04214 -3.04567 D69 1.14502 0.00053 0.00000 -0.03909 -0.03870 1.10631 D70 3.03941 -0.00010 0.00000 -0.04688 -0.04787 2.99154 D71 1.12468 -0.00018 0.00000 -0.03266 -0.03293 1.09175 D72 -1.00996 0.00001 0.00000 -0.03020 -0.02950 -1.03946 D73 -0.06042 0.00001 0.00000 0.06827 0.06797 0.00756 D74 1.68109 -0.00001 0.00000 -0.00096 -0.00125 1.67984 D75 -1.55543 -0.00001 0.00000 -0.00249 -0.00256 -1.55799 D76 -1.74892 -0.00003 0.00000 0.07726 0.07725 -1.67167 D77 -0.00741 -0.00004 0.00000 0.00802 0.00803 0.00062 D78 3.03925 -0.00004 0.00000 0.00650 0.00672 3.04597 D79 1.48985 0.00003 0.00000 0.07637 0.07614 1.56599 D80 -3.05183 0.00002 0.00000 0.00714 0.00691 -3.04491 D81 -0.00516 0.00002 0.00000 0.00561 0.00560 0.00044 D82 -1.86484 0.00022 0.00000 0.02478 0.02600 -1.83883 D83 1.26987 0.00026 0.00000 0.03389 0.03485 1.30472 D84 -0.00405 0.00004 0.00000 0.00280 0.00269 -0.00136 D85 3.13067 0.00009 0.00000 0.01191 0.01153 -3.14099 D86 3.05000 -0.00008 0.00000 -0.00183 -0.00180 3.04820 D87 -0.09848 -0.00004 0.00000 0.00729 0.00705 -0.09143 D88 1.86338 -0.00014 0.00000 -0.01997 -0.02094 1.84244 D89 -1.26648 -0.00030 0.00000 -0.04294 -0.04385 -1.31033 D90 0.01656 0.00001 0.00000 -0.01641 -0.01624 0.00032 D91 -3.11331 -0.00015 0.00000 -0.03938 -0.03914 3.13074 D92 -3.03786 0.00000 0.00000 -0.01670 -0.01669 -3.05455 D93 0.11546 -0.00017 0.00000 -0.03967 -0.03959 0.07587 D94 0.01436 -0.00004 0.00000 -0.01307 -0.01282 0.00154 D95 -3.12178 -0.00007 0.00000 -0.02026 -0.01984 3.14156 D96 -0.01883 0.00002 0.00000 0.01804 0.01767 -0.00116 D97 3.11342 0.00016 0.00000 0.03650 0.03576 -3.13401 Item Value Threshold Converged? Maximum Force 0.003327 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.353516 0.001800 NO RMS Displacement 0.074285 0.001200 NO Predicted change in Energy=-1.739606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.257964 -0.475843 2.246344 2 6 0 3.208493 -0.931104 -0.004616 3 6 0 2.493982 1.400987 0.598481 4 6 0 2.247746 -1.237952 1.020629 5 6 0 0.224188 0.718608 -0.665301 6 6 0 0.116282 -0.625595 -0.451268 7 6 0 3.412296 0.631754 -0.208291 8 6 0 2.366684 1.081958 1.987533 9 6 0 -0.598681 1.399382 0.359702 10 8 0 -1.200122 0.429438 1.187434 11 6 0 -0.780898 -0.834223 0.717693 12 8 0 -1.215306 -1.802472 1.316820 13 8 0 -0.848397 2.564428 0.616666 14 1 0 3.165686 -0.721764 2.864057 15 1 0 1.351362 -0.683691 2.871203 16 1 0 2.919170 -1.397076 -0.981378 17 1 0 4.234844 -1.301216 0.268182 18 1 0 1.888886 2.200054 0.156695 19 1 0 1.482202 -2.009609 0.873668 20 1 0 0.732273 1.225880 -1.484630 21 1 0 0.502851 -1.460707 -1.034423 22 1 0 4.472136 0.814492 0.120461 23 1 0 3.334699 0.871590 -1.297697 24 1 0 1.493437 1.598126 2.462919 25 1 0 3.295699 1.388028 2.545410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485476 0.000000 3 C 2.508714 2.512549 0.000000 4 C 1.443361 1.438165 2.683811 0.000000 5 C 3.747083 3.473346 2.686029 3.281048 0.000000 6 C 3.447657 3.139205 3.295825 2.661692 1.365406 7 C 2.929930 1.589196 1.444265 2.522345 3.221869 8 C 1.582892 2.954610 1.430891 2.516154 3.429262 9 C 3.903371 4.478668 3.101868 3.936306 1.480269 10 O 3.728161 4.765286 3.864865 3.833511 2.354762 11 C 3.420510 4.055411 3.966764 3.070416 2.309579 12 O 3.832436 4.698455 4.953482 3.521242 3.515223 13 O 4.642044 5.391019 3.539127 4.920100 2.490166 14 H 1.125169 2.876620 3.176490 2.123038 4.814919 15 H 1.120525 3.432271 3.288879 2.129632 3.967849 16 H 3.421119 1.120224 3.241280 2.117584 3.440779 17 H 2.915891 1.124632 3.231346 2.125733 4.586550 18 H 3.415153 3.401696 1.095364 3.563011 2.375201 19 H 2.199656 2.216898 3.568136 1.096863 3.375529 20 H 4.375359 3.602040 2.733795 3.826677 1.089393 21 H 3.848871 2.943040 3.849711 2.705091 2.227851 22 H 3.329700 2.158598 2.117917 3.157648 4.321074 23 H 3.941467 2.222093 2.140691 3.317571 3.177831 24 H 2.220981 3.927742 2.125108 3.269943 3.488596 25 H 2.154147 3.447986 2.105576 3.212310 4.493436 6 7 8 9 10 6 C 0.000000 7 C 3.536054 0.000000 8 C 3.731996 2.473385 0.000000 9 C 2.295511 4.123082 3.397643 0.000000 10 O 2.351883 4.823213 3.713226 1.409844 0.000000 11 C 1.488263 4.537556 3.897629 2.269439 1.411823 12 O 2.506851 5.446662 4.647628 3.398260 2.235709 13 O 3.499618 4.750714 3.796542 1.218901 2.237782 14 H 4.505496 3.366326 2.158729 4.994147 4.816286 15 H 3.545082 3.932064 2.220195 3.801249 3.253338 16 H 2.955061 2.226429 3.907081 4.689771 5.000847 17 H 4.235165 2.154062 3.482199 5.537560 5.777460 18 H 3.390580 2.216655 2.197816 2.621122 3.706680 19 H 2.353017 3.445678 3.403056 4.026842 3.638992 20 H 2.207995 3.027301 3.840304 2.281031 3.392403 21 H 1.089458 3.677738 4.367063 3.367056 3.377783 22 H 4.623223 1.124603 2.826734 5.110041 5.784566 23 H 3.649139 1.118190 3.431333 4.300815 5.189988 24 H 3.915862 3.428011 1.120259 2.973210 3.201243 25 H 4.810763 2.858044 1.126044 4.465831 4.793266 11 12 13 14 15 11 C 0.000000 12 O 1.218675 0.000000 13 O 3.400822 4.437866 0.000000 14 H 4.493890 4.770216 5.653554 0.000000 15 H 3.034271 3.202431 4.524616 1.814737 0.000000 16 H 4.110250 4.747626 5.695772 3.912057 4.220109 17 H 5.057451 5.572705 6.395622 2.866607 3.933386 18 H 4.080356 5.196356 2.799475 4.182947 3.996682 19 H 2.554894 2.741503 5.139996 2.907630 2.401109 20 H 3.374010 4.562029 2.950537 5.350318 4.796146 21 H 2.260621 2.932100 4.555620 4.778585 4.071565 22 H 5.537989 6.373914 5.622861 3.405028 4.421579 23 H 4.889758 5.889725 4.901915 4.459545 4.871576 24 H 3.759619 4.496099 3.134736 2.887770 2.322406 25 H 4.989749 5.660203 4.719905 2.137676 2.859826 16 17 18 19 20 16 H 0.000000 17 H 1.817026 0.000000 18 H 3.911015 4.216021 0.000000 19 H 2.425133 2.906109 4.289604 0.000000 20 H 3.451911 4.661177 2.231752 4.073372 0.000000 21 H 2.417739 3.956007 4.091580 2.213873 2.733692 22 H 2.918353 2.134092 2.931599 4.181217 4.090493 23 H 2.327997 2.825478 2.443449 4.055599 2.633075 24 H 4.781959 4.553940 2.416064 3.942284 4.037460 25 H 4.509635 3.646888 2.888679 4.198503 4.778982 21 22 23 24 25 21 H 0.000000 22 H 4.718635 0.000000 23 H 3.678082 1.818845 0.000000 24 H 4.750697 3.869604 4.249745 0.000000 25 H 5.360083 2.755598 3.877847 1.816341 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.336415 0.782622 1.460921 2 6 0 -2.323009 0.821839 -0.820018 3 6 0 -1.435732 -1.333766 0.117536 4 6 0 -1.385543 1.349522 0.134459 5 6 0 0.774301 -0.685819 -1.264733 6 6 0 0.782393 0.679541 -1.256865 7 6 0 -2.410447 -0.764529 -0.783464 8 6 0 -1.329528 -0.800129 1.440941 9 6 0 1.647725 -1.141874 -0.160043 10 8 0 2.177139 -0.016639 0.504206 11 6 0 1.664082 1.127453 -0.144694 12 8 0 2.026561 2.204261 0.296059 13 8 0 1.983952 -2.233298 0.265947 14 1 0 -2.258583 1.051916 2.046662 15 1 0 -0.446442 1.148268 2.035227 16 1 0 -2.071245 1.154837 -1.859551 17 1 0 -3.373455 1.152779 -0.592338 18 1 0 -0.773833 -2.143936 -0.207021 19 1 0 -0.679829 2.144069 -0.137153 20 1 0 0.303592 -1.346845 -1.991543 21 1 0 0.333530 1.386423 -1.953829 22 1 0 -3.453051 -0.972595 -0.416834 23 1 0 -2.317569 -1.159838 -1.825315 24 1 0 -0.419290 -1.173247 1.976880 25 1 0 -2.232005 -1.085590 2.050877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1499484 0.7254933 0.5952097 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.9085132307 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.015537 -0.002467 0.010604 Ang= -2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.637654866330E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9999 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 -0.000403359 -0.002103512 -0.000373614 2 6 0.001210001 0.000836924 -0.003599926 3 6 0.002645846 0.001112356 -0.012056204 4 6 -0.001758749 0.001762781 0.003988573 5 6 0.003858687 -0.013736105 -0.003841763 6 6 0.001877760 0.002872319 -0.001638184 7 6 -0.002520926 -0.000892951 0.002380054 8 6 -0.000627441 -0.001702927 0.009339892 9 6 -0.003501773 0.007135884 0.003918838 10 8 0.001148456 -0.000519348 -0.001379359 11 6 -0.003270279 0.001129540 0.002332994 12 8 0.000691024 -0.001377014 -0.000041897 13 8 -0.000630989 0.002118781 0.001040915 14 1 0.000106650 0.000244483 -0.000581837 15 1 0.000132082 0.000150729 0.000024208 16 1 0.001235110 -0.000307383 -0.000440428 17 1 -0.000240656 -0.000108382 0.000369326 18 1 -0.000855037 -0.000290815 -0.000324321 19 1 0.000775982 0.000295438 -0.000381962 20 1 -0.000239302 0.002287770 0.001232198 21 1 0.000706562 0.000708623 -0.000705744 22 1 0.000161449 0.000154107 -0.000340358 23 1 -0.000213261 0.000320631 0.000282414 24 1 -0.000269400 0.000174289 0.000018879 25 1 -0.000018436 -0.000266218 0.000777303 ------------------------------------------------------------------- Cartesian Forces: Max 0.013736105 RMS 0.002951120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009282613 RMS 0.001208034 Search for a saddle point. Step number 50 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 47 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03567 -0.00278 0.00181 0.00271 0.00846 Eigenvalues --- 0.00954 0.01172 0.01468 0.01794 0.01822 Eigenvalues --- 0.02340 0.02538 0.02995 0.03405 0.03521 Eigenvalues --- 0.03682 0.03716 0.03800 0.03849 0.03966 Eigenvalues --- 0.04076 0.04171 0.04302 0.04380 0.04671 Eigenvalues --- 0.05108 0.05281 0.05491 0.06457 0.06738 Eigenvalues --- 0.07181 0.07402 0.07619 0.08524 0.08618 Eigenvalues --- 0.09636 0.09709 0.11577 0.11791 0.12771 Eigenvalues --- 0.14388 0.16567 0.16858 0.24664 0.28404 Eigenvalues --- 0.28545 0.31233 0.34442 0.35703 0.36422 Eigenvalues --- 0.37512 0.37703 0.37800 0.38072 0.38114 Eigenvalues --- 0.38345 0.38962 0.39406 0.40454 0.42799 Eigenvalues --- 0.43269 0.44932 0.45173 0.49843 0.50729 Eigenvalues --- 0.69525 0.94954 1.29213 1.31050 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D54 D6 1 -0.59165 -0.57790 -0.15584 -0.14094 -0.13704 A15 D63 D52 D9 D27 1 0.12879 0.12435 -0.12357 -0.12128 0.11568 RFO step: Lambda0=1.054008818D-05 Lambda=-3.25156642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06780291 RMS(Int)= 0.00257245 Iteration 2 RMS(Cart)= 0.00314013 RMS(Int)= 0.00062882 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00062880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72756 -0.00093 0.00000 -0.00784 -0.00786 2.71969 R2 2.99123 -0.00037 0.00000 -0.00215 -0.00218 2.98905 R3 2.12626 -0.00029 0.00000 0.00036 0.00036 2.12662 R4 2.11749 -0.00012 0.00000 0.00082 0.00082 2.11830 R5 2.71774 0.00304 0.00000 0.00821 0.00864 2.72638 R6 3.00315 -0.00125 0.00000 -0.02956 -0.02888 2.97426 R7 2.11692 0.00019 0.00000 0.00047 0.00047 2.11738 R8 2.12525 -0.00009 0.00000 0.00228 0.00228 2.12752 R9 5.07586 -0.00136 0.00000 0.00334 0.00316 5.07902 R10 2.72927 -0.00248 0.00000 -0.01465 -0.01457 2.71470 R11 2.70399 0.00928 0.00000 0.04238 0.04237 2.74637 R12 2.06994 0.00039 0.00000 0.00132 0.00132 2.07126 R13 5.02987 0.00051 0.00000 0.12689 0.12674 5.15661 R14 2.07277 -0.00070 0.00000 -0.00185 -0.00185 2.07092 R15 2.58024 -0.00391 0.00000 -0.02328 -0.02420 2.55605 R16 2.79730 0.00815 0.00000 0.04088 0.04079 2.83810 R17 2.05865 0.00003 0.00000 0.00007 0.00007 2.05872 R18 2.81241 0.00266 0.00000 0.01420 0.01409 2.82650 R19 2.05878 0.00009 0.00000 0.00054 0.00054 2.05932 R20 2.12519 0.00008 0.00000 0.00189 0.00189 2.12709 R21 2.11307 -0.00019 0.00000 0.00478 0.00478 2.11785 R22 2.11698 0.00030 0.00000 -0.00062 -0.00062 2.11636 R23 2.12791 0.00030 0.00000 -0.00068 -0.00068 2.12724 R24 2.66422 0.00025 0.00000 -0.00100 -0.00075 2.66347 R25 2.30339 0.00237 0.00000 -0.00081 -0.00081 2.30258 R26 2.66796 0.00075 0.00000 -0.00582 -0.00557 2.66239 R27 2.30296 0.00083 0.00000 -0.00010 -0.00010 2.30286 A1 1.96197 0.00044 0.00000 -0.00320 -0.00431 1.95766 A2 1.93534 -0.00011 0.00000 -0.00271 -0.00230 1.93304 A3 1.94969 -0.00010 0.00000 0.00235 0.00250 1.95219 A4 1.82291 -0.00028 0.00000 -0.00552 -0.00525 1.81767 A5 1.90636 -0.00017 0.00000 0.00670 0.00711 1.91347 A6 1.88182 0.00021 0.00000 0.00220 0.00205 1.88387 A7 1.96802 -0.00081 0.00000 -0.00095 -0.00335 1.96467 A8 1.93939 0.00109 0.00000 0.01595 0.01658 1.95597 A9 1.94606 -0.00041 0.00000 -0.01978 -0.01907 1.92699 A10 1.90757 -0.00033 0.00000 -0.00294 -0.00196 1.90561 A11 1.81079 0.00083 0.00000 0.01679 0.01729 1.82808 A12 1.88632 -0.00040 0.00000 -0.00974 -0.01005 1.87627 A13 1.71042 0.00029 0.00000 -0.00616 -0.00631 1.70411 A14 1.90173 -0.00046 0.00000 -0.00501 -0.00457 1.89716 A15 1.08009 -0.00010 0.00000 0.00475 0.00487 1.08496 A16 2.07155 -0.00005 0.00000 0.01363 0.01253 2.08408 A17 2.11120 0.00006 0.00000 0.00305 0.00400 2.11520 A18 2.10022 -0.00002 0.00000 -0.01674 -0.01659 2.08363 A19 2.08059 0.00118 0.00000 0.00633 0.00576 2.08636 A20 1.93243 0.00035 0.00000 -0.02633 -0.02574 1.90669 A21 2.08310 -0.00036 0.00000 0.00694 0.00648 2.08958 A22 1.66258 -0.00083 0.00000 0.01028 0.00960 1.67218 A23 2.11863 -0.00082 0.00000 -0.01466 -0.01421 2.10441 A24 1.08021 0.00028 0.00000 -0.01970 -0.01939 1.06082 A25 1.81639 0.00022 0.00000 -0.00449 -0.00559 1.81079 A26 1.59792 -0.00020 0.00000 0.02585 0.02615 1.62406 A27 1.41157 -0.00069 0.00000 -0.05327 -0.05132 1.36026 A28 1.87578 0.00139 0.00000 0.01368 0.01407 1.88985 A29 2.23086 0.00069 0.00000 0.05027 0.04872 2.27958 A30 2.17232 -0.00204 0.00000 -0.06100 -0.06036 2.11196 A31 1.82336 0.00052 0.00000 0.00248 0.00081 1.82417 A32 1.58694 -0.00016 0.00000 -0.02758 -0.02665 1.56029 A33 1.40555 -0.00007 0.00000 -0.01474 -0.01421 1.39134 A34 1.88470 0.00004 0.00000 -0.00405 -0.00414 1.88056 A35 2.26880 -0.00080 0.00000 -0.01279 -0.01342 2.25538 A36 2.12572 0.00074 0.00000 0.02096 0.02064 2.14636 A37 1.95051 0.00100 0.00000 0.01958 0.01667 1.96718 A38 1.81645 -0.00015 0.00000 0.01170 0.01213 1.82858 A39 1.90381 -0.00017 0.00000 0.00185 0.00315 1.90697 A40 1.92770 -0.00008 0.00000 0.00522 0.00546 1.93317 A41 1.96694 -0.00066 0.00000 -0.02441 -0.02351 1.94342 A42 1.89162 0.00008 0.00000 -0.01191 -0.01240 1.87922 A43 1.96520 -0.00175 0.00000 0.00055 -0.00053 1.96467 A44 1.90766 0.00056 0.00000 0.00134 0.00151 1.90918 A45 1.81642 0.00023 0.00000 0.00174 0.00224 1.81866 A46 1.95904 0.00048 0.00000 -0.00720 -0.00670 1.95234 A47 1.92511 0.00086 0.00000 0.00312 0.00320 1.92830 A48 1.88350 -0.00035 0.00000 0.00121 0.00105 1.88455 A49 1.90422 -0.00302 0.00000 -0.02453 -0.02490 1.87932 A50 2.34541 0.00213 0.00000 0.02159 0.02167 2.36708 A51 2.03355 0.00089 0.00000 0.00290 0.00299 2.03653 A52 1.86896 0.00149 0.00000 0.01549 0.01549 1.88445 A53 1.89111 0.00011 0.00000 -0.00056 -0.00092 1.89020 A54 2.36372 -0.00144 0.00000 -0.00707 -0.00689 2.35683 A55 2.02830 0.00134 0.00000 0.00763 0.00781 2.03612 D1 0.80636 0.00002 0.00000 -0.03100 -0.03149 0.77487 D2 -1.09413 0.00014 0.00000 -0.02902 -0.02864 -1.12277 D3 -2.29109 -0.00029 0.00000 0.00458 0.00475 -2.28634 D4 -1.22695 0.00016 0.00000 -0.02030 -0.02076 -1.24770 D5 -3.12743 0.00028 0.00000 -0.01832 -0.01791 3.13784 D6 1.95879 -0.00014 0.00000 0.01528 0.01548 1.97427 D7 2.95665 0.00004 0.00000 -0.02282 -0.02347 2.93318 D8 1.05616 0.00016 0.00000 -0.02084 -0.02062 1.03554 D9 -0.14080 -0.00026 0.00000 0.01276 0.01276 -0.12804 D10 -0.04727 0.00004 0.00000 0.06591 0.06557 0.01830 D11 2.14254 -0.00019 0.00000 0.05793 0.05760 2.20014 D12 -2.13218 -0.00022 0.00000 0.06079 0.06061 -2.07157 D13 2.05231 -0.00004 0.00000 0.05744 0.05725 2.10956 D14 -2.04107 -0.00026 0.00000 0.04946 0.04928 -1.99179 D15 -0.03260 -0.00029 0.00000 0.05232 0.05229 0.01969 D16 -2.22164 -0.00001 0.00000 0.06017 0.06012 -2.16152 D17 -0.03183 -0.00023 0.00000 0.05220 0.05215 0.02032 D18 1.97664 -0.00027 0.00000 0.05505 0.05516 2.03180 D19 -0.72936 -0.00075 0.00000 -0.07897 -0.07857 -0.80793 D20 1.31776 -0.00042 0.00000 -0.10142 -0.10100 1.21675 D21 2.36716 -0.00042 0.00000 -0.11472 -0.11457 2.25259 D22 -2.87796 -0.00054 0.00000 -0.08643 -0.08607 -2.96403 D23 -0.83084 -0.00022 0.00000 -0.10888 -0.10851 -0.93935 D24 0.21856 -0.00022 0.00000 -0.12218 -0.12208 0.09648 D25 1.29960 -0.00050 0.00000 -0.07148 -0.07150 1.22811 D26 -2.93646 -0.00017 0.00000 -0.09393 -0.09393 -3.03040 D27 -1.88706 -0.00017 0.00000 -0.10723 -0.10750 -1.99456 D28 -0.09328 -0.00049 0.00000 0.12622 0.12637 0.03309 D29 1.98717 -0.00016 0.00000 0.14942 0.14931 2.13648 D30 -2.27991 -0.00022 0.00000 0.14246 0.14260 -2.13731 D31 2.07294 0.00010 0.00000 0.14401 0.14401 2.21695 D32 -2.12980 0.00043 0.00000 0.16721 0.16695 -1.96285 D33 -0.11369 0.00037 0.00000 0.16025 0.16025 0.04655 D34 -2.20142 -0.00008 0.00000 0.13999 0.14031 -2.06111 D35 -0.12097 0.00025 0.00000 0.16319 0.16325 0.04228 D36 1.89513 0.00019 0.00000 0.15623 0.15655 2.05168 D37 1.11784 -0.00021 0.00000 -0.06353 -0.06491 1.05292 D38 3.01065 0.00119 0.00000 -0.04278 -0.04381 2.96685 D39 -1.09644 -0.00079 0.00000 -0.10515 -0.10679 -1.20323 D40 -1.04844 -0.00012 0.00000 -0.07379 -0.07404 -1.12247 D41 0.84438 0.00129 0.00000 -0.05305 -0.05293 0.79145 D42 3.02047 -0.00070 0.00000 -0.11541 -0.11591 2.90456 D43 -3.05476 -0.00028 0.00000 -0.05746 -0.05773 -3.11249 D44 -1.16194 0.00112 0.00000 -0.03671 -0.03663 -1.19857 D45 1.01415 -0.00086 0.00000 -0.09908 -0.09961 0.91454 D46 -1.18101 0.00030 0.00000 -0.09698 -0.09729 -1.27830 D47 3.08882 -0.00007 0.00000 -0.12641 -0.12623 2.96258 D48 0.97027 0.00034 0.00000 -0.09795 -0.09833 0.87193 D49 0.85762 -0.00007 0.00000 -0.10139 -0.10181 0.75581 D50 -1.15574 -0.00045 0.00000 -0.13082 -0.13076 -1.28650 D51 3.00890 -0.00004 0.00000 -0.10236 -0.10286 2.90604 D52 -2.26179 0.00026 0.00000 -0.09835 -0.09852 -2.36031 D53 2.00804 -0.00011 0.00000 -0.12779 -0.12746 1.88057 D54 -0.11051 0.00030 0.00000 -0.09933 -0.09956 -0.21008 D55 1.15085 0.00001 0.00000 -0.00482 -0.00535 1.14550 D56 -1.01076 0.00024 0.00000 -0.00145 -0.00178 -1.01254 D57 -3.11173 -0.00023 0.00000 -0.00032 -0.00083 -3.11256 D58 -0.78370 -0.00001 0.00000 -0.00122 -0.00116 -0.78486 D59 -2.94531 0.00022 0.00000 0.00216 0.00240 -2.94290 D60 1.23691 -0.00025 0.00000 0.00328 0.00335 1.24026 D61 2.33586 -0.00034 0.00000 -0.00398 -0.00414 2.33172 D62 0.17425 -0.00011 0.00000 -0.00060 -0.00057 0.17368 D63 -1.92672 -0.00058 0.00000 0.00052 0.00038 -1.92634 D64 1.01782 0.00105 0.00000 -0.05215 -0.05194 0.96589 D65 -0.88197 0.00100 0.00000 -0.04054 -0.04043 -0.92240 D66 -3.01318 0.00021 0.00000 -0.06828 -0.06854 -3.08172 D67 -1.14587 0.00001 0.00000 -0.05499 -0.05392 -1.19980 D68 -3.04567 -0.00004 0.00000 -0.04338 -0.04241 -3.08808 D69 1.10631 -0.00083 0.00000 -0.07112 -0.07053 1.03579 D70 2.99154 0.00055 0.00000 -0.03674 -0.03628 2.95527 D71 1.09175 0.00049 0.00000 -0.02513 -0.02477 1.06698 D72 -1.03946 -0.00030 0.00000 -0.05287 -0.05288 -1.09234 D73 0.00756 0.00051 0.00000 0.06629 0.06580 0.07335 D74 1.67984 0.00053 0.00000 0.03589 0.03585 1.71569 D75 -1.55799 0.00037 0.00000 0.08705 0.08720 -1.47079 D76 -1.67167 0.00026 0.00000 0.03582 0.03521 -1.63645 D77 0.00062 0.00028 0.00000 0.00542 0.00527 0.00589 D78 3.04597 0.00011 0.00000 0.05658 0.05662 3.10259 D79 1.56599 -0.00004 0.00000 0.00630 0.00450 1.57049 D80 -3.04491 -0.00002 0.00000 -0.02411 -0.02544 -3.07035 D81 0.00044 -0.00018 0.00000 0.02706 0.02591 0.02635 D82 -1.83883 -0.00049 0.00000 0.00678 0.00716 -1.83167 D83 1.30472 -0.00049 0.00000 0.03016 0.03105 1.33577 D84 -0.00136 -0.00017 0.00000 0.01223 0.01211 0.01075 D85 -3.14099 -0.00017 0.00000 0.03561 0.03601 -3.10498 D86 3.04820 0.00029 0.00000 0.04797 0.04627 3.09447 D87 -0.09143 0.00030 0.00000 0.07136 0.07016 -0.02127 D88 1.84244 0.00020 0.00000 -0.02848 -0.02949 1.81295 D89 -1.31033 0.00050 0.00000 -0.02805 -0.02853 -1.33886 D90 0.00032 -0.00030 0.00000 -0.02125 -0.02103 -0.02071 D91 3.13074 0.00000 0.00000 -0.02082 -0.02007 3.11067 D92 -3.05455 -0.00005 0.00000 -0.06527 -0.06630 -3.12085 D93 0.07587 0.00025 0.00000 -0.06484 -0.06534 0.01053 D94 0.00154 -0.00002 0.00000 -0.02530 -0.02516 -0.02362 D95 3.14156 -0.00002 0.00000 -0.04395 -0.04383 3.09773 D96 -0.00116 0.00019 0.00000 0.02833 0.02844 0.02729 D97 -3.13401 -0.00003 0.00000 0.02809 0.02778 -3.10623 Item Value Threshold Converged? Maximum Force 0.009283 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.318625 0.001800 NO RMS Displacement 0.067627 0.001200 NO Predicted change in Energy=-2.160798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231694 -0.465131 2.262230 2 6 0 3.256672 -0.955971 0.046671 3 6 0 2.515968 1.382847 0.564421 4 6 0 2.262093 -1.242875 1.051657 5 6 0 0.201872 0.754103 -0.649410 6 6 0 0.110848 -0.586388 -0.493431 7 6 0 3.384449 0.583569 -0.254476 8 6 0 2.395424 1.082824 1.981312 9 6 0 -0.628321 1.409856 0.416582 10 8 0 -1.193816 0.389126 1.207069 11 6 0 -0.787448 -0.849712 0.673148 12 8 0 -1.221699 -1.849137 1.218689 13 8 0 -0.918645 2.555589 0.712688 14 1 0 3.107621 -0.719138 2.921524 15 1 0 1.293992 -0.644199 2.849764 16 1 0 3.057811 -1.503128 -0.910685 17 1 0 4.278283 -1.263272 0.406373 18 1 0 1.924520 2.199899 0.135507 19 1 0 1.485522 -1.994201 0.868867 20 1 0 0.705505 1.346653 -1.412359 21 1 0 0.548183 -1.381601 -1.096683 22 1 0 4.463711 0.827719 -0.048148 23 1 0 3.197281 0.763805 -1.344657 24 1 0 1.545875 1.638423 2.454412 25 1 0 3.340077 1.363810 2.525227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.490021 0.000000 3 C 2.525547 2.507344 0.000000 4 C 1.439200 1.442739 2.682586 0.000000 5 C 3.752913 3.569409 2.687703 3.335575 0.000000 6 C 3.479420 3.213178 3.283526 2.728760 1.352602 7 C 2.960140 1.573912 1.436558 2.510292 3.211519 8 C 1.581736 2.939603 1.453315 2.508169 3.440992 9 C 3.886089 4.563676 3.147879 3.974267 1.501856 10 O 3.684731 4.791935 3.893966 3.825035 2.351098 11 C 3.433410 4.093735 3.988571 3.097991 2.302202 12 O 3.863984 4.714571 4.984370 3.540094 3.506167 13 O 4.631465 5.496171 3.632337 4.965916 2.521155 14 H 1.125360 2.888440 3.213149 2.117929 4.833775 15 H 1.120958 3.436080 3.290126 2.128104 3.923288 16 H 3.439083 1.120472 3.286089 2.133467 3.649622 17 H 2.875719 1.125838 3.183187 2.117033 4.669219 18 H 3.423404 3.426665 1.096062 3.578544 2.382003 19 H 2.199156 2.211537 3.543862 1.095885 3.392063 20 H 4.372004 3.733536 2.680810 3.898717 1.089428 21 H 3.867354 2.970578 3.778045 2.751745 2.209347 22 H 3.462832 2.155802 2.115918 3.216217 4.304673 23 H 3.930938 2.212905 2.119429 3.262462 3.075051 24 H 2.220860 3.931274 2.139734 3.283682 3.496008 25 H 2.154694 3.395818 2.127035 3.182494 4.505374 6 7 8 9 10 6 C 0.000000 7 C 3.484590 0.000000 8 C 3.758978 2.495230 0.000000 9 C 2.315057 4.151554 3.420288 0.000000 10 O 2.354883 4.809827 3.736752 1.409447 0.000000 11 C 1.495721 4.507717 3.946729 2.279648 1.408874 12 O 2.510293 5.413398 4.718217 3.408300 2.238467 13 O 3.519460 4.831241 3.842070 1.218470 2.239127 14 H 4.545348 3.443930 2.153669 4.976406 4.761299 15 H 3.546848 3.938748 2.224853 3.719517 3.155217 16 H 3.114338 2.211698 3.935676 4.882078 5.112908 17 H 4.316867 2.155571 3.395550 5.587530 5.771950 18 H 3.383544 2.212691 2.208303 2.687037 3.761802 19 H 2.393224 3.393040 3.396106 4.032431 3.601872 20 H 2.221417 3.016575 3.800320 2.264534 3.374267 21 H 1.089743 3.551847 4.354279 3.386203 3.387818 22 H 4.598413 1.125605 2.908882 5.146227 5.811673 23 H 3.474720 1.120718 3.436104 4.260819 5.092486 24 H 3.962179 3.439643 1.119932 2.988666 3.259219 25 H 4.831511 2.887473 1.125685 4.494073 4.821176 11 12 13 14 15 11 C 0.000000 12 O 1.218622 0.000000 13 O 3.408057 4.444039 0.000000 14 H 4.499312 4.787438 5.640355 0.000000 15 H 3.018657 3.231251 4.438637 1.816595 0.000000 16 H 4.209690 4.792510 5.909376 3.911898 4.241437 17 H 5.089581 5.590429 6.456438 2.827104 3.906329 18 H 4.116303 5.240865 2.922882 4.205044 3.981664 19 H 2.552363 2.733581 5.148300 2.910394 2.404817 20 H 3.376724 4.566136 2.935169 5.368444 4.740833 21 H 2.280157 2.951613 4.574590 4.809945 4.083435 22 H 5.559561 6.410485 5.703873 3.612574 4.539995 23 H 4.749004 5.738083 4.938017 4.517461 4.816446 24 H 3.848131 4.620557 3.154148 2.866241 2.330259 25 H 5.036502 5.730609 4.779367 2.133017 2.885115 16 17 18 19 20 16 H 0.000000 17 H 1.811553 0.000000 18 H 4.011393 4.196085 0.000000 19 H 2.424880 2.923640 4.280305 0.000000 20 H 3.729111 4.783747 2.147071 4.119917 0.000000 21 H 2.519443 4.023286 4.029856 2.262138 2.750958 22 H 2.855412 2.147840 2.892076 4.204017 4.031684 23 H 2.312309 2.888549 2.423463 3.928919 2.559930 24 H 4.845530 4.481111 2.415770 3.964032 3.967778 25 H 4.483804 3.503047 2.900622 4.178414 4.737705 21 22 23 24 25 21 H 0.000000 22 H 4.616480 0.000000 23 H 3.417891 1.813523 0.000000 24 H 4.767201 3.928589 4.233795 0.000000 25 H 5.333873 2.858707 3.918724 1.816477 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.320692 0.699629 1.505936 2 6 0 -2.388071 0.842430 -0.739173 3 6 0 -1.448577 -1.349491 0.035172 4 6 0 -1.419908 1.326944 0.214453 5 6 0 0.800833 -0.670802 -1.269925 6 6 0 0.776857 0.681587 -1.270091 7 6 0 -2.383910 -0.726840 -0.859901 8 6 0 -1.351593 -0.878688 1.406690 9 6 0 1.686168 -1.126128 -0.145455 10 8 0 2.163503 0.023398 0.515818 11 6 0 1.651412 1.153245 -0.152115 12 8 0 1.999364 2.242246 0.269840 13 8 0 2.074219 -2.201157 0.276918 14 1 0 -2.213957 0.952726 2.141904 15 1 0 -0.400718 1.024376 2.057963 16 1 0 -2.238630 1.290266 -1.755326 17 1 0 -3.431607 1.101294 -0.405207 18 1 0 -0.790034 -2.157381 -0.303923 19 1 0 -0.710966 2.115381 -0.062556 20 1 0 0.348463 -1.388136 -1.953772 21 1 0 0.271827 1.361754 -1.955552 22 1 0 -3.437877 -1.036341 -0.614240 23 1 0 -2.183987 -1.015215 -1.924270 24 1 0 -0.456656 -1.301723 1.930501 25 1 0 -2.267665 -1.174221 1.990333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1464615 0.7151037 0.5888724 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.8013303291 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.011273 -0.000341 -0.007430 Ang= -1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.622024371529E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9999 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 0.000831200 0.000524317 0.000247712 2 6 0.000080800 -0.005495486 0.002113478 3 6 -0.003271338 0.001373422 0.014269137 4 6 -0.000210762 0.000039212 -0.003285285 5 6 -0.001113433 0.011473802 0.003072066 6 6 -0.001108507 -0.003830984 0.003030300 7 6 0.001367532 0.002681261 -0.003124233 8 6 0.001846980 0.002634271 -0.009595838 9 6 0.000754368 -0.005644642 -0.004225271 10 8 -0.002317186 0.000659108 0.001752607 11 6 0.001048835 0.000317945 -0.002122580 12 8 0.000765191 0.000078454 -0.000055121 13 8 0.002147450 -0.001365452 -0.000601816 14 1 -0.000054092 -0.000047660 0.000107681 15 1 0.000388592 0.000370568 -0.000188915 16 1 -0.000334055 -0.000109006 0.000432963 17 1 0.000148535 0.000579896 0.000173967 18 1 -0.000546951 -0.001299682 0.000337695 19 1 -0.000151219 -0.000184718 -0.000072947 20 1 0.000131348 -0.001283537 -0.001344262 21 1 -0.001104584 -0.000703918 0.000285816 22 1 0.000234393 -0.000881681 0.000439442 23 1 0.000717023 0.000293801 -0.000464302 24 1 0.000139813 0.000004905 -0.000562804 25 1 -0.000389931 -0.000184195 -0.000619491 ------------------------------------------------------------------- Cartesian Forces: Max 0.014269137 RMS 0.002909572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010594783 RMS 0.001234562 Search for a saddle point. Step number 51 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03565 -0.00010 0.00054 0.00235 0.00851 Eigenvalues --- 0.01059 0.01163 0.01468 0.01771 0.01814 Eigenvalues --- 0.02335 0.02534 0.02979 0.03418 0.03518 Eigenvalues --- 0.03680 0.03714 0.03802 0.03849 0.03941 Eigenvalues --- 0.04050 0.04172 0.04290 0.04383 0.04693 Eigenvalues --- 0.05075 0.05276 0.05484 0.06457 0.06744 Eigenvalues --- 0.07186 0.07396 0.07630 0.08531 0.08627 Eigenvalues --- 0.09653 0.09706 0.11578 0.11840 0.12784 Eigenvalues --- 0.14381 0.16636 0.16928 0.24667 0.28394 Eigenvalues --- 0.28652 0.31466 0.34584 0.35698 0.36578 Eigenvalues --- 0.37509 0.37704 0.37800 0.38073 0.38117 Eigenvalues --- 0.38345 0.38964 0.39417 0.40463 0.42799 Eigenvalues --- 0.43371 0.44966 0.45217 0.49872 0.50683 Eigenvalues --- 0.69547 0.95128 1.29223 1.31056 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D54 D6 1 -0.59458 -0.57790 -0.15284 -0.13863 -0.13681 A15 D63 D52 D9 D27 1 0.13016 0.12668 -0.12072 -0.12051 0.11943 RFO step: Lambda0=2.032346580D-05 Lambda=-1.31847694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10804191 RMS(Int)= 0.00643127 Iteration 2 RMS(Cart)= 0.00736669 RMS(Int)= 0.00140983 Iteration 3 RMS(Cart)= 0.00004887 RMS(Int)= 0.00140917 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00140917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71969 0.00053 0.00000 0.00429 0.00355 2.72324 R2 2.98905 0.00065 0.00000 0.01035 0.01098 3.00003 R3 2.12662 0.00003 0.00000 -0.00246 -0.00246 2.12416 R4 2.11830 -0.00048 0.00000 0.00197 0.00197 2.12027 R5 2.72638 -0.00196 0.00000 -0.00490 -0.00467 2.72171 R6 2.97426 0.00370 0.00000 0.03107 0.03064 3.00490 R7 2.11738 -0.00026 0.00000 -0.00162 -0.00162 2.11576 R8 2.12752 0.00003 0.00000 -0.00273 -0.00273 2.12480 R9 5.07902 0.00082 0.00000 0.03152 0.03270 5.11172 R10 2.71470 0.00389 0.00000 0.00148 0.00090 2.71560 R11 2.74637 -0.01059 0.00000 -0.00816 -0.00692 2.73945 R12 2.07126 -0.00081 0.00000 -0.00175 -0.00175 2.06951 R13 5.15661 -0.00015 0.00000 -0.11523 -0.11648 5.04013 R14 2.07092 0.00025 0.00000 -0.00040 -0.00040 2.07052 R15 2.55605 0.00438 0.00000 0.00894 0.00909 2.56514 R16 2.83810 -0.00605 0.00000 -0.01352 -0.01349 2.82461 R17 2.05872 0.00030 0.00000 -0.00032 -0.00032 2.05840 R18 2.82650 -0.00188 0.00000 -0.00270 -0.00244 2.82406 R19 2.05932 -0.00009 0.00000 -0.00004 -0.00004 2.05927 R20 2.12709 0.00011 0.00000 -0.00128 -0.00128 2.12580 R21 2.11785 0.00038 0.00000 -0.00359 -0.00359 2.11426 R22 2.11636 -0.00034 0.00000 -0.00139 -0.00139 2.11498 R23 2.12724 -0.00067 0.00000 -0.00212 -0.00212 2.12512 R24 2.66347 0.00063 0.00000 0.00111 0.00067 2.66414 R25 2.30258 -0.00194 0.00000 0.00075 0.00075 2.30332 R26 2.66239 0.00027 0.00000 -0.00080 -0.00111 2.66128 R27 2.30286 -0.00036 0.00000 0.00042 0.00042 2.30328 A1 1.95766 0.00036 0.00000 0.00945 0.00534 1.96300 A2 1.93304 -0.00018 0.00000 0.01163 0.01251 1.94554 A3 1.95219 0.00019 0.00000 -0.01292 -0.01155 1.94064 A4 1.81767 0.00029 0.00000 -0.00545 -0.00357 1.81410 A5 1.91347 -0.00068 0.00000 -0.00365 -0.00298 1.91050 A6 1.88387 0.00001 0.00000 0.00134 0.00074 1.88461 A7 1.96467 -0.00087 0.00000 -0.00066 -0.00169 1.96298 A8 1.95597 -0.00036 0.00000 -0.00530 -0.00463 1.95133 A9 1.92699 0.00069 0.00000 0.01269 0.01257 1.93956 A10 1.90561 0.00094 0.00000 -0.00320 -0.00386 1.90175 A11 1.82808 -0.00042 0.00000 -0.01142 -0.01010 1.81798 A12 1.87627 0.00007 0.00000 0.00798 0.00778 1.88404 A13 1.70411 -0.00031 0.00000 0.02952 0.02885 1.73296 A14 1.89716 0.00074 0.00000 -0.01104 -0.01180 1.88535 A15 1.08496 -0.00034 0.00000 -0.03069 -0.02915 1.05581 A16 2.08408 -0.00004 0.00000 -0.02159 -0.02130 2.06278 A17 2.11520 -0.00011 0.00000 0.00023 0.00044 2.11564 A18 2.08363 0.00015 0.00000 0.02091 0.02020 2.10383 A19 2.08636 -0.00098 0.00000 0.00252 0.00499 2.09135 A20 1.90669 -0.00086 0.00000 -0.09140 -0.09480 1.81189 A21 2.08958 0.00040 0.00000 0.00366 0.00339 2.09297 A22 1.67218 0.00156 0.00000 0.11821 0.11946 1.79164 A23 2.10441 0.00059 0.00000 -0.00228 -0.00583 2.09859 A24 1.06082 -0.00023 0.00000 0.00918 0.01358 1.07441 A25 1.81079 0.00008 0.00000 0.01822 0.01368 1.82448 A26 1.62406 0.00013 0.00000 -0.09935 -0.09876 1.52530 A27 1.36026 0.00044 0.00000 0.08000 0.08373 1.44398 A28 1.88985 -0.00136 0.00000 -0.00473 -0.00448 1.88537 A29 2.27958 -0.00008 0.00000 -0.01309 -0.01563 2.26394 A30 2.11196 0.00141 0.00000 0.01690 0.01911 2.13107 A31 1.82417 -0.00065 0.00000 -0.00494 -0.01088 1.81328 A32 1.56029 0.00084 0.00000 0.01150 0.01490 1.57519 A33 1.39134 -0.00021 0.00000 0.03774 0.03926 1.43060 A34 1.88056 -0.00024 0.00000 0.00129 0.00026 1.88082 A35 2.25538 0.00087 0.00000 0.00491 0.00553 2.26090 A36 2.14636 -0.00063 0.00000 -0.00848 -0.00940 2.13697 A37 1.96718 -0.00041 0.00000 -0.00926 -0.01115 1.95603 A38 1.82858 -0.00029 0.00000 -0.01570 -0.01485 1.81373 A39 1.90697 0.00006 0.00000 0.00100 0.00131 1.90828 A40 1.93317 0.00009 0.00000 -0.00128 -0.00071 1.93246 A41 1.94342 0.00063 0.00000 0.01660 0.01681 1.96024 A42 1.87922 -0.00013 0.00000 0.00747 0.00714 1.88636 A43 1.96467 0.00142 0.00000 -0.01182 -0.01412 1.95055 A44 1.90918 -0.00030 0.00000 -0.00695 -0.00660 1.90257 A45 1.81866 -0.00029 0.00000 -0.00035 0.00082 1.81949 A46 1.95234 -0.00081 0.00000 0.01002 0.01054 1.96288 A47 1.92830 -0.00038 0.00000 0.00110 0.00169 1.92999 A48 1.88455 0.00038 0.00000 0.00794 0.00755 1.89209 A49 1.87932 0.00300 0.00000 0.00806 0.00794 1.88727 A50 2.36708 -0.00286 0.00000 -0.00560 -0.00560 2.36148 A51 2.03653 -0.00013 0.00000 -0.00215 -0.00213 2.03440 A52 1.88445 -0.00200 0.00000 -0.00370 -0.00435 1.88010 A53 1.89020 0.00061 0.00000 0.00050 0.00075 1.89095 A54 2.35683 -0.00073 0.00000 0.00065 0.00050 2.35733 A55 2.03612 0.00012 0.00000 -0.00105 -0.00121 2.03491 D1 0.77487 0.00090 0.00000 -0.06543 -0.06491 0.70997 D2 -1.12277 0.00008 0.00000 -0.15252 -0.15064 -1.27340 D3 -2.28634 0.00069 0.00000 -0.12058 -0.11961 -2.40595 D4 -1.24770 0.00043 0.00000 -0.07190 -0.07189 -1.31960 D5 3.13784 -0.00039 0.00000 -0.15899 -0.15762 2.98022 D6 1.97427 0.00022 0.00000 -0.12705 -0.12659 1.84768 D7 2.93318 0.00041 0.00000 -0.07289 -0.07354 2.85964 D8 1.03554 -0.00041 0.00000 -0.15998 -0.15927 0.87627 D9 -0.12804 0.00020 0.00000 -0.12804 -0.12824 -0.25627 D10 0.01830 0.00015 0.00000 0.10820 0.10830 0.12661 D11 2.20014 -0.00011 0.00000 0.10748 0.10702 2.30716 D12 -2.07157 0.00004 0.00000 0.11334 0.11316 -1.95841 D13 2.10956 0.00030 0.00000 0.12376 0.12396 2.23352 D14 -1.99179 0.00004 0.00000 0.12305 0.12268 -1.86911 D15 0.01969 0.00019 0.00000 0.12890 0.12882 0.14851 D16 -2.16152 0.00016 0.00000 0.12088 0.12167 -2.03985 D17 0.02032 -0.00010 0.00000 0.12017 0.12038 0.14070 D18 2.03180 0.00005 0.00000 0.12602 0.12653 2.15832 D19 -0.80793 0.00053 0.00000 0.00775 0.00685 -0.80108 D20 1.21675 0.00016 0.00000 -0.02179 -0.02373 1.19302 D21 2.25259 0.00073 0.00000 0.06366 0.06217 2.31476 D22 -2.96403 0.00023 0.00000 0.01655 0.01674 -2.94729 D23 -0.93935 -0.00014 0.00000 -0.01299 -0.01385 -0.95320 D24 0.09648 0.00043 0.00000 0.07246 0.07205 0.16854 D25 1.22811 -0.00009 0.00000 0.00132 0.00134 1.22944 D26 -3.03040 -0.00046 0.00000 -0.02822 -0.02925 -3.05965 D27 -1.99456 0.00011 0.00000 0.05724 0.05665 -1.93791 D28 0.03309 0.00064 0.00000 0.00769 0.00704 0.04013 D29 2.13648 0.00034 0.00000 -0.00906 -0.00904 2.12744 D30 -2.13731 0.00007 0.00000 -0.00800 -0.00777 -2.14508 D31 2.21695 0.00025 0.00000 -0.00208 -0.00304 2.21391 D32 -1.96285 -0.00005 0.00000 -0.01883 -0.01912 -1.98196 D33 0.04655 -0.00032 0.00000 -0.01776 -0.01785 0.02870 D34 -2.06111 0.00055 0.00000 -0.00011 -0.00089 -2.06200 D35 0.04228 0.00024 0.00000 -0.01686 -0.01697 0.02531 D36 2.05168 -0.00003 0.00000 -0.01580 -0.01570 2.03598 D37 1.05292 0.00060 0.00000 0.11977 0.12063 1.17356 D38 2.96685 -0.00077 0.00000 0.08977 0.09078 3.05762 D39 -1.20323 0.00062 0.00000 0.12337 0.12138 -1.08185 D40 -1.12247 0.00050 0.00000 0.13362 0.13497 -0.98750 D41 0.79145 -0.00086 0.00000 0.10362 0.10512 0.89656 D42 2.90456 0.00053 0.00000 0.13721 0.13572 3.04027 D43 -3.11249 0.00070 0.00000 0.10924 0.10984 -3.00265 D44 -1.19857 -0.00067 0.00000 0.07924 0.07998 -1.11859 D45 0.91454 0.00072 0.00000 0.11283 0.11058 1.02512 D46 -1.27830 -0.00031 0.00000 0.04587 0.04763 -1.23067 D47 2.96258 0.00025 0.00000 0.07240 0.07363 3.03621 D48 0.87193 -0.00006 0.00000 0.05287 0.05372 0.92565 D49 0.75581 0.00036 0.00000 0.04359 0.04368 0.79949 D50 -1.28650 0.00093 0.00000 0.07013 0.06968 -1.21682 D51 2.90604 0.00062 0.00000 0.05059 0.04977 2.95581 D52 -2.36031 0.00026 0.00000 0.06402 0.06455 -2.29576 D53 1.88057 0.00083 0.00000 0.09055 0.09054 1.97112 D54 -0.21008 0.00051 0.00000 0.07102 0.07064 -0.13944 D55 1.14550 -0.00009 0.00000 -0.08740 -0.08885 1.05665 D56 -1.01254 -0.00014 0.00000 -0.07693 -0.07745 -1.09000 D57 -3.11256 0.00018 0.00000 -0.09444 -0.09542 3.07520 D58 -0.78486 -0.00020 0.00000 -0.10485 -0.10507 -0.88993 D59 -2.94290 -0.00026 0.00000 -0.09438 -0.09367 -3.03658 D60 1.24026 0.00007 0.00000 -0.11189 -0.11164 1.12862 D61 2.33172 -0.00011 0.00000 -0.12519 -0.12608 2.20564 D62 0.17368 -0.00016 0.00000 -0.11472 -0.11468 0.05900 D63 -1.92634 0.00016 0.00000 -0.13223 -0.13265 -2.05899 D64 0.96589 -0.00111 0.00000 0.18816 0.18456 1.15045 D65 -0.92240 -0.00104 0.00000 0.18410 0.18121 -0.74119 D66 -3.08172 -0.00023 0.00000 0.20043 0.19798 -2.88373 D67 -1.19980 -0.00046 0.00000 0.16019 0.16058 -1.03922 D68 -3.08808 -0.00039 0.00000 0.15612 0.15723 -2.93086 D69 1.03579 0.00042 0.00000 0.17245 0.17400 1.20978 D70 2.95527 -0.00028 0.00000 0.23536 0.23380 -3.09412 D71 1.06698 -0.00021 0.00000 0.23130 0.23045 1.29743 D72 -1.09234 0.00060 0.00000 0.24763 0.24722 -0.84511 D73 0.07335 -0.00109 0.00000 -0.12891 -0.13142 -0.05807 D74 1.71569 -0.00046 0.00000 -0.11771 -0.11887 1.59683 D75 -1.47079 -0.00049 0.00000 -0.17561 -0.17561 -1.64640 D76 -1.63645 -0.00086 0.00000 -0.02561 -0.02737 -1.66382 D77 0.00589 -0.00024 0.00000 -0.01441 -0.01482 -0.00893 D78 3.10259 -0.00027 0.00000 -0.07231 -0.07156 3.03103 D79 1.57049 -0.00044 0.00000 -0.00958 -0.01224 1.55825 D80 -3.07035 0.00018 0.00000 0.00162 0.00031 -3.07004 D81 0.02635 0.00015 0.00000 -0.05628 -0.05643 -0.03008 D82 -1.83167 0.00016 0.00000 0.00163 0.00399 -1.82768 D83 1.33577 -0.00038 0.00000 -0.01432 -0.01225 1.32352 D84 0.01075 0.00008 0.00000 -0.01524 -0.01560 -0.00485 D85 -3.10498 -0.00045 0.00000 -0.03119 -0.03184 -3.13683 D86 3.09447 -0.00034 0.00000 -0.03067 -0.03079 3.06368 D87 -0.02127 -0.00087 0.00000 -0.04662 -0.04704 -0.06831 D88 1.81295 -0.00011 0.00000 0.03828 0.03411 1.84705 D89 -1.33886 -0.00006 0.00000 0.05086 0.04751 -1.29135 D90 -0.02071 0.00032 0.00000 0.03960 0.04062 0.01991 D91 3.11067 0.00037 0.00000 0.05218 0.05403 -3.11849 D92 -3.12085 0.00030 0.00000 0.09266 0.09201 -3.02884 D93 0.01053 0.00035 0.00000 0.10525 0.10542 0.11594 D94 -0.02362 0.00013 0.00000 0.03995 0.04091 0.01729 D95 3.09773 0.00050 0.00000 0.05234 0.05360 -3.13186 D96 0.02729 -0.00031 0.00000 -0.04891 -0.04996 -0.02267 D97 -3.10623 -0.00034 0.00000 -0.05888 -0.06056 3.11640 Item Value Threshold Converged? Maximum Force 0.010595 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.546760 0.001800 NO RMS Displacement 0.111230 0.001200 NO Predicted change in Energy=-8.827383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135181 -0.511955 2.175405 2 6 0 3.318502 -0.904928 0.016480 3 6 0 2.479548 1.396601 0.573268 4 6 0 2.273849 -1.250547 0.945787 5 6 0 0.188991 0.679269 -0.674067 6 6 0 0.059740 -0.646525 -0.413044 7 6 0 3.419847 0.662956 -0.228396 8 6 0 2.355400 1.047385 1.974742 9 6 0 -0.544957 1.433331 0.387485 10 8 0 -1.114004 0.498317 1.276012 11 6 0 -0.752052 -0.788742 0.833585 12 8 0 -1.140401 -1.726774 1.508022 13 8 0 -0.750973 2.610116 0.629080 14 1 0 2.923998 -0.803051 2.921418 15 1 0 1.131842 -0.690471 2.644797 16 1 0 3.185253 -1.419212 -0.969062 17 1 0 4.329510 -1.186239 0.420201 18 1 0 1.840058 2.169262 0.133529 19 1 0 1.570042 -2.056525 0.710082 20 1 0 0.656389 1.179491 -1.521295 21 1 0 0.373751 -1.504387 -1.007149 22 1 0 4.475880 0.915113 0.066004 23 1 0 3.303696 0.875581 -1.320667 24 1 0 1.525155 1.600993 2.481509 25 1 0 3.313230 1.264410 2.522566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.493117 0.000000 3 C 2.515554 2.512149 0.000000 4 C 1.441078 1.440265 2.681132 0.000000 5 C 3.650501 3.574965 2.705007 3.270282 0.000000 6 C 3.320487 3.297089 3.317024 2.667123 1.357412 7 C 2.968003 1.590124 1.437032 2.520617 3.261490 8 C 1.587546 2.928119 1.449653 2.519105 3.441661 9 C 3.763500 4.531161 3.030428 3.931993 1.494718 10 O 3.519482 4.816910 3.770196 3.826894 2.352306 11 C 3.195810 4.153380 3.909824 3.062993 2.305132 12 O 3.556771 4.773043 4.871680 3.492850 3.509677 13 O 4.524194 5.412157 3.451377 4.914729 2.511951 14 H 1.124057 2.933373 3.248047 2.127455 4.754476 15 H 1.122000 3.425715 3.234719 2.122380 3.712144 16 H 3.437068 1.119614 3.287187 2.127381 3.669909 17 H 2.889720 1.124395 3.180699 2.122762 4.671343 18 H 3.383087 3.413230 1.095136 3.541613 2.366075 19 H 2.202782 2.205532 3.573513 1.095674 3.362698 20 H 4.325900 3.714351 2.785363 3.822009 1.089257 21 H 3.770438 3.174701 3.917631 2.736561 2.216626 22 H 3.459042 2.157435 2.115299 3.211393 4.356690 23 H 3.938680 2.226745 2.130181 3.273808 3.187165 24 H 2.220446 3.946151 2.143368 3.324194 3.548601 25 H 2.159582 3.314593 2.124208 3.145084 4.507962 6 7 8 9 10 6 C 0.000000 7 C 3.610977 0.000000 8 C 3.720338 2.476823 0.000000 9 C 2.309179 4.085640 3.328726 0.000000 10 O 2.353986 4.779765 3.581406 1.409804 0.000000 11 C 1.494429 4.543123 3.785480 2.275853 1.408287 12 O 2.509536 5.433398 4.487138 3.405352 2.237310 13 O 3.514113 4.682140 3.728604 1.218866 2.238305 14 H 4.398535 3.509469 2.154904 4.843126 4.550426 15 H 3.240637 3.914328 2.228500 3.523869 2.886280 16 H 3.267267 2.222395 3.929216 4.887912 5.215446 17 H 4.383666 2.160483 3.361961 5.533863 5.762116 18 H 3.375934 2.212618 2.216811 2.508861 3.581034 19 H 2.351707 3.420247 3.442443 4.093457 3.748546 20 H 2.217780 3.094366 3.889264 2.269605 3.379825 21 H 1.089720 3.818708 4.396607 3.379233 3.381872 22 H 4.708556 1.124927 2.856083 5.057737 5.734513 23 H 3.696463 1.118819 3.433439 4.247470 5.138204 24 H 3.946799 3.437057 1.119197 2.949307 3.103913 25 H 4.780657 2.817962 1.124566 4.412790 4.662746 11 12 13 14 15 11 C 0.000000 12 O 1.218845 0.000000 13 O 3.405006 4.442163 0.000000 14 H 4.227598 4.401169 5.514520 0.000000 15 H 2.615187 2.743951 4.301393 1.816869 0.000000 16 H 4.376002 4.994178 5.855204 3.947624 4.219897 17 H 5.113820 5.603164 6.345648 2.894543 3.926791 18 H 3.994859 5.094257 2.674577 4.216858 3.871189 19 H 2.648517 2.844634 5.212601 2.880000 2.408577 20 H 3.376849 4.566355 2.941338 5.367516 4.591203 21 H 2.273298 2.944180 4.568521 4.735955 3.817574 22 H 5.551898 6.371938 5.523593 3.676114 4.517816 23 H 4.884656 5.875690 4.821874 4.577910 4.784806 24 H 3.689466 4.373431 3.103317 2.815974 2.330701 25 H 4.857428 5.459973 4.681234 2.141257 2.931715 16 17 18 19 20 16 H 0.000000 17 H 1.814842 0.000000 18 H 3.987781 4.187951 0.000000 19 H 2.415491 2.907936 4.273475 0.000000 20 H 3.667884 4.780994 2.262557 4.035543 0.000000 21 H 2.813050 4.217414 4.116661 2.164452 2.747259 22 H 2.861145 2.136015 2.919761 4.205872 4.144627 23 H 2.324592 2.886870 2.435268 3.965696 2.672237 24 H 4.876884 4.458931 2.436207 4.064162 4.117629 25 H 4.405641 3.385033 2.948981 4.165623 4.839301 21 22 23 24 25 21 H 0.000000 22 H 4.881916 0.000000 23 H 3.787759 1.816159 0.000000 24 H 4.810390 3.874516 4.259809 0.000000 25 H 5.363363 2.740157 3.862864 1.819941 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.148632 0.880067 1.372193 2 6 0 -2.457565 0.736373 -0.744805 3 6 0 -1.383322 -1.330778 0.195290 4 6 0 -1.409851 1.345339 0.033539 5 6 0 0.772872 -0.688167 -1.306356 6 6 0 0.788956 0.669115 -1.316093 7 6 0 -2.422541 -0.851788 -0.673993 8 6 0 -1.230696 -0.700827 1.491963 9 6 0 1.620216 -1.152553 -0.165946 10 8 0 2.137955 -0.015615 0.487402 11 6 0 1.638071 1.123218 -0.173241 12 8 0 1.966357 2.205541 0.281058 13 8 0 1.945831 -2.236572 0.286286 14 1 0 -1.927547 1.247174 2.094709 15 1 0 -0.146666 1.230988 1.735240 16 1 0 -2.416584 1.053699 -1.817726 17 1 0 -3.471659 1.007431 -0.341810 18 1 0 -0.694394 -2.119644 -0.124697 19 1 0 -0.795584 2.143943 -0.397050 20 1 0 0.317398 -1.383877 -2.009926 21 1 0 0.370205 1.362652 -2.044889 22 1 0 -3.436351 -1.127142 -0.271712 23 1 0 -2.335296 -1.266938 -1.709268 24 1 0 -0.330780 -1.071773 2.044371 25 1 0 -2.138938 -0.883339 2.129484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1545026 0.7403089 0.6033284 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.3042674811 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999487 0.029099 -0.012695 0.004143 Ang= 3.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.637607972567E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9999 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 -0.000067119 0.002583418 -0.000305744 2 6 -0.000937377 0.000649277 -0.000712407 3 6 -0.001626474 -0.000753530 0.008772136 4 6 0.001739797 -0.000845768 -0.000458589 5 6 -0.000262312 0.003654503 0.000820379 6 6 -0.000795760 -0.001227579 0.001025524 7 6 0.000875009 -0.002412160 -0.001238394 8 6 0.000331673 -0.000225996 -0.006590079 9 6 -0.000570843 -0.001830872 -0.001722279 10 8 -0.000527671 0.000862871 0.002084212 11 6 -0.000088916 -0.000564923 -0.001815332 12 8 0.000142279 -0.000304436 -0.000318626 13 8 0.000533823 -0.000354738 -0.000509879 14 1 0.000337927 -0.000006416 -0.000232145 15 1 0.000232436 -0.000138786 0.000527393 16 1 0.000346401 -0.000221311 0.000119583 17 1 -0.000069077 0.000513696 0.000482073 18 1 0.000350909 0.000118568 0.000635227 19 1 -0.000811050 0.000435128 0.000240149 20 1 0.000452618 -0.000049859 -0.000008187 21 1 0.000477450 0.000119637 0.000415538 22 1 0.000226021 -0.000195298 -0.000153967 23 1 0.000006009 -0.000025774 -0.000085776 24 1 -0.000047031 -0.000136504 -0.000628746 25 1 -0.000248723 0.000356853 -0.000342066 ------------------------------------------------------------------- Cartesian Forces: Max 0.008772136 RMS 0.001559175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007219918 RMS 0.000715528 Search for a saddle point. Step number 52 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 43 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03570 -0.00073 0.00208 0.00280 0.00719 Eigenvalues --- 0.01056 0.01167 0.01454 0.01710 0.01797 Eigenvalues --- 0.02334 0.02494 0.02991 0.03435 0.03515 Eigenvalues --- 0.03678 0.03705 0.03801 0.03853 0.03973 Eigenvalues --- 0.04072 0.04177 0.04305 0.04393 0.04692 Eigenvalues --- 0.05109 0.05266 0.05482 0.06444 0.06722 Eigenvalues --- 0.07141 0.07188 0.07548 0.08515 0.08637 Eigenvalues --- 0.09548 0.09641 0.11576 0.11873 0.12820 Eigenvalues --- 0.14415 0.16617 0.16948 0.24782 0.28441 Eigenvalues --- 0.28666 0.31550 0.34589 0.35700 0.36610 Eigenvalues --- 0.37509 0.37704 0.37800 0.38073 0.38114 Eigenvalues --- 0.38345 0.38965 0.39412 0.40464 0.42805 Eigenvalues --- 0.43395 0.44987 0.45287 0.49842 0.50782 Eigenvalues --- 0.69547 0.94861 1.29230 1.31056 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D6 D54 1 -0.59746 -0.57571 -0.14994 -0.13824 -0.13535 A15 D63 D27 D9 D52 1 0.12867 0.12768 0.12495 -0.12234 -0.11760 RFO step: Lambda0=3.955238013D-06 Lambda=-1.20830695D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08837360 RMS(Int)= 0.00368515 Iteration 2 RMS(Cart)= 0.00495080 RMS(Int)= 0.00086152 Iteration 3 RMS(Cart)= 0.00001194 RMS(Int)= 0.00086147 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72324 0.00010 0.00000 -0.00570 -0.00590 2.71734 R2 3.00003 -0.00141 0.00000 -0.00095 -0.00140 2.99863 R3 2.12416 0.00008 0.00000 -0.00011 -0.00011 2.12405 R4 2.12027 0.00003 0.00000 -0.00076 -0.00076 2.11951 R5 2.72171 -0.00080 0.00000 -0.00477 -0.00415 2.71755 R6 3.00490 -0.00162 0.00000 -0.00459 -0.00391 3.00099 R7 2.11576 -0.00004 0.00000 -0.00221 -0.00221 2.11355 R8 2.12480 -0.00002 0.00000 0.00054 0.00054 2.12534 R9 5.11172 0.00032 0.00000 -0.04373 -0.04364 5.06808 R10 2.71560 0.00231 0.00000 0.01229 0.01209 2.72769 R11 2.73945 -0.00722 0.00000 -0.03016 -0.03035 2.70910 R12 2.06951 -0.00038 0.00000 0.00052 0.00052 2.07003 R13 5.04013 0.00014 0.00000 0.09127 0.09111 5.13124 R14 2.07052 0.00015 0.00000 0.00149 0.00149 2.07201 R15 2.56514 0.00134 0.00000 0.00387 0.00323 2.56836 R16 2.82461 -0.00160 0.00000 -0.00262 -0.00280 2.82181 R17 2.05840 0.00018 0.00000 0.00138 0.00138 2.05978 R18 2.82406 -0.00086 0.00000 -0.00791 -0.00804 2.81602 R19 2.05927 -0.00018 0.00000 -0.00053 -0.00053 2.05874 R20 2.12580 0.00013 0.00000 -0.00025 -0.00025 2.12556 R21 2.11426 0.00008 0.00000 0.00166 0.00166 2.11592 R22 2.11498 -0.00032 0.00000 -0.00045 -0.00045 2.11452 R23 2.12512 -0.00031 0.00000 0.00062 0.00062 2.12575 R24 2.66414 0.00068 0.00000 0.00007 0.00045 2.66459 R25 2.30332 -0.00053 0.00000 -0.00108 -0.00108 2.30225 R26 2.66128 0.00094 0.00000 0.00583 0.00625 2.66752 R27 2.30328 0.00001 0.00000 -0.00069 -0.00069 2.30259 A1 1.96300 -0.00041 0.00000 -0.00886 -0.01053 1.95247 A2 1.94554 -0.00014 0.00000 0.00091 0.00142 1.94697 A3 1.94064 0.00038 0.00000 0.00451 0.00487 1.94551 A4 1.81410 0.00026 0.00000 -0.00272 -0.00216 1.81194 A5 1.91050 0.00002 0.00000 0.00653 0.00703 1.91753 A6 1.88461 -0.00011 0.00000 -0.00046 -0.00071 1.88390 A7 1.96298 -0.00011 0.00000 -0.01317 -0.01704 1.94594 A8 1.95133 -0.00005 0.00000 0.01809 0.01951 1.97084 A9 1.93956 0.00009 0.00000 -0.01034 -0.00980 1.92976 A10 1.90175 0.00048 0.00000 -0.00222 -0.00095 1.90079 A11 1.81798 -0.00049 0.00000 0.00205 0.00317 1.82116 A12 1.88404 0.00007 0.00000 0.00504 0.00449 1.88854 A13 1.73296 -0.00039 0.00000 -0.05356 -0.05508 1.67788 A14 1.88535 0.00053 0.00000 0.05727 0.05846 1.94382 A15 1.05581 -0.00005 0.00000 0.01646 0.01774 1.07355 A16 2.06278 0.00012 0.00000 0.01418 0.01384 2.07662 A17 2.11564 -0.00003 0.00000 -0.00222 -0.00121 2.11443 A18 2.10383 -0.00008 0.00000 -0.01084 -0.01186 2.09197 A19 2.09135 -0.00037 0.00000 -0.00641 -0.00734 2.08400 A20 1.81189 -0.00022 0.00000 0.01821 0.01819 1.83008 A21 2.09297 0.00019 0.00000 -0.00990 -0.00976 2.08320 A22 1.79164 0.00034 0.00000 -0.01836 -0.01866 1.77298 A23 2.09859 0.00017 0.00000 0.01490 0.01391 2.11250 A24 1.07441 -0.00017 0.00000 -0.05136 -0.05048 1.02393 A25 1.82448 -0.00027 0.00000 -0.00181 -0.00333 1.82115 A26 1.52530 0.00071 0.00000 0.07560 0.07569 1.60099 A27 1.44398 -0.00017 0.00000 -0.05033 -0.04957 1.39441 A28 1.88537 -0.00045 0.00000 -0.00549 -0.00512 1.88025 A29 2.26394 0.00017 0.00000 -0.00501 -0.00668 2.25727 A30 2.13107 0.00027 0.00000 0.00978 0.01104 2.14211 A31 1.81328 -0.00043 0.00000 -0.00123 -0.00303 1.81025 A32 1.57519 0.00090 0.00000 0.01051 0.01188 1.58707 A33 1.43060 -0.00042 0.00000 -0.02088 -0.02057 1.41003 A34 1.88082 -0.00003 0.00000 0.00222 0.00242 1.88324 A35 2.26090 0.00038 0.00000 0.00390 0.00318 2.26408 A36 2.13697 -0.00036 0.00000 -0.00467 -0.00425 2.13272 A37 1.95603 -0.00023 0.00000 0.00275 -0.00203 1.95400 A38 1.81373 -0.00017 0.00000 -0.00318 -0.00188 1.81185 A39 1.90828 0.00012 0.00000 0.00677 0.00853 1.91681 A40 1.93246 0.00003 0.00000 0.01071 0.01213 1.94459 A41 1.96024 0.00029 0.00000 -0.00987 -0.00872 1.95152 A42 1.88636 -0.00008 0.00000 -0.00688 -0.00757 1.87879 A43 1.95055 0.00128 0.00000 0.00134 -0.00048 1.95007 A44 1.90257 -0.00019 0.00000 -0.00320 -0.00283 1.89975 A45 1.81949 -0.00024 0.00000 0.00014 0.00093 1.82042 A46 1.96288 -0.00062 0.00000 0.00019 0.00088 1.96376 A47 1.92999 -0.00053 0.00000 0.00209 0.00235 1.93234 A48 1.89209 0.00032 0.00000 -0.00067 -0.00094 1.89115 A49 1.88727 0.00120 0.00000 0.00783 0.00735 1.89462 A50 2.36148 -0.00129 0.00000 -0.01504 -0.01480 2.34668 A51 2.03440 0.00009 0.00000 0.00720 0.00744 2.04184 A52 1.88010 -0.00128 0.00000 -0.00820 -0.00808 1.87202 A53 1.89095 0.00056 0.00000 0.00404 0.00364 1.89458 A54 2.35733 -0.00080 0.00000 -0.00583 -0.00563 2.35169 A55 2.03491 0.00025 0.00000 0.00180 0.00200 2.03691 D1 0.70997 0.00014 0.00000 -0.02260 -0.02275 0.68722 D2 -1.27340 0.00006 0.00000 -0.00941 -0.00859 -1.28200 D3 -2.40595 0.00037 0.00000 0.04039 0.04025 -2.36570 D4 -1.31960 0.00016 0.00000 -0.01407 -0.01424 -1.33384 D5 2.98022 0.00008 0.00000 -0.00088 -0.00009 2.98013 D6 1.84768 0.00039 0.00000 0.04892 0.04876 1.89643 D7 2.85964 0.00015 0.00000 -0.01719 -0.01767 2.84197 D8 0.87627 0.00006 0.00000 -0.00401 -0.00352 0.87275 D9 -0.25627 0.00038 0.00000 0.04579 0.04533 -0.21095 D10 0.12661 0.00006 0.00000 0.08409 0.08377 0.21037 D11 2.30716 0.00002 0.00000 0.08294 0.08251 2.38967 D12 -1.95841 0.00017 0.00000 0.08082 0.08064 -1.87777 D13 2.23352 -0.00017 0.00000 0.07874 0.07859 2.31211 D14 -1.86911 -0.00021 0.00000 0.07759 0.07733 -1.79178 D15 0.14851 -0.00006 0.00000 0.07547 0.07546 0.22397 D16 -2.03985 -0.00016 0.00000 0.07971 0.07977 -1.96008 D17 0.14070 -0.00020 0.00000 0.07856 0.07852 0.21922 D18 2.15832 -0.00004 0.00000 0.07643 0.07664 2.23496 D19 -0.80108 0.00064 0.00000 -0.10295 -0.10256 -0.90364 D20 1.19302 0.00043 0.00000 -0.09667 -0.09688 1.09614 D21 2.31476 0.00041 0.00000 -0.16651 -0.16701 2.14775 D22 -2.94729 0.00014 0.00000 -0.10383 -0.10309 -3.05038 D23 -0.95320 -0.00008 0.00000 -0.09755 -0.09740 -1.05060 D24 0.16854 -0.00010 0.00000 -0.16739 -0.16753 0.00101 D25 1.22944 0.00002 0.00000 -0.11550 -0.11540 1.11404 D26 -3.05965 -0.00019 0.00000 -0.10923 -0.10972 3.11382 D27 -1.93791 -0.00021 0.00000 -0.17906 -0.17985 -2.11776 D28 0.04013 0.00022 0.00000 0.15931 0.15869 0.19882 D29 2.12744 0.00003 0.00000 0.17161 0.17101 2.29845 D30 -2.14508 -0.00009 0.00000 0.16509 0.16511 -1.97998 D31 2.21391 0.00043 0.00000 0.17176 0.17115 2.38506 D32 -1.98196 0.00024 0.00000 0.18405 0.18347 -1.79849 D33 0.02870 0.00012 0.00000 0.17753 0.17757 0.20627 D34 -2.06200 0.00048 0.00000 0.17757 0.17746 -1.88454 D35 0.02531 0.00029 0.00000 0.18987 0.18978 0.21509 D36 2.03598 0.00017 0.00000 0.18335 0.18387 2.21985 D37 1.17356 0.00019 0.00000 -0.04136 -0.04405 1.12951 D38 3.05762 -0.00010 0.00000 -0.02761 -0.02926 3.02836 D39 -1.08185 0.00007 0.00000 -0.02449 -0.02682 -1.10867 D40 -0.98750 0.00003 0.00000 -0.05430 -0.05467 -1.04217 D41 0.89656 -0.00026 0.00000 -0.04055 -0.03988 0.85668 D42 3.04027 -0.00009 0.00000 -0.03743 -0.03744 3.00283 D43 -3.00265 0.00038 0.00000 -0.01627 -0.01741 -3.02006 D44 -1.11859 0.00009 0.00000 -0.00253 -0.00262 -1.12121 D45 1.02512 0.00026 0.00000 0.00060 -0.00018 1.02494 D46 -1.23067 -0.00048 0.00000 -0.14450 -0.14462 -1.37528 D47 3.03621 -0.00015 0.00000 -0.14899 -0.14871 2.88750 D48 0.92565 -0.00027 0.00000 -0.14096 -0.14150 0.78415 D49 0.79949 -0.00004 0.00000 -0.10467 -0.10499 0.69450 D50 -1.21682 0.00028 0.00000 -0.10916 -0.10908 -1.32590 D51 2.95581 0.00016 0.00000 -0.10112 -0.10187 2.85393 D52 -2.29576 -0.00018 0.00000 -0.13198 -0.13179 -2.42755 D53 1.97112 0.00014 0.00000 -0.13647 -0.13588 1.83524 D54 -0.13944 0.00002 0.00000 -0.12843 -0.12868 -0.26812 D55 1.05665 0.00014 0.00000 -0.04284 -0.04356 1.01309 D56 -1.09000 -0.00010 0.00000 -0.03979 -0.04014 -1.13014 D57 3.07520 0.00030 0.00000 -0.04055 -0.04123 3.03398 D58 -0.88993 0.00020 0.00000 -0.02334 -0.02317 -0.91310 D59 -3.03658 -0.00005 0.00000 -0.02029 -0.01975 -3.05633 D60 1.12862 0.00035 0.00000 -0.02105 -0.02083 1.10779 D61 2.20564 0.00034 0.00000 0.00400 0.00357 2.20921 D62 0.05900 0.00009 0.00000 0.00706 0.00698 0.06598 D63 -2.05899 0.00050 0.00000 0.00629 0.00590 -2.05309 D64 1.15045 -0.00078 0.00000 -0.08472 -0.08413 1.06632 D65 -0.74119 -0.00095 0.00000 -0.08967 -0.08947 -0.83066 D66 -2.88373 -0.00048 0.00000 -0.08499 -0.08484 -2.96857 D67 -1.03922 -0.00042 0.00000 -0.07725 -0.07528 -1.11450 D68 -2.93086 -0.00059 0.00000 -0.08219 -0.08062 -3.01148 D69 1.20978 -0.00012 0.00000 -0.07751 -0.07599 1.13379 D70 -3.09412 -0.00046 0.00000 -0.10486 -0.10486 3.08421 D71 1.29743 -0.00063 0.00000 -0.10981 -0.11020 1.18723 D72 -0.84511 -0.00015 0.00000 -0.10513 -0.10557 -0.95068 D73 -0.05807 -0.00034 0.00000 0.06661 0.06542 0.00735 D74 1.59683 0.00049 0.00000 0.07821 0.07794 1.67477 D75 -1.64640 0.00048 0.00000 0.09423 0.09434 -1.55206 D76 -1.66382 -0.00090 0.00000 -0.01339 -0.01434 -1.67817 D77 -0.00893 -0.00008 0.00000 -0.00180 -0.00182 -0.01075 D78 3.03103 -0.00008 0.00000 0.01423 0.01458 3.04561 D79 1.55825 -0.00074 0.00000 -0.00352 -0.00472 1.55353 D80 -3.07004 0.00008 0.00000 0.00808 0.00781 -3.06223 D81 -0.03008 0.00008 0.00000 0.02410 0.02420 -0.00588 D82 -1.82768 0.00028 0.00000 -0.00982 -0.00874 -1.83643 D83 1.32352 0.00000 0.00000 -0.00821 -0.00730 1.31622 D84 -0.00485 0.00021 0.00000 0.01259 0.01248 0.00763 D85 -3.13683 -0.00007 0.00000 0.01419 0.01393 -3.12290 D86 3.06368 0.00006 0.00000 0.00288 0.00271 3.06639 D87 -0.06831 -0.00022 0.00000 0.00448 0.00416 -0.06415 D88 1.84705 -0.00024 0.00000 -0.00721 -0.00839 1.83866 D89 -1.29135 -0.00010 0.00000 -0.01244 -0.01342 -1.30477 D90 0.01991 -0.00008 0.00000 -0.00960 -0.00941 0.01050 D91 -3.11849 0.00006 0.00000 -0.01483 -0.01444 -3.13293 D92 -3.02884 -0.00013 0.00000 -0.02480 -0.02479 -3.05363 D93 0.11594 0.00001 0.00000 -0.03003 -0.02983 0.08612 D94 0.01729 -0.00027 0.00000 -0.01854 -0.01823 -0.00094 D95 -3.13186 -0.00006 0.00000 -0.01994 -0.01953 3.13180 D96 -0.02267 0.00023 0.00000 0.01751 0.01715 -0.00552 D97 3.11640 0.00012 0.00000 0.02163 0.02114 3.13754 Item Value Threshold Converged? Maximum Force 0.007220 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.410645 0.001800 NO RMS Displacement 0.088518 0.001200 NO Predicted change in Energy=-1.051287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154706 -0.490117 2.214016 2 6 0 3.339753 -0.929736 0.076566 3 6 0 2.491517 1.380778 0.587990 4 6 0 2.282389 -1.247116 0.998136 5 6 0 0.199708 0.735106 -0.646259 6 6 0 0.080837 -0.605363 -0.455947 7 6 0 3.355079 0.617468 -0.280984 8 6 0 2.444127 1.052839 1.982766 9 6 0 -0.611630 1.417429 0.405372 10 8 0 -1.202236 0.433767 1.225015 11 6 0 -0.795581 -0.823803 0.729292 12 8 0 -1.209133 -1.805435 1.320952 13 8 0 -0.857286 2.580337 0.672844 14 1 0 2.924085 -0.796595 2.973953 15 1 0 1.141172 -0.622795 2.675671 16 1 0 3.283064 -1.520275 -0.871572 17 1 0 4.343780 -1.116837 0.547559 18 1 0 1.863698 2.188281 0.195938 19 1 0 1.523468 -1.998804 0.750684 20 1 0 0.702168 1.277283 -1.447292 21 1 0 0.455104 -1.430375 -1.061056 22 1 0 4.432753 0.912372 -0.151300 23 1 0 3.091464 0.760550 -1.359760 24 1 0 1.678821 1.651343 2.537893 25 1 0 3.445647 1.223167 2.465817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483202 0.000000 3 C 2.501530 2.513868 0.000000 4 C 1.437955 1.438068 2.667917 0.000000 5 C 3.674828 3.626853 2.681912 3.312220 0.000000 6 C 3.382738 3.318030 3.293317 2.715333 1.359120 7 C 2.982057 1.588054 1.443432 2.502695 3.178621 8 C 1.586806 2.892464 1.433594 2.507080 3.471331 9 C 3.816089 4.607681 3.108732 3.978255 1.493238 10 O 3.619494 4.879317 3.866063 3.875494 2.357523 11 C 3.319631 4.187871 3.960449 3.118553 2.304980 12 O 3.720623 4.796635 4.938015 3.550585 3.508432 13 O 4.568916 5.503753 3.558177 4.961126 2.502428 14 H 1.124001 2.930078 3.258971 2.125699 4.782706 15 H 1.121597 3.418087 3.193141 2.122799 3.710184 16 H 3.443148 1.118443 3.342600 2.138171 3.826826 17 H 2.821685 1.124683 3.109758 2.114078 4.693424 18 H 3.366176 3.451814 1.095410 3.552574 2.364292 19 H 2.194525 2.212743 3.519256 1.096462 3.343360 20 H 4.317261 3.761639 2.711983 3.853544 1.089989 21 H 3.807733 3.141023 3.843034 2.759136 2.219593 22 H 3.570881 2.154050 2.129401 3.257093 4.265569 23 H 3.900455 2.231982 2.130339 3.200780 2.978587 24 H 2.217480 3.934310 2.129743 3.337097 3.628510 25 H 2.159924 3.217875 2.112212 3.099928 4.523200 6 7 8 9 10 6 C 0.000000 7 C 3.499512 0.000000 8 C 3.779166 2.478698 0.000000 9 C 2.305010 4.104364 3.458142 0.000000 10 O 2.356205 4.803217 3.775367 1.410043 0.000000 11 C 1.490173 4.508425 3.948252 2.271977 1.411592 12 O 2.502312 5.410054 4.685513 3.403255 2.241267 13 O 3.507554 4.744119 3.866325 1.218296 2.243133 14 H 4.459243 3.574905 2.152491 4.899061 4.647483 15 H 3.306303 3.896337 2.232836 3.519813 2.951658 16 H 3.356198 2.218992 3.933443 5.042751 5.322769 17 H 4.409230 2.161441 3.221180 5.567658 5.798415 18 H 3.377572 2.217911 2.195195 2.601024 3.679302 19 H 2.340688 3.356190 3.417333 4.043332 3.684000 20 H 2.216568 2.972131 3.853581 2.275537 3.388141 21 H 1.089438 3.634835 4.403114 3.376139 3.383478 22 H 4.619037 1.124797 2.920377 5.100075 5.820344 23 H 3.427312 1.119697 3.417156 4.154525 5.022320 24 H 4.075458 3.438722 1.118958 3.138237 3.392142 25 H 4.816863 2.814248 1.124896 4.554631 4.874992 11 12 13 14 15 11 C 0.000000 12 O 1.218478 0.000000 13 O 3.405167 4.447341 0.000000 14 H 4.344556 4.564391 5.567544 0.000000 15 H 2.753145 2.959364 4.273781 1.816029 0.000000 16 H 4.436574 5.006826 6.028494 3.929458 4.239823 17 H 5.150916 5.648641 6.382467 2.829396 3.876808 18 H 4.053256 5.163111 2.790143 4.213227 3.817495 19 H 2.599823 2.798161 5.161646 2.889630 2.396900 20 H 3.375697 4.562827 2.936805 5.365193 4.560903 21 H 2.266603 2.929900 4.562301 4.772719 3.884070 22 H 5.578999 6.433108 5.607659 3.868314 4.602500 23 H 4.688649 5.680283 4.799555 4.608013 4.690626 24 H 3.939550 4.665891 3.282266 2.780869 2.340887 25 H 5.019324 5.670107 4.855089 2.147013 2.960104 16 17 18 19 20 16 H 0.000000 17 H 1.817089 0.000000 18 H 4.111881 4.147078 0.000000 19 H 2.440672 2.961973 4.237356 0.000000 20 H 3.849521 4.792972 2.208907 4.029687 0.000000 21 H 2.835727 4.219924 4.081524 2.178742 2.746203 22 H 2.785381 2.148024 2.889388 4.213367 3.966109 23 H 2.340342 2.954783 2.442544 3.811379 2.446101 24 H 4.925161 4.327386 2.409821 4.067165 4.120130 25 H 4.323317 3.156260 2.930249 4.125233 4.779333 21 22 23 24 25 21 H 0.000000 22 H 4.705084 0.000000 23 H 3.440896 1.811762 0.000000 24 H 4.893558 3.919436 4.240374 0.000000 25 H 5.331366 2.814298 3.869689 1.819397 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.224163 0.787685 1.433407 2 6 0 -2.474237 0.791478 -0.712192 3 6 0 -1.418542 -1.332643 0.120366 4 6 0 -1.435645 1.335219 0.120701 5 6 0 0.789353 -0.692415 -1.260923 6 6 0 0.792501 0.666570 -1.279767 7 6 0 -2.358483 -0.787959 -0.830070 8 6 0 -1.379951 -0.791394 1.447299 9 6 0 1.672801 -1.133721 -0.140866 10 8 0 2.186358 0.010720 0.503132 11 6 0 1.663411 1.138095 -0.166304 12 8 0 1.997486 2.230486 0.257680 13 8 0 2.023742 -2.216636 0.293162 14 1 0 -2.006416 1.140986 2.159105 15 1 0 -0.219647 1.075185 1.841168 16 1 0 -2.483537 1.231920 -1.740219 17 1 0 -3.483889 0.962950 -0.247315 18 1 0 -0.727831 -2.134645 -0.161831 19 1 0 -0.749523 2.101540 -0.259059 20 1 0 0.324992 -1.391894 -1.956032 21 1 0 0.338305 1.354035 -1.992490 22 1 0 -3.404012 -1.149713 -0.627161 23 1 0 -2.098993 -1.072285 -1.881519 24 1 0 -0.556942 -1.230400 2.065359 25 1 0 -2.355463 -0.969735 1.978300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1557586 0.7184606 0.5894626 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4606257070 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.014237 0.009067 -0.002425 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.669559387774E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 -0.000189511 0.000744664 0.002099058 2 6 0.000760465 0.000476838 -0.000316053 3 6 0.003478592 0.003603094 -0.005360623 4 6 -0.001490889 -0.003509470 -0.001331487 5 6 -0.000956523 -0.002414016 -0.000197564 6 6 0.000134116 0.001806411 -0.001686050 7 6 -0.001229169 0.000440286 0.000305379 8 6 -0.000281130 -0.000504502 0.004518419 9 6 0.000119405 0.000455127 -0.000967509 10 8 0.000998998 -0.000408578 -0.001117889 11 6 -0.001597397 0.000041792 0.001176274 12 8 -0.000148274 -0.000131418 0.000598175 13 8 -0.000238036 0.000413607 0.000951782 14 1 0.000295067 0.000118027 0.000069522 15 1 0.000187230 0.000123310 0.000211867 16 1 -0.000437867 0.000041358 0.000238632 17 1 0.000297246 0.000137450 -0.000098675 18 1 -0.000784832 -0.000777216 -0.000798083 19 1 0.000876854 -0.000546405 -0.000061868 20 1 -0.000142481 0.000304748 0.000508142 21 1 0.000558205 0.000111210 -0.000078537 22 1 -0.000254937 -0.000284590 0.000585960 23 1 0.000001196 0.000156800 0.000060840 24 1 -0.000115089 0.000013347 0.000372959 25 1 0.000158761 -0.000411873 0.000317329 ------------------------------------------------------------------- Cartesian Forces: Max 0.005360623 RMS 0.001294551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005391680 RMS 0.000592777 Search for a saddle point. Step number 53 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 41 42 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03562 -0.00033 0.00224 0.00262 0.00506 Eigenvalues --- 0.01013 0.01151 0.01393 0.01638 0.01797 Eigenvalues --- 0.02332 0.02464 0.02985 0.03433 0.03472 Eigenvalues --- 0.03674 0.03708 0.03801 0.03848 0.03965 Eigenvalues --- 0.04051 0.04158 0.04287 0.04391 0.04687 Eigenvalues --- 0.05117 0.05287 0.05486 0.06407 0.06683 Eigenvalues --- 0.06948 0.07185 0.07527 0.08524 0.08655 Eigenvalues --- 0.09517 0.09607 0.11563 0.11910 0.12780 Eigenvalues --- 0.14398 0.16614 0.16909 0.24730 0.28427 Eigenvalues --- 0.28625 0.31584 0.34464 0.35700 0.36637 Eigenvalues --- 0.37498 0.37701 0.37799 0.38073 0.38115 Eigenvalues --- 0.38344 0.38962 0.39402 0.40461 0.42789 Eigenvalues --- 0.43379 0.44919 0.45292 0.49745 0.50737 Eigenvalues --- 0.69553 0.94436 1.29226 1.31054 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D63 D54 1 -0.59294 -0.58215 -0.15153 0.13872 -0.13705 A15 D6 D27 D52 D62 1 0.13307 -0.12665 0.12618 -0.11854 0.11668 RFO step: Lambda0=3.608151147D-05 Lambda=-4.09469473D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06230589 RMS(Int)= 0.00236952 Iteration 2 RMS(Cart)= 0.00285789 RMS(Int)= 0.00064766 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00064766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71734 0.00296 0.00000 0.00183 0.00186 2.71920 R2 2.99863 0.00081 0.00000 -0.00180 -0.00198 2.99665 R3 2.12405 0.00022 0.00000 0.00133 0.00133 2.12538 R4 2.11951 -0.00010 0.00000 -0.00104 -0.00104 2.11847 R5 2.71755 0.00087 0.00000 0.00337 0.00356 2.72112 R6 3.00099 0.00067 0.00000 -0.00710 -0.00703 2.99395 R7 2.11355 -0.00020 0.00000 0.00085 0.00085 2.11440 R8 2.12534 0.00020 0.00000 0.00097 0.00097 2.12631 R9 5.06808 0.00088 0.00000 0.00534 0.00516 5.07324 R10 2.72769 -0.00130 0.00000 -0.00263 -0.00278 2.72491 R11 2.70910 0.00539 0.00000 0.00553 0.00536 2.71446 R12 2.07003 0.00016 0.00000 0.00090 0.00090 2.07093 R13 5.13124 0.00104 0.00000 -0.03771 -0.03746 5.09377 R14 2.07201 -0.00022 0.00000 -0.00177 -0.00177 2.07025 R15 2.56836 -0.00048 0.00000 -0.00024 -0.00017 2.56820 R16 2.82181 0.00000 0.00000 0.00137 0.00135 2.82316 R17 2.05978 -0.00029 0.00000 -0.00027 -0.00027 2.05952 R18 2.81602 0.00152 0.00000 0.00283 0.00281 2.81883 R19 2.05874 0.00015 0.00000 0.00011 0.00011 2.05885 R20 2.12556 -0.00025 0.00000 0.00080 0.00080 2.12636 R21 2.11592 -0.00004 0.00000 -0.00028 -0.00028 2.11564 R22 2.11452 0.00027 0.00000 0.00213 0.00213 2.11666 R23 2.12575 0.00022 0.00000 0.00010 0.00010 2.12585 R24 2.66459 -0.00033 0.00000 -0.00026 -0.00023 2.66437 R25 2.30225 0.00065 0.00000 0.00069 0.00069 2.30293 R26 2.66752 -0.00080 0.00000 -0.00183 -0.00179 2.66573 R27 2.30259 0.00045 0.00000 0.00066 0.00066 2.30325 A1 1.95247 0.00010 0.00000 0.01062 0.00728 1.95975 A2 1.94697 0.00014 0.00000 -0.01086 -0.00989 1.93708 A3 1.94551 0.00002 0.00000 0.00293 0.00375 1.94926 A4 1.81194 -0.00022 0.00000 0.00055 0.00148 1.81342 A5 1.91753 -0.00005 0.00000 -0.00785 -0.00662 1.91091 A6 1.88390 0.00001 0.00000 0.00411 0.00361 1.88751 A7 1.94594 0.00038 0.00000 0.01326 0.01054 1.95648 A8 1.97084 -0.00036 0.00000 -0.01082 -0.00997 1.96087 A9 1.92976 0.00012 0.00000 -0.00032 0.00021 1.92996 A10 1.90079 -0.00012 0.00000 0.00388 0.00496 1.90575 A11 1.82116 -0.00015 0.00000 -0.00396 -0.00326 1.81789 A12 1.88854 0.00014 0.00000 -0.00178 -0.00221 1.88633 A13 1.67788 -0.00033 0.00000 0.04200 0.04186 1.71973 A14 1.94382 0.00001 0.00000 -0.05693 -0.05679 1.88703 A15 1.07355 -0.00002 0.00000 -0.00804 -0.00756 1.06599 A16 2.07662 -0.00029 0.00000 0.00587 0.00534 2.08196 A17 2.11443 -0.00011 0.00000 -0.00254 -0.00206 2.11238 A18 2.09197 0.00039 0.00000 -0.00366 -0.00382 2.08815 A19 2.08400 -0.00045 0.00000 -0.00138 -0.00232 2.08168 A20 1.83008 0.00047 0.00000 0.01796 0.01761 1.84769 A21 2.08320 0.00053 0.00000 0.00587 0.00583 2.08903 A22 1.77298 -0.00070 0.00000 -0.01700 -0.01665 1.75633 A23 2.11250 -0.00007 0.00000 -0.00248 -0.00181 2.11068 A24 1.02393 0.00054 0.00000 0.02232 0.02237 1.04629 A25 1.82115 0.00027 0.00000 -0.00212 -0.00275 1.81840 A26 1.60099 -0.00007 0.00000 -0.01525 -0.01499 1.58600 A27 1.39441 -0.00035 0.00000 0.01059 0.01081 1.40523 A28 1.88025 0.00030 0.00000 0.00112 0.00113 1.88138 A29 2.25727 0.00006 0.00000 0.00238 0.00229 2.25956 A30 2.14211 -0.00035 0.00000 -0.00315 -0.00307 2.13905 A31 1.81025 0.00037 0.00000 0.00841 0.00803 1.81828 A32 1.58707 -0.00010 0.00000 -0.00535 -0.00518 1.58189 A33 1.41003 -0.00020 0.00000 -0.00402 -0.00382 1.40620 A34 1.88324 -0.00001 0.00000 -0.00086 -0.00086 1.88238 A35 2.26408 -0.00028 0.00000 -0.00220 -0.00221 2.26188 A36 2.13272 0.00029 0.00000 0.00319 0.00320 2.13592 A37 1.95400 0.00067 0.00000 0.01089 0.00773 1.96173 A38 1.81185 -0.00026 0.00000 0.00199 0.00282 1.81467 A39 1.91681 -0.00019 0.00000 -0.00653 -0.00530 1.91151 A40 1.94459 -0.00020 0.00000 -0.01024 -0.00940 1.93519 A41 1.95152 -0.00030 0.00000 0.00051 0.00136 1.95287 A42 1.87879 0.00028 0.00000 0.00310 0.00262 1.88141 A43 1.95007 -0.00040 0.00000 0.01291 0.00938 1.95945 A44 1.89975 -0.00013 0.00000 0.00366 0.00484 1.90458 A45 1.82042 -0.00005 0.00000 -0.00456 -0.00345 1.81697 A46 1.96376 0.00048 0.00000 -0.00978 -0.00861 1.95516 A47 1.93234 0.00015 0.00000 0.00072 0.00136 1.93371 A48 1.89115 -0.00009 0.00000 -0.00284 -0.00339 1.88777 A49 1.89462 -0.00050 0.00000 -0.00164 -0.00168 1.89294 A50 2.34668 0.00111 0.00000 0.00560 0.00559 2.35227 A51 2.04184 -0.00061 0.00000 -0.00386 -0.00386 2.03798 A52 1.87202 0.00107 0.00000 0.00210 0.00214 1.87416 A53 1.89458 -0.00086 0.00000 -0.00068 -0.00071 1.89387 A54 2.35169 0.00086 0.00000 0.00077 0.00077 2.35246 A55 2.03691 -0.00001 0.00000 -0.00008 -0.00008 2.03684 D1 0.68722 -0.00031 0.00000 0.07325 0.07287 0.76009 D2 -1.28200 0.00047 0.00000 0.08244 0.08242 -1.19958 D3 -2.36570 -0.00038 0.00000 0.04791 0.04786 -2.31784 D4 -1.33384 -0.00018 0.00000 0.07276 0.07276 -1.26108 D5 2.98013 0.00060 0.00000 0.08195 0.08231 3.06244 D6 1.89643 -0.00025 0.00000 0.04742 0.04775 1.94418 D7 2.84197 -0.00029 0.00000 0.07300 0.07241 2.91438 D8 0.87275 0.00049 0.00000 0.08219 0.08196 0.95471 D9 -0.21095 -0.00036 0.00000 0.04766 0.04740 -0.16354 D10 0.21037 -0.00026 0.00000 -0.14141 -0.14181 0.06857 D11 2.38967 -0.00001 0.00000 -0.14233 -0.14277 2.24690 D12 -1.87777 -0.00020 0.00000 -0.14624 -0.14624 -2.02401 D13 2.31211 -0.00018 0.00000 -0.14855 -0.14895 2.16316 D14 -1.79178 0.00006 0.00000 -0.14947 -0.14992 -1.94170 D15 0.22397 -0.00012 0.00000 -0.15337 -0.15338 0.07058 D16 -1.96008 -0.00031 0.00000 -0.14700 -0.14697 -2.10705 D17 0.21922 -0.00007 0.00000 -0.14792 -0.14794 0.07128 D18 2.23496 -0.00025 0.00000 -0.15183 -0.15140 2.08356 D19 -0.90364 -0.00018 0.00000 0.06789 0.06847 -0.83516 D20 1.09614 -0.00031 0.00000 0.07747 0.07742 1.17356 D21 2.14775 -0.00008 0.00000 0.09411 0.09420 2.24195 D22 -3.05038 -0.00005 0.00000 0.06076 0.06141 -2.98897 D23 -1.05060 -0.00018 0.00000 0.07033 0.07035 -0.98025 D24 0.00101 0.00005 0.00000 0.08697 0.08714 0.08814 D25 1.11404 -0.00006 0.00000 0.07083 0.07098 1.18502 D26 3.11382 -0.00019 0.00000 0.08041 0.07992 -3.08944 D27 -2.11776 0.00004 0.00000 0.09705 0.09671 -2.02105 D28 0.19882 0.00009 0.00000 -0.12458 -0.12483 0.07399 D29 2.29845 0.00004 0.00000 -0.12995 -0.13033 2.16812 D30 -1.97998 0.00014 0.00000 -0.12823 -0.12821 -2.10818 D31 2.38506 -0.00020 0.00000 -0.12637 -0.12659 2.25847 D32 -1.79849 -0.00025 0.00000 -0.13174 -0.13210 -1.93059 D33 0.20627 -0.00015 0.00000 -0.13002 -0.12997 0.07629 D34 -1.88454 -0.00016 0.00000 -0.12867 -0.12856 -2.01310 D35 0.21509 -0.00021 0.00000 -0.13404 -0.13406 0.08103 D36 2.21985 -0.00011 0.00000 -0.13232 -0.13194 2.08791 D37 1.12951 -0.00040 0.00000 -0.00692 -0.00792 1.12159 D38 3.02836 -0.00007 0.00000 -0.01029 -0.01119 3.01718 D39 -1.10867 -0.00039 0.00000 -0.01139 -0.01236 -1.12104 D40 -1.04217 0.00011 0.00000 -0.01398 -0.01303 -1.05519 D41 0.85668 0.00044 0.00000 -0.01734 -0.01629 0.84039 D42 3.00283 0.00012 0.00000 -0.01844 -0.01747 2.98536 D43 -3.02006 -0.00032 0.00000 -0.03224 -0.03249 -3.05255 D44 -1.12121 0.00001 0.00000 -0.03561 -0.03576 -1.15696 D45 1.02494 -0.00031 0.00000 -0.03671 -0.03693 0.98801 D46 -1.37528 0.00019 0.00000 0.09687 0.09657 -1.27871 D47 2.88750 0.00022 0.00000 0.09404 0.09422 2.98172 D48 0.78415 0.00022 0.00000 0.09685 0.09645 0.88060 D49 0.69450 -0.00015 0.00000 0.05890 0.05844 0.75294 D50 -1.32590 -0.00012 0.00000 0.05607 0.05609 -1.26981 D51 2.85393 -0.00012 0.00000 0.05888 0.05832 2.91225 D52 -2.42755 0.00041 0.00000 0.07922 0.07921 -2.34834 D53 1.83524 0.00044 0.00000 0.07639 0.07686 1.91210 D54 -0.26812 0.00043 0.00000 0.07920 0.07910 -0.18902 D55 1.01309 -0.00035 0.00000 0.10069 0.10026 1.11335 D56 -1.13014 -0.00023 0.00000 0.09345 0.09330 -1.03684 D57 3.03398 -0.00056 0.00000 0.10341 0.10262 3.13660 D58 -0.91310 0.00026 0.00000 0.08425 0.08466 -0.82844 D59 -3.05633 0.00037 0.00000 0.07702 0.07771 -2.97862 D60 1.10779 0.00005 0.00000 0.08697 0.08703 1.19481 D61 2.20921 -0.00030 0.00000 0.06421 0.06420 2.27340 D62 0.06598 -0.00018 0.00000 0.05698 0.05724 0.12322 D63 -2.05309 -0.00051 0.00000 0.06693 0.06656 -1.98653 D64 1.06632 -0.00006 0.00000 0.00337 0.00267 1.06899 D65 -0.83066 -0.00006 0.00000 0.00483 0.00416 -0.82650 D66 -2.96857 -0.00039 0.00000 0.00027 -0.00041 -2.96898 D67 -1.11450 0.00057 0.00000 0.00503 0.00554 -1.10895 D68 -3.01148 0.00056 0.00000 0.00649 0.00703 -3.00445 D69 1.13379 0.00023 0.00000 0.00194 0.00247 1.13626 D70 3.08421 0.00030 0.00000 0.00045 0.00064 3.08485 D71 1.18723 0.00029 0.00000 0.00191 0.00213 1.18936 D72 -0.95068 -0.00003 0.00000 -0.00265 -0.00244 -0.95312 D73 0.00735 0.00021 0.00000 -0.00830 -0.00821 -0.00086 D74 1.67477 0.00023 0.00000 -0.01142 -0.01130 1.66347 D75 -1.55206 0.00024 0.00000 -0.00943 -0.00927 -1.56132 D76 -1.67817 0.00010 0.00000 0.00875 0.00875 -1.66942 D77 -0.01075 0.00011 0.00000 0.00562 0.00566 -0.00509 D78 3.04561 0.00012 0.00000 0.00761 0.00770 3.05330 D79 1.55353 -0.00001 0.00000 0.00446 0.00432 1.55786 D80 -3.06223 0.00000 0.00000 0.00133 0.00123 -3.06100 D81 -0.00588 0.00001 0.00000 0.00332 0.00327 -0.00261 D82 -1.83643 -0.00032 0.00000 -0.00030 0.00015 -1.83627 D83 1.31622 -0.00045 0.00000 -0.01272 -0.01235 1.30387 D84 0.00763 -0.00002 0.00000 -0.00760 -0.00770 -0.00007 D85 -3.12290 -0.00015 0.00000 -0.02002 -0.02020 3.14008 D86 3.06639 0.00011 0.00000 -0.00332 -0.00333 3.06306 D87 -0.06415 -0.00002 0.00000 -0.01574 -0.01583 -0.07998 D88 1.83866 0.00018 0.00000 0.00508 0.00478 1.84345 D89 -1.30477 0.00036 0.00000 0.01300 0.01275 -1.29201 D90 0.01050 -0.00018 0.00000 -0.00190 -0.00185 0.00865 D91 -3.13293 0.00001 0.00000 0.00603 0.00612 -3.12681 D92 -3.05363 -0.00015 0.00000 -0.00341 -0.00341 -3.05704 D93 0.08612 0.00003 0.00000 0.00452 0.00456 0.09068 D94 -0.00094 -0.00009 0.00000 0.00628 0.00641 0.00547 D95 3.13180 0.00003 0.00000 0.01630 0.01642 -3.13497 D96 -0.00552 0.00016 0.00000 -0.00290 -0.00301 -0.00853 D97 3.13754 0.00001 0.00000 -0.00921 -0.00935 3.12819 Item Value Threshold Converged? Maximum Force 0.005392 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.298919 0.001800 NO RMS Displacement 0.062159 0.001200 NO Predicted change in Energy=-3.063028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182915 -0.496209 2.207343 2 6 0 3.309282 -0.936354 0.037601 3 6 0 2.495745 1.383650 0.572545 4 6 0 2.273040 -1.252111 0.986266 5 6 0 0.197250 0.728127 -0.649958 6 6 0 0.078991 -0.609640 -0.441722 7 6 0 3.400845 0.619085 -0.249333 8 6 0 2.368499 1.060092 1.966263 9 6 0 -0.591743 1.426554 0.409090 10 8 0 -1.176489 0.453302 1.244993 11 6 0 -0.782137 -0.811095 0.759497 12 8 0 -1.185694 -1.783679 1.373310 13 8 0 -0.818284 2.592394 0.682271 14 1 0 3.020642 -0.762760 2.908858 15 1 0 1.212147 -0.679423 2.737231 16 1 0 3.180351 -1.482025 -0.930663 17 1 0 4.320740 -1.199294 0.454594 18 1 0 1.878213 2.180322 0.142502 19 1 0 1.519911 -2.016065 0.764115 20 1 0 0.687735 1.261776 -1.463846 21 1 0 0.445940 -1.441067 -1.042626 22 1 0 4.470695 0.876274 -0.013962 23 1 0 3.235385 0.808644 -1.340242 24 1 0 1.520639 1.609944 2.449369 25 1 0 3.312856 1.313029 2.522796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483990 0.000000 3 C 2.510836 2.516033 0.000000 4 C 1.438937 1.439953 2.677311 0.000000 5 C 3.688635 3.595549 2.684642 3.302646 0.000000 6 C 3.384806 3.281962 3.292817 2.695509 1.359032 7 C 2.960150 1.584331 1.441960 2.509985 3.230388 8 C 1.585760 2.930973 1.436430 2.513123 3.416012 9 C 3.824848 4.575951 3.092109 3.964260 1.493952 10 O 3.621227 4.848823 3.847471 3.856763 2.356593 11 C 3.314656 4.156505 3.949223 3.095162 2.305421 12 O 3.701447 4.765174 4.922010 3.520682 3.509318 13 O 4.568644 5.468497 3.529290 4.942561 2.506320 14 H 1.124705 2.890945 3.215735 2.120079 4.781157 15 H 1.121044 3.428117 3.254191 2.125875 3.805819 16 H 3.437120 1.118891 3.307629 2.133235 3.723231 17 H 2.852499 1.125197 3.164825 2.116256 4.683818 18 H 3.394147 3.431127 1.095887 3.556603 2.358495 19 H 2.198282 2.212566 3.542177 1.095528 3.358515 20 H 4.336324 3.736125 2.725920 3.851735 1.089849 21 H 3.804226 3.101669 3.845712 2.736859 2.218431 22 H 3.471576 2.153406 2.121756 3.218721 4.323051 23 H 3.923734 2.224618 2.129895 3.253529 3.116607 24 H 2.221051 3.936940 2.127089 3.301232 3.483503 25 H 2.156298 3.352004 2.115689 3.165768 4.485029 6 7 8 9 10 6 C 0.000000 7 C 3.547040 0.000000 8 C 3.718635 2.483765 0.000000 9 C 2.306481 4.126292 3.364835 0.000000 10 O 2.356075 4.817934 3.668156 1.409923 0.000000 11 C 1.491662 4.534368 3.857996 2.272907 1.410645 12 O 2.504424 5.426102 4.590306 3.404129 2.240677 13 O 3.510198 4.750040 3.761938 1.218660 2.240688 14 H 4.461294 3.468173 2.153269 4.908286 4.675807 15 H 3.375597 3.923785 2.226534 3.620690 3.035691 16 H 3.258611 2.219796 3.938736 4.948076 5.240327 17 H 4.375329 2.155974 3.346821 5.570425 5.794423 18 H 3.370817 2.215718 2.195769 2.596135 3.678218 19 H 2.346982 3.392493 3.409986 4.054227 3.687762 20 H 2.217545 3.041227 3.825088 2.274226 3.386262 21 H 1.089499 3.688497 4.359523 3.377501 3.384392 22 H 4.655962 1.125222 2.893839 5.109800 5.801255 23 H 3.575149 1.119549 3.427490 4.253103 5.125851 24 H 3.919606 3.435108 1.120087 2.942538 3.172199 25 H 4.789876 2.859021 1.124952 4.441457 4.746171 11 12 13 14 15 11 C 0.000000 12 O 1.218829 0.000000 13 O 3.404557 4.445508 0.000000 14 H 4.368434 4.592760 5.563462 0.000000 15 H 2.811750 2.971413 4.364665 1.818532 0.000000 16 H 4.359828 4.945870 5.932244 3.909574 4.239274 17 H 5.126697 5.613052 6.390485 2.811446 3.891536 18 H 4.050521 5.159042 2.780692 4.197571 3.918469 19 H 2.598346 2.783059 5.168341 2.902222 2.403023 20 H 3.376473 4.564426 2.940145 5.353667 4.657500 21 H 2.269953 2.935363 4.565341 4.764810 3.931220 22 H 5.571149 6.402703 5.603847 3.651296 4.539536 23 H 4.813828 5.799089 4.868733 4.535446 4.788906 24 H 3.744312 4.472003 3.091668 2.844444 2.327924 25 H 4.938633 5.581027 4.700067 2.131509 2.903244 16 17 18 19 20 16 H 0.000000 17 H 1.816415 0.000000 18 H 4.032373 4.181524 0.000000 19 H 2.431981 2.933865 4.257282 0.000000 20 H 3.745112 4.789155 2.200300 4.049762 0.000000 21 H 2.737008 4.161033 4.070675 2.179070 2.746134 22 H 2.840230 2.133076 2.906198 4.204540 4.069590 23 H 2.327648 2.903660 2.433506 3.917927 2.590585 24 H 4.872323 4.439764 2.403087 3.998503 4.015993 25 H 4.444802 3.406619 2.911392 4.170190 4.773595 21 22 23 24 25 21 H 0.000000 22 H 4.756771 0.000000 23 H 3.595939 1.813720 0.000000 24 H 4.760008 3.912684 4.235987 0.000000 25 H 5.340083 2.822496 3.896597 1.818129 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.231256 0.795445 1.433868 2 6 0 -2.454165 0.781479 -0.728193 3 6 0 -1.408596 -1.341184 0.127092 4 6 0 -1.426859 1.336037 0.114763 5 6 0 0.782145 -0.685062 -1.279128 6 6 0 0.778028 0.673939 -1.287330 7 6 0 -2.404909 -0.801663 -0.764831 8 6 0 -1.274203 -0.789682 1.446605 9 6 0 1.663191 -1.132212 -0.158544 10 8 0 2.175411 0.010266 0.489731 11 6 0 1.648985 1.140623 -0.169880 12 8 0 1.974818 2.230805 0.267018 13 8 0 2.007353 -2.214554 0.283292 14 1 0 -2.070816 1.094023 2.120127 15 1 0 -0.268070 1.147117 1.887010 16 1 0 -2.404741 1.175315 -1.774313 17 1 0 -3.474138 1.015594 -0.314779 18 1 0 -0.730069 -2.137480 -0.199226 19 1 0 -0.756457 2.119347 -0.255597 20 1 0 0.322413 -1.383377 -1.978250 21 1 0 0.316957 1.362704 -1.994453 22 1 0 -3.438423 -1.113078 -0.447036 23 1 0 -2.252428 -1.146917 -1.818842 24 1 0 -0.364713 -1.177204 1.973149 25 1 0 -2.174349 -1.034500 2.075350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1554636 0.7263837 0.5940469 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.0813660684 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001004 -0.004646 -0.001442 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.686317570421E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9999 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 0.000173382 0.000054589 0.001383827 2 6 0.000115356 -0.000633993 0.000361520 3 6 0.000846903 0.001113442 -0.003257076 4 6 -0.000628157 -0.000904906 -0.001117980 5 6 -0.000785119 -0.000667270 0.000431578 6 6 -0.000104157 0.001201033 -0.000598717 7 6 -0.000379420 0.001507908 -0.000094764 8 6 0.000130011 -0.000193749 0.002984910 9 6 0.000542374 0.000076059 -0.000797152 10 8 0.000377614 -0.000350082 -0.000582915 11 6 -0.000542339 -0.000507471 0.000686698 12 8 -0.000116285 0.000268006 -0.000012529 13 8 -0.000041019 -0.000069472 0.000087895 14 1 -0.000051893 -0.000047313 0.000138643 15 1 0.000202096 0.000120841 0.000108619 16 1 -0.000106054 -0.000068844 0.000079989 17 1 0.000075226 -0.000088994 -0.000102381 18 1 -0.000050438 -0.000344875 -0.000590790 19 1 0.000233221 -0.000540172 0.000008569 20 1 -0.000051590 0.000073872 0.000350659 21 1 0.000206020 0.000046635 -0.000026425 22 1 -0.000105335 -0.000055670 0.000162751 23 1 -0.000014270 0.000124995 0.000022155 24 1 -0.000031506 0.000000860 0.000222188 25 1 0.000105379 -0.000115429 0.000150726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003257076 RMS 0.000692071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003454842 RMS 0.000362034 Search for a saddle point. Step number 54 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03540 0.00021 0.00074 0.00226 0.00402 Eigenvalues --- 0.01006 0.01136 0.01355 0.01588 0.01801 Eigenvalues --- 0.02340 0.02469 0.02975 0.03424 0.03458 Eigenvalues --- 0.03674 0.03705 0.03807 0.03849 0.03969 Eigenvalues --- 0.04052 0.04173 0.04284 0.04382 0.04665 Eigenvalues --- 0.05113 0.05282 0.05479 0.06392 0.06660 Eigenvalues --- 0.06906 0.07186 0.07528 0.08531 0.08663 Eigenvalues --- 0.09507 0.09611 0.11575 0.11890 0.12796 Eigenvalues --- 0.14393 0.16657 0.16942 0.24783 0.28487 Eigenvalues --- 0.28651 0.31657 0.34647 0.35693 0.36642 Eigenvalues --- 0.37507 0.37701 0.37799 0.38073 0.38115 Eigenvalues --- 0.38344 0.38961 0.39413 0.40469 0.42802 Eigenvalues --- 0.43437 0.44980 0.45293 0.49821 0.50751 Eigenvalues --- 0.69560 0.94384 1.29227 1.31055 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D54 D63 1 -0.59684 -0.58047 -0.15061 -0.13617 0.13562 A15 D6 D27 D52 D62 1 0.13145 -0.12863 0.12585 -0.11808 0.11394 RFO step: Lambda0=3.347557491D-06 Lambda=-1.87409814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03606858 RMS(Int)= 0.00052130 Iteration 2 RMS(Cart)= 0.00067776 RMS(Int)= 0.00014124 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71920 0.00173 0.00000 0.00954 0.00950 2.72870 R2 2.99665 0.00060 0.00000 0.00175 0.00184 2.99849 R3 2.12538 0.00006 0.00000 -0.00051 -0.00051 2.12487 R4 2.11847 -0.00014 0.00000 -0.00180 -0.00180 2.11667 R5 2.72112 0.00018 0.00000 -0.00188 -0.00195 2.71917 R6 2.99395 0.00116 0.00000 0.01132 0.01111 3.00506 R7 2.11440 -0.00002 0.00000 -0.00008 -0.00008 2.11431 R8 2.12631 0.00005 0.00000 -0.00095 -0.00095 2.12536 R9 5.07324 0.00030 0.00000 -0.04130 -0.04123 5.03201 R10 2.72491 -0.00085 0.00000 -0.00475 -0.00485 2.72006 R11 2.71446 0.00345 0.00000 0.01708 0.01719 2.73165 R12 2.07093 0.00001 0.00000 -0.00064 -0.00064 2.07029 R13 5.09377 0.00056 0.00000 0.01661 0.01660 5.11037 R14 2.07025 0.00021 0.00000 0.00093 0.00093 2.07118 R15 2.56820 -0.00032 0.00000 -0.00140 -0.00123 2.56696 R16 2.82316 -0.00093 0.00000 -0.00597 -0.00595 2.81721 R17 2.05952 -0.00025 0.00000 -0.00024 -0.00024 2.05927 R18 2.81883 0.00044 0.00000 0.00253 0.00255 2.82138 R19 2.05885 0.00005 0.00000 0.00030 0.00030 2.05915 R20 2.12636 -0.00008 0.00000 -0.00059 -0.00059 2.12577 R21 2.11564 0.00000 0.00000 -0.00078 -0.00078 2.11486 R22 2.11666 0.00012 0.00000 -0.00059 -0.00059 2.11607 R23 2.12585 0.00014 0.00000 -0.00035 -0.00035 2.12550 R24 2.66437 -0.00004 0.00000 0.00022 0.00018 2.66455 R25 2.30293 -0.00004 0.00000 -0.00011 -0.00011 2.30282 R26 2.66573 -0.00048 0.00000 -0.00137 -0.00141 2.66432 R27 2.30325 -0.00018 0.00000 -0.00074 -0.00074 2.30251 A1 1.95975 -0.00006 0.00000 -0.00323 -0.00372 1.95603 A2 1.93708 0.00007 0.00000 -0.00200 -0.00190 1.93518 A3 1.94926 0.00011 0.00000 0.00288 0.00304 1.95230 A4 1.81342 0.00005 0.00000 0.00192 0.00211 1.81552 A5 1.91091 -0.00008 0.00000 -0.00113 -0.00100 1.90991 A6 1.88751 -0.00010 0.00000 0.00160 0.00153 1.88903 A7 1.95648 0.00023 0.00000 0.00079 0.00050 1.95697 A8 1.96087 -0.00015 0.00000 -0.00221 -0.00209 1.95878 A9 1.92996 -0.00002 0.00000 0.00481 0.00486 1.93483 A10 1.90575 -0.00011 0.00000 -0.00078 -0.00076 1.90499 A11 1.81789 0.00006 0.00000 -0.00257 -0.00240 1.81549 A12 1.88633 0.00001 0.00000 -0.00009 -0.00014 1.88619 A13 1.71973 -0.00023 0.00000 -0.02264 -0.02259 1.69714 A14 1.88703 0.00021 0.00000 0.03316 0.03297 1.91999 A15 1.06599 -0.00002 0.00000 0.01414 0.01429 1.08028 A16 2.08196 -0.00009 0.00000 -0.00488 -0.00470 2.07727 A17 2.11238 -0.00029 0.00000 0.00171 0.00177 2.11414 A18 2.08815 0.00038 0.00000 0.00405 0.00353 2.09168 A19 2.08168 -0.00010 0.00000 -0.00455 -0.00425 2.07743 A20 1.84769 0.00046 0.00000 0.03980 0.03946 1.88715 A21 2.08903 0.00026 0.00000 0.00026 0.00038 2.08941 A22 1.75633 -0.00049 0.00000 -0.03640 -0.03615 1.72018 A23 2.11068 -0.00014 0.00000 0.00366 0.00318 2.11386 A24 1.04629 0.00025 0.00000 -0.00954 -0.00907 1.03723 A25 1.81840 0.00018 0.00000 0.01030 0.01015 1.82855 A26 1.58600 0.00006 0.00000 0.00291 0.00284 1.58883 A27 1.40523 -0.00026 0.00000 -0.00817 -0.00800 1.39723 A28 1.88138 0.00015 0.00000 0.00146 0.00142 1.88280 A29 2.25956 0.00006 0.00000 -0.00282 -0.00275 2.25681 A30 2.13905 -0.00022 0.00000 0.00104 0.00100 2.14005 A31 1.81828 0.00018 0.00000 -0.00758 -0.00786 1.81042 A32 1.58189 0.00001 0.00000 0.01982 0.02002 1.60191 A33 1.40620 -0.00011 0.00000 -0.01065 -0.01068 1.39553 A34 1.88238 0.00011 0.00000 0.00051 0.00045 1.88283 A35 2.26188 -0.00013 0.00000 -0.00294 -0.00290 2.25898 A36 2.13592 0.00002 0.00000 0.00256 0.00259 2.13851 A37 1.96173 0.00008 0.00000 -0.00075 -0.00105 1.96068 A38 1.81467 0.00000 0.00000 -0.00406 -0.00392 1.81075 A39 1.91151 0.00002 0.00000 -0.00248 -0.00243 1.90908 A40 1.93519 -0.00002 0.00000 0.00002 0.00010 1.93529 A41 1.95287 -0.00013 0.00000 0.00378 0.00384 1.95672 A42 1.88141 0.00006 0.00000 0.00308 0.00302 1.88443 A43 1.95945 -0.00029 0.00000 0.00217 0.00183 1.96128 A44 1.90458 -0.00012 0.00000 0.00192 0.00200 1.90658 A45 1.81697 0.00012 0.00000 -0.00206 -0.00191 1.81506 A46 1.95516 0.00027 0.00000 -0.00180 -0.00172 1.95344 A47 1.93371 0.00008 0.00000 -0.00090 -0.00080 1.93290 A48 1.88777 -0.00008 0.00000 0.00067 0.00062 1.88838 A49 1.89294 -0.00010 0.00000 -0.00084 -0.00080 1.89214 A50 2.35227 0.00018 0.00000 0.00373 0.00371 2.35598 A51 2.03798 -0.00008 0.00000 -0.00289 -0.00291 2.03506 A52 1.87416 0.00041 0.00000 0.00242 0.00241 1.87657 A53 1.89387 -0.00057 0.00000 -0.00362 -0.00358 1.89029 A54 2.35246 0.00052 0.00000 0.00357 0.00355 2.35601 A55 2.03684 0.00004 0.00000 0.00006 0.00004 2.03687 D1 0.76009 0.00000 0.00000 0.02918 0.02922 0.78931 D2 -1.19958 0.00034 0.00000 0.04895 0.04902 -1.15057 D3 -2.31784 -0.00019 0.00000 0.04019 0.04027 -2.27757 D4 -1.26108 -0.00007 0.00000 0.03008 0.03012 -1.23096 D5 3.06244 0.00026 0.00000 0.04985 0.04991 3.11235 D6 1.94418 -0.00027 0.00000 0.04109 0.04117 1.98535 D7 2.91438 -0.00007 0.00000 0.02745 0.02741 2.94179 D8 0.95471 0.00026 0.00000 0.04722 0.04720 1.00191 D9 -0.16354 -0.00026 0.00000 0.03847 0.03846 -0.12509 D10 0.06857 -0.00008 0.00000 -0.03557 -0.03553 0.03304 D11 2.24690 -0.00001 0.00000 -0.03494 -0.03497 2.21193 D12 -2.02401 -0.00010 0.00000 -0.03436 -0.03434 -2.05835 D13 2.16316 0.00001 0.00000 -0.03847 -0.03845 2.12470 D14 -1.94170 0.00007 0.00000 -0.03784 -0.03789 -1.97959 D15 0.07058 -0.00001 0.00000 -0.03726 -0.03727 0.03331 D16 -2.10705 -0.00011 0.00000 -0.03615 -0.03607 -2.14312 D17 0.07128 -0.00005 0.00000 -0.03552 -0.03551 0.03577 D18 2.08356 -0.00013 0.00000 -0.03494 -0.03488 2.04868 D19 -0.83516 -0.00031 0.00000 0.00388 0.00378 -0.83138 D20 1.17356 -0.00013 0.00000 0.02533 0.02517 1.19872 D21 2.24195 -0.00011 0.00000 -0.00740 -0.00753 2.23442 D22 -2.98897 -0.00022 0.00000 0.00598 0.00600 -2.98297 D23 -0.98025 -0.00004 0.00000 0.02743 0.02738 -0.95287 D24 0.08814 -0.00001 0.00000 -0.00531 -0.00532 0.08283 D25 1.18502 -0.00011 0.00000 0.00422 0.00419 1.18921 D26 -3.08944 0.00007 0.00000 0.02567 0.02557 -3.06388 D27 -2.02105 0.00010 0.00000 -0.00707 -0.00713 -2.02818 D28 0.07399 0.00000 0.00000 -0.02960 -0.02965 0.04434 D29 2.16812 0.00002 0.00000 -0.03249 -0.03248 2.13564 D30 -2.10818 0.00010 0.00000 -0.03210 -0.03206 -2.14024 D31 2.25847 -0.00012 0.00000 -0.03247 -0.03256 2.22590 D32 -1.93059 -0.00010 0.00000 -0.03535 -0.03540 -1.96599 D33 0.07629 -0.00002 0.00000 -0.03497 -0.03497 0.04132 D34 -2.01310 -0.00013 0.00000 -0.03421 -0.03426 -2.04737 D35 0.08103 -0.00011 0.00000 -0.03710 -0.03710 0.04392 D36 2.08791 -0.00004 0.00000 -0.03671 -0.03668 2.05123 D37 1.12159 -0.00001 0.00000 0.02868 0.02876 1.15035 D38 3.01718 0.00019 0.00000 0.03203 0.03208 3.04926 D39 -1.12104 -0.00002 0.00000 0.03327 0.03329 -1.08775 D40 -1.05519 0.00012 0.00000 0.03199 0.03231 -1.02288 D41 0.84039 0.00032 0.00000 0.03534 0.03564 0.87603 D42 2.98536 0.00011 0.00000 0.03658 0.03684 3.02220 D43 -3.05255 -0.00021 0.00000 0.04100 0.04085 -3.01169 D44 -1.15696 -0.00002 0.00000 0.04435 0.04418 -1.11278 D45 0.98801 -0.00022 0.00000 0.04559 0.04539 1.03339 D46 -1.27871 0.00003 0.00000 -0.00139 -0.00124 -1.27995 D47 2.98172 -0.00001 0.00000 0.00414 0.00424 2.98596 D48 0.88060 0.00002 0.00000 -0.00235 -0.00231 0.87829 D49 0.75294 0.00009 0.00000 0.02136 0.02140 0.77434 D50 -1.26981 0.00005 0.00000 0.02689 0.02687 -1.24294 D51 2.91225 0.00008 0.00000 0.02040 0.02032 2.93258 D52 -2.34834 0.00014 0.00000 -0.00410 -0.00399 -2.35233 D53 1.91210 0.00011 0.00000 0.00143 0.00148 1.91358 D54 -0.18902 0.00013 0.00000 -0.00506 -0.00507 -0.19409 D55 1.11335 -0.00030 0.00000 0.00465 0.00452 1.11787 D56 -1.03684 -0.00013 0.00000 0.00186 0.00181 -1.03502 D57 3.13660 -0.00027 0.00000 0.00286 0.00276 3.13936 D58 -0.82844 -0.00011 0.00000 0.01224 0.01223 -0.81621 D59 -2.97862 0.00006 0.00000 0.00945 0.00952 -2.96911 D60 1.19481 -0.00008 0.00000 0.01046 0.01046 1.20528 D61 2.27340 -0.00018 0.00000 0.03730 0.03725 2.31065 D62 0.12322 -0.00001 0.00000 0.03450 0.03454 0.15775 D63 -1.98653 -0.00015 0.00000 0.03551 0.03548 -1.95105 D64 1.06899 0.00004 0.00000 0.00079 0.00031 1.06930 D65 -0.82650 -0.00010 0.00000 -0.00437 -0.00471 -0.83121 D66 -2.96898 -0.00012 0.00000 -0.00420 -0.00444 -2.97342 D67 -1.10895 0.00019 0.00000 0.00628 0.00631 -1.10265 D68 -3.00445 0.00006 0.00000 0.00113 0.00128 -3.00316 D69 1.13626 0.00003 0.00000 0.00129 0.00155 1.13781 D70 3.08485 0.00011 0.00000 -0.01940 -0.01968 3.06518 D71 1.18936 -0.00002 0.00000 -0.02455 -0.02470 1.16466 D72 -0.95312 -0.00005 0.00000 -0.02439 -0.02443 -0.97755 D73 -0.00086 0.00013 0.00000 -0.01725 -0.01746 -0.01832 D74 1.66347 0.00023 0.00000 0.00184 0.00171 1.66518 D75 -1.56132 0.00016 0.00000 0.00379 0.00371 -1.55761 D76 -1.66942 -0.00005 0.00000 -0.02441 -0.02451 -1.69393 D77 -0.00509 0.00006 0.00000 -0.00533 -0.00535 -0.01044 D78 3.05330 -0.00002 0.00000 -0.00337 -0.00334 3.04996 D79 1.55786 -0.00005 0.00000 -0.02025 -0.02038 1.53748 D80 -3.06100 0.00005 0.00000 -0.00117 -0.00121 -3.06221 D81 -0.00261 -0.00002 0.00000 0.00078 0.00079 -0.00181 D82 -1.83627 -0.00025 0.00000 -0.01066 -0.01051 -1.84678 D83 1.30387 -0.00019 0.00000 -0.00760 -0.00747 1.29640 D84 -0.00007 -0.00003 0.00000 0.00134 0.00132 0.00126 D85 3.14008 0.00004 0.00000 0.00440 0.00436 -3.13874 D86 3.06306 -0.00001 0.00000 -0.00270 -0.00270 3.06036 D87 -0.07998 0.00006 0.00000 0.00036 0.00034 -0.07964 D88 1.84345 0.00014 0.00000 0.00636 0.00620 1.84965 D89 -1.29201 0.00009 0.00000 0.00459 0.00447 -1.28754 D90 0.00865 -0.00007 0.00000 0.00763 0.00766 0.01631 D91 -3.12681 -0.00012 0.00000 0.00587 0.00593 -3.12088 D92 -3.05704 0.00001 0.00000 0.00616 0.00613 -3.05091 D93 0.09068 -0.00004 0.00000 0.00439 0.00440 0.09508 D94 0.00547 -0.00002 0.00000 0.00348 0.00353 0.00900 D95 -3.13497 -0.00007 0.00000 0.00104 0.00112 -3.13385 D96 -0.00853 0.00005 0.00000 -0.00666 -0.00670 -0.01524 D97 3.12819 0.00009 0.00000 -0.00524 -0.00531 3.12287 Item Value Threshold Converged? Maximum Force 0.003455 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.169845 0.001800 NO RMS Displacement 0.036011 0.001200 NO Predicted change in Energy=-9.825201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232736 -0.507913 2.238565 2 6 0 3.283059 -0.933757 0.027813 3 6 0 2.474139 1.383578 0.590127 4 6 0 2.277180 -1.256735 1.004741 5 6 0 0.221461 0.716510 -0.663310 6 6 0 0.086659 -0.617681 -0.446615 7 6 0 3.374894 0.630591 -0.242647 8 6 0 2.375432 1.053346 1.993960 9 6 0 -0.592091 1.431060 0.361406 10 8 0 -1.208769 0.470695 1.189392 11 6 0 -0.807299 -0.802116 0.734868 12 8 0 -1.232312 -1.763010 1.351828 13 8 0 -0.822594 2.600150 0.616519 14 1 0 3.110520 -0.762401 2.893607 15 1 0 1.294387 -0.710411 2.815715 16 1 0 3.116459 -1.464836 -0.942762 17 1 0 4.307756 -1.206009 0.403060 18 1 0 1.857154 2.187854 0.174552 19 1 0 1.507017 -2.008492 0.797447 20 1 0 0.738658 1.236114 -1.469542 21 1 0 0.464565 -1.455540 -1.031874 22 1 0 4.445377 0.880760 -0.004094 23 1 0 3.208108 0.829729 -1.331222 24 1 0 1.522760 1.583884 2.489319 25 1 0 3.322219 1.328100 2.535439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.484341 0.000000 3 C 2.520588 2.518053 0.000000 4 C 1.443965 1.438922 2.679916 0.000000 5 C 3.737020 3.546042 2.662826 3.301828 0.000000 6 C 3.439170 3.246839 3.283281 2.704294 1.358379 7 C 2.959245 1.590210 1.439396 2.514548 3.182527 8 C 1.586733 2.939064 1.445525 2.514892 3.437169 9 C 3.906788 4.551971 3.075115 3.983822 1.490802 10 O 3.728591 4.847502 3.841391 3.894862 2.353399 11 C 3.404332 4.153106 3.945383 3.129460 2.306399 12 O 3.790531 4.777996 4.921278 3.562767 3.510307 13 O 4.650390 5.448988 3.514142 4.963353 2.505217 14 H 1.124433 2.876092 3.211888 2.122885 4.815132 15 H 1.120092 3.431777 3.275644 2.131661 3.910356 16 H 3.437661 1.118846 3.297846 2.130836 3.635571 17 H 2.856944 1.124694 3.178539 2.118451 4.640155 18 H 3.415900 3.434995 1.095551 3.568029 2.354221 19 H 2.203458 2.213982 3.533333 1.096020 3.348447 20 H 4.361647 3.663932 2.697384 3.834504 1.089721 21 H 3.836691 3.055995 3.837951 2.733659 2.216471 22 H 3.442922 2.155104 2.119364 3.207446 4.278202 23 H 3.934974 2.227662 2.130034 3.267519 3.062513 24 H 2.223186 3.936519 2.133582 3.292755 3.519202 25 H 2.155469 3.377235 2.122865 3.180647 4.496747 6 7 8 9 10 6 C 0.000000 7 C 3.523106 0.000000 8 C 3.739949 2.485971 0.000000 9 C 2.304547 4.091772 3.407946 0.000000 10 O 2.353553 4.804817 3.719315 1.410019 0.000000 11 C 1.493011 4.527574 3.893306 2.274393 1.409900 12 O 2.507162 5.431208 4.621689 3.404835 2.239727 13 O 3.508764 4.715531 3.810160 1.218600 2.238726 14 H 4.507967 3.441861 2.155611 4.993260 4.804283 15 H 3.479943 3.934510 2.225933 3.764084 3.210253 16 H 3.184890 2.224357 3.938870 4.882664 5.196148 17 H 4.345773 2.158766 3.371873 5.564565 5.819081 18 H 3.375133 2.214194 2.205894 2.570303 3.657652 19 H 2.345093 3.396398 3.400094 4.053012 3.698037 20 H 2.215409 2.970130 3.835138 2.271842 3.383529 21 H 1.089656 3.666721 4.370537 3.374939 3.382965 22 H 4.630288 1.124912 2.882131 5.080601 5.793266 23 H 3.552601 1.119138 3.435141 4.203345 5.098157 24 H 3.940683 3.435520 1.119777 3.003992 3.223391 25 H 4.811191 2.864795 1.124764 4.478710 4.803836 11 12 13 14 15 11 C 0.000000 12 O 1.218438 0.000000 13 O 3.404358 4.443615 0.000000 14 H 4.473370 4.715770 5.653430 0.000000 15 H 2.958955 3.104051 4.503097 1.818546 0.000000 16 H 4.318509 4.926039 5.871253 3.900151 4.244438 17 H 5.141694 5.648253 6.391628 2.798748 3.891904 18 H 4.043908 5.151709 2.747067 4.203355 3.961362 19 H 2.610616 2.805623 5.167146 2.918536 2.409072 20 H 3.376950 4.565040 2.941046 5.353211 4.739327 21 H 2.272879 2.942101 4.563179 4.784446 4.005965 22 H 5.564957 6.408134 5.576108 3.588661 4.517951 23 H 4.801577 5.799860 4.814006 4.515926 4.819901 24 H 3.768324 4.481741 3.168733 2.861727 2.328621 25 H 4.983251 5.630244 4.741291 2.131500 2.888976 16 17 18 19 20 16 H 0.000000 17 H 1.815879 0.000000 18 H 4.021987 4.192371 0.000000 19 H 2.431912 2.940010 4.256749 0.000000 20 H 3.636835 4.712650 2.204515 4.032008 0.000000 21 H 2.653407 4.109918 4.082780 2.176896 2.740745 22 H 2.854635 2.130568 2.905049 4.198119 4.001698 23 H 2.329019 2.891573 2.436583 3.934519 2.506485 24 H 4.859398 4.460065 2.415522 3.970874 4.050721 25 H 4.465502 3.455435 2.908501 4.177130 4.766878 21 22 23 24 25 21 H 0.000000 22 H 4.728794 0.000000 23 H 3.583169 1.815133 0.000000 24 H 4.770395 3.905532 4.243310 0.000000 25 H 5.351687 2.812618 3.900316 1.818132 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.321166 0.822983 1.438124 2 6 0 -2.423030 0.761065 -0.787637 3 6 0 -1.389070 -1.338065 0.142508 4 6 0 -1.446583 1.340831 0.096059 5 6 0 0.779529 -0.686716 -1.258764 6 6 0 0.785624 0.671540 -1.275985 7 6 0 -2.364382 -0.828061 -0.785136 8 6 0 -1.313260 -0.763472 1.466758 9 6 0 1.665638 -1.134256 -0.146555 10 8 0 2.191817 0.008113 0.490848 11 6 0 1.665539 1.140066 -0.164539 12 8 0 1.999462 2.228548 0.269389 13 8 0 2.010320 -2.214956 0.298716 14 1 0 -2.214996 1.102253 2.060559 15 1 0 -0.402975 1.209471 1.950137 16 1 0 -2.315454 1.130622 -1.838195 17 1 0 -3.466721 0.995749 -0.440407 18 1 0 -0.699771 -2.139886 -0.144167 19 1 0 -0.754499 2.115084 -0.254387 20 1 0 0.309709 -1.383753 -1.952233 21 1 0 0.324136 1.356739 -1.986535 22 1 0 -3.403851 -1.133477 -0.482397 23 1 0 -2.186525 -1.194801 -1.827412 24 1 0 -0.409720 -1.117929 2.025216 25 1 0 -2.225154 -1.029205 2.069195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501553 0.7208280 0.5915209 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3891470377 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.004766 0.006256 -0.000759 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.687504395694E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9999 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 0.000286667 -0.000182023 -0.002871481 2 6 -0.000141126 0.000075084 -0.000328975 3 6 0.000891296 0.000173221 0.004475823 4 6 -0.000727160 0.001669259 0.002322533 5 6 0.000262978 -0.000462458 -0.001222674 6 6 -0.000116749 -0.000759077 0.000286121 7 6 -0.000028492 -0.000697448 0.000133316 8 6 -0.000043734 -0.000251135 -0.003724612 9 6 -0.000913230 0.000485875 0.000748770 10 8 -0.000202085 -0.000053246 0.000600012 11 6 0.000219132 0.000428789 -0.000969262 12 8 -0.000085348 -0.000375272 0.000017562 13 8 0.000107699 0.000468744 -0.000052330 14 1 -0.000155178 -0.000266812 0.000049441 15 1 0.000239792 0.000112289 -0.000026371 16 1 0.000010884 0.000062973 -0.000069974 17 1 0.000024594 0.000066204 0.000074131 18 1 -0.000451719 -0.000507804 0.000124689 19 1 0.000615456 -0.000202462 0.000426531 20 1 -0.000020159 0.000261756 0.000054852 21 1 0.000035204 -0.000049206 0.000208173 22 1 0.000068881 -0.000186471 0.000110695 23 1 0.000045715 0.000109568 -0.000017527 24 1 0.000133479 -0.000029848 -0.000088922 25 1 -0.000056797 0.000109502 -0.000260521 ------------------------------------------------------------------- Cartesian Forces: Max 0.004475823 RMS 0.000895201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004123693 RMS 0.000432448 Search for a saddle point. Step number 55 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 51 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03529 -0.00197 0.00174 0.00221 0.00409 Eigenvalues --- 0.00962 0.01135 0.01357 0.01594 0.01802 Eigenvalues --- 0.02344 0.02475 0.02973 0.03419 0.03449 Eigenvalues --- 0.03677 0.03708 0.03806 0.03847 0.03973 Eigenvalues --- 0.04059 0.04173 0.04284 0.04388 0.04659 Eigenvalues --- 0.05105 0.05280 0.05479 0.06395 0.06657 Eigenvalues --- 0.06898 0.07185 0.07528 0.08531 0.08665 Eigenvalues --- 0.09507 0.09605 0.11576 0.11879 0.12788 Eigenvalues --- 0.14393 0.16655 0.16922 0.24798 0.28529 Eigenvalues --- 0.28668 0.31717 0.34679 0.35704 0.36631 Eigenvalues --- 0.37509 0.37701 0.37799 0.38073 0.38116 Eigenvalues --- 0.38344 0.38966 0.39412 0.40475 0.42810 Eigenvalues --- 0.43445 0.44987 0.45300 0.49859 0.50773 Eigenvalues --- 0.69542 0.94352 1.29228 1.31055 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D6 D54 1 -0.59910 -0.57254 -0.15217 -0.13859 -0.13643 A15 D27 D63 D9 D52 1 0.12819 0.12592 0.12581 -0.12303 -0.11862 RFO step: Lambda0=1.117951013D-05 Lambda=-2.03720319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06531917 RMS(Int)= 0.00250440 Iteration 2 RMS(Cart)= 0.00309549 RMS(Int)= 0.00071430 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00071430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72870 -0.00289 0.00000 -0.02590 -0.02628 2.70242 R2 2.99849 -0.00063 0.00000 -0.01110 -0.01144 2.98705 R3 2.12487 -0.00003 0.00000 0.00197 0.00197 2.12684 R4 2.11667 -0.00023 0.00000 -0.00011 -0.00011 2.11655 R5 2.71917 -0.00012 0.00000 0.00430 0.00395 2.72312 R6 3.00506 -0.00065 0.00000 0.00399 0.00411 3.00917 R7 2.11431 0.00003 0.00000 0.00028 0.00028 2.11460 R8 2.12536 0.00003 0.00000 0.00016 0.00016 2.12553 R9 5.03201 0.00053 0.00000 -0.01335 -0.01289 5.01912 R10 2.72006 0.00017 0.00000 0.00526 0.00571 2.72577 R11 2.73165 -0.00412 0.00000 -0.03185 -0.03174 2.69990 R12 2.07029 -0.00017 0.00000 0.00083 0.00083 2.07113 R13 5.11037 0.00018 0.00000 -0.06094 -0.06129 5.04909 R14 2.07118 -0.00037 0.00000 -0.00051 -0.00051 2.07066 R15 2.56696 0.00044 0.00000 0.00202 0.00203 2.56900 R16 2.81721 0.00137 0.00000 0.01279 0.01274 2.82995 R17 2.05927 0.00007 0.00000 0.00001 0.00001 2.05929 R18 2.82138 -0.00039 0.00000 -0.00689 -0.00698 2.81440 R19 2.05915 -0.00006 0.00000 -0.00015 -0.00015 2.05900 R20 2.12577 0.00005 0.00000 -0.00006 -0.00006 2.12571 R21 2.11486 0.00003 0.00000 -0.00114 -0.00114 2.11373 R22 2.11607 -0.00016 0.00000 0.00226 0.00226 2.11833 R23 2.12550 -0.00015 0.00000 0.00164 0.00164 2.12713 R24 2.66455 0.00025 0.00000 0.00072 0.00091 2.66546 R25 2.30282 0.00042 0.00000 0.00038 0.00038 2.30320 R26 2.66432 0.00037 0.00000 0.00262 0.00279 2.66712 R27 2.30251 0.00033 0.00000 0.00138 0.00138 2.30389 A1 1.95603 0.00028 0.00000 0.00337 0.00002 1.95605 A2 1.93518 -0.00018 0.00000 -0.00241 -0.00162 1.93356 A3 1.95230 0.00000 0.00000 0.00608 0.00706 1.95936 A4 1.81552 0.00009 0.00000 0.00879 0.00977 1.82529 A5 1.90991 -0.00016 0.00000 -0.00871 -0.00754 1.90238 A6 1.88903 -0.00003 0.00000 -0.00754 -0.00802 1.88101 A7 1.95697 -0.00024 0.00000 -0.00169 -0.00580 1.95117 A8 1.95878 0.00009 0.00000 0.00032 0.00144 1.96022 A9 1.93483 0.00008 0.00000 0.00045 0.00149 1.93631 A10 1.90499 0.00023 0.00000 0.00779 0.00919 1.91418 A11 1.81549 -0.00017 0.00000 -0.00567 -0.00441 1.81108 A12 1.88619 0.00000 0.00000 -0.00152 -0.00212 1.88407 A13 1.69714 0.00008 0.00000 -0.00404 -0.00403 1.69311 A14 1.91999 0.00004 0.00000 -0.00477 -0.00475 1.91525 A15 1.08028 -0.00021 0.00000 0.00755 0.00774 1.08802 A16 2.07727 -0.00014 0.00000 0.00255 0.00157 2.07883 A17 2.11414 0.00010 0.00000 0.00813 0.00880 2.12295 A18 2.09168 0.00003 0.00000 -0.01071 -0.01041 2.08127 A19 2.07743 -0.00025 0.00000 0.00643 0.00652 2.08395 A20 1.88715 -0.00005 0.00000 0.06452 0.06479 1.95194 A21 2.08941 0.00017 0.00000 -0.00548 -0.00655 2.08286 A22 1.72018 0.00023 0.00000 -0.06451 -0.06516 1.65502 A23 2.11386 0.00009 0.00000 0.00040 0.00116 2.11503 A24 1.03723 0.00004 0.00000 0.01924 0.02058 1.05780 A25 1.82855 -0.00021 0.00000 0.00156 0.00114 1.82969 A26 1.58883 0.00018 0.00000 0.00964 0.01004 1.59888 A27 1.39723 -0.00001 0.00000 -0.00196 -0.00187 1.39536 A28 1.88280 -0.00011 0.00000 -0.00153 -0.00152 1.88128 A29 2.25681 0.00024 0.00000 0.00711 0.00690 2.26371 A30 2.14005 -0.00012 0.00000 -0.00642 -0.00627 2.13378 A31 1.81042 -0.00021 0.00000 -0.00138 -0.00223 1.80819 A32 1.60191 0.00030 0.00000 0.02892 0.02919 1.63110 A33 1.39553 -0.00004 0.00000 -0.01074 -0.01028 1.38525 A34 1.88283 -0.00012 0.00000 -0.00053 -0.00040 1.88242 A35 2.25898 0.00024 0.00000 0.00133 0.00094 2.25991 A36 2.13851 -0.00013 0.00000 -0.00192 -0.00175 2.13675 A37 1.96068 -0.00008 0.00000 -0.00420 -0.00740 1.95328 A38 1.81075 -0.00012 0.00000 0.00440 0.00535 1.81611 A39 1.90908 0.00011 0.00000 -0.00699 -0.00587 1.90321 A40 1.93529 0.00004 0.00000 -0.00070 -0.00006 1.93524 A41 1.95672 0.00003 0.00000 0.00482 0.00582 1.96254 A42 1.88443 0.00001 0.00000 0.00275 0.00228 1.88671 A43 1.96128 0.00046 0.00000 0.00583 0.00302 1.96430 A44 1.90658 -0.00015 0.00000 0.00351 0.00446 1.91104 A45 1.81506 0.00002 0.00000 0.00279 0.00364 1.81870 A46 1.95344 -0.00011 0.00000 -0.00192 -0.00110 1.95234 A47 1.93290 -0.00031 0.00000 -0.00131 -0.00068 1.93223 A48 1.88838 0.00009 0.00000 -0.00909 -0.00952 1.87886 A49 1.89214 -0.00014 0.00000 -0.00124 -0.00138 1.89076 A50 2.35598 -0.00020 0.00000 -0.00904 -0.00897 2.34701 A51 2.03506 0.00034 0.00000 0.01028 0.01035 2.04541 A52 1.87657 -0.00023 0.00000 -0.00290 -0.00280 1.87377 A53 1.89029 0.00061 0.00000 0.00642 0.00622 1.89652 A54 2.35601 -0.00051 0.00000 -0.00838 -0.00828 2.34773 A55 2.03687 -0.00010 0.00000 0.00197 0.00207 2.03894 D1 0.78931 0.00010 0.00000 0.06643 0.06587 0.85518 D2 -1.15057 -0.00002 0.00000 0.09854 0.09881 -1.05176 D3 -2.27757 -0.00006 0.00000 0.04608 0.04620 -2.23137 D4 -1.23096 -0.00007 0.00000 0.05494 0.05472 -1.17623 D5 3.11235 -0.00018 0.00000 0.08705 0.08766 -3.08317 D6 1.98535 -0.00023 0.00000 0.03459 0.03505 2.02040 D7 2.94179 0.00010 0.00000 0.06208 0.06128 3.00307 D8 1.00191 -0.00002 0.00000 0.09419 0.09422 1.09613 D9 -0.12509 -0.00006 0.00000 0.04173 0.04160 -0.08349 D10 0.03304 -0.00004 0.00000 -0.12887 -0.12891 -0.09587 D11 2.21193 0.00004 0.00000 -0.12460 -0.12482 2.08710 D12 -2.05835 0.00008 0.00000 -0.13207 -0.13194 -2.19030 D13 2.12470 -0.00006 0.00000 -0.12464 -0.12484 1.99987 D14 -1.97959 0.00002 0.00000 -0.12037 -0.12075 -2.10035 D15 0.03331 0.00007 0.00000 -0.12784 -0.12788 -0.09456 D16 -2.14312 -0.00012 0.00000 -0.13271 -0.13248 -2.27560 D17 0.03577 -0.00005 0.00000 -0.12843 -0.12840 -0.09262 D18 2.04868 0.00000 0.00000 -0.13591 -0.13552 1.91316 D19 -0.83138 0.00028 0.00000 0.08251 0.08279 -0.74859 D20 1.19872 0.00026 0.00000 0.11973 0.11966 1.31838 D21 2.23442 0.00044 0.00000 0.10289 0.10250 2.33692 D22 -2.98297 0.00009 0.00000 0.07328 0.07399 -2.90898 D23 -0.95287 0.00008 0.00000 0.11050 0.11086 -0.84200 D24 0.08283 0.00025 0.00000 0.09366 0.09370 0.17653 D25 1.18921 -0.00002 0.00000 0.07469 0.07467 1.26387 D26 -3.06388 -0.00004 0.00000 0.11191 0.11154 -2.95233 D27 -2.02818 0.00014 0.00000 0.09507 0.09438 -1.93380 D28 0.04434 0.00000 0.00000 -0.14184 -0.14155 -0.09721 D29 2.13564 -0.00007 0.00000 -0.14215 -0.14218 1.99345 D30 -2.14024 -0.00007 0.00000 -0.13982 -0.13946 -2.27969 D31 2.22590 0.00011 0.00000 -0.13686 -0.13703 2.08888 D32 -1.96599 0.00005 0.00000 -0.13718 -0.13766 -2.10365 D33 0.04132 0.00004 0.00000 -0.13485 -0.13493 -0.09361 D34 -2.04737 0.00013 0.00000 -0.13802 -0.13766 -2.18503 D35 0.04392 0.00006 0.00000 -0.13834 -0.13830 -0.09437 D36 2.05123 0.00006 0.00000 -0.13601 -0.13557 1.91566 D37 1.15035 0.00012 0.00000 0.01510 0.01421 1.16456 D38 3.04926 0.00003 0.00000 0.01643 0.01564 3.06490 D39 -1.08775 -0.00013 0.00000 0.00816 0.00746 -1.08029 D40 -1.02288 0.00022 0.00000 0.01627 0.01644 -1.00644 D41 0.87603 0.00013 0.00000 0.01760 0.01788 0.89390 D42 3.02220 -0.00003 0.00000 0.00933 0.00969 3.03189 D43 -3.01169 0.00023 0.00000 0.02531 0.02509 -2.98660 D44 -1.11278 0.00014 0.00000 0.02663 0.02653 -1.08625 D45 1.03339 -0.00002 0.00000 0.01837 0.01834 1.05174 D46 -1.27995 -0.00014 0.00000 0.08382 0.08389 -1.19606 D47 2.98596 0.00003 0.00000 0.08139 0.08184 3.06780 D48 0.87829 -0.00003 0.00000 0.07506 0.07493 0.95322 D49 0.77434 -0.00010 0.00000 0.07629 0.07597 0.85031 D50 -1.24294 0.00007 0.00000 0.07386 0.07392 -1.16902 D51 2.93258 0.00001 0.00000 0.06753 0.06702 2.99959 D52 -2.35233 0.00007 0.00000 0.07889 0.07889 -2.27344 D53 1.91358 0.00025 0.00000 0.07646 0.07684 1.99042 D54 -0.19409 0.00019 0.00000 0.07012 0.06994 -0.12415 D55 1.11787 0.00007 0.00000 0.05874 0.05848 1.17635 D56 -1.03502 0.00000 0.00000 0.05119 0.05115 -0.98387 D57 3.13936 0.00018 0.00000 0.06500 0.06447 -3.07936 D58 -0.81621 0.00002 0.00000 0.06593 0.06622 -0.75000 D59 -2.96911 -0.00004 0.00000 0.05837 0.05889 -2.91022 D60 1.20528 0.00013 0.00000 0.07218 0.07220 1.27748 D61 2.31065 -0.00015 0.00000 0.06353 0.06353 2.37418 D62 0.15775 -0.00022 0.00000 0.05597 0.05620 0.21396 D63 -1.95105 -0.00004 0.00000 0.06978 0.06952 -1.88153 D64 1.06930 -0.00042 0.00000 -0.02062 -0.02158 1.04772 D65 -0.83121 -0.00035 0.00000 -0.02769 -0.02884 -0.86005 D66 -2.97342 -0.00016 0.00000 -0.02105 -0.02223 -2.99565 D67 -1.10265 -0.00022 0.00000 -0.02187 -0.02037 -1.12302 D68 -3.00316 -0.00016 0.00000 -0.02894 -0.02763 -3.03079 D69 1.13781 0.00003 0.00000 -0.02229 -0.02102 1.11679 D70 3.06518 -0.00019 0.00000 -0.05751 -0.05675 3.00843 D71 1.16466 -0.00012 0.00000 -0.06458 -0.06401 1.10065 D72 -0.97755 0.00007 0.00000 -0.05794 -0.05740 -1.03495 D73 -0.01832 -0.00004 0.00000 -0.01000 -0.00983 -0.02814 D74 1.66518 0.00018 0.00000 0.02083 0.02105 1.68623 D75 -1.55761 0.00013 0.00000 0.00493 0.00528 -1.55233 D76 -1.69393 -0.00014 0.00000 -0.02063 -0.02075 -1.71468 D77 -0.01044 0.00009 0.00000 0.01021 0.01013 -0.00031 D78 3.04996 0.00003 0.00000 -0.00570 -0.00564 3.04432 D79 1.53748 -0.00016 0.00000 -0.00952 -0.00962 1.52786 D80 -3.06221 0.00006 0.00000 0.02131 0.02125 -3.04096 D81 -0.00181 0.00000 0.00000 0.00541 0.00549 0.00367 D82 -1.84678 0.00012 0.00000 -0.00898 -0.00870 -1.85548 D83 1.29640 0.00007 0.00000 -0.01220 -0.01195 1.28445 D84 0.00126 -0.00005 0.00000 -0.00422 -0.00425 -0.00299 D85 -3.13874 -0.00010 0.00000 -0.00743 -0.00750 3.13694 D86 3.06036 0.00000 0.00000 -0.01360 -0.01356 3.04680 D87 -0.07964 -0.00005 0.00000 -0.01681 -0.01682 -0.09646 D88 1.84965 -0.00022 0.00000 -0.00453 -0.00510 1.84455 D89 -1.28754 -0.00014 0.00000 -0.00840 -0.00886 -1.29640 D90 0.01631 -0.00009 0.00000 -0.01291 -0.01280 0.00351 D91 -3.12088 -0.00001 0.00000 -0.01677 -0.01656 -3.13744 D92 -3.05091 -0.00006 0.00000 0.00147 0.00146 -3.04945 D93 0.09508 0.00002 0.00000 -0.00239 -0.00229 0.09279 D94 0.00900 -0.00001 0.00000 -0.00403 -0.00389 0.00512 D95 -3.13385 0.00003 0.00000 -0.00150 -0.00129 -3.13514 D96 -0.01524 0.00006 0.00000 0.01005 0.00992 -0.00532 D97 3.12287 -0.00001 0.00000 0.01308 0.01289 3.13576 Item Value Threshold Converged? Maximum Force 0.004124 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.342954 0.001800 NO RMS Displacement 0.065443 0.001200 NO Predicted change in Energy=-9.120133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304908 -0.500503 2.251045 2 6 0 3.212300 -0.934124 -0.014689 3 6 0 2.473465 1.387372 0.614238 4 6 0 2.266531 -1.241090 1.028291 5 6 0 0.251886 0.697941 -0.667802 6 6 0 0.114356 -0.634200 -0.434130 7 6 0 3.390976 0.636445 -0.207252 8 6 0 2.352640 1.059306 1.999530 9 6 0 -0.598318 1.427008 0.326305 10 8 0 -1.239435 0.474130 1.145151 11 6 0 -0.822744 -0.802567 0.711100 12 8 0 -1.273985 -1.762402 1.312325 13 8 0 -0.829138 2.602000 0.553457 14 1 0 3.247477 -0.724102 2.823985 15 1 0 1.435864 -0.735983 2.917217 16 1 0 2.934975 -1.404305 -0.991507 17 1 0 4.243517 -1.289091 0.260483 18 1 0 1.855559 2.191448 0.198483 19 1 0 1.485589 -1.995652 0.881902 20 1 0 0.781603 1.213127 -1.468733 21 1 0 0.507501 -1.480477 -0.996646 22 1 0 4.455431 0.830076 0.100637 23 1 0 3.292805 0.884511 -1.293506 24 1 0 1.454233 1.541061 2.465745 25 1 0 3.259476 1.403543 2.570662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478898 0.000000 3 C 2.504321 2.516102 0.000000 4 C 1.430059 1.441012 2.668909 0.000000 5 C 3.764417 3.442999 2.656004 3.270377 0.000000 6 C 3.467933 3.140565 3.278906 2.671863 1.359454 7 C 2.918119 1.592386 1.442416 2.513182 3.173291 8 C 1.580678 2.961394 1.428727 2.498508 3.414442 9 C 3.981036 4.495780 3.085503 3.977298 1.497543 10 O 3.838656 4.811065 3.860247 3.904796 2.358162 11 C 3.499269 4.101910 3.958562 3.136325 2.303851 12 O 3.909228 4.751186 4.944875 3.589944 3.507488 13 O 4.725418 5.400017 3.519404 4.957618 2.507096 14 H 1.125475 2.846650 3.152840 2.110462 4.815428 15 H 1.120033 3.433810 3.299843 2.124425 4.038602 16 H 3.424614 1.118997 3.253440 2.133785 3.423914 17 H 2.888323 1.124779 3.228263 2.121392 4.554462 18 H 3.414898 3.413999 1.095992 3.555250 2.356434 19 H 2.186620 2.216359 3.534458 1.095748 3.343508 20 H 4.369638 3.554324 2.689150 3.803068 1.089728 21 H 3.839078 2.928939 3.832039 2.692929 2.217878 22 H 3.319555 2.161267 2.121922 3.153023 4.275248 23 H 3.931672 2.224699 2.136275 3.310915 3.110224 24 H 2.222100 3.920445 2.119088 3.235192 3.460579 25 H 2.153775 3.485821 2.108476 3.218529 4.475614 6 7 8 9 10 6 C 0.000000 7 C 3.521683 0.000000 8 C 3.714913 2.475245 0.000000 9 C 2.309706 4.101725 3.412190 0.000000 10 O 2.356963 4.826598 3.738368 1.410502 0.000000 11 C 1.489314 4.546380 3.899960 2.273640 1.411378 12 O 2.500087 5.461268 4.646148 3.406038 2.243037 13 O 3.512620 4.717144 3.820306 1.218803 2.246391 14 H 4.521045 3.325670 2.158936 5.065158 4.938281 15 H 3.603924 3.932980 2.214879 3.940718 3.429550 16 H 2.976512 2.233306 3.918519 4.715626 5.051685 17 H 4.238082 2.157149 3.480613 5.552017 5.827036 18 H 3.378798 2.222647 2.184630 2.573368 3.663925 19 H 2.337899 3.427053 3.366547 4.045486 3.687123 20 H 2.219963 2.955119 3.810599 2.274222 3.385720 21 H 1.089575 3.663186 4.339598 3.380312 3.385199 22 H 4.612485 1.124879 2.842547 5.093883 5.800793 23 H 3.625954 1.118535 3.429074 4.249580 5.163008 24 H 3.864752 3.422604 1.120972 2.967016 3.184047 25 H 4.803431 2.884881 1.125630 4.463213 4.809998 11 12 13 14 15 11 C 0.000000 12 O 1.219169 0.000000 13 O 3.408221 4.452165 0.000000 14 H 4.586626 4.879222 5.730361 0.000000 15 H 3.157957 3.312476 4.675438 1.814049 0.000000 16 H 4.169103 4.811571 5.710161 3.888227 4.239352 17 H 5.109478 5.636774 6.399863 2.807642 3.904751 18 H 4.049717 5.164070 2.739006 4.163068 4.017152 19 H 2.604040 2.802663 5.157929 2.914237 2.394106 20 H 3.374704 4.562181 2.934741 5.316091 4.843929 21 H 2.268373 2.929936 4.566842 4.762016 4.090777 22 H 5.558536 6.404322 5.592086 3.360245 4.416271 23 H 4.878772 5.886601 4.832334 4.420794 4.878977 24 H 3.708908 4.436938 3.161680 2.911189 2.321442 25 H 4.998941 5.670881 4.714040 2.142706 2.832531 16 17 18 19 20 16 H 0.000000 17 H 1.814672 0.000000 18 H 3.938357 4.221415 0.000000 19 H 2.441325 2.914027 4.258608 0.000000 20 H 3.422822 4.608268 2.211358 4.039473 0.000000 21 H 2.428674 3.946494 4.090065 2.179680 2.748363 22 H 2.914965 2.135726 2.936366 4.173137 4.013311 23 H 2.336220 2.836068 2.449447 4.036553 2.538666 24 H 4.777067 4.544562 2.392602 3.875291 4.005008 25 H 4.547346 3.681785 2.866882 4.189643 4.742660 21 22 23 24 25 21 H 0.000000 22 H 4.704130 0.000000 23 H 3.665953 1.816122 0.000000 24 H 4.691924 3.886698 4.235961 0.000000 25 H 5.349451 2.803604 3.899013 1.813510 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.417843 0.811307 1.444041 2 6 0 -2.339562 0.778402 -0.856890 3 6 0 -1.401657 -1.330122 0.145720 4 6 0 -1.434695 1.338403 0.114773 5 6 0 0.760957 -0.667059 -1.246330 6 6 0 0.776515 0.692285 -1.238716 7 6 0 -2.375129 -0.811917 -0.783999 8 6 0 -1.323419 -0.766500 1.456242 9 6 0 1.663854 -1.141107 -0.149657 10 8 0 2.209534 -0.011531 0.495174 11 6 0 1.684218 1.132433 -0.143087 12 8 0 2.042170 2.215558 0.287126 13 8 0 1.996848 -2.236339 0.268749 14 1 0 -2.381869 1.041604 1.977250 15 1 0 -0.579528 1.231490 2.056535 16 1 0 -2.096485 1.102378 -1.900014 17 1 0 -3.400902 1.080160 -0.638651 18 1 0 -0.710449 -2.133404 -0.133867 19 1 0 -0.723134 2.125105 -0.159898 20 1 0 0.286873 -1.353859 -1.947085 21 1 0 0.314365 1.394326 -1.932061 22 1 0 -3.420757 -1.046390 -0.441890 23 1 0 -2.245168 -1.227530 -1.814289 24 1 0 -0.389809 -1.081257 1.990920 25 1 0 -2.201001 -1.090880 2.082078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1506136 0.7186954 0.5898154 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3268083521 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.003937 0.004707 0.003140 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.656015426142E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9999 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 0.000341982 0.002082190 0.009102251 2 6 0.001116221 0.002524474 0.000395692 3 6 0.002574961 0.003626490 -0.012218455 4 6 -0.001121344 -0.006758657 -0.008055892 5 6 -0.002231705 0.001439199 0.001775429 6 6 0.000399366 0.002157097 -0.001519685 7 6 -0.001390898 -0.001180121 -0.000123140 8 6 -0.000859057 0.000324964 0.011444640 9 6 0.001918726 -0.002099650 -0.002159798 10 8 0.000874944 0.000460137 -0.001199795 11 6 -0.001362346 -0.001234458 0.001916862 12 8 -0.000125253 0.001117606 0.000120637 13 8 -0.000411554 -0.001207440 0.000584030 14 1 0.000439557 0.000591047 0.000038296 15 1 -0.000204008 -0.000010428 0.000325390 16 1 -0.000124953 0.000113677 0.000255008 17 1 -0.000002379 0.000016869 -0.000117882 18 1 0.000093964 -0.000340456 -0.001635715 19 1 0.000062696 -0.000866639 -0.000636021 20 1 0.000267714 -0.000203098 0.000388687 21 1 0.000107449 -0.000063409 -0.000049847 22 1 -0.000351769 -0.000062449 0.000178671 23 1 -0.000170305 0.000151750 0.000128544 24 1 -0.000221605 0.000110620 0.000354969 25 1 0.000379594 -0.000689315 0.000707126 ------------------------------------------------------------------- Cartesian Forces: Max 0.012218455 RMS 0.002733805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012798255 RMS 0.001356892 Search for a saddle point. Step number 56 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 47 49 50 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03533 -0.00318 0.00091 0.00202 0.00373 Eigenvalues --- 0.00971 0.01136 0.01348 0.01593 0.01807 Eigenvalues --- 0.02342 0.02526 0.02975 0.03413 0.03449 Eigenvalues --- 0.03680 0.03707 0.03804 0.03847 0.04008 Eigenvalues --- 0.04073 0.04185 0.04279 0.04400 0.04665 Eigenvalues --- 0.05125 0.05290 0.05486 0.06394 0.06662 Eigenvalues --- 0.06893 0.07184 0.07525 0.08543 0.08717 Eigenvalues --- 0.09516 0.09548 0.11574 0.11825 0.12751 Eigenvalues --- 0.14380 0.16631 0.16823 0.24871 0.28606 Eigenvalues --- 0.28867 0.32394 0.34722 0.35744 0.36586 Eigenvalues --- 0.37511 0.37701 0.37798 0.38073 0.38118 Eigenvalues --- 0.38344 0.38970 0.39398 0.40476 0.42869 Eigenvalues --- 0.43456 0.44920 0.45255 0.50193 0.50765 Eigenvalues --- 0.69500 0.94079 1.29230 1.31055 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D6 D54 1 0.59901 0.57212 0.15146 0.13812 0.13555 D27 A15 D63 D9 D52 1 -0.12870 -0.12778 -0.12503 0.12267 0.11810 RFO step: Lambda0=5.831063035D-07 Lambda=-3.54759283D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08806715 RMS(Int)= 0.00373645 Iteration 2 RMS(Cart)= 0.00469810 RMS(Int)= 0.00081349 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00081348 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70242 0.01022 0.00000 0.06261 0.06198 2.76440 R2 2.98705 0.00168 0.00000 0.00549 0.00598 2.99303 R3 2.12684 0.00027 0.00000 -0.00067 -0.00067 2.12617 R4 2.11655 0.00035 0.00000 -0.00671 -0.00671 2.10985 R5 2.72312 0.00090 0.00000 -0.00488 -0.00506 2.71806 R6 3.00917 -0.00035 0.00000 -0.01080 -0.01147 2.99770 R7 2.11460 -0.00024 0.00000 0.00014 0.00014 2.11474 R8 2.12553 -0.00004 0.00000 0.00091 0.00091 2.12644 R9 5.01912 0.00026 0.00000 -0.11051 -0.10971 4.90941 R10 2.72577 -0.00101 0.00000 -0.00788 -0.00822 2.71755 R11 2.69990 0.01280 0.00000 0.06311 0.06401 2.76392 R12 2.07113 0.00032 0.00000 -0.00065 -0.00065 2.07048 R13 5.04909 0.00070 0.00000 0.06699 0.06633 5.11541 R14 2.07066 0.00064 0.00000 -0.00272 -0.00272 2.06794 R15 2.56900 -0.00037 0.00000 0.00580 0.00657 2.57557 R16 2.82995 -0.00331 0.00000 -0.02195 -0.02178 2.80816 R17 2.05929 -0.00025 0.00000 0.00075 0.00075 2.06003 R18 2.81440 0.00144 0.00000 0.00740 0.00755 2.82194 R19 2.05900 0.00011 0.00000 -0.00013 -0.00013 2.05887 R20 2.12571 -0.00029 0.00000 0.00034 0.00034 2.12605 R21 2.11373 -0.00008 0.00000 0.00209 0.00209 2.11582 R22 2.11833 0.00037 0.00000 -0.00112 -0.00112 2.11721 R23 2.12713 0.00045 0.00000 -0.00129 -0.00129 2.12585 R24 2.66546 -0.00095 0.00000 -0.00227 -0.00268 2.66278 R25 2.30320 -0.00098 0.00000 -0.00018 -0.00018 2.30303 R26 2.66712 -0.00100 0.00000 -0.00243 -0.00285 2.66426 R27 2.30389 -0.00077 0.00000 -0.00187 -0.00187 2.30202 A1 1.95605 -0.00082 0.00000 -0.01813 -0.02206 1.93399 A2 1.93356 0.00048 0.00000 -0.01636 -0.01610 1.91746 A3 1.95936 0.00030 0.00000 0.01608 0.01780 1.97715 A4 1.82529 -0.00026 0.00000 0.00162 0.00249 1.82778 A5 1.90238 0.00035 0.00000 0.00623 0.00751 1.90989 A6 1.88101 -0.00006 0.00000 0.01068 0.01015 1.89116 A7 1.95117 0.00132 0.00000 0.00708 0.00607 1.95724 A8 1.96022 -0.00052 0.00000 -0.00385 -0.00363 1.95659 A9 1.93631 -0.00018 0.00000 -0.00409 -0.00380 1.93251 A10 1.91418 -0.00083 0.00000 -0.00308 -0.00272 1.91146 A11 1.81108 0.00000 0.00000 0.00463 0.00493 1.81601 A12 1.88407 0.00021 0.00000 -0.00028 -0.00045 1.88362 A13 1.69311 -0.00082 0.00000 -0.05379 -0.05285 1.64026 A14 1.91525 0.00043 0.00000 0.05361 0.05273 1.96798 A15 1.08802 0.00011 0.00000 0.03653 0.03684 1.12486 A16 2.07883 0.00006 0.00000 0.00269 0.00288 2.08171 A17 2.12295 -0.00050 0.00000 0.00235 0.00308 2.12602 A18 2.08127 0.00043 0.00000 -0.00446 -0.00600 2.07528 A19 2.08395 -0.00021 0.00000 -0.03317 -0.03217 2.05179 A20 1.95194 0.00073 0.00000 0.08460 0.08178 2.03372 A21 2.08286 0.00025 0.00000 0.00832 0.00855 2.09141 A22 1.65502 -0.00109 0.00000 -0.07342 -0.07068 1.58434 A23 2.11503 -0.00004 0.00000 0.02324 0.02146 2.13648 A24 1.05780 0.00056 0.00000 -0.01500 -0.01291 1.04489 A25 1.82969 0.00059 0.00000 0.01745 0.01711 1.84680 A26 1.59888 0.00009 0.00000 0.04227 0.04139 1.64026 A27 1.39536 -0.00051 0.00000 -0.04907 -0.04837 1.34699 A28 1.88128 -0.00001 0.00000 -0.00175 -0.00217 1.87911 A29 2.26371 -0.00044 0.00000 -0.00774 -0.00744 2.25627 A30 2.13378 0.00045 0.00000 0.00949 0.00961 2.14339 A31 1.80819 0.00051 0.00000 -0.01069 -0.01226 1.79593 A32 1.63110 -0.00017 0.00000 0.05812 0.05913 1.69023 A33 1.38525 -0.00023 0.00000 -0.05390 -0.05392 1.33132 A34 1.88242 0.00020 0.00000 0.00225 0.00194 1.88436 A35 2.25991 -0.00053 0.00000 -0.00256 -0.00295 2.25696 A36 2.13675 0.00032 0.00000 0.00197 0.00253 2.13928 A37 1.95328 0.00092 0.00000 0.01041 0.00921 1.96249 A38 1.81611 -0.00011 0.00000 -0.00004 0.00040 1.81651 A39 1.90321 -0.00034 0.00000 0.00155 0.00189 1.90510 A40 1.93524 -0.00030 0.00000 -0.00039 -0.00023 1.93501 A41 1.96254 -0.00041 0.00000 -0.00803 -0.00761 1.95493 A42 1.88671 0.00025 0.00000 -0.00323 -0.00342 1.88329 A43 1.96430 -0.00127 0.00000 0.00278 0.00048 1.96477 A44 1.91104 0.00037 0.00000 0.01595 0.01711 1.92815 A45 1.81870 -0.00023 0.00000 -0.01091 -0.01054 1.80816 A46 1.95234 0.00049 0.00000 -0.01383 -0.01364 1.93870 A47 1.93223 0.00084 0.00000 0.00557 0.00662 1.93884 A48 1.87886 -0.00021 0.00000 0.00090 0.00060 1.87947 A49 1.89076 0.00065 0.00000 0.00545 0.00589 1.89665 A50 2.34701 0.00083 0.00000 0.01714 0.01691 2.36392 A51 2.04541 -0.00148 0.00000 -0.02258 -0.02280 2.02261 A52 1.87377 0.00072 0.00000 0.00403 0.00385 1.87762 A53 1.89652 -0.00157 0.00000 -0.00991 -0.00952 1.88700 A54 2.34773 0.00173 0.00000 0.01348 0.01325 2.36099 A55 2.03894 -0.00017 0.00000 -0.00356 -0.00378 2.03516 D1 0.85518 -0.00051 0.00000 0.09887 0.09859 0.95377 D2 -1.05176 0.00050 0.00000 0.15298 0.15350 -0.89826 D3 -2.23137 -0.00053 0.00000 0.13132 0.13118 -2.10019 D4 -1.17623 0.00002 0.00000 0.11867 0.11870 -1.05753 D5 -3.08317 0.00103 0.00000 0.17277 0.17361 -2.90956 D6 2.02040 0.00000 0.00000 0.15111 0.15129 2.17169 D7 3.00307 -0.00045 0.00000 0.10549 0.10497 3.10804 D8 1.09613 0.00056 0.00000 0.15959 0.15988 1.25601 D9 -0.08349 -0.00046 0.00000 0.13793 0.13757 0.05408 D10 -0.09587 0.00006 0.00000 -0.11992 -0.11892 -0.21479 D11 2.08710 0.00006 0.00000 -0.12386 -0.12339 1.96371 D12 -2.19030 -0.00013 0.00000 -0.12129 -0.12057 -2.31086 D13 1.99987 0.00004 0.00000 -0.14833 -0.14811 1.85176 D14 -2.10035 0.00003 0.00000 -0.15227 -0.15258 -2.25293 D15 -0.09456 -0.00015 0.00000 -0.14970 -0.14976 -0.24432 D16 -2.27560 0.00000 0.00000 -0.13246 -0.13171 -2.40730 D17 -0.09262 -0.00001 0.00000 -0.13640 -0.13618 -0.22880 D18 1.91316 -0.00019 0.00000 -0.13383 -0.13336 1.77981 D19 -0.74859 -0.00074 0.00000 -0.03900 -0.03917 -0.78776 D20 1.31838 -0.00069 0.00000 0.00016 0.00081 1.31920 D21 2.33692 -0.00072 0.00000 -0.07258 -0.07314 2.26378 D22 -2.90898 -0.00027 0.00000 -0.03741 -0.03744 -2.94642 D23 -0.84200 -0.00021 0.00000 0.00175 0.00254 -0.83946 D24 0.17653 -0.00024 0.00000 -0.07099 -0.07141 0.10512 D25 1.26387 -0.00005 0.00000 -0.03148 -0.03171 1.23216 D26 -2.95233 0.00001 0.00000 0.00767 0.00827 -2.94406 D27 -1.93380 -0.00002 0.00000 -0.06507 -0.06568 -1.99948 D28 -0.09721 0.00020 0.00000 -0.00587 -0.00570 -0.10290 D29 1.99345 0.00025 0.00000 -0.00096 -0.00089 1.99256 D30 -2.27969 0.00033 0.00000 -0.00400 -0.00379 -2.28348 D31 2.08888 -0.00014 0.00000 -0.00805 -0.00806 2.08082 D32 -2.10365 -0.00009 0.00000 -0.00314 -0.00326 -2.10691 D33 -0.09361 0.00000 0.00000 -0.00618 -0.00615 -0.09977 D34 -2.18503 -0.00026 0.00000 -0.00737 -0.00726 -2.19229 D35 -0.09437 -0.00021 0.00000 -0.00246 -0.00246 -0.09683 D36 1.91566 -0.00012 0.00000 -0.00550 -0.00535 1.91031 D37 1.16456 -0.00077 0.00000 0.02590 0.02621 1.19077 D38 3.06490 -0.00068 0.00000 0.03841 0.03918 3.10408 D39 -1.08029 -0.00020 0.00000 0.04386 0.04383 -1.03646 D40 -1.00644 -0.00058 0.00000 0.02961 0.03116 -0.97529 D41 0.89390 -0.00049 0.00000 0.04212 0.04412 0.93803 D42 3.03189 -0.00001 0.00000 0.04757 0.04877 3.08066 D43 -2.98660 -0.00092 0.00000 0.05101 0.05025 -2.93635 D44 -1.08625 -0.00083 0.00000 0.06352 0.06322 -1.02304 D45 1.05174 -0.00035 0.00000 0.06897 0.06786 1.11960 D46 -1.19606 0.00017 0.00000 -0.04574 -0.04545 -1.24151 D47 3.06780 -0.00007 0.00000 -0.05187 -0.05153 3.01627 D48 0.95322 0.00010 0.00000 -0.04186 -0.04174 0.91148 D49 0.85031 0.00016 0.00000 -0.01623 -0.01633 0.83397 D50 -1.16902 -0.00009 0.00000 -0.02236 -0.02242 -1.19144 D51 2.99959 0.00009 0.00000 -0.01235 -0.01263 2.98696 D52 -2.27344 0.00045 0.00000 -0.05469 -0.05454 -2.32798 D53 1.99042 0.00021 0.00000 -0.06082 -0.06063 1.92979 D54 -0.12415 0.00039 0.00000 -0.05080 -0.05084 -0.17499 D55 1.17635 -0.00034 0.00000 0.05866 0.05937 1.23573 D56 -0.98387 -0.00024 0.00000 0.04606 0.04689 -0.93698 D57 -3.07936 -0.00088 0.00000 0.05037 0.05077 -3.02859 D58 -0.75000 0.00036 0.00000 0.08734 0.08768 -0.66231 D59 -2.91022 0.00046 0.00000 0.07474 0.07520 -2.83502 D60 1.27748 -0.00017 0.00000 0.07905 0.07908 1.35656 D61 2.37418 0.00006 0.00000 0.12493 0.12486 2.49904 D62 0.21396 0.00017 0.00000 0.11234 0.11238 0.32634 D63 -1.88153 -0.00047 0.00000 0.11664 0.11626 -1.76527 D64 1.04772 0.00065 0.00000 -0.04292 -0.04591 1.00181 D65 -0.86005 0.00041 0.00000 -0.05980 -0.06244 -0.92249 D66 -2.99565 0.00004 0.00000 -0.05367 -0.05488 -3.05053 D67 -1.12302 0.00120 0.00000 0.00298 0.00262 -1.12039 D68 -3.03079 0.00096 0.00000 -0.01390 -0.01391 -3.04470 D69 1.11679 0.00059 0.00000 -0.00777 -0.00634 1.11045 D70 3.00843 0.00072 0.00000 -0.07385 -0.07494 2.93349 D71 1.10065 0.00048 0.00000 -0.09073 -0.09147 1.00918 D72 -1.03495 0.00011 0.00000 -0.08460 -0.08391 -1.11885 D73 -0.02814 0.00022 0.00000 -0.01171 -0.01316 -0.04130 D74 1.68623 0.00027 0.00000 0.04846 0.04744 1.73367 D75 -1.55233 0.00021 0.00000 0.06820 0.06754 -1.48479 D76 -1.71468 -0.00009 0.00000 -0.06357 -0.06411 -1.77878 D77 -0.00031 -0.00004 0.00000 -0.00340 -0.00351 -0.00381 D78 3.04432 -0.00010 0.00000 0.01634 0.01659 3.06092 D79 1.52786 -0.00008 0.00000 -0.06421 -0.06478 1.46307 D80 -3.04096 -0.00003 0.00000 -0.00404 -0.00418 -3.04514 D81 0.00367 -0.00009 0.00000 0.01570 0.01591 0.01959 D82 -1.85548 -0.00055 0.00000 -0.02249 -0.02207 -1.87755 D83 1.28445 -0.00048 0.00000 -0.01658 -0.01625 1.26820 D84 -0.00299 0.00010 0.00000 0.01021 0.01021 0.00723 D85 3.13694 0.00018 0.00000 0.01613 0.01603 -3.13021 D86 3.04680 0.00004 0.00000 0.00965 0.00970 3.05650 D87 -0.09646 0.00011 0.00000 0.01556 0.01552 -0.08094 D88 1.84455 0.00047 0.00000 0.00489 0.00433 1.84888 D89 -1.29640 0.00037 0.00000 -0.00626 -0.00676 -1.30316 D90 0.00351 -0.00005 0.00000 -0.00450 -0.00430 -0.00080 D91 -3.13744 -0.00015 0.00000 -0.01565 -0.01539 3.13035 D92 -3.04945 0.00007 0.00000 -0.02224 -0.02239 -3.07183 D93 0.09279 -0.00003 0.00000 -0.03339 -0.03347 0.05931 D94 0.00512 -0.00013 0.00000 -0.01279 -0.01275 -0.00763 D95 -3.13514 -0.00019 0.00000 -0.01757 -0.01733 3.13072 D96 -0.00532 0.00011 0.00000 0.01084 0.01062 0.00530 D97 3.13576 0.00019 0.00000 0.01976 0.01936 -3.12807 Item Value Threshold Converged? Maximum Force 0.012798 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.482240 0.001800 NO RMS Displacement 0.087304 0.001200 NO Predicted change in Energy=-2.167121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437660 -0.518040 2.323141 2 6 0 3.167082 -0.940403 -0.010366 3 6 0 2.441351 1.378139 0.640665 4 6 0 2.278675 -1.262516 1.073967 5 6 0 0.302894 0.706584 -0.672857 6 6 0 0.131877 -0.626647 -0.447403 7 6 0 3.322211 0.625485 -0.211175 8 6 0 2.361189 1.042240 2.061914 9 6 0 -0.612970 1.439339 0.239562 10 8 0 -1.321871 0.501211 1.016025 11 6 0 -0.897606 -0.784501 0.622745 12 8 0 -1.422656 -1.728345 1.186163 13 8 0 -0.874726 2.610796 0.450337 14 1 0 3.468477 -0.687874 2.740830 15 1 0 1.691054 -0.800954 3.103573 16 1 0 2.844227 -1.410654 -0.973149 17 1 0 4.212329 -1.291993 0.213368 18 1 0 1.840453 2.210835 0.258580 19 1 0 1.453132 -1.972481 0.964718 20 1 0 0.905665 1.206482 -1.431234 21 1 0 0.573654 -1.476720 -0.966280 22 1 0 4.398541 0.829000 0.045438 23 1 0 3.173351 0.873691 -1.292764 24 1 0 1.436712 1.472469 2.526131 25 1 0 3.246770 1.448327 2.624364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481069 0.000000 3 C 2.535002 2.515187 0.000000 4 C 1.462860 1.438333 2.680910 0.000000 5 C 3.877233 3.369723 2.597946 3.291271 0.000000 6 C 3.606154 3.082517 3.246033 2.706961 1.362932 7 C 2.917676 1.586314 1.438066 2.510996 3.055487 8 C 1.583844 2.979041 1.462602 2.508934 3.439217 9 C 4.180787 4.473749 3.081153 4.044486 1.486016 10 O 4.108710 4.825187 3.882233 4.009741 2.352522 11 C 3.753179 4.116652 3.978187 3.243588 2.311519 12 O 4.202333 4.808142 4.987821 3.732216 3.516014 13 O 4.926349 5.399951 3.542885 5.033428 2.504870 14 H 1.125118 2.779152 3.119951 2.127034 4.859906 15 H 1.116483 3.448872 3.373027 2.162785 4.296637 16 H 3.439126 1.119072 3.247164 2.128962 3.321332 17 H 2.863494 1.125261 3.232422 2.116723 4.479217 18 H 3.473590 3.429661 1.095650 3.594588 2.344020 19 H 2.220363 2.225669 3.508311 1.094307 3.343964 20 H 4.406395 3.426659 2.584679 3.775863 1.090122 21 H 3.900497 2.815542 3.771046 2.667506 2.219510 22 H 3.293554 2.156476 2.118123 3.150578 4.159959 23 H 3.943720 2.221603 2.128014 3.311381 2.941383 24 H 2.237237 3.905118 2.138500 3.209023 3.479318 25 H 2.147554 3.557271 2.142122 3.269497 4.481992 6 7 8 9 10 6 C 0.000000 7 C 3.435385 0.000000 8 C 3.748558 2.502835 0.000000 9 C 2.301090 4.043658 3.510595 0.000000 10 O 2.350972 4.805097 3.866720 1.409085 0.000000 11 C 1.493308 4.526625 4.003491 2.274492 1.409867 12 O 2.509750 5.477849 4.770803 3.403802 2.238308 13 O 3.507167 4.689706 3.940646 1.218710 2.229414 14 H 4.615352 3.234290 2.163403 5.238281 5.228413 15 H 3.882119 3.960171 2.220698 4.304649 3.889886 16 H 2.871919 2.225968 3.932128 4.641696 4.996841 17 H 4.186811 2.156216 3.506065 5.544760 5.872581 18 H 3.386583 2.220273 2.211062 2.571935 3.673802 19 H 2.356070 3.409634 3.334210 4.054028 3.717852 20 H 2.219692 2.768718 3.787824 2.269809 3.383548 21 H 1.089507 3.541753 4.325552 3.371281 3.381532 22 H 4.535000 1.125058 2.874448 5.052271 5.811419 23 H 3.495170 1.119644 3.455703 4.123616 5.067176 24 H 3.866625 3.430063 1.120380 3.070944 3.291435 25 H 4.841882 2.953479 1.124949 4.537064 4.935206 11 12 13 14 15 11 C 0.000000 12 O 1.218178 0.000000 13 O 3.399748 4.435065 0.000000 14 H 4.853690 5.236674 5.915319 0.000000 15 H 3.585519 3.772494 5.026225 1.817581 0.000000 16 H 4.115855 4.792687 5.659416 3.834806 4.280328 17 H 5.151366 5.734962 6.416077 2.703024 3.866682 18 H 4.074508 5.198598 2.751170 4.149041 4.145742 19 H 2.655977 2.894615 5.166231 2.977651 2.450262 20 H 3.381513 4.570017 2.946557 5.250020 5.021067 21 H 2.273494 2.946452 4.562060 4.769165 4.274219 22 H 5.566493 6.459690 5.580868 3.229715 4.397661 23 H 4.794942 5.834291 4.737390 4.335374 4.932487 24 H 3.763753 4.496300 3.308694 2.973424 2.359361 25 H 5.115452 5.827795 4.802547 2.150831 2.776537 16 17 18 19 20 16 H 0.000000 17 H 1.814829 0.000000 18 H 3.954731 4.230560 0.000000 19 H 2.450740 2.939517 4.260138 0.000000 20 H 3.288962 4.458825 2.176700 4.018223 0.000000 21 H 2.271544 3.829575 4.086945 2.178994 2.743353 22 H 2.910234 2.135763 2.915255 4.167590 3.810937 23 H 2.329959 2.835154 2.443612 4.019462 2.296154 24 H 4.747469 4.549195 2.418673 3.782323 4.001687 25 H 4.612799 3.775521 2.855885 4.203985 4.689044 21 22 23 24 25 21 H 0.000000 22 H 4.579266 0.000000 23 H 3.519865 1.814903 0.000000 24 H 4.651830 3.916672 4.237737 0.000000 25 H 5.347351 2.891539 3.959733 1.812882 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.660118 0.810549 1.457192 2 6 0 -2.287447 0.751477 -0.942531 3 6 0 -1.376697 -1.332079 0.132408 4 6 0 -1.501245 1.345796 0.105072 5 6 0 0.759496 -0.666612 -1.187879 6 6 0 0.784508 0.696085 -1.191402 7 6 0 -2.275205 -0.833289 -0.873537 8 6 0 -1.414773 -0.754071 1.475412 9 6 0 1.687208 -1.131904 -0.124348 10 8 0 2.252686 -0.005383 0.505497 11 6 0 1.727887 1.142223 -0.123241 12 8 0 2.122853 2.218581 0.288357 13 8 0 2.050177 -2.215878 0.298154 14 1 0 -2.725680 0.936883 1.795582 15 1 0 -0.992822 1.299854 2.206746 16 1 0 -1.955803 1.084075 -1.958264 17 1 0 -3.373720 1.021540 -0.827244 18 1 0 -0.674958 -2.147983 -0.073289 19 1 0 -0.744691 2.111544 -0.091813 20 1 0 0.255159 -1.349330 -1.871916 21 1 0 0.292740 1.393764 -1.868479 22 1 0 -3.339581 -1.104861 -0.630416 23 1 0 -2.038492 -1.243360 -1.888136 24 1 0 -0.481658 -0.997826 2.045615 25 1 0 -2.287899 -1.151916 2.062677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1476055 0.6962097 0.5769990 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.2932237380 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.002080 0.014772 -0.004353 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.535703834794E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 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 -0.000995019 -0.002812959 -0.016640243 2 6 0.000149363 -0.002367983 -0.000336007 3 6 0.000611512 -0.001418819 0.016101941 4 6 0.000421482 0.009079036 0.016090777 5 6 0.001201821 -0.005707667 -0.001305648 6 6 0.000603131 0.001530376 0.000739875 7 6 0.000163842 0.001808642 0.000203122 8 6 0.000953509 -0.001662070 -0.013181563 9 6 -0.003417927 0.002649766 0.003148020 10 8 -0.001013659 -0.001640174 0.000796275 11 6 0.001446875 0.001742201 -0.001998724 12 8 0.000556117 -0.001060824 0.000216986 13 8 0.001140216 0.002238434 -0.000793390 14 1 -0.000834756 -0.000478962 0.000004729 15 1 -0.000915868 -0.000042503 -0.001213813 16 1 0.000358896 0.000081394 -0.000431175 17 1 0.000122398 0.000246075 -0.000178896 18 1 -0.000165058 -0.000612298 0.000337221 19 1 0.000874160 -0.000473919 0.000671487 20 1 -0.000979717 -0.000139643 -0.000579809 21 1 -0.001039824 -0.000072201 -0.000410732 22 1 0.000106766 -0.000487869 0.000542544 23 1 0.000530951 -0.000067709 -0.000123707 24 1 0.000318343 -0.000704124 -0.000410634 25 1 -0.000197553 0.000373801 -0.001248636 ------------------------------------------------------------------- Cartesian Forces: Max 0.016640243 RMS 0.003960676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017721179 RMS 0.001985962 Search for a saddle point. Step number 57 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03570 -0.00373 0.00059 0.00223 0.00386 Eigenvalues --- 0.00945 0.01139 0.01346 0.01562 0.01799 Eigenvalues --- 0.02325 0.02525 0.02973 0.03391 0.03438 Eigenvalues --- 0.03680 0.03716 0.03801 0.03831 0.03998 Eigenvalues --- 0.04061 0.04169 0.04270 0.04417 0.04654 Eigenvalues --- 0.05074 0.05264 0.05467 0.06398 0.06629 Eigenvalues --- 0.06866 0.07184 0.07525 0.08544 0.08693 Eigenvalues --- 0.09494 0.09544 0.11572 0.11798 0.12682 Eigenvalues --- 0.14309 0.16576 0.16782 0.24902 0.28538 Eigenvalues --- 0.28956 0.33054 0.34685 0.35791 0.36542 Eigenvalues --- 0.37513 0.37700 0.37798 0.38073 0.38119 Eigenvalues --- 0.38343 0.38973 0.39380 0.40502 0.42926 Eigenvalues --- 0.43443 0.44856 0.45217 0.50471 0.50758 Eigenvalues --- 0.69441 0.94116 1.29231 1.31054 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D27 D9 1 0.61518 0.55385 0.15136 -0.14201 0.13588 D53 D24 D3 D54 A15 1 0.13149 -0.12462 0.12209 0.11871 -0.11863 RFO step: Lambda0=5.040280480D-05 Lambda=-3.75942839D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.10613837 RMS(Int)= 0.00395427 Iteration 2 RMS(Cart)= 0.00530657 RMS(Int)= 0.00138532 Iteration 3 RMS(Cart)= 0.00001025 RMS(Int)= 0.00138530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76440 -0.01772 0.00000 -0.00967 -0.01024 2.75417 R2 2.99303 -0.00343 0.00000 -0.00314 -0.00367 2.98936 R3 2.12617 -0.00069 0.00000 -0.00007 -0.00007 2.12609 R4 2.10985 -0.00023 0.00000 0.00366 0.00366 2.11351 R5 2.71806 0.00034 0.00000 -0.00196 -0.00217 2.71589 R6 2.99770 0.00009 0.00000 0.03170 0.03085 3.02854 R7 2.11474 0.00023 0.00000 -0.00102 -0.00102 2.11372 R8 2.12644 0.00000 0.00000 -0.00124 -0.00124 2.12520 R9 4.90941 0.00129 0.00000 0.13744 0.13846 5.04786 R10 2.71755 -0.00021 0.00000 -0.00618 -0.00645 2.71110 R11 2.76392 -0.01592 0.00000 -0.01437 -0.01407 2.74985 R12 2.07048 -0.00049 0.00000 0.00111 0.00111 2.07159 R13 5.11541 0.00007 0.00000 -0.09037 -0.09073 5.02468 R14 2.06794 -0.00042 0.00000 -0.00021 -0.00021 2.06773 R15 2.57557 -0.00254 0.00000 -0.00269 -0.00163 2.57394 R16 2.80816 0.00451 0.00000 0.00470 0.00472 2.81289 R17 2.06003 -0.00020 0.00000 -0.00119 -0.00119 2.05885 R18 2.82194 -0.00155 0.00000 -0.00002 -0.00007 2.82187 R19 2.05887 -0.00017 0.00000 0.00017 0.00017 2.05904 R20 2.12605 0.00014 0.00000 -0.00088 -0.00088 2.12517 R21 2.11582 0.00003 0.00000 -0.00315 -0.00315 2.11267 R22 2.11721 -0.00070 0.00000 0.00281 0.00281 2.12002 R23 2.12585 -0.00064 0.00000 -0.00148 -0.00148 2.12436 R24 2.66278 0.00118 0.00000 0.00089 0.00096 2.66374 R25 2.30303 0.00177 0.00000 0.00046 0.00046 2.30348 R26 2.66426 0.00052 0.00000 -0.00131 -0.00130 2.66297 R27 2.30202 0.00068 0.00000 0.00071 0.00071 2.30273 A1 1.93399 0.00260 0.00000 0.01788 0.01519 1.94918 A2 1.91746 -0.00049 0.00000 0.00364 0.00417 1.92163 A3 1.97715 -0.00157 0.00000 -0.01011 -0.00924 1.96792 A4 1.82778 -0.00045 0.00000 0.00099 0.00229 1.83007 A5 1.90989 -0.00070 0.00000 -0.00957 -0.00921 1.90068 A6 1.89116 0.00065 0.00000 -0.00237 -0.00279 1.88838 A7 1.95724 -0.00176 0.00000 0.00309 0.00130 1.95855 A8 1.95659 0.00094 0.00000 0.00048 0.00126 1.95785 A9 1.93251 0.00047 0.00000 0.00785 0.00801 1.94052 A10 1.91146 0.00071 0.00000 0.00311 0.00283 1.91429 A11 1.81601 -0.00003 0.00000 -0.01916 -0.01769 1.79831 A12 1.88362 -0.00036 0.00000 0.00339 0.00307 1.88670 A13 1.64026 0.00206 0.00000 0.08540 0.08455 1.72482 A14 1.96798 -0.00199 0.00000 -0.11115 -0.11111 1.85687 A15 1.12486 -0.00013 0.00000 -0.05700 -0.05330 1.07156 A16 2.08171 -0.00068 0.00000 0.00200 0.00454 2.08625 A17 2.12602 0.00054 0.00000 -0.02142 -0.01980 2.10622 A18 2.07528 0.00015 0.00000 0.02083 0.01381 2.08908 A19 2.05179 -0.00061 0.00000 0.00861 0.01156 2.06335 A20 2.03372 -0.00179 0.00000 -0.09772 -0.10053 1.93320 A21 2.09141 -0.00003 0.00000 0.01184 0.01258 2.10399 A22 1.58434 0.00209 0.00000 0.10305 0.10463 1.68897 A23 2.13648 0.00065 0.00000 -0.01421 -0.02068 2.11580 A24 1.04489 -0.00015 0.00000 0.03426 0.04014 1.08503 A25 1.84680 -0.00061 0.00000 -0.02128 -0.02273 1.82407 A26 1.64026 -0.00054 0.00000 -0.06137 -0.06240 1.57786 A27 1.34699 0.00086 0.00000 0.05152 0.05330 1.40029 A28 1.87911 0.00054 0.00000 0.00114 0.00081 1.87992 A29 2.25627 0.00008 0.00000 0.00021 -0.00054 2.25573 A30 2.14339 -0.00062 0.00000 0.00082 0.00163 2.14503 A31 1.79593 -0.00020 0.00000 0.02358 0.02088 1.81681 A32 1.69023 -0.00062 0.00000 -0.02961 -0.02726 1.66297 A33 1.33132 0.00070 0.00000 0.02880 0.02871 1.36003 A34 1.88436 -0.00002 0.00000 -0.00104 -0.00106 1.88330 A35 2.25696 0.00056 0.00000 0.00357 0.00290 2.25986 A36 2.13928 -0.00054 0.00000 -0.00471 -0.00444 2.13484 A37 1.96249 -0.00077 0.00000 -0.00642 -0.00883 1.95366 A38 1.81651 -0.00022 0.00000 -0.01260 -0.01170 1.80481 A39 1.90510 0.00032 0.00000 -0.00179 -0.00114 1.90396 A40 1.93501 0.00015 0.00000 -0.00052 0.00013 1.93514 A41 1.95493 0.00056 0.00000 0.01013 0.01060 1.96553 A42 1.88329 -0.00008 0.00000 0.01025 0.00984 1.89313 A43 1.96477 0.00125 0.00000 -0.00294 -0.00373 1.96104 A44 1.92815 -0.00095 0.00000 -0.00882 -0.00953 1.91862 A45 1.80816 0.00053 0.00000 0.01088 0.01204 1.82020 A46 1.93870 -0.00016 0.00000 -0.00388 -0.00368 1.93502 A47 1.93884 -0.00111 0.00000 0.00561 0.00578 1.94463 A48 1.87947 0.00043 0.00000 0.00022 0.00012 1.87958 A49 1.89665 -0.00134 0.00000 -0.00170 -0.00170 1.89495 A50 2.36392 -0.00154 0.00000 -0.00180 -0.00187 2.36205 A51 2.02261 0.00288 0.00000 0.00357 0.00348 2.02610 A52 1.87762 -0.00104 0.00000 -0.00045 -0.00040 1.87722 A53 1.88700 0.00186 0.00000 0.00226 0.00213 1.88913 A54 2.36099 -0.00191 0.00000 -0.00170 -0.00173 2.35926 A55 2.03516 0.00006 0.00000 -0.00038 -0.00042 2.03474 D1 0.95377 0.00044 0.00000 -0.02873 -0.02798 0.92579 D2 -0.89826 -0.00067 0.00000 -0.10255 -0.10066 -0.99892 D3 -2.10019 0.00027 0.00000 -0.10597 -0.10552 -2.20572 D4 -1.05753 -0.00024 0.00000 -0.04243 -0.04226 -1.09980 D5 -2.90956 -0.00135 0.00000 -0.11625 -0.11495 -3.02451 D6 2.17169 -0.00040 0.00000 -0.11967 -0.11981 2.05188 D7 3.10804 0.00035 0.00000 -0.03510 -0.03538 3.07267 D8 1.25601 -0.00076 0.00000 -0.10891 -0.10806 1.14795 D9 0.05408 0.00018 0.00000 -0.11233 -0.11292 -0.05884 D10 -0.21479 -0.00044 0.00000 -0.00399 -0.00385 -0.21864 D11 1.96371 -0.00045 0.00000 -0.01802 -0.01855 1.94516 D12 -2.31086 -0.00009 0.00000 -0.01595 -0.01638 -2.32724 D13 1.85176 0.00004 0.00000 0.00991 0.01028 1.86204 D14 -2.25293 0.00003 0.00000 -0.00413 -0.00442 -2.25735 D15 -0.24432 0.00039 0.00000 -0.00206 -0.00224 -0.24656 D16 -2.40730 0.00024 0.00000 0.00324 0.00399 -2.40331 D17 -0.22880 0.00023 0.00000 -0.01080 -0.01071 -0.23951 D18 1.77981 0.00059 0.00000 -0.00873 -0.00854 1.77127 D19 -0.78776 0.00094 0.00000 0.06377 0.06258 -0.72518 D20 1.31920 -0.00007 0.00000 0.01523 0.01446 1.33366 D21 2.26378 0.00107 0.00000 0.14458 0.14248 2.40626 D22 -2.94642 0.00062 0.00000 0.05695 0.05688 -2.88954 D23 -0.83946 -0.00039 0.00000 0.00841 0.00876 -0.83071 D24 0.10512 0.00075 0.00000 0.13776 0.13678 0.24190 D25 1.23216 0.00012 0.00000 0.04684 0.04645 1.27861 D26 -2.94406 -0.00090 0.00000 -0.00171 -0.00168 -2.94574 D27 -1.99948 0.00025 0.00000 0.12764 0.12635 -1.87314 D28 -0.10290 -0.00008 0.00000 -0.05332 -0.05361 -0.15651 D29 1.99256 -0.00044 0.00000 -0.06519 -0.06513 1.92743 D30 -2.28348 -0.00049 0.00000 -0.06053 -0.06020 -2.34368 D31 2.08082 0.00040 0.00000 -0.04815 -0.04891 2.03191 D32 -2.10691 0.00004 0.00000 -0.06002 -0.06042 -2.16733 D33 -0.09977 -0.00001 0.00000 -0.05536 -0.05549 -0.15525 D34 -2.19229 0.00029 0.00000 -0.05262 -0.05311 -2.24540 D35 -0.09683 -0.00007 0.00000 -0.06449 -0.06462 -0.16146 D36 1.91031 -0.00013 0.00000 -0.05984 -0.05969 1.85062 D37 1.19077 0.00050 0.00000 0.02307 0.02143 1.21220 D38 3.10408 0.00078 0.00000 0.00058 0.00051 3.10460 D39 -1.03646 0.00022 0.00000 0.01200 0.01101 -1.02545 D40 -0.97529 0.00088 0.00000 0.01441 0.01549 -0.95979 D41 0.93803 0.00116 0.00000 -0.00809 -0.00543 0.93260 D42 3.08066 0.00059 0.00000 0.00333 0.00507 3.08574 D43 -2.93635 0.00006 0.00000 -0.03292 -0.03626 -2.97261 D44 -1.02304 0.00034 0.00000 -0.05542 -0.05718 -1.08022 D45 1.11960 -0.00023 0.00000 -0.04400 -0.04668 1.07292 D46 -1.24151 0.00049 0.00000 0.10437 0.10476 -1.13675 D47 3.01627 0.00115 0.00000 0.12448 0.12468 3.14095 D48 0.91148 0.00076 0.00000 0.10486 0.10459 1.01608 D49 0.83397 -0.00078 0.00000 0.02855 0.02931 0.86328 D50 -1.19144 -0.00013 0.00000 0.04866 0.04922 -1.14221 D51 2.98696 -0.00051 0.00000 0.02905 0.02914 3.01610 D52 -2.32798 -0.00058 0.00000 0.11087 0.11112 -2.21686 D53 1.92979 0.00007 0.00000 0.13099 0.13104 2.06083 D54 -0.17499 -0.00031 0.00000 0.11137 0.11095 -0.06404 D55 1.23573 0.00012 0.00000 0.02986 0.02828 1.26401 D56 -0.93698 0.00055 0.00000 0.04669 0.04632 -0.89065 D57 -3.02859 0.00085 0.00000 0.04526 0.04479 -2.98380 D58 -0.66231 -0.00068 0.00000 -0.00163 -0.00251 -0.66483 D59 -2.83502 -0.00025 0.00000 0.01520 0.01553 -2.81949 D60 1.35656 0.00005 0.00000 0.01378 0.01400 1.37056 D61 2.49904 -0.00088 0.00000 -0.08105 -0.08312 2.41593 D62 0.32634 -0.00045 0.00000 -0.06422 -0.06507 0.26127 D63 -1.76527 -0.00015 0.00000 -0.06565 -0.06661 -1.83188 D64 1.00181 -0.00103 0.00000 0.12231 0.12064 1.12246 D65 -0.92249 -0.00079 0.00000 0.12693 0.12559 -0.79690 D66 -3.05053 -0.00036 0.00000 0.12579 0.12510 -2.92543 D67 -1.12039 -0.00099 0.00000 0.08260 0.08455 -1.03585 D68 -3.04470 -0.00075 0.00000 0.08722 0.08949 -2.95521 D69 1.11045 -0.00032 0.00000 0.08608 0.08900 1.19945 D70 2.93349 -0.00034 0.00000 0.18949 0.18719 3.12068 D71 1.00918 -0.00010 0.00000 0.19411 0.19213 1.20132 D72 -1.11885 0.00034 0.00000 0.19297 0.19165 -0.92721 D73 -0.04130 0.00013 0.00000 -0.05055 -0.05322 -0.09452 D74 1.73367 -0.00063 0.00000 -0.07432 -0.07553 1.65813 D75 -1.48479 -0.00068 0.00000 -0.10717 -0.10785 -1.59264 D76 -1.77878 0.00077 0.00000 0.02466 0.02302 -1.75576 D77 -0.00381 0.00002 0.00000 0.00090 0.00071 -0.00311 D78 3.06092 -0.00004 0.00000 -0.03196 -0.03161 3.02931 D79 1.46307 0.00079 0.00000 0.00006 -0.00169 1.46138 D80 -3.04514 0.00003 0.00000 -0.02371 -0.02401 -3.06915 D81 0.01959 -0.00003 0.00000 -0.05656 -0.05632 -0.03674 D82 -1.87755 0.00063 0.00000 0.02706 0.02808 -1.84947 D83 1.26820 0.00040 0.00000 0.00700 0.00784 1.27604 D84 0.00723 -0.00013 0.00000 -0.01732 -0.01739 -0.01016 D85 -3.13021 -0.00035 0.00000 -0.03738 -0.03762 3.11536 D86 3.05650 -0.00009 0.00000 0.00529 0.00526 3.06176 D87 -0.08094 -0.00032 0.00000 -0.01476 -0.01498 -0.09591 D88 1.84888 -0.00036 0.00000 0.02982 0.02827 1.87715 D89 -1.30316 -0.00010 0.00000 0.05271 0.05140 -1.25176 D90 -0.00080 0.00010 0.00000 0.01574 0.01617 0.01537 D91 3.13035 0.00035 0.00000 0.03862 0.03930 -3.11353 D92 -3.07183 0.00009 0.00000 0.04547 0.04529 -3.02654 D93 0.05931 0.00034 0.00000 0.06836 0.06843 0.12774 D94 -0.00763 0.00020 0.00000 0.02701 0.02730 0.01967 D95 3.13072 0.00036 0.00000 0.04264 0.04313 -3.10934 D96 0.00530 -0.00017 0.00000 -0.02628 -0.02676 -0.02146 D97 -3.12807 -0.00035 0.00000 -0.04428 -0.04498 3.11013 Item Value Threshold Converged? Maximum Force 0.017721 0.000450 NO RMS Force 0.001986 0.000300 NO Maximum Displacement 0.507045 0.001800 NO RMS Displacement 0.106766 0.001200 NO Predicted change in Energy=-2.423278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334953 -0.531582 2.237242 2 6 0 3.224777 -0.923223 -0.048685 3 6 0 2.472688 1.389813 0.606131 4 6 0 2.282191 -1.267288 0.980224 5 6 0 0.242963 0.675657 -0.679832 6 6 0 0.086925 -0.644902 -0.384854 7 6 0 3.424430 0.661302 -0.182337 8 6 0 2.274040 1.031611 2.002452 9 6 0 -0.577084 1.455606 0.287058 10 8 0 -1.230773 0.553948 1.151147 11 6 0 -0.835981 -0.748171 0.784519 12 8 0 -1.283209 -1.662507 1.454479 13 8 0 -0.783448 2.639387 0.491797 14 1 0 3.321910 -0.708365 2.747605 15 1 0 1.518969 -0.823842 2.944080 16 1 0 2.940930 -1.352234 -1.041909 17 1 0 4.257199 -1.288275 0.207408 18 1 0 1.854181 2.173424 0.153209 19 1 0 1.536270 -2.052932 0.826513 20 1 0 0.789600 1.138603 -1.500726 21 1 0 0.447921 -1.521935 -0.921250 22 1 0 4.469734 0.825472 0.198581 23 1 0 3.393047 0.943857 -1.263560 24 1 0 1.300782 1.438072 2.384733 25 1 0 3.094460 1.441976 2.652266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.484076 0.000000 3 C 2.524134 2.518841 0.000000 4 C 1.457443 1.437186 2.690060 0.000000 5 C 3.787237 3.441798 2.671215 3.269445 0.000000 6 C 3.455699 3.168058 3.288462 2.658946 1.362071 7 C 2.909346 1.602637 1.434651 2.525019 3.220161 8 C 1.581901 2.988719 1.455157 2.515940 3.383286 9 C 4.028907 4.497300 3.067123 4.008751 1.488515 10 O 3.882316 4.844952 3.835536 3.960686 2.353550 11 C 3.494587 4.149051 3.943360 3.167140 2.309920 12 O 3.870763 4.809156 4.913564 3.618451 3.514469 13 O 4.777662 5.389822 3.489546 4.989871 2.506486 14 H 1.125081 2.806214 3.115997 2.125334 4.810691 15 H 1.118421 3.446201 3.357954 2.153110 4.124248 16 H 3.434168 1.118532 3.233281 2.128422 3.394476 17 H 2.896177 1.124607 3.242779 2.120930 4.556129 18 H 3.448390 3.392421 1.096237 3.564498 2.352294 19 H 2.223186 2.212073 3.574624 1.094194 3.374450 20 H 4.376076 3.505658 2.708272 3.764473 1.089495 21 H 3.810218 2.971659 3.861457 2.654241 2.220292 22 H 3.248849 2.160785 2.114892 3.126653 4.319681 23 H 3.943615 2.233881 2.131123 3.340320 3.214918 24 H 2.229529 3.898589 2.130521 3.202309 3.330438 25 H 2.155001 3.592532 2.139157 3.285669 4.452096 6 7 8 9 10 6 C 0.000000 7 C 3.589725 0.000000 8 C 3.646012 2.496763 0.000000 9 C 2.303152 4.106503 3.354289 0.000000 10 O 2.352205 4.843617 3.638214 1.409591 0.000000 11 C 1.493269 4.590482 3.784603 2.274012 1.409181 12 O 2.509169 5.499193 4.495839 3.403544 2.237729 13 O 3.508935 4.698246 3.770312 1.218951 2.232465 14 H 4.503493 3.235901 2.163516 5.093056 4.986886 15 H 3.628301 3.951066 2.213482 4.080329 3.560055 16 H 3.012871 2.242089 3.923722 4.693245 5.083910 17 H 4.260973 2.155517 3.540759 5.559273 5.865345 18 H 3.369818 2.205626 2.213530 2.538549 3.624297 19 H 2.355962 3.456876 3.382535 4.131237 3.815460 20 H 2.218066 2.984677 3.806214 2.272551 3.384695 21 H 1.089598 3.764588 4.289912 3.372891 3.379664 22 H 4.659551 1.124593 2.849125 5.086774 5.785921 23 H 3.771834 1.117974 3.453507 4.292814 5.230923 24 H 3.671899 3.420980 1.121865 2.815480 2.951640 25 H 4.756514 2.958599 1.124165 4.367452 4.663646 11 12 13 14 15 11 C 0.000000 12 O 1.218552 0.000000 13 O 3.400588 4.436531 0.000000 14 H 4.598189 4.877466 5.757611 0.000000 15 H 3.196125 3.282449 4.827916 1.817288 0.000000 16 H 4.238607 4.916460 5.670652 3.862658 4.264890 17 H 5.154149 5.691340 6.396525 2.768332 3.899100 18 H 4.021349 5.123562 2.699788 4.146061 4.109128 19 H 2.707718 2.914830 5.245091 2.947365 2.448480 20 H 3.380056 4.569025 2.949064 5.279413 4.913194 21 H 2.270850 2.942900 4.563942 4.730983 4.071272 22 H 5.565095 6.392469 5.565266 3.188679 4.354884 23 H 4.994224 6.004019 4.837274 4.338703 4.933677 24 H 3.450522 4.141976 3.061108 2.970493 2.340241 25 H 4.871714 5.498772 4.597782 2.164438 2.775114 16 17 18 19 20 16 H 0.000000 17 H 1.815887 0.000000 18 H 3.878092 4.214355 0.000000 19 H 2.440297 2.893345 4.291444 0.000000 20 H 3.323102 4.564176 2.222541 4.019882 0.000000 21 H 2.501690 3.979832 4.097280 2.126297 2.744267 22 H 2.935721 2.124424 2.942813 4.157489 4.065597 23 H 2.350653 2.809434 2.426351 4.098386 2.621471 24 H 4.713573 4.573195 2.413854 3.830223 3.930366 25 H 4.634449 3.844940 2.884198 4.239777 4.759386 21 22 23 24 25 21 H 0.000000 22 H 4.789501 0.000000 23 H 3.856303 1.819650 0.000000 24 H 4.518687 3.898307 4.234604 0.000000 25 H 5.344058 2.879587 3.958658 1.813525 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.441764 0.897831 1.395913 2 6 0 -2.382593 0.674411 -0.892221 3 6 0 -1.366937 -1.339309 0.229355 4 6 0 -1.480265 1.339185 0.007437 5 6 0 0.759467 -0.684378 -1.248773 6 6 0 0.764674 0.677670 -1.254562 7 6 0 -2.400027 -0.912655 -0.670042 8 6 0 -1.203328 -0.662056 1.506869 9 6 0 1.668563 -1.136072 -0.160107 10 8 0 2.219130 0.000699 0.465651 11 6 0 1.675785 1.137924 -0.164657 12 8 0 2.018784 2.221294 0.275263 13 8 0 2.010312 -2.215196 0.292154 14 1 0 -2.439787 1.072585 1.885012 15 1 0 -0.660955 1.427317 1.996620 16 1 0 -2.155001 0.902347 -1.963370 17 1 0 -3.448692 0.970460 -0.690904 18 1 0 -0.665082 -2.130195 -0.059840 19 1 0 -0.830119 2.149113 -0.336928 20 1 0 0.265191 -1.374640 -1.931582 21 1 0 0.302731 1.369238 -1.958528 22 1 0 -3.417613 -1.103324 -0.230870 23 1 0 -2.342141 -1.421612 -1.663761 24 1 0 -0.187906 -0.863892 1.939028 25 1 0 -1.967889 -1.007075 2.255304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1538646 0.7180338 0.5890636 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2090879695 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 0.018491 -0.020546 -0.001618 Ang= 3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.625210359567E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 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 -0.000300265 -0.002327652 -0.011184168 2 6 0.000908336 0.004525758 -0.001089141 3 6 -0.003064660 -0.002524770 0.008100614 4 6 0.000705093 0.005783755 0.011543634 5 6 0.001121570 -0.003983728 0.000359314 6 6 -0.000200290 0.001116956 -0.000749521 7 6 0.000706990 -0.004762920 0.001121471 8 6 0.000824855 -0.001140320 -0.008214102 9 6 -0.001019660 0.001864039 0.002094125 10 8 -0.000422998 -0.000548451 0.001016553 11 6 0.001173012 0.000350478 -0.000639339 12 8 -0.000076222 -0.000641447 -0.000629247 13 8 0.000201554 0.001145789 -0.001230414 14 1 -0.000343657 0.000071323 -0.000416306 15 1 -0.000248050 -0.000414230 -0.000988618 16 1 0.000080866 0.000158419 -0.000174098 17 1 0.000004981 0.000151102 -0.000058473 18 1 0.000278141 0.000534573 0.001204592 19 1 -0.000724142 0.000757516 0.001353722 20 1 -0.000406788 0.000265852 -0.000036574 21 1 0.000166197 0.000281988 -0.000179257 22 1 0.000070237 0.000059032 -0.000158357 23 1 0.000001901 -0.000484219 -0.000009110 24 1 0.000353977 -0.000194992 -0.000139302 25 1 0.000209022 -0.000043848 -0.000898000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011543634 RMS 0.002680052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012950088 RMS 0.001399866 Search for a saddle point. Step number 58 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03561 0.00019 0.00172 0.00235 0.00509 Eigenvalues --- 0.00807 0.01152 0.01339 0.01550 0.01797 Eigenvalues --- 0.02282 0.02527 0.02979 0.03406 0.03455 Eigenvalues --- 0.03677 0.03705 0.03801 0.03841 0.04013 Eigenvalues --- 0.04077 0.04194 0.04282 0.04395 0.04657 Eigenvalues --- 0.05076 0.05220 0.05472 0.06392 0.06633 Eigenvalues --- 0.06885 0.07186 0.07520 0.08531 0.08712 Eigenvalues --- 0.09486 0.09530 0.11575 0.11800 0.12730 Eigenvalues --- 0.14324 0.16585 0.16761 0.25006 0.28563 Eigenvalues --- 0.28994 0.33703 0.34686 0.35836 0.36569 Eigenvalues --- 0.37516 0.37700 0.37799 0.38073 0.38118 Eigenvalues --- 0.38343 0.38970 0.39378 0.40542 0.43017 Eigenvalues --- 0.43460 0.44808 0.45291 0.50650 0.50811 Eigenvalues --- 0.69494 0.94562 1.29238 1.31059 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D27 D9 1 0.61607 0.55162 0.15459 -0.14275 0.13917 D53 D24 D3 A15 D21 1 0.12838 -0.12560 0.12479 -0.11932 -0.11698 RFO step: Lambda0=3.724091870D-07 Lambda=-1.73292759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03831323 RMS(Int)= 0.00073073 Iteration 2 RMS(Cart)= 0.00097427 RMS(Int)= 0.00018578 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00018578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75417 -0.01295 0.00000 -0.04711 -0.04731 2.70686 R2 2.98936 -0.00272 0.00000 -0.00950 -0.00960 2.97976 R3 2.12609 -0.00050 0.00000 0.00162 0.00162 2.12772 R4 2.11351 -0.00034 0.00000 0.00252 0.00252 2.11603 R5 2.71589 0.00068 0.00000 0.01097 0.01093 2.72682 R6 3.02854 -0.00544 0.00000 -0.02403 -0.02396 3.00459 R7 2.11372 0.00007 0.00000 0.00251 0.00251 2.11623 R8 2.12520 -0.00006 0.00000 -0.00014 -0.00014 2.12506 R9 5.04786 -0.00064 0.00000 -0.01492 -0.01479 5.03308 R10 2.71110 0.00058 0.00000 0.01198 0.01208 2.72317 R11 2.74985 -0.01001 0.00000 -0.03168 -0.03156 2.71828 R12 2.07159 -0.00027 0.00000 -0.00088 -0.00088 2.07071 R13 5.02468 -0.00011 0.00000 0.03314 0.03303 5.05771 R14 2.06773 -0.00024 0.00000 0.00321 0.00321 2.07093 R15 2.57394 -0.00246 0.00000 -0.00752 -0.00753 2.56641 R16 2.81289 0.00228 0.00000 0.01088 0.01086 2.82375 R17 2.05885 -0.00006 0.00000 -0.00022 -0.00022 2.05862 R18 2.82187 -0.00087 0.00000 -0.00179 -0.00179 2.82008 R19 2.05904 -0.00008 0.00000 -0.00027 -0.00027 2.05877 R20 2.12517 0.00002 0.00000 -0.00008 -0.00008 2.12509 R21 2.11267 -0.00011 0.00000 0.00148 0.00148 2.11414 R22 2.12002 -0.00043 0.00000 -0.00159 -0.00159 2.11842 R23 2.12436 -0.00038 0.00000 0.00338 0.00338 2.12774 R24 2.66374 0.00082 0.00000 0.00103 0.00106 2.66480 R25 2.30348 0.00087 0.00000 0.00009 0.00009 2.30358 R26 2.66297 0.00069 0.00000 0.00273 0.00277 2.66574 R27 2.30273 0.00016 0.00000 0.00056 0.00056 2.30329 A1 1.94918 0.00131 0.00000 0.00889 0.00837 1.95755 A2 1.92163 -0.00036 0.00000 0.00663 0.00670 1.92833 A3 1.96792 -0.00098 0.00000 -0.00974 -0.00954 1.95838 A4 1.83007 -0.00040 0.00000 -0.00419 -0.00396 1.82610 A5 1.90068 -0.00001 0.00000 0.00270 0.00278 1.90346 A6 1.88838 0.00047 0.00000 -0.00424 -0.00430 1.88407 A7 1.95855 -0.00049 0.00000 -0.00243 -0.00303 1.95552 A8 1.95785 0.00040 0.00000 -0.01023 -0.01009 1.94776 A9 1.94052 0.00007 0.00000 0.00310 0.00324 1.94376 A10 1.91429 0.00021 0.00000 0.00228 0.00234 1.91663 A11 1.79831 -0.00015 0.00000 0.01326 0.01351 1.81183 A12 1.88670 -0.00007 0.00000 -0.00412 -0.00424 1.88246 A13 1.72482 0.00110 0.00000 -0.00378 -0.00398 1.72084 A14 1.85687 -0.00075 0.00000 0.02143 0.02155 1.87842 A15 1.07156 0.00008 0.00000 0.02064 0.02081 1.09238 A16 2.08625 -0.00063 0.00000 -0.01250 -0.01252 2.07373 A17 2.10622 0.00078 0.00000 0.01401 0.01401 2.12023 A18 2.08908 -0.00014 0.00000 0.00051 -0.00009 2.08899 A19 2.06335 -0.00024 0.00000 0.01810 0.01812 2.08147 A20 1.93320 -0.00040 0.00000 0.02028 0.02039 1.95359 A21 2.10399 -0.00036 0.00000 -0.01533 -0.01551 2.08848 A22 1.68897 0.00076 0.00000 -0.05216 -0.05226 1.63671 A23 2.11580 0.00060 0.00000 -0.00302 -0.00319 2.11262 A24 1.08503 -0.00031 0.00000 0.00603 0.00667 1.09171 A25 1.82407 -0.00052 0.00000 0.00594 0.00542 1.82949 A26 1.57786 0.00002 0.00000 0.00590 0.00607 1.58393 A27 1.40029 0.00032 0.00000 -0.00670 -0.00646 1.39383 A28 1.87992 0.00051 0.00000 0.00287 0.00290 1.88282 A29 2.25573 0.00014 0.00000 0.01209 0.01195 2.26768 A30 2.14503 -0.00066 0.00000 -0.01546 -0.01537 2.12966 A31 1.81681 -0.00035 0.00000 -0.00489 -0.00566 1.81115 A32 1.66297 -0.00024 0.00000 -0.03262 -0.03237 1.63060 A33 1.36003 0.00042 0.00000 0.02433 0.02461 1.38465 A34 1.88330 0.00014 0.00000 -0.00120 -0.00133 1.88197 A35 2.25986 0.00013 0.00000 0.00127 0.00110 2.26096 A36 2.13484 -0.00027 0.00000 0.00086 0.00113 2.13597 A37 1.95366 -0.00036 0.00000 -0.00215 -0.00269 1.95097 A38 1.80481 -0.00010 0.00000 0.01754 0.01781 1.82262 A39 1.90396 0.00005 0.00000 -0.00606 -0.00599 1.89797 A40 1.93514 0.00022 0.00000 -0.00183 -0.00176 1.93338 A41 1.96553 0.00025 0.00000 -0.00191 -0.00176 1.96377 A42 1.89313 -0.00008 0.00000 -0.00425 -0.00432 1.88881 A43 1.96104 0.00045 0.00000 0.00286 0.00272 1.96376 A44 1.91862 -0.00018 0.00000 0.00214 0.00201 1.92063 A45 1.82020 0.00011 0.00000 -0.00479 -0.00476 1.81544 A46 1.93502 -0.00007 0.00000 0.01372 0.01367 1.94869 A47 1.94463 -0.00057 0.00000 -0.01507 -0.01499 1.92963 A48 1.87958 0.00027 0.00000 -0.00016 -0.00011 1.87948 A49 1.89495 -0.00068 0.00000 -0.00314 -0.00345 1.89150 A50 2.36205 -0.00118 0.00000 -0.01314 -0.01318 2.34887 A51 2.02610 0.00186 0.00000 0.01666 0.01662 2.04272 A52 1.87722 -0.00096 0.00000 -0.00212 -0.00230 1.87492 A53 1.88913 0.00098 0.00000 0.00448 0.00427 1.89340 A54 2.35926 -0.00133 0.00000 -0.00820 -0.00818 2.35108 A55 2.03474 0.00036 0.00000 0.00393 0.00394 2.03868 D1 0.92579 0.00008 0.00000 -0.03893 -0.03883 0.88696 D2 -0.99892 -0.00047 0.00000 0.00275 0.00308 -0.99584 D3 -2.20572 0.00016 0.00000 -0.01144 -0.01128 -2.21699 D4 -1.09980 0.00001 0.00000 -0.04323 -0.04325 -1.14304 D5 -3.02451 -0.00054 0.00000 -0.00155 -0.00133 -3.02584 D6 2.05188 0.00009 0.00000 -0.01574 -0.01569 2.03619 D7 3.07267 0.00033 0.00000 -0.03590 -0.03600 3.03666 D8 1.14795 -0.00023 0.00000 0.00577 0.00591 1.15386 D9 -0.05884 0.00040 0.00000 -0.00842 -0.00845 -0.06729 D10 -0.21864 -0.00016 0.00000 0.02912 0.02923 -0.18941 D11 1.94516 -0.00007 0.00000 0.05053 0.05053 1.99569 D12 -2.32724 0.00022 0.00000 0.04882 0.04883 -2.27841 D13 1.86204 -0.00014 0.00000 0.03921 0.03928 1.90132 D14 -2.25735 -0.00005 0.00000 0.06062 0.06059 -2.19676 D15 -0.24656 0.00024 0.00000 0.05891 0.05889 -0.18767 D16 -2.40331 0.00020 0.00000 0.03344 0.03358 -2.36973 D17 -0.23951 0.00029 0.00000 0.05485 0.05489 -0.18463 D18 1.77127 0.00058 0.00000 0.05314 0.05319 1.82446 D19 -0.72518 0.00044 0.00000 0.04766 0.04771 -0.67746 D20 1.33366 0.00036 0.00000 0.04480 0.04450 1.37815 D21 2.40626 0.00035 0.00000 0.01990 0.01970 2.42596 D22 -2.88954 0.00023 0.00000 0.05435 0.05457 -2.83497 D23 -0.83071 0.00016 0.00000 0.05150 0.05135 -0.77935 D24 0.24190 0.00014 0.00000 0.02660 0.02655 0.26845 D25 1.27861 0.00000 0.00000 0.06460 0.06473 1.34334 D26 -2.94574 -0.00008 0.00000 0.06175 0.06151 -2.88423 D27 -1.87314 -0.00009 0.00000 0.03685 0.03671 -1.83643 D28 -0.15651 -0.00024 0.00000 -0.04442 -0.04436 -0.20087 D29 1.92743 -0.00022 0.00000 -0.03721 -0.03711 1.89031 D30 -2.34368 -0.00035 0.00000 -0.03596 -0.03583 -2.37950 D31 2.03191 0.00007 0.00000 -0.05780 -0.05790 1.97401 D32 -2.16733 0.00009 0.00000 -0.05058 -0.05066 -2.21799 D33 -0.15525 -0.00003 0.00000 -0.04934 -0.04937 -0.20462 D34 -2.24540 0.00001 0.00000 -0.05488 -0.05489 -2.30029 D35 -0.16146 0.00003 0.00000 -0.04767 -0.04765 -0.20910 D36 1.85062 -0.00010 0.00000 -0.04642 -0.04636 1.80427 D37 1.21220 -0.00002 0.00000 -0.04060 -0.04080 1.17141 D38 3.10460 0.00047 0.00000 -0.03544 -0.03555 3.06904 D39 -1.02545 -0.00024 0.00000 -0.05170 -0.05181 -1.07726 D40 -0.95979 0.00046 0.00000 -0.03329 -0.03339 -0.99319 D41 0.93260 0.00095 0.00000 -0.02814 -0.02815 0.90445 D42 3.08574 0.00025 0.00000 -0.04440 -0.04441 3.04133 D43 -2.97261 0.00027 0.00000 -0.02532 -0.02557 -2.99818 D44 -1.08022 0.00076 0.00000 -0.02017 -0.02033 -1.10054 D45 1.07292 0.00005 0.00000 -0.03643 -0.03658 1.03634 D46 -1.13675 0.00003 0.00000 0.01260 0.01282 -1.12392 D47 3.14095 0.00023 0.00000 -0.00667 -0.00650 3.13445 D48 1.01608 0.00000 0.00000 0.00150 0.00157 1.01765 D49 0.86328 -0.00040 0.00000 0.03090 0.03105 0.89433 D50 -1.14221 -0.00019 0.00000 0.01163 0.01173 -1.13048 D51 3.01610 -0.00042 0.00000 0.01981 0.01980 3.03590 D52 -2.21686 -0.00060 0.00000 -0.00737 -0.00729 -2.22416 D53 2.06083 -0.00040 0.00000 -0.02664 -0.02661 2.03422 D54 -0.06404 -0.00062 0.00000 -0.01846 -0.01854 -0.08258 D55 1.26401 0.00025 0.00000 -0.02160 -0.02190 1.24211 D56 -0.89065 0.00021 0.00000 -0.03670 -0.03694 -0.92759 D57 -2.98380 0.00030 0.00000 -0.03569 -0.03587 -3.01967 D58 -0.66483 -0.00027 0.00000 -0.02558 -0.02548 -0.69030 D59 -2.81949 -0.00031 0.00000 -0.04067 -0.04052 -2.86000 D60 1.37056 -0.00022 0.00000 -0.03966 -0.03945 1.33110 D61 2.41593 -0.00004 0.00000 0.01280 0.01268 2.42861 D62 0.26127 -0.00008 0.00000 -0.00230 -0.00236 0.25891 D63 -1.83188 0.00002 0.00000 -0.00129 -0.00129 -1.83317 D64 1.12246 -0.00050 0.00000 -0.06017 -0.06016 1.06230 D65 -0.79690 -0.00051 0.00000 -0.04818 -0.04840 -0.84531 D66 -2.92543 -0.00027 0.00000 -0.05481 -0.05480 -2.98023 D67 -1.03585 -0.00047 0.00000 -0.06094 -0.06056 -1.09641 D68 -2.95521 -0.00048 0.00000 -0.04894 -0.04880 -3.00401 D69 1.19945 -0.00025 0.00000 -0.05557 -0.05520 1.14425 D70 3.12068 -0.00080 0.00000 -0.08492 -0.08479 3.03589 D71 1.20132 -0.00081 0.00000 -0.07292 -0.07303 1.12829 D72 -0.92721 -0.00058 0.00000 -0.07955 -0.07943 -1.00664 D73 -0.09452 0.00033 0.00000 0.04508 0.04499 -0.04953 D74 1.65813 -0.00003 0.00000 0.00709 0.00710 1.66523 D75 -1.59264 0.00003 0.00000 0.01692 0.01708 -1.57556 D76 -1.75576 0.00033 0.00000 0.03579 0.03564 -1.72012 D77 -0.00311 -0.00002 0.00000 -0.00221 -0.00225 -0.00536 D78 3.02931 0.00004 0.00000 0.00763 0.00773 3.03704 D79 1.46138 0.00036 0.00000 0.04409 0.04390 1.50528 D80 -3.06915 0.00000 0.00000 0.00609 0.00601 -3.06314 D81 -0.03674 0.00006 0.00000 0.01593 0.01599 -0.02075 D82 -1.84947 0.00048 0.00000 0.01650 0.01687 -1.83260 D83 1.27604 0.00062 0.00000 0.04902 0.04924 1.32528 D84 -0.01016 -0.00001 0.00000 0.02499 0.02492 0.01476 D85 3.11536 0.00013 0.00000 0.05752 0.05729 -3.11054 D86 3.06176 0.00000 0.00000 0.01873 0.01881 3.08057 D87 -0.09591 0.00015 0.00000 0.05126 0.05118 -0.04473 D88 1.87715 -0.00039 0.00000 -0.03858 -0.03894 1.83821 D89 -1.25176 -0.00052 0.00000 -0.06033 -0.06062 -1.31238 D90 0.01537 0.00005 0.00000 -0.02121 -0.02110 -0.00573 D91 -3.11353 -0.00009 0.00000 -0.04297 -0.04278 3.12687 D92 -3.02654 -0.00003 0.00000 -0.03024 -0.03023 -3.05677 D93 0.12774 -0.00016 0.00000 -0.05199 -0.05191 0.07583 D94 0.01967 0.00002 0.00000 -0.03805 -0.03775 -0.01807 D95 -3.10934 -0.00006 0.00000 -0.06323 -0.06335 3.11049 D96 -0.02146 -0.00005 0.00000 0.03648 0.03634 0.01488 D97 3.11013 0.00004 0.00000 0.05353 0.05351 -3.11955 Item Value Threshold Converged? Maximum Force 0.012950 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.176946 0.001800 NO RMS Displacement 0.038547 0.001200 NO Predicted change in Energy=-1.020735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332300 -0.504740 2.246485 2 6 0 3.193812 -0.925191 -0.041621 3 6 0 2.472411 1.390294 0.608854 4 6 0 2.277016 -1.249793 1.024343 5 6 0 0.249934 0.682664 -0.677034 6 6 0 0.106420 -0.642956 -0.419092 7 6 0 3.422382 0.642557 -0.175394 8 6 0 2.299492 1.051740 1.996163 9 6 0 -0.583592 1.434734 0.309091 10 8 0 -1.205542 0.504068 1.166739 11 6 0 -0.817032 -0.784647 0.744605 12 8 0 -1.281334 -1.728184 1.360844 13 8 0 -0.829319 2.613528 0.498900 14 1 0 3.309437 -0.687159 2.775321 15 1 0 1.503790 -0.779872 2.947719 16 1 0 2.850900 -1.343840 -1.022043 17 1 0 4.222466 -1.329749 0.165219 18 1 0 1.869077 2.190794 0.166241 19 1 0 1.518808 -2.031121 0.899338 20 1 0 0.785755 1.184348 -1.481987 21 1 0 0.483174 -1.502127 -0.972979 22 1 0 4.468669 0.806454 0.202805 23 1 0 3.394897 0.918713 -1.259184 24 1 0 1.355200 1.488249 2.413851 25 1 0 3.158353 1.444707 2.609110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480808 0.000000 3 C 2.508510 2.510977 0.000000 4 C 1.432407 1.442969 2.679714 0.000000 5 C 3.780627 3.413995 2.663391 3.276910 0.000000 6 C 3.475478 3.123160 3.284614 2.676423 1.358086 7 C 2.893106 1.589960 1.441041 2.516390 3.212114 8 C 1.576822 2.976681 1.438453 2.498398 3.388641 9 C 4.002185 4.467777 3.070992 3.987650 1.494262 10 O 3.834042 4.780923 3.824130 3.901861 2.355803 11 C 3.500326 4.089593 3.945787 3.141297 2.304881 12 O 3.916571 4.758007 4.937711 3.606098 3.508549 13 O 4.772157 5.385190 3.522756 4.985043 2.505163 14 H 1.125939 2.829344 3.116087 2.109116 4.812039 15 H 1.119757 3.437069 3.334387 2.125577 4.104875 16 H 3.414134 1.119858 3.206020 2.127413 3.315234 17 H 2.930023 1.124535 3.264680 2.128206 4.532130 18 H 3.436262 3.392269 1.095773 3.569368 2.367951 19 H 2.192353 2.216781 3.563680 1.095891 3.385206 20 H 4.375652 3.510491 2.694223 3.798762 1.089376 21 H 3.844346 2.923669 3.850371 2.696449 2.217047 22 H 3.234181 2.164164 2.119148 3.115513 4.311284 23 H 3.930018 2.218756 2.136102 3.341642 3.207087 24 H 2.225925 3.903143 2.125035 3.205831 3.379963 25 H 2.148070 3.555847 2.115301 3.247856 4.454026 6 7 8 9 10 6 C 0.000000 7 C 3.564763 0.000000 8 C 3.676277 2.478704 0.000000 9 C 2.307198 4.112189 3.362302 0.000000 10 O 2.356219 4.820600 3.643234 1.410149 0.000000 11 C 1.492324 4.566830 3.827719 2.273724 1.410647 12 O 2.504346 5.486837 4.577545 3.405448 2.241956 13 O 3.510413 4.734592 3.804002 1.219001 2.244409 14 H 4.523885 3.238459 2.156582 5.073499 4.938784 15 H 3.647849 3.931683 2.212104 4.027903 3.487244 16 H 2.896025 2.233647 3.892612 4.613906 4.965909 17 H 4.213660 2.155491 3.566746 5.546283 5.816287 18 H 3.388172 2.219574 2.198025 2.570529 3.646824 19 H 2.379096 3.453576 3.364004 4.096417 3.731055 20 H 2.220424 2.992077 3.795592 2.268428 3.382868 21 H 1.089454 3.724883 4.317066 3.377403 3.384520 22 H 4.638617 1.124551 2.825178 5.092286 5.763444 23 H 3.736126 1.118757 3.437280 4.307451 5.217381 24 H 3.758597 3.419448 1.121021 2.862132 3.013520 25 H 4.779396 2.909745 1.125952 4.392305 4.691355 11 12 13 14 15 11 C 0.000000 12 O 1.218847 0.000000 13 O 3.407068 4.449463 0.000000 14 H 4.600114 4.915247 5.762458 0.000000 15 H 3.199992 3.342810 4.791166 1.816226 0.000000 16 H 4.109436 4.785523 5.614093 3.880910 4.229867 17 H 5.101897 5.646244 6.417266 2.838869 3.928851 18 H 4.050054 5.168225 2.751492 4.143011 4.085940 19 H 2.652129 2.854042 5.219848 2.920941 2.400357 20 H 3.376919 4.564798 2.928299 5.291142 4.898574 21 H 2.270552 2.934505 4.563736 4.764629 4.115238 22 H 5.546511 6.389677 5.605521 3.192575 4.340679 23 H 4.965576 5.978105 4.879268 4.343196 4.915232 24 H 3.559639 4.290172 3.115352 2.946540 2.334837 25 H 4.924437 5.597876 4.660542 2.143666 2.793025 16 17 18 19 20 16 H 0.000000 17 H 1.814106 0.000000 18 H 3.856116 4.234697 0.000000 19 H 2.436910 2.888012 4.299381 0.000000 20 H 3.296681 4.565627 2.214312 4.067839 0.000000 21 H 2.373518 3.912481 4.105632 2.204074 2.750962 22 H 2.956551 2.150673 2.945439 4.151948 4.067578 23 H 2.339084 2.787359 2.445025 4.108581 2.632076 24 H 4.697150 4.606373 2.410268 3.834903 3.948947 25 H 4.588659 3.847407 2.861203 4.206281 4.736463 21 22 23 24 25 21 H 0.000000 22 H 4.753545 0.000000 23 H 3.797434 1.817416 0.000000 24 H 4.601456 3.879079 4.239802 0.000000 25 H 5.354603 2.813289 3.911050 1.814216 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.444294 0.839938 1.422830 2 6 0 -2.329103 0.729673 -0.892200 3 6 0 -1.385942 -1.336932 0.177659 4 6 0 -1.455547 1.340120 0.080637 5 6 0 0.763401 -0.672212 -1.247868 6 6 0 0.773327 0.685838 -1.248753 7 6 0 -2.400450 -0.849569 -0.722257 8 6 0 -1.255950 -0.724796 1.472857 9 6 0 1.661226 -1.136784 -0.147458 10 8 0 2.182650 -0.003101 0.509354 11 6 0 1.671021 1.136918 -0.145258 12 8 0 2.035787 2.221642 0.274155 13 8 0 2.021320 -2.227775 0.260014 14 1 0 -2.437931 1.022772 1.919817 15 1 0 -0.651441 1.323856 2.048180 16 1 0 -2.023310 0.985427 -1.938700 17 1 0 -3.394022 1.063026 -0.752906 18 1 0 -0.703577 -2.143803 -0.112267 19 1 0 -0.777695 2.154034 -0.200503 20 1 0 0.284869 -1.368380 -1.935690 21 1 0 0.316751 1.382355 -1.951115 22 1 0 -3.427670 -1.040508 -0.306353 23 1 0 -2.339075 -1.323184 -1.733958 24 1 0 -0.275660 -0.978609 1.953792 25 1 0 -2.075427 -1.076282 2.160377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1515712 0.7204899 0.5909899 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5262855324 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.011911 0.004405 0.003263 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.663765828773E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9999 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 0.000414603 0.001171404 0.007466432 2 6 0.000281656 0.002393842 0.000185657 3 6 0.000794456 0.001297778 -0.004326783 4 6 -0.000345732 -0.004993212 -0.007349325 5 6 0.000138514 0.002529678 0.001105372 6 6 -0.000222555 -0.000770767 0.000582732 7 6 -0.001473749 -0.002096651 -0.000949366 8 6 0.000153588 0.002015333 0.003891190 9 6 0.000026238 -0.000695214 -0.001216303 10 8 -0.000183208 0.000458589 -0.000592210 11 6 -0.000214570 -0.000683766 -0.000231793 12 8 0.000370490 0.000642060 0.000303555 13 8 0.000344574 -0.000970880 0.000982628 14 1 0.000247084 0.000352474 0.000169843 15 1 -0.000174852 0.000221539 0.000478587 16 1 0.000515811 -0.000112882 0.000006169 17 1 -0.000088394 0.000218018 0.000249274 18 1 0.000116963 -0.000313665 -0.000595540 19 1 -0.000561462 0.000307985 -0.000897564 20 1 0.000069444 -0.000471473 -0.000402861 21 1 0.000207751 -0.000145175 0.000210917 22 1 -0.000079226 -0.000262744 0.000259810 23 1 -0.000001945 0.000187388 0.000177178 24 1 -0.000280486 -0.000083485 0.000039567 25 1 -0.000054990 -0.000196174 0.000452835 ------------------------------------------------------------------- Cartesian Forces: Max 0.007466432 RMS 0.001665303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008078220 RMS 0.000803277 Search for a saddle point. Step number 59 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 47 48 49 56 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03475 -0.00080 0.00099 0.00216 0.00517 Eigenvalues --- 0.00825 0.01174 0.01334 0.01562 0.01795 Eigenvalues --- 0.02312 0.02524 0.02983 0.03403 0.03452 Eigenvalues --- 0.03679 0.03715 0.03804 0.03841 0.04013 Eigenvalues --- 0.04077 0.04199 0.04285 0.04421 0.04728 Eigenvalues --- 0.05094 0.05243 0.05491 0.06409 0.06612 Eigenvalues --- 0.06882 0.07188 0.07524 0.08543 0.08717 Eigenvalues --- 0.09484 0.09529 0.11576 0.11778 0.12756 Eigenvalues --- 0.14388 0.16634 0.16828 0.25011 0.28557 Eigenvalues --- 0.29028 0.34010 0.34703 0.35915 0.36560 Eigenvalues --- 0.37518 0.37700 0.37799 0.38073 0.38121 Eigenvalues --- 0.38343 0.38978 0.39378 0.40556 0.43077 Eigenvalues --- 0.43466 0.44783 0.45223 0.50678 0.50832 Eigenvalues --- 0.69492 0.94544 1.29235 1.31074 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D6 D27 1 0.58987 0.54801 0.15839 0.15603 -0.15135 D54 D9 D63 D24 A15 1 0.13983 0.13689 -0.13351 -0.12997 -0.12943 RFO step: Lambda0=7.059963426D-06 Lambda=-9.93294086D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08493935 RMS(Int)= 0.00325804 Iteration 2 RMS(Cart)= 0.00414424 RMS(Int)= 0.00076285 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00076282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70686 0.00808 0.00000 0.03400 0.03411 2.74097 R2 2.97976 0.00161 0.00000 0.01839 0.01881 2.99857 R3 2.12772 0.00024 0.00000 -0.00236 -0.00236 2.12536 R4 2.11603 0.00037 0.00000 0.00116 0.00116 2.11719 R5 2.72682 0.00019 0.00000 -0.00344 -0.00365 2.72316 R6 3.00459 -0.00121 0.00000 -0.01534 -0.01565 2.98894 R7 2.11623 -0.00012 0.00000 0.00136 0.00136 2.11758 R8 2.12506 -0.00011 0.00000 0.00084 0.00084 2.12590 R9 5.03308 -0.00016 0.00000 0.05081 0.05065 5.08373 R10 2.72317 0.00007 0.00000 -0.00277 -0.00278 2.72039 R11 2.71828 0.00482 0.00000 0.01766 0.01787 2.73616 R12 2.07071 -0.00005 0.00000 -0.00210 -0.00210 2.06861 R13 5.05771 -0.00060 0.00000 -0.00043 -0.00033 5.05738 R14 2.07093 0.00027 0.00000 0.00049 0.00049 2.07143 R15 2.56641 0.00099 0.00000 0.00449 0.00468 2.57109 R16 2.82375 -0.00107 0.00000 -0.00823 -0.00816 2.81558 R17 2.05862 0.00011 0.00000 0.00007 0.00007 2.05870 R18 2.82008 -0.00029 0.00000 0.00052 0.00064 2.82072 R19 2.05877 0.00008 0.00000 0.00018 0.00018 2.05895 R20 2.12509 -0.00002 0.00000 0.00220 0.00220 2.12729 R21 2.11414 -0.00013 0.00000 -0.00048 -0.00048 2.11367 R22 2.11842 0.00022 0.00000 -0.00251 -0.00251 2.11591 R23 2.12774 0.00014 0.00000 -0.00141 -0.00141 2.12634 R24 2.66480 -0.00035 0.00000 -0.00140 -0.00166 2.66314 R25 2.30358 -0.00086 0.00000 -0.00082 -0.00082 2.30276 R26 2.66574 -0.00005 0.00000 -0.00197 -0.00220 2.66353 R27 2.30329 -0.00048 0.00000 -0.00052 -0.00052 2.30277 A1 1.95755 -0.00120 0.00000 0.00866 0.00488 1.96242 A2 1.92833 0.00043 0.00000 0.00585 0.00698 1.93531 A3 1.95838 0.00067 0.00000 -0.00912 -0.00820 1.95018 A4 1.82610 0.00007 0.00000 -0.00672 -0.00560 1.82050 A5 1.90346 0.00023 0.00000 -0.00008 0.00121 1.90466 A6 1.88407 -0.00021 0.00000 0.00143 0.00087 1.88494 A7 1.95552 0.00068 0.00000 0.01373 0.01218 1.96770 A8 1.94776 -0.00009 0.00000 -0.00424 -0.00385 1.94391 A9 1.94376 -0.00015 0.00000 -0.00314 -0.00274 1.94102 A10 1.91663 -0.00051 0.00000 -0.00675 -0.00640 1.91023 A11 1.81183 0.00000 0.00000 0.00392 0.00457 1.81640 A12 1.88246 0.00005 0.00000 -0.00365 -0.00390 1.87856 A13 1.72084 -0.00077 0.00000 0.02267 0.02296 1.74379 A14 1.87842 0.00064 0.00000 0.00156 0.00060 1.87902 A15 1.09238 0.00003 0.00000 -0.03192 -0.03104 1.06134 A16 2.07373 0.00025 0.00000 -0.00943 -0.01010 2.06363 A17 2.12023 -0.00025 0.00000 -0.00510 -0.00466 2.11558 A18 2.08899 0.00000 0.00000 0.01433 0.01450 2.10350 A19 2.08147 -0.00030 0.00000 0.00728 0.00703 2.08849 A20 1.95359 0.00037 0.00000 -0.03195 -0.03314 1.92045 A21 2.08848 0.00023 0.00000 0.00127 0.00131 2.08979 A22 1.63671 -0.00028 0.00000 0.02426 0.02458 1.66129 A23 2.11262 0.00006 0.00000 -0.00895 -0.00882 2.10380 A24 1.09171 -0.00015 0.00000 -0.00903 -0.00820 1.08351 A25 1.82949 0.00031 0.00000 -0.00794 -0.01035 1.81914 A26 1.58393 0.00000 0.00000 0.01442 0.01512 1.59905 A27 1.39383 -0.00011 0.00000 -0.00658 -0.00549 1.38835 A28 1.88282 -0.00018 0.00000 -0.00124 -0.00132 1.88150 A29 2.26768 -0.00053 0.00000 -0.00653 -0.00629 2.26139 A30 2.12966 0.00070 0.00000 0.00805 0.00792 2.13758 A31 1.81115 0.00007 0.00000 0.01266 0.00998 1.82113 A32 1.63060 0.00005 0.00000 -0.06897 -0.06783 1.56278 A33 1.38465 -0.00021 0.00000 0.03064 0.03166 1.41631 A34 1.88197 0.00011 0.00000 0.00049 0.00022 1.88219 A35 2.26096 -0.00025 0.00000 -0.00006 -0.00015 2.26081 A36 2.13597 0.00015 0.00000 0.00129 0.00151 2.13748 A37 1.95097 0.00085 0.00000 0.00814 0.00666 1.95762 A38 1.82262 -0.00017 0.00000 -0.00526 -0.00459 1.81803 A39 1.89797 -0.00038 0.00000 0.00784 0.00809 1.90606 A40 1.93338 -0.00042 0.00000 -0.01153 -0.01129 1.92210 A41 1.96377 -0.00012 0.00000 0.00063 0.00108 1.96484 A42 1.88881 0.00021 0.00000 -0.00021 -0.00043 1.88838 A43 1.96376 -0.00035 0.00000 -0.00260 -0.00620 1.95756 A44 1.92063 0.00017 0.00000 -0.01091 -0.01000 1.91063 A45 1.81544 -0.00027 0.00000 -0.00106 0.00035 1.81579 A46 1.94869 0.00001 0.00000 0.00792 0.00918 1.95786 A47 1.92963 0.00051 0.00000 -0.00116 -0.00054 1.92909 A48 1.87948 -0.00007 0.00000 0.00756 0.00699 1.88647 A49 1.89150 0.00012 0.00000 0.00193 0.00211 1.89360 A50 2.34887 0.00086 0.00000 0.00957 0.00948 2.35835 A51 2.04272 -0.00097 0.00000 -0.01143 -0.01152 2.03120 A52 1.87492 0.00043 0.00000 0.00173 0.00161 1.87653 A53 1.89340 -0.00048 0.00000 -0.00288 -0.00262 1.89078 A54 2.35108 0.00070 0.00000 0.00588 0.00575 2.35683 A55 2.03868 -0.00022 0.00000 -0.00300 -0.00312 2.03556 D1 0.88696 -0.00027 0.00000 -0.09489 -0.09529 0.79168 D2 -0.99584 0.00001 0.00000 -0.10776 -0.10728 -1.10311 D3 -2.21699 -0.00003 0.00000 -0.08278 -0.08255 -2.29955 D4 -1.14304 0.00011 0.00000 -0.09561 -0.09583 -1.23888 D5 -3.02584 0.00039 0.00000 -0.10849 -0.10782 -3.13367 D6 2.03619 0.00035 0.00000 -0.08351 -0.08310 1.95309 D7 3.03666 -0.00037 0.00000 -0.09534 -0.09621 2.94045 D8 1.15386 -0.00009 0.00000 -0.10821 -0.10820 1.04566 D9 -0.06729 -0.00013 0.00000 -0.08323 -0.08348 -0.15077 D10 -0.18941 0.00023 0.00000 0.14798 0.14762 -0.04179 D11 1.99569 0.00012 0.00000 0.14809 0.14751 2.14320 D12 -2.27841 -0.00003 0.00000 0.15140 0.15129 -2.12712 D13 1.90132 0.00015 0.00000 0.15549 0.15516 2.05648 D14 -2.19676 0.00004 0.00000 0.15560 0.15505 -2.04172 D15 -0.18767 -0.00011 0.00000 0.15891 0.15883 -0.02884 D16 -2.36973 0.00005 0.00000 0.15370 0.15387 -2.21586 D17 -0.18463 -0.00007 0.00000 0.15381 0.15376 -0.03087 D18 1.82446 -0.00022 0.00000 0.15711 0.15754 1.98200 D19 -0.67746 -0.00044 0.00000 -0.02638 -0.02613 -0.70359 D20 1.37815 -0.00030 0.00000 -0.04596 -0.04695 1.33120 D21 2.42596 -0.00068 0.00000 -0.03842 -0.03874 2.38722 D22 -2.83497 -0.00021 0.00000 -0.02458 -0.02389 -2.85886 D23 -0.77935 -0.00007 0.00000 -0.04416 -0.04471 -0.82407 D24 0.26845 -0.00045 0.00000 -0.03662 -0.03650 0.23195 D25 1.34334 -0.00011 0.00000 -0.01483 -0.01443 1.32891 D26 -2.88423 0.00003 0.00000 -0.03441 -0.03525 -2.91948 D27 -1.83643 -0.00035 0.00000 -0.02687 -0.02704 -1.86346 D28 -0.20087 0.00034 0.00000 0.07361 0.07389 -0.12698 D29 1.89031 0.00019 0.00000 0.06087 0.06106 1.95137 D30 -2.37950 0.00018 0.00000 0.06150 0.06186 -2.31764 D31 1.97401 0.00033 0.00000 0.07297 0.07285 2.04687 D32 -2.21799 0.00018 0.00000 0.06023 0.06002 -2.15797 D33 -0.20462 0.00017 0.00000 0.06086 0.06082 -0.14380 D34 -2.30029 0.00017 0.00000 0.06781 0.06789 -2.23240 D35 -0.20910 0.00001 0.00000 0.05507 0.05505 -0.15405 D36 1.80427 0.00001 0.00000 0.05570 0.05585 1.86012 D37 1.17141 -0.00057 0.00000 -0.10584 -0.10531 1.06610 D38 3.06904 -0.00073 0.00000 -0.10387 -0.10357 2.96547 D39 -1.07726 0.00000 0.00000 -0.09794 -0.09805 -1.17531 D40 -0.99319 -0.00073 0.00000 -0.10689 -0.10551 -1.09870 D41 0.90445 -0.00089 0.00000 -0.10491 -0.10377 0.80067 D42 3.04133 -0.00016 0.00000 -0.09898 -0.09825 2.94308 D43 -2.99818 -0.00046 0.00000 -0.11894 -0.11874 -3.11692 D44 -1.10054 -0.00062 0.00000 -0.11697 -0.11701 -1.21755 D45 1.03634 0.00011 0.00000 -0.11104 -0.11148 0.92485 D46 -1.12392 0.00001 0.00000 -0.02398 -0.02289 -1.14682 D47 3.13445 -0.00005 0.00000 -0.01521 -0.01418 3.12027 D48 1.01765 0.00006 0.00000 -0.00712 -0.00635 1.01129 D49 0.89433 0.00038 0.00000 -0.01067 -0.01096 0.88337 D50 -1.13048 0.00032 0.00000 -0.00190 -0.00224 -1.13273 D51 3.03590 0.00043 0.00000 0.00619 0.00558 3.04148 D52 -2.22416 0.00041 0.00000 -0.00083 -0.00076 -2.22491 D53 2.03422 0.00035 0.00000 0.00794 0.00796 2.04218 D54 -0.08258 0.00046 0.00000 0.01603 0.01578 -0.06680 D55 1.24211 -0.00007 0.00000 -0.07619 -0.07697 1.16514 D56 -0.92759 -0.00003 0.00000 -0.06587 -0.06605 -0.99365 D57 -3.01967 -0.00030 0.00000 -0.07986 -0.08069 -3.10036 D58 -0.69030 0.00031 0.00000 -0.10083 -0.10086 -0.79116 D59 -2.86000 0.00035 0.00000 -0.09050 -0.08994 -2.94994 D60 1.33110 0.00008 0.00000 -0.10450 -0.10458 1.22653 D61 2.42861 0.00028 0.00000 -0.11075 -0.11124 2.31736 D62 0.25891 0.00031 0.00000 -0.10042 -0.10033 0.15858 D63 -1.83317 0.00005 0.00000 -0.11441 -0.11496 -1.94813 D64 1.06230 0.00037 0.00000 -0.06828 -0.06997 0.99233 D65 -0.84531 0.00023 0.00000 -0.05133 -0.05278 -0.89808 D66 -2.98023 0.00007 0.00000 -0.06392 -0.06453 -3.04477 D67 -1.09641 0.00073 0.00000 -0.07823 -0.07887 -1.17528 D68 -3.00401 0.00059 0.00000 -0.06127 -0.06168 -3.06569 D69 1.14425 0.00043 0.00000 -0.07386 -0.07343 1.07082 D70 3.03589 0.00046 0.00000 -0.05622 -0.05659 2.97930 D71 1.12829 0.00032 0.00000 -0.03926 -0.03939 1.08889 D72 -1.00664 0.00016 0.00000 -0.05186 -0.05115 -1.05779 D73 -0.04953 -0.00010 0.00000 0.09262 0.09231 0.04278 D74 1.66523 0.00001 0.00000 0.02210 0.02202 1.68725 D75 -1.57556 0.00017 0.00000 0.04207 0.04243 -1.53312 D76 -1.72012 -0.00015 0.00000 0.08003 0.07984 -1.64028 D77 -0.00536 -0.00004 0.00000 0.00950 0.00955 0.00419 D78 3.03704 0.00012 0.00000 0.02948 0.02996 3.06700 D79 1.50528 -0.00012 0.00000 0.07564 0.07501 1.58029 D80 -3.06314 -0.00001 0.00000 0.00511 0.00472 -3.05843 D81 -0.02075 0.00015 0.00000 0.02508 0.02513 0.00438 D82 -1.83260 -0.00031 0.00000 -0.00361 -0.00166 -1.83426 D83 1.32528 -0.00055 0.00000 -0.00943 -0.00783 1.31745 D84 0.01476 -0.00001 0.00000 -0.00723 -0.00761 0.00716 D85 -3.11054 -0.00025 0.00000 -0.01305 -0.01378 -3.12432 D86 3.08057 -0.00010 0.00000 -0.00406 -0.00397 3.07660 D87 -0.04473 -0.00034 0.00000 -0.00988 -0.01014 -0.05488 D88 1.83821 0.00018 0.00000 -0.01946 -0.02100 1.81721 D89 -1.31238 0.00033 0.00000 -0.01771 -0.01900 -1.33138 D90 -0.00573 0.00008 0.00000 -0.00878 -0.00847 -0.01420 D91 3.12687 0.00022 0.00000 -0.00704 -0.00647 3.12040 D92 -3.05677 -0.00004 0.00000 -0.02693 -0.02702 -3.08379 D93 0.07583 0.00010 0.00000 -0.02518 -0.02502 0.05081 D94 -0.01807 0.00005 0.00000 0.00155 0.00212 -0.01596 D95 3.11049 0.00026 0.00000 0.00640 0.00717 3.11767 D96 0.01488 -0.00008 0.00000 0.00409 0.00356 0.01844 D97 -3.11955 -0.00020 0.00000 0.00264 0.00192 -3.11762 Item Value Threshold Converged? Maximum Force 0.008078 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.348737 0.001800 NO RMS Displacement 0.084833 0.001200 NO Predicted change in Energy=-7.162976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.237961 -0.455251 2.246986 2 6 0 3.210651 -0.940466 -0.004151 3 6 0 2.506417 1.399298 0.562919 4 6 0 2.244856 -1.235028 1.023983 5 6 0 0.206177 0.723190 -0.657294 6 6 0 0.109168 -0.620528 -0.467170 7 6 0 3.435147 0.612210 -0.205397 8 6 0 2.359499 1.102874 1.972527 9 6 0 -0.601198 1.392455 0.401080 10 8 0 -1.168401 0.400011 1.225328 11 6 0 -0.769413 -0.852609 0.717008 12 8 0 -1.192899 -1.837291 1.296643 13 8 0 -0.867081 2.547673 0.683366 14 1 0 3.134779 -0.696504 2.881373 15 1 0 1.319246 -0.649860 2.857984 16 1 0 2.921183 -1.405390 -0.981775 17 1 0 4.229374 -1.330804 0.270464 18 1 0 1.901321 2.181324 0.093261 19 1 0 1.486179 -2.011005 0.869648 20 1 0 0.698103 1.277338 -1.455890 21 1 0 0.505547 -1.436733 -1.070336 22 1 0 4.485776 0.788110 0.158573 23 1 0 3.399351 0.850708 -1.297592 24 1 0 1.482880 1.631294 2.426422 25 1 0 3.282851 1.408455 2.538332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.499835 0.000000 3 C 2.519426 2.508388 0.000000 4 C 1.450460 1.441037 2.687130 0.000000 5 C 3.735199 3.495885 2.690195 3.289000 0.000000 6 C 3.453363 3.152133 3.299634 2.676249 1.360564 7 C 2.930343 1.581677 1.439568 2.518027 3.262327 8 C 1.586774 2.967652 1.447912 2.525601 3.420075 9 C 3.857747 4.487418 3.111834 3.923225 1.489941 10 O 3.657671 4.741792 3.865443 3.790014 2.353332 11 C 3.397503 4.045825 3.978177 3.053898 2.307298 12 O 3.818898 4.678420 4.969789 3.500746 3.511601 13 O 4.593881 5.409962 3.565636 4.910091 2.505592 14 H 1.124693 2.896813 3.187861 2.128819 4.807745 15 H 1.120370 3.442917 3.297840 2.136055 3.934637 16 H 3.434305 1.120577 3.228681 2.123560 3.465169 17 H 2.939211 1.124978 3.241538 2.124919 4.611480 18 H 3.421021 3.386651 1.094661 3.557488 2.358602 19 H 2.209661 2.209837 3.572833 1.096152 3.383161 20 H 4.368560 3.652273 2.713017 3.854114 1.089416 21 H 3.869003 2.949681 3.835893 2.729845 2.219345 22 H 3.310602 2.154158 2.110665 3.140660 4.357158 23 H 3.952010 2.217409 2.135364 3.327591 3.259233 24 H 2.226211 3.937871 2.138714 3.280738 3.458891 25 H 2.156404 3.462205 2.122544 3.218491 4.488601 6 7 8 9 10 6 C 0.000000 7 C 3.556727 0.000000 8 C 3.739816 2.478129 0.000000 9 C 2.304469 4.155560 3.364377 0.000000 10 O 2.353344 4.825418 3.674017 1.409272 0.000000 11 C 1.492663 4.546961 3.897477 2.273415 1.409481 12 O 2.507374 5.447476 4.660570 3.403439 2.238572 13 O 3.509172 4.800529 3.763004 1.218568 2.235390 14 H 4.513628 3.366171 2.159819 4.947033 4.739430 15 H 3.538615 3.931178 2.222214 3.727671 3.155342 16 H 2.964500 2.222078 3.915964 4.706102 4.985526 17 H 4.245551 2.152335 3.509451 5.546858 5.748344 18 H 3.372872 2.214483 2.214639 2.641907 3.725298 19 H 2.369951 3.440269 3.416909 4.019980 3.603651 20 H 2.219528 3.081808 3.813754 2.269311 3.382671 21 H 1.089549 3.678158 4.375586 3.375537 3.383164 22 H 4.640098 1.125715 2.812572 5.128484 5.767001 23 H 3.698572 1.118505 3.440721 4.379882 5.237614 24 H 3.915439 3.431669 1.119692 2.915894 3.160376 25 H 4.818929 2.860987 1.125209 4.433277 4.749166 11 12 13 14 15 11 C 0.000000 12 O 1.218571 0.000000 13 O 3.401851 4.439614 0.000000 14 H 4.466718 4.747796 5.600965 0.000000 15 H 2.997896 3.187264 4.442208 1.816283 0.000000 16 H 4.100236 4.722648 5.722792 3.933454 4.228567 17 H 5.041423 5.541717 6.417705 2.901263 3.953200 18 H 4.089820 5.212638 2.854205 4.192479 3.999763 19 H 2.540251 2.718449 5.133622 2.914247 2.415380 20 H 3.378129 4.566534 2.939382 5.352130 4.765440 21 H 2.271854 2.940706 4.564545 4.803833 4.088150 22 H 5.533608 6.358874 5.659023 3.382737 4.402441 23 H 4.933406 5.919810 5.000632 4.464036 4.883375 24 H 3.763601 4.524077 3.065992 2.890397 2.327378 25 H 4.985025 5.666480 4.686219 2.137862 2.862618 16 17 18 19 20 16 H 0.000000 17 H 1.812465 0.000000 18 H 3.880764 4.217378 0.000000 19 H 2.419457 2.889085 4.283776 0.000000 20 H 3.516233 4.717264 2.159813 4.103947 0.000000 21 H 2.417463 3.959275 4.048763 2.248325 2.748074 22 H 2.925711 2.137301 2.936787 4.163922 4.146360 23 H 2.327737 2.811892 2.439078 4.067745 2.739308 24 H 4.786018 4.578801 2.433366 3.961047 3.976620 25 H 4.521026 3.680037 2.912787 4.207759 4.759404 21 22 23 24 25 21 H 0.000000 22 H 4.722538 0.000000 23 H 3.695691 1.817871 0.000000 24 H 4.753450 3.856356 4.260335 0.000000 25 H 5.369450 2.737720 3.878011 1.817162 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.292301 0.728377 1.491976 2 6 0 -2.325177 0.862100 -0.780569 3 6 0 -1.454834 -1.336223 0.057223 4 6 0 -1.368562 1.346618 0.182093 5 6 0 0.777558 -0.667024 -1.286557 6 6 0 0.784658 0.693378 -1.266779 7 6 0 -2.445269 -0.715011 -0.782712 8 6 0 -1.310264 -0.856460 1.415669 9 6 0 1.642628 -1.143329 -0.170889 10 8 0 2.151112 -0.019991 0.511461 11 6 0 1.660586 1.129802 -0.139691 12 8 0 2.023055 2.205270 0.304043 13 8 0 1.990753 -2.233858 0.246799 14 1 0 -2.195224 0.987096 2.110627 15 1 0 -0.381224 1.058573 2.054237 16 1 0 -2.081016 1.219089 -1.814318 17 1 0 -3.364611 1.215236 -0.534710 18 1 0 -0.803696 -2.128992 -0.324640 19 1 0 -0.666957 2.145810 -0.083596 20 1 0 0.314444 -1.348281 -1.999467 21 1 0 0.325428 1.399457 -1.957921 22 1 0 -3.476538 -0.913318 -0.377257 23 1 0 -2.407413 -1.085535 -1.837383 24 1 0 -0.393642 -1.264464 1.912706 25 1 0 -2.203049 -1.149403 2.034712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1481403 0.7265410 0.5960678 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8823990450 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 -0.024306 -0.003567 0.009114 Ang= -3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.649419087597E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9999 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 0.000382321 -0.002292896 -0.007088274 2 6 -0.000121892 -0.001813802 0.000074477 3 6 -0.000793586 -0.000966364 0.005649123 4 6 -0.000322968 0.005419470 0.006271974 5 6 0.001092458 -0.002387625 -0.000217159 6 6 0.000499570 0.001364219 0.000432266 7 6 0.000523682 0.001090673 0.000115931 8 6 0.000347711 -0.001653207 -0.004939942 9 6 -0.001179455 0.001029587 0.000394642 10 8 -0.001205912 -0.000661797 0.000459204 11 6 -0.000082200 0.000465960 -0.000677894 12 8 0.000295334 -0.000707832 0.000282104 13 8 0.000737727 0.001211187 0.000025322 14 1 -0.000032355 -0.000031384 -0.000749561 15 1 0.000294624 -0.000190135 -0.000384665 16 1 0.000447520 -0.000458331 -0.000040977 17 1 0.000077003 0.000309798 0.000446428 18 1 -0.000166375 0.000147193 0.000983056 19 1 -0.000140775 0.000483535 0.000462605 20 1 -0.000166617 -0.000204625 -0.000282448 21 1 -0.000127454 0.000004444 0.000047161 22 1 0.000313954 0.000003443 -0.000420807 23 1 -0.000236583 -0.000101632 -0.000059143 24 1 -0.000110585 -0.000143630 -0.000576760 25 1 -0.000325146 0.000083752 -0.000206661 ------------------------------------------------------------------- Cartesian Forces: Max 0.007088274 RMS 0.001678723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008609503 RMS 0.000897387 Search for a saddle point. Step number 60 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 44 50 56 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03063 -0.00275 0.00052 0.00183 0.00493 Eigenvalues --- 0.00830 0.01151 0.01335 0.01510 0.01788 Eigenvalues --- 0.02304 0.02523 0.02980 0.03399 0.03442 Eigenvalues --- 0.03662 0.03692 0.03809 0.03853 0.04004 Eigenvalues --- 0.04067 0.04175 0.04279 0.04419 0.04699 Eigenvalues --- 0.05074 0.05225 0.05488 0.06407 0.06603 Eigenvalues --- 0.06890 0.07192 0.07530 0.08554 0.08729 Eigenvalues --- 0.09489 0.09526 0.11590 0.11844 0.12811 Eigenvalues --- 0.14419 0.16779 0.16818 0.25088 0.28598 Eigenvalues --- 0.29078 0.34337 0.34839 0.36000 0.36642 Eigenvalues --- 0.37522 0.37701 0.37799 0.38073 0.38123 Eigenvalues --- 0.38344 0.38973 0.39408 0.40577 0.43145 Eigenvalues --- 0.43525 0.44930 0.45251 0.50689 0.51108 Eigenvalues --- 0.69529 0.94870 1.29239 1.31080 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D54 D63 1 -0.57974 -0.57566 -0.17245 -0.15079 0.14480 A15 D52 D6 D61 D62 1 0.13648 -0.13280 -0.12980 0.12302 0.12125 RFO step: Lambda0=4.260772779D-06 Lambda=-2.76591360D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08157414 RMS(Int)= 0.00247721 Iteration 2 RMS(Cart)= 0.00339249 RMS(Int)= 0.00087684 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00087683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74097 -0.00861 0.00000 0.00165 0.00183 2.74280 R2 2.99857 -0.00179 0.00000 -0.00306 -0.00268 2.99589 R3 2.12536 -0.00044 0.00000 -0.00001 -0.00001 2.12535 R4 2.11719 -0.00042 0.00000 -0.00030 -0.00030 2.11689 R5 2.72316 -0.00040 0.00000 -0.00491 -0.00478 2.71838 R6 2.98894 0.00030 0.00000 0.02682 0.02664 3.01557 R7 2.11758 0.00011 0.00000 -0.00264 -0.00264 2.11495 R8 2.12590 0.00007 0.00000 -0.00114 -0.00114 2.12476 R9 5.08373 -0.00017 0.00000 -0.01061 -0.01125 5.07248 R10 2.72039 0.00020 0.00000 -0.00447 -0.00475 2.71564 R11 2.73616 -0.00626 0.00000 0.00431 0.00443 2.74059 R12 2.06861 -0.00022 0.00000 0.00158 0.00158 2.07019 R13 5.05738 -0.00002 0.00000 -0.00870 -0.00815 5.04922 R14 2.07143 -0.00031 0.00000 -0.00170 -0.00170 2.06972 R15 2.57109 -0.00132 0.00000 0.00142 0.00113 2.57222 R16 2.81558 0.00163 0.00000 0.00130 0.00128 2.81686 R17 2.05870 0.00003 0.00000 -0.00019 -0.00019 2.05851 R18 2.82072 0.00016 0.00000 -0.00026 -0.00029 2.82043 R19 2.05895 -0.00008 0.00000 0.00029 0.00029 2.05924 R20 2.12729 0.00016 0.00000 -0.00245 -0.00245 2.12484 R21 2.11367 0.00004 0.00000 0.00009 0.00009 2.11375 R22 2.11591 -0.00022 0.00000 0.00080 0.00080 2.11671 R23 2.12634 -0.00035 0.00000 -0.00021 -0.00021 2.12613 R24 2.66314 0.00091 0.00000 0.00004 0.00010 2.66324 R25 2.30276 0.00099 0.00000 0.00018 0.00018 2.30294 R26 2.66353 0.00040 0.00000 -0.00116 -0.00111 2.66243 R27 2.30277 0.00060 0.00000 -0.00029 -0.00029 2.30247 A1 1.96242 0.00120 0.00000 -0.00352 -0.00443 1.95800 A2 1.93531 -0.00047 0.00000 0.00071 0.00099 1.93629 A3 1.95018 -0.00061 0.00000 0.00191 0.00214 1.95232 A4 1.82050 -0.00017 0.00000 -0.00115 -0.00044 1.82006 A5 1.90466 -0.00030 0.00000 0.00247 0.00236 1.90702 A6 1.88494 0.00036 0.00000 -0.00052 -0.00067 1.88427 A7 1.96770 -0.00081 0.00000 -0.00275 -0.00402 1.96368 A8 1.94391 0.00026 0.00000 0.00949 0.00977 1.95367 A9 1.94102 0.00013 0.00000 -0.00236 -0.00201 1.93901 A10 1.91023 0.00053 0.00000 -0.00633 -0.00640 1.90383 A11 1.81640 0.00004 0.00000 -0.00755 -0.00666 1.80974 A12 1.87856 -0.00013 0.00000 0.00882 0.00859 1.88715 A13 1.74379 0.00090 0.00000 -0.06148 -0.06250 1.68130 A14 1.87902 -0.00077 0.00000 0.04746 0.04655 1.92557 A15 1.06134 -0.00008 0.00000 0.01769 0.01979 1.08113 A16 2.06363 -0.00028 0.00000 0.00812 0.00937 2.07300 A17 2.11558 0.00039 0.00000 -0.00254 -0.00249 2.11309 A18 2.10350 -0.00011 0.00000 -0.00545 -0.00677 2.09673 A19 2.08849 0.00016 0.00000 -0.01045 -0.01018 2.07831 A20 1.92045 -0.00065 0.00000 -0.00731 -0.00804 1.91241 A21 2.08979 -0.00029 0.00000 0.00022 -0.00013 2.08965 A22 1.66129 0.00093 0.00000 0.03753 0.03691 1.69820 A23 2.10380 0.00015 0.00000 0.01072 0.01074 2.11454 A24 1.08351 -0.00014 0.00000 -0.01898 -0.01788 1.06563 A25 1.81914 -0.00025 0.00000 0.01082 0.00664 1.82578 A26 1.59905 0.00004 0.00000 -0.04314 -0.04154 1.55750 A27 1.38835 0.00012 0.00000 0.03675 0.03872 1.42706 A28 1.88150 0.00024 0.00000 -0.00025 -0.00016 1.88134 A29 2.26139 0.00016 0.00000 -0.00707 -0.00783 2.25357 A30 2.13758 -0.00040 0.00000 0.00645 0.00710 2.14467 A31 1.82113 -0.00018 0.00000 -0.00437 -0.00821 1.81292 A32 1.56278 0.00023 0.00000 0.05908 0.06073 1.62351 A33 1.41631 -0.00004 0.00000 -0.02524 -0.02374 1.39256 A34 1.88219 0.00005 0.00000 0.00029 0.00008 1.88227 A35 2.26081 0.00024 0.00000 -0.00216 -0.00248 2.25833 A36 2.13748 -0.00029 0.00000 0.00013 0.00043 2.13791 A37 1.95762 -0.00068 0.00000 0.00004 -0.00183 1.95579 A38 1.81803 0.00000 0.00000 -0.00863 -0.00734 1.81069 A39 1.90606 0.00033 0.00000 -0.00244 -0.00253 1.90353 A40 1.92210 0.00030 0.00000 0.01265 0.01298 1.93508 A41 1.96484 0.00022 0.00000 -0.00402 -0.00334 1.96150 A42 1.88838 -0.00017 0.00000 0.00221 0.00189 1.89027 A43 1.95756 0.00034 0.00000 0.00555 0.00464 1.96220 A44 1.91063 -0.00005 0.00000 -0.00394 -0.00420 1.90643 A45 1.81579 0.00005 0.00000 0.00285 0.00369 1.81949 A46 1.95786 -0.00030 0.00000 -0.00379 -0.00343 1.95443 A47 1.92909 -0.00018 0.00000 0.00165 0.00177 1.93086 A48 1.88647 0.00017 0.00000 -0.00210 -0.00224 1.88422 A49 1.89360 -0.00025 0.00000 -0.00088 -0.00112 1.89248 A50 2.35835 -0.00076 0.00000 0.00032 0.00042 2.35877 A51 2.03120 0.00101 0.00000 0.00063 0.00074 2.03193 A52 1.87653 -0.00068 0.00000 0.00167 0.00137 1.87789 A53 1.89078 0.00065 0.00000 -0.00002 -0.00029 1.89049 A54 2.35683 -0.00076 0.00000 -0.00001 0.00010 2.35693 A55 2.03556 0.00011 0.00000 0.00009 0.00020 2.03576 D1 0.79168 0.00057 0.00000 0.01641 0.01660 0.80828 D2 -1.10311 -0.00024 0.00000 -0.02058 -0.01914 -1.12225 D3 -2.29955 0.00028 0.00000 0.00491 0.00544 -2.29410 D4 -1.23888 0.00033 0.00000 0.01960 0.01930 -1.21958 D5 -3.13367 -0.00048 0.00000 -0.01739 -0.01644 3.13308 D6 1.95309 0.00004 0.00000 0.00810 0.00814 1.96122 D7 2.94045 0.00060 0.00000 0.01847 0.01801 2.95846 D8 1.04566 -0.00021 0.00000 -0.01852 -0.01773 1.02793 D9 -0.15077 0.00031 0.00000 0.00697 0.00685 -0.14393 D10 -0.04179 -0.00011 0.00000 0.01738 0.01730 -0.02449 D11 2.14320 -0.00029 0.00000 0.01351 0.01304 2.15624 D12 -2.12712 -0.00010 0.00000 0.01080 0.01047 -2.11665 D13 2.05648 -0.00015 0.00000 0.01563 0.01585 2.07234 D14 -2.04172 -0.00033 0.00000 0.01177 0.01159 -2.03012 D15 -0.02884 -0.00013 0.00000 0.00906 0.00902 -0.01982 D16 -2.21586 0.00005 0.00000 0.01556 0.01592 -2.19994 D17 -0.03087 -0.00013 0.00000 0.01169 0.01166 -0.01921 D18 1.98200 0.00006 0.00000 0.00898 0.00909 1.99109 D19 -0.70359 0.00010 0.00000 -0.06856 -0.06894 -0.77253 D20 1.33120 0.00000 0.00000 -0.05587 -0.05754 1.27367 D21 2.38722 0.00038 0.00000 -0.05728 -0.05794 2.32928 D22 -2.85886 -0.00019 0.00000 -0.06540 -0.06492 -2.92379 D23 -0.82407 -0.00029 0.00000 -0.05271 -0.05352 -0.87759 D24 0.23195 0.00009 0.00000 -0.05412 -0.05393 0.17802 D25 1.32891 -0.00029 0.00000 -0.08140 -0.08116 1.24775 D26 -2.91948 -0.00039 0.00000 -0.06870 -0.06976 -2.98924 D27 -1.86346 -0.00001 0.00000 -0.07011 -0.07017 -1.93363 D28 -0.12698 0.00002 0.00000 0.08193 0.08211 -0.04486 D29 1.95137 0.00003 0.00000 0.09185 0.09224 2.04361 D30 -2.31764 -0.00002 0.00000 0.08894 0.08962 -2.22802 D31 2.04687 0.00017 0.00000 0.08753 0.08712 2.13399 D32 -2.15797 0.00018 0.00000 0.09745 0.09725 -2.06072 D33 -0.14380 0.00013 0.00000 0.09454 0.09463 -0.04917 D34 -2.23240 0.00028 0.00000 0.09107 0.09084 -2.14156 D35 -0.15405 0.00029 0.00000 0.10099 0.10097 -0.05308 D36 1.86012 0.00024 0.00000 0.09808 0.09835 1.95847 D37 1.06610 0.00047 0.00000 0.14961 0.14931 1.21541 D38 2.96547 0.00070 0.00000 0.13864 0.13841 3.10387 D39 -1.17531 0.00028 0.00000 0.15077 0.14979 -1.02553 D40 -1.09870 0.00066 0.00000 0.15108 0.15185 -0.94685 D41 0.80067 0.00089 0.00000 0.14010 0.14094 0.94161 D42 2.94308 0.00047 0.00000 0.15224 0.15232 3.09540 D43 -3.11692 0.00044 0.00000 0.17799 0.17769 -2.93923 D44 -1.21755 0.00066 0.00000 0.16702 0.16678 -1.05077 D45 0.92485 0.00024 0.00000 0.17915 0.17816 1.10302 D46 -1.14682 -0.00002 0.00000 -0.07318 -0.07122 -1.21804 D47 3.12027 0.00020 0.00000 -0.07046 -0.06916 3.05111 D48 1.01129 0.00006 0.00000 -0.07946 -0.07850 0.93280 D49 0.88337 -0.00047 0.00000 -0.05345 -0.05298 0.83039 D50 -1.13273 -0.00025 0.00000 -0.05073 -0.05092 -1.18365 D51 3.04148 -0.00039 0.00000 -0.05973 -0.06026 2.98123 D52 -2.22491 -0.00041 0.00000 -0.05778 -0.05684 -2.28175 D53 2.04218 -0.00019 0.00000 -0.05506 -0.05478 1.98739 D54 -0.06680 -0.00033 0.00000 -0.06407 -0.06412 -0.13092 D55 1.16514 0.00027 0.00000 -0.04302 -0.04478 1.12036 D56 -0.99365 0.00031 0.00000 -0.03916 -0.04014 -1.03379 D57 -3.10036 0.00042 0.00000 -0.03506 -0.03620 -3.13656 D58 -0.79116 -0.00016 0.00000 -0.00336 -0.00365 -0.79481 D59 -2.94994 -0.00013 0.00000 0.00050 0.00099 -2.94896 D60 1.22653 -0.00001 0.00000 0.00460 0.00494 1.23146 D61 2.31736 -0.00021 0.00000 0.00100 0.00026 2.31762 D62 0.15858 -0.00018 0.00000 0.00486 0.00489 0.16347 D63 -1.94813 -0.00006 0.00000 0.00896 0.00884 -1.93929 D64 0.99233 -0.00020 0.00000 0.13199 0.13162 1.12395 D65 -0.89808 -0.00029 0.00000 0.11627 0.11585 -0.78224 D66 -3.04477 0.00005 0.00000 0.12462 0.12473 -2.92004 D67 -1.17528 -0.00060 0.00000 0.12748 0.12730 -1.04798 D68 -3.06569 -0.00070 0.00000 0.11175 0.11152 -2.95416 D69 1.07082 -0.00036 0.00000 0.12010 0.12041 1.19122 D70 2.97930 -0.00028 0.00000 0.13217 0.13219 3.11150 D71 1.08889 -0.00038 0.00000 0.11645 0.11641 1.20531 D72 -1.05779 -0.00004 0.00000 0.12480 0.12530 -0.93249 D73 0.04278 -0.00010 0.00000 -0.12272 -0.12277 -0.07998 D74 1.68725 0.00010 0.00000 -0.05990 -0.05948 1.62777 D75 -1.53312 0.00004 0.00000 -0.08517 -0.08416 -1.61728 D76 -1.64028 -0.00012 0.00000 -0.07943 -0.07978 -1.72006 D77 0.00419 0.00008 0.00000 -0.01661 -0.01650 -0.01231 D78 3.06700 0.00002 0.00000 -0.04188 -0.04118 3.02582 D79 1.58029 -0.00011 0.00000 -0.06707 -0.06830 1.51199 D80 -3.05843 0.00009 0.00000 -0.00425 -0.00501 -3.06344 D81 0.00438 0.00003 0.00000 -0.02952 -0.02969 -0.02531 D82 -1.83426 0.00001 0.00000 -0.00483 -0.00180 -1.83607 D83 1.31745 -0.00011 0.00000 -0.01397 -0.01143 1.30601 D84 0.00716 -0.00022 0.00000 -0.00814 -0.00873 -0.00157 D85 -3.12432 -0.00034 0.00000 -0.01728 -0.01836 3.14051 D86 3.07660 -0.00020 0.00000 -0.02015 -0.02013 3.05647 D87 -0.05488 -0.00032 0.00000 -0.02929 -0.02976 -0.08464 D88 1.81721 -0.00004 0.00000 0.05106 0.04847 1.86568 D89 -1.33138 0.00006 0.00000 0.06229 0.06014 -1.27124 D90 -0.01420 0.00007 0.00000 0.03609 0.03650 0.02230 D91 3.12040 0.00017 0.00000 0.04732 0.04817 -3.11462 D92 -3.08379 0.00010 0.00000 0.05931 0.05926 -3.02453 D93 0.05081 0.00020 0.00000 0.07054 0.07093 0.12174 D94 -0.01596 0.00027 0.00000 0.03065 0.03151 0.01555 D95 3.11767 0.00036 0.00000 0.03785 0.03910 -3.12642 D96 0.01844 -0.00021 0.00000 -0.04055 -0.04136 -0.02292 D97 -3.11762 -0.00028 0.00000 -0.04943 -0.05058 3.11498 Item Value Threshold Converged? Maximum Force 0.008610 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.348785 0.001800 NO RMS Displacement 0.081755 0.001200 NO Predicted change in Energy=-1.222653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264824 -0.525114 2.244372 2 6 0 3.245454 -0.910460 -0.012899 3 6 0 2.462179 1.396203 0.619444 4 6 0 2.276446 -1.258256 0.991770 5 6 0 0.238067 0.672341 -0.697563 6 6 0 0.090708 -0.652146 -0.420466 7 6 0 3.381833 0.667213 -0.209972 8 6 0 2.355164 1.041924 2.021684 9 6 0 -0.572882 1.437643 0.291691 10 8 0 -1.202409 0.520263 1.156738 11 6 0 -0.806062 -0.774141 0.766336 12 8 0 -1.237038 -1.700829 1.429698 13 8 0 -0.794370 2.617977 0.498797 14 1 0 3.172129 -0.770332 2.862099 15 1 0 1.356457 -0.759664 2.856526 16 1 0 3.012579 -1.383704 -1.000003 17 1 0 4.278810 -1.230690 0.293438 18 1 0 1.829789 2.187534 0.202323 19 1 0 1.528557 -2.037905 0.811822 20 1 0 0.762457 1.147010 -1.526002 21 1 0 0.446198 -1.518868 -0.977125 22 1 0 4.445108 0.882458 0.085712 23 1 0 3.262601 0.911534 -1.294981 24 1 0 1.477948 1.535569 2.513069 25 1 0 3.282925 1.347911 2.579783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.491064 0.000000 3 C 2.524044 2.516758 0.000000 4 C 1.451429 1.438505 2.686870 0.000000 5 C 3.767841 3.466756 2.684242 3.276589 0.000000 6 C 3.441552 3.191436 3.301670 2.671934 1.361162 7 C 2.948417 1.595773 1.437052 2.524578 3.181357 8 C 1.585358 2.957016 1.450256 2.521457 3.465976 9 C 3.964588 4.492890 3.052988 3.984552 1.490621 10 O 3.781199 4.816483 3.805938 3.910598 2.352984 11 C 3.417154 4.128022 3.925986 3.128425 2.307708 12 O 3.782729 4.774777 4.892067 3.568224 3.511852 13 O 4.720670 5.388124 3.480288 4.969720 2.506532 14 H 1.124687 2.879344 3.198031 2.130363 4.833344 15 H 1.120212 3.438698 3.297714 2.138291 3.991614 16 H 3.438355 1.119181 3.263959 2.127155 3.466512 17 H 2.891387 1.124373 3.210450 2.120822 4.575064 18 H 3.423110 3.412916 1.095497 3.563172 2.374696 19 H 2.209712 2.213376 3.563953 1.095251 3.359917 20 H 4.389627 3.562013 2.748471 3.796925 1.089315 21 H 3.830535 3.022537 3.887268 2.700792 2.218754 22 H 3.375605 2.159502 2.116793 3.179102 4.284491 23 H 3.947980 2.227935 2.130869 3.302986 3.092237 24 H 2.222114 3.935436 2.138680 3.279849 3.548327 25 H 2.158067 3.438552 2.125767 3.213547 4.524218 6 7 8 9 10 6 C 0.000000 7 C 3.551975 0.000000 8 C 3.736540 2.484903 0.000000 9 C 2.305371 4.060173 3.423875 0.000000 10 O 2.352502 4.785893 3.698187 1.409325 0.000000 11 C 1.492507 4.535322 3.855818 2.274126 1.408895 12 O 2.507140 5.443355 4.558185 3.403846 2.238070 13 O 3.510287 4.663530 3.837017 1.218662 2.236020 14 H 4.503816 3.398254 2.158240 5.050471 4.869341 15 H 3.514592 3.942275 2.222632 3.889587 3.327956 16 H 3.067307 2.228623 3.930198 4.741730 5.103210 17 H 4.287724 2.158709 3.442676 5.537050 5.818495 18 H 3.387632 2.211381 2.213259 2.518561 3.589558 19 H 2.346545 3.434583 3.410629 4.094633 3.757841 20 H 2.215946 2.970399 3.890223 2.274117 3.383875 21 H 1.089702 3.739710 4.381172 3.374815 3.380730 22 H 4.644570 1.124417 2.853293 5.052810 5.759578 23 H 3.642908 1.118550 3.441034 4.183928 5.108849 24 H 3.913587 3.434207 1.120114 3.024899 3.170929 25 H 4.815805 2.873302 1.125097 4.484492 4.777895 11 12 13 14 15 11 C 0.000000 12 O 1.218417 0.000000 13 O 3.402672 4.440114 0.000000 14 H 4.496469 4.728462 5.727037 0.000000 15 H 3.007589 3.106098 4.646870 1.815712 0.000000 16 H 4.251298 4.905431 5.722999 3.913759 4.243228 17 H 5.127182 5.651256 6.371151 2.834553 3.915537 18 H 4.004664 5.102082 2.675704 4.198245 3.994347 19 H 2.655111 2.853752 5.212602 2.917483 2.417505 20 H 3.377260 4.565559 2.947417 5.360797 4.816097 21 H 2.272098 2.942650 4.564082 4.767667 4.012710 22 H 5.548185 6.384861 5.534872 3.472825 4.462481 23 H 4.862566 5.873250 4.752747 4.485329 4.864288 24 H 3.688161 4.361091 3.223713 2.882578 2.323966 25 H 4.950909 5.572035 4.750570 2.139844 2.868752 16 17 18 19 20 16 H 0.000000 17 H 1.816520 0.000000 18 H 3.949471 4.205979 0.000000 19 H 2.431669 2.912767 4.279786 0.000000 20 H 3.426987 4.618285 2.282322 4.024427 0.000000 21 H 2.570040 4.047999 4.128297 2.154353 2.740108 22 H 2.892474 2.129835 2.925187 4.190707 4.028589 23 H 2.327582 2.853924 2.433731 4.018050 2.521813 24 H 4.818602 4.519268 2.426602 3.958096 4.120316 25 H 4.511061 3.587247 2.910135 4.203242 4.821887 21 22 23 24 25 21 H 0.000000 22 H 4.784065 0.000000 23 H 3.733633 1.818099 0.000000 24 H 4.751374 3.888786 4.251548 0.000000 25 H 5.377457 2.790646 3.899312 1.815933 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.371413 0.902361 1.394334 2 6 0 -2.379379 0.690757 -0.873843 3 6 0 -1.366485 -1.334365 0.224791 4 6 0 -1.454047 1.342777 0.013809 5 6 0 0.776052 -0.692381 -1.259308 6 6 0 0.786481 0.668634 -1.276461 7 6 0 -2.353263 -0.897779 -0.724304 8 6 0 -1.300508 -0.676754 1.515696 9 6 0 1.657918 -1.140637 -0.144261 10 8 0 2.187783 0.000349 0.491027 11 6 0 1.662465 1.133423 -0.161024 12 8 0 1.994485 2.219964 0.279126 13 8 0 1.998199 -2.220058 0.307620 14 1 0 -2.300906 1.182806 1.962061 15 1 0 -0.493636 1.353550 1.924250 16 1 0 -2.193056 0.960630 -1.943898 17 1 0 -3.440975 0.964162 -0.623886 18 1 0 -0.655287 -2.129502 -0.024346 19 1 0 -0.789175 2.136239 -0.343875 20 1 0 0.305433 -1.384929 -1.956087 21 1 0 0.346007 1.354532 -1.999632 22 1 0 -3.389884 -1.149748 -0.368997 23 1 0 -2.206381 -1.357380 -1.733436 24 1 0 -0.378954 -0.962017 2.084923 25 1 0 -2.193855 -0.946587 2.144158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1452265 0.7239626 0.5946110 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4774837651 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999328 0.035117 0.003090 -0.010045 Ang= 4.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.660141615094E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 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 0.000163151 -0.001297586 -0.007454392 2 6 -0.000126435 0.001899427 -0.000700107 3 6 -0.000592227 -0.001426125 0.006952607 4 6 0.000398162 0.004779247 0.007608591 5 6 -0.000089045 -0.002809871 0.000236389 6 6 0.000194375 0.001710718 -0.000593486 7 6 -0.000044254 -0.003210489 0.000264453 8 6 -0.000071338 -0.000751505 -0.005894042 9 6 -0.000485895 0.000386399 0.000143808 10 8 -0.000559341 0.000066691 0.001493950 11 6 0.000282341 0.000008032 -0.001124388 12 8 -0.000141550 -0.000826407 0.000081280 13 8 0.000131688 0.001052187 -0.000434692 14 1 -0.000099548 -0.000282818 -0.000763677 15 1 0.000227534 -0.000078793 -0.000547291 16 1 0.000310528 -0.000257323 -0.000010360 17 1 0.000044545 0.000253702 0.000169338 18 1 -0.000418223 -0.000300443 0.000512222 19 1 -0.000147235 0.000345515 0.000514505 20 1 0.000261890 0.000711367 0.000482023 21 1 0.000401571 0.000146046 0.000321210 22 1 0.000207968 -0.000125285 -0.000059929 23 1 0.000185341 0.000033397 -0.000033170 24 1 0.000169325 0.000037826 -0.000635088 25 1 -0.000203328 -0.000063910 -0.000529755 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608591 RMS 0.001863566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008923858 RMS 0.000996509 Search for a saddle point. Step number 61 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 50 55 56 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03041 0.00030 0.00168 0.00213 0.00463 Eigenvalues --- 0.00780 0.01159 0.01336 0.01479 0.01791 Eigenvalues --- 0.02304 0.02524 0.02984 0.03406 0.03430 Eigenvalues --- 0.03655 0.03696 0.03807 0.03855 0.04022 Eigenvalues --- 0.04077 0.04176 0.04278 0.04423 0.04691 Eigenvalues --- 0.05095 0.05222 0.05492 0.06399 0.06599 Eigenvalues --- 0.06886 0.07193 0.07531 0.08544 0.08741 Eigenvalues --- 0.09488 0.09514 0.11583 0.11872 0.12811 Eigenvalues --- 0.14417 0.16816 0.16855 0.25224 0.28625 Eigenvalues --- 0.29117 0.34596 0.34880 0.36112 0.36661 Eigenvalues --- 0.37525 0.37701 0.37799 0.38074 0.38125 Eigenvalues --- 0.38344 0.38981 0.39414 0.40596 0.43229 Eigenvalues --- 0.43548 0.44980 0.45331 0.50791 0.51388 Eigenvalues --- 0.69498 0.95078 1.29247 1.31090 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D54 D63 1 -0.58710 -0.57070 -0.16267 -0.14211 0.14184 D6 A15 D27 D52 D78 1 -0.13555 0.13552 0.13167 -0.12423 -0.12022 RFO step: Lambda0=4.226220845D-06 Lambda=-6.99164573D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03249803 RMS(Int)= 0.00041325 Iteration 2 RMS(Cart)= 0.00059230 RMS(Int)= 0.00014097 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74280 -0.00892 0.00000 -0.02161 -0.02151 2.72129 R2 2.99589 -0.00208 0.00000 -0.00360 -0.00351 2.99238 R3 2.12535 -0.00044 0.00000 0.00062 0.00062 2.12597 R4 2.11689 -0.00047 0.00000 -0.00025 -0.00025 2.11664 R5 2.71838 -0.00031 0.00000 0.00385 0.00385 2.72223 R6 3.01557 -0.00322 0.00000 -0.01225 -0.01228 3.00330 R7 2.11495 0.00005 0.00000 0.00001 0.00001 2.11495 R8 2.12476 0.00001 0.00000 0.00096 0.00096 2.12572 R9 5.07248 -0.00053 0.00000 -0.02666 -0.02672 5.04576 R10 2.71564 0.00066 0.00000 0.00612 0.00611 2.72174 R11 2.74059 -0.00769 0.00000 -0.01728 -0.01731 2.72328 R12 2.07019 -0.00017 0.00000 0.00032 0.00032 2.07051 R13 5.04922 0.00001 0.00000 0.01685 0.01687 5.06610 R14 2.06972 -0.00023 0.00000 0.00077 0.00077 2.07049 R15 2.57222 -0.00188 0.00000 -0.00439 -0.00443 2.56780 R16 2.81686 0.00111 0.00000 0.00341 0.00344 2.82031 R17 2.05851 0.00007 0.00000 0.00062 0.00062 2.05913 R18 2.82043 -0.00006 0.00000 -0.00018 -0.00019 2.82024 R19 2.05924 -0.00015 0.00000 -0.00026 -0.00026 2.05898 R20 2.12484 0.00016 0.00000 0.00110 0.00110 2.12594 R21 2.11375 0.00002 0.00000 0.00059 0.00059 2.11434 R22 2.11671 -0.00039 0.00000 0.00032 0.00032 2.11703 R23 2.12613 -0.00045 0.00000 -0.00003 -0.00003 2.12610 R24 2.66324 0.00082 0.00000 0.00131 0.00131 2.66455 R25 2.30294 0.00092 0.00000 0.00024 0.00024 2.30318 R26 2.66243 0.00077 0.00000 0.00243 0.00240 2.66482 R27 2.30247 0.00072 0.00000 0.00055 0.00055 2.30302 A1 1.95800 0.00093 0.00000 0.00184 0.00177 1.95976 A2 1.93629 -0.00066 0.00000 -0.00473 -0.00468 1.93161 A3 1.95232 -0.00043 0.00000 0.00207 0.00207 1.95439 A4 1.82006 0.00002 0.00000 -0.00089 -0.00080 1.81926 A5 1.90702 -0.00020 0.00000 -0.00080 -0.00085 1.90618 A6 1.88427 0.00035 0.00000 0.00234 0.00233 1.88660 A7 1.96368 -0.00051 0.00000 -0.00319 -0.00327 1.96041 A8 1.95367 0.00022 0.00000 0.00140 0.00142 1.95510 A9 1.93901 0.00009 0.00000 -0.00339 -0.00336 1.93565 A10 1.90383 0.00041 0.00000 0.00523 0.00517 1.90900 A11 1.80974 -0.00012 0.00000 0.00236 0.00245 1.81219 A12 1.88715 -0.00010 0.00000 -0.00227 -0.00229 1.88486 A13 1.68130 0.00070 0.00000 0.02214 0.02212 1.70341 A14 1.92557 -0.00041 0.00000 -0.02137 -0.02162 1.90395 A15 1.08113 -0.00026 0.00000 -0.00376 -0.00360 1.07753 A16 2.07300 -0.00030 0.00000 0.00311 0.00329 2.07629 A17 2.11309 0.00043 0.00000 0.00343 0.00340 2.11649 A18 2.09673 -0.00013 0.00000 -0.00656 -0.00671 2.09001 A19 2.07831 0.00008 0.00000 0.00005 0.00015 2.07847 A20 1.91241 -0.00048 0.00000 -0.00257 -0.00273 1.90968 A21 2.08965 -0.00011 0.00000 0.00062 0.00054 2.09020 A22 1.69820 0.00063 0.00000 -0.00281 -0.00292 1.69528 A23 2.11454 0.00004 0.00000 -0.00102 -0.00109 2.11345 A24 1.06563 -0.00014 0.00000 -0.00303 -0.00284 1.06279 A25 1.82578 -0.00041 0.00000 0.00121 0.00050 1.82628 A26 1.55750 0.00031 0.00000 0.03072 0.03099 1.58850 A27 1.42706 -0.00017 0.00000 -0.03094 -0.03056 1.39650 A28 1.88134 0.00028 0.00000 0.00114 0.00105 1.88240 A29 2.25357 0.00034 0.00000 0.00732 0.00713 2.26070 A30 2.14467 -0.00061 0.00000 -0.00813 -0.00785 2.13682 A31 1.81292 -0.00026 0.00000 0.00214 0.00154 1.81446 A32 1.62351 0.00019 0.00000 -0.00900 -0.00879 1.61471 A33 1.39256 -0.00006 0.00000 -0.00325 -0.00296 1.38960 A34 1.88227 0.00015 0.00000 0.00004 0.00006 1.88233 A35 2.25833 0.00022 0.00000 0.00172 0.00168 2.26002 A36 2.13791 -0.00036 0.00000 -0.00073 -0.00077 2.13714 A37 1.95579 -0.00038 0.00000 0.00290 0.00279 1.95858 A38 1.81069 -0.00015 0.00000 0.00271 0.00283 1.81352 A39 1.90353 0.00028 0.00000 0.00273 0.00269 1.90622 A40 1.93508 0.00017 0.00000 -0.00219 -0.00218 1.93290 A41 1.96150 0.00018 0.00000 -0.00212 -0.00209 1.95941 A42 1.89027 -0.00013 0.00000 -0.00382 -0.00385 1.88642 A43 1.96220 0.00028 0.00000 0.00151 0.00133 1.96352 A44 1.90643 0.00020 0.00000 0.00341 0.00337 1.90980 A45 1.81949 -0.00001 0.00000 -0.00364 -0.00348 1.81601 A46 1.95443 -0.00040 0.00000 -0.00368 -0.00360 1.95083 A47 1.93086 -0.00025 0.00000 0.00169 0.00171 1.93257 A48 1.88422 0.00021 0.00000 0.00078 0.00075 1.88498 A49 1.89248 0.00001 0.00000 -0.00031 -0.00029 1.89219 A50 2.35877 -0.00078 0.00000 -0.00482 -0.00483 2.35394 A51 2.03193 0.00077 0.00000 0.00513 0.00512 2.03705 A52 1.87789 -0.00106 0.00000 -0.00216 -0.00224 1.87565 A53 1.89049 0.00062 0.00000 0.00175 0.00169 1.89218 A54 2.35693 -0.00079 0.00000 -0.00334 -0.00332 2.35361 A55 2.03576 0.00017 0.00000 0.00160 0.00163 2.03739 D1 0.80828 0.00024 0.00000 0.00930 0.00935 0.81763 D2 -1.12225 -0.00027 0.00000 0.01475 0.01499 -1.10726 D3 -2.29410 0.00014 0.00000 0.01939 0.01949 -2.27461 D4 -1.21958 0.00005 0.00000 0.01230 0.01224 -1.20733 D5 3.13308 -0.00046 0.00000 0.01775 0.01789 -3.13222 D6 1.96122 -0.00005 0.00000 0.02239 0.02239 1.98362 D7 2.95846 0.00035 0.00000 0.01118 0.01112 2.96957 D8 1.02793 -0.00015 0.00000 0.01663 0.01676 1.04469 D9 -0.14393 0.00026 0.00000 0.02127 0.02127 -0.12266 D10 -0.02449 0.00005 0.00000 -0.01257 -0.01261 -0.03710 D11 2.15624 -0.00011 0.00000 -0.01371 -0.01381 2.14243 D12 -2.11665 0.00022 0.00000 -0.01314 -0.01321 -2.12986 D13 2.07234 -0.00023 0.00000 -0.01783 -0.01781 2.05453 D14 -2.03012 -0.00039 0.00000 -0.01898 -0.01900 -2.04913 D15 -0.01982 -0.00006 0.00000 -0.01840 -0.01840 -0.03822 D16 -2.19994 0.00010 0.00000 -0.01595 -0.01591 -2.21585 D17 -0.01921 -0.00006 0.00000 -0.01710 -0.01711 -0.03632 D18 1.99109 0.00027 0.00000 -0.01652 -0.01651 1.97458 D19 -0.77253 0.00028 0.00000 -0.00390 -0.00395 -0.77647 D20 1.27367 0.00016 0.00000 -0.00896 -0.00923 1.26444 D21 2.32928 0.00037 0.00000 -0.01410 -0.01420 2.31508 D22 -2.92379 -0.00005 0.00000 -0.00945 -0.00939 -2.93317 D23 -0.87759 -0.00017 0.00000 -0.01451 -0.01467 -0.89226 D24 0.17802 0.00005 0.00000 -0.01966 -0.01964 0.15838 D25 1.24775 -0.00014 0.00000 -0.00514 -0.00509 1.24266 D26 -2.98924 -0.00026 0.00000 -0.01020 -0.01037 -2.99961 D27 -1.93363 -0.00004 0.00000 -0.01534 -0.01534 -1.94897 D28 -0.04486 -0.00005 0.00000 0.00532 0.00534 -0.03952 D29 2.04361 -0.00013 0.00000 0.00584 0.00590 2.04951 D30 -2.22802 -0.00022 0.00000 0.00400 0.00407 -2.22395 D31 2.13399 0.00019 0.00000 0.00877 0.00872 2.14271 D32 -2.06072 0.00011 0.00000 0.00929 0.00927 -2.05144 D33 -0.04917 0.00001 0.00000 0.00745 0.00745 -0.04172 D34 -2.14156 0.00019 0.00000 0.00960 0.00957 -2.13199 D35 -0.05308 0.00011 0.00000 0.01012 0.01012 -0.04296 D36 1.95847 0.00001 0.00000 0.00828 0.00829 1.96676 D37 1.21541 0.00004 0.00000 -0.05645 -0.05647 1.15894 D38 3.10387 0.00038 0.00000 -0.04689 -0.04678 3.05710 D39 -1.02553 -0.00027 0.00000 -0.05731 -0.05755 -1.08308 D40 -0.94685 0.00017 0.00000 -0.06333 -0.06315 -1.01000 D41 0.94161 0.00052 0.00000 -0.05377 -0.05346 0.88815 D42 3.09540 -0.00013 0.00000 -0.06419 -0.06423 3.03117 D43 -2.93923 0.00020 0.00000 -0.06412 -0.06413 -3.00337 D44 -1.05077 0.00055 0.00000 -0.05456 -0.05444 -1.10521 D45 1.10302 -0.00011 0.00000 -0.06497 -0.06522 1.03780 D46 -1.21804 -0.00021 0.00000 -0.00264 -0.00241 -1.22044 D47 3.05111 0.00010 0.00000 -0.00642 -0.00626 3.04484 D48 0.93280 0.00002 0.00000 0.00155 0.00167 0.93447 D49 0.83039 -0.00036 0.00000 -0.01232 -0.01226 0.81814 D50 -1.18365 -0.00005 0.00000 -0.01609 -0.01611 -1.19976 D51 2.98123 -0.00014 0.00000 -0.00812 -0.00817 2.97305 D52 -2.28175 -0.00024 0.00000 -0.01136 -0.01127 -2.29302 D53 1.98739 0.00007 0.00000 -0.01513 -0.01513 1.97226 D54 -0.13092 -0.00002 0.00000 -0.00717 -0.00719 -0.13811 D55 1.12036 0.00040 0.00000 0.03110 0.03080 1.15116 D56 -1.03379 0.00022 0.00000 0.02826 0.02809 -1.00570 D57 -3.13656 0.00040 0.00000 0.02859 0.02839 -3.10817 D58 -0.79481 -0.00002 0.00000 0.01614 0.01606 -0.77875 D59 -2.94896 -0.00020 0.00000 0.01329 0.01335 -2.93561 D60 1.23146 -0.00002 0.00000 0.01362 0.01364 1.24511 D61 2.31762 -0.00013 0.00000 0.01536 0.01526 2.33288 D62 0.16347 -0.00031 0.00000 0.01252 0.01255 0.17602 D63 -1.93929 -0.00013 0.00000 0.01285 0.01285 -1.92645 D64 1.12395 -0.00040 0.00000 -0.05341 -0.05343 1.07052 D65 -0.78224 -0.00058 0.00000 -0.05123 -0.05124 -0.83348 D66 -2.92004 -0.00018 0.00000 -0.05227 -0.05225 -2.97229 D67 -1.04798 -0.00062 0.00000 -0.05098 -0.05101 -1.09899 D68 -2.95416 -0.00080 0.00000 -0.04880 -0.04883 -3.00300 D69 1.19122 -0.00040 0.00000 -0.04984 -0.04984 1.14138 D70 3.11150 -0.00034 0.00000 -0.05198 -0.05198 3.05952 D71 1.20531 -0.00051 0.00000 -0.04980 -0.04979 1.15551 D72 -0.93249 -0.00011 0.00000 -0.05084 -0.05080 -0.98329 D73 -0.07998 0.00016 0.00000 0.04936 0.04945 -0.03053 D74 1.62777 0.00033 0.00000 0.04033 0.04042 1.66819 D75 -1.61728 0.00040 0.00000 0.05151 0.05172 -1.56556 D76 -1.72006 -0.00011 0.00000 0.01521 0.01520 -1.70486 D77 -0.01231 0.00005 0.00000 0.00618 0.00617 -0.00613 D78 3.02582 0.00013 0.00000 0.01736 0.01747 3.04330 D79 1.51199 -0.00030 0.00000 0.01159 0.01142 1.52341 D80 -3.06344 -0.00013 0.00000 0.00255 0.00239 -3.06105 D81 -0.02531 -0.00006 0.00000 0.01374 0.01369 -0.01162 D82 -1.83607 0.00030 0.00000 -0.00651 -0.00611 -1.84218 D83 1.30601 0.00020 0.00000 -0.00514 -0.00480 1.30121 D84 -0.00157 0.00000 0.00000 0.00494 0.00487 0.00330 D85 3.14051 -0.00011 0.00000 0.00632 0.00618 -3.13649 D86 3.05647 0.00022 0.00000 0.00922 0.00923 3.06570 D87 -0.08464 0.00012 0.00000 0.01060 0.01054 -0.07409 D88 1.86568 -0.00026 0.00000 -0.01619 -0.01668 1.84900 D89 -1.27124 -0.00015 0.00000 -0.01913 -0.01952 -1.29076 D90 0.02230 -0.00007 0.00000 -0.01532 -0.01526 0.00704 D91 -3.11462 0.00003 0.00000 -0.01826 -0.01810 -3.13272 D92 -3.02453 -0.00018 0.00000 -0.02574 -0.02576 -3.05029 D93 0.12174 -0.00008 0.00000 -0.02868 -0.02860 0.09314 D94 0.01555 -0.00006 0.00000 -0.01453 -0.01438 0.00117 D95 -3.12642 0.00002 0.00000 -0.01562 -0.01543 3.14134 D96 -0.02292 0.00009 0.00000 0.01820 0.01807 -0.00485 D97 3.11498 0.00000 0.00000 0.02051 0.02031 3.13529 Item Value Threshold Converged? Maximum Force 0.008924 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.141967 0.001800 NO RMS Displacement 0.032508 0.001200 NO Predicted change in Energy=-3.768179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260658 -0.504802 2.238372 2 6 0 3.250511 -0.929013 0.000948 3 6 0 2.477800 1.390159 0.597373 4 6 0 2.271678 -1.251884 1.007326 5 6 0 0.229999 0.701218 -0.668407 6 6 0 0.097015 -0.630241 -0.431921 7 6 0 3.394786 0.638202 -0.220013 8 6 0 2.353333 1.056963 1.993885 9 6 0 -0.593140 1.429696 0.341121 10 8 0 -1.210544 0.480379 1.181215 11 6 0 -0.808807 -0.798075 0.742212 12 8 0 -1.244423 -1.752576 1.362224 13 8 0 -0.828599 2.602647 0.573923 14 1 0 3.170722 -0.742711 2.855493 15 1 0 1.353379 -0.728042 2.856097 16 1 0 3.024694 -1.422775 -0.977714 17 1 0 4.278967 -1.250921 0.323454 18 1 0 1.857556 2.186415 0.171044 19 1 0 1.511452 -2.020947 0.831072 20 1 0 0.752273 1.213381 -1.476022 21 1 0 0.475634 -1.476782 -1.003909 22 1 0 4.459265 0.855569 0.071986 23 1 0 3.279296 0.868815 -1.308740 24 1 0 1.470128 1.560737 2.464205 25 1 0 3.273839 1.368059 2.561071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483108 0.000000 3 C 2.516129 2.516220 0.000000 4 C 1.440044 1.440540 2.681592 0.000000 5 C 3.745320 3.497025 2.670102 3.284987 0.000000 6 C 3.439121 3.197058 3.287796 2.680864 1.358821 7 C 2.938768 1.589277 1.440285 2.517967 3.197015 8 C 1.583500 2.953105 1.441096 2.512119 3.423872 9 C 3.935226 4.522486 3.081867 3.980186 1.492442 10 O 3.759975 4.824980 3.843495 3.893179 2.354790 11 C 3.427262 4.128521 3.951093 3.124999 2.305828 12 O 3.822325 4.768203 4.931199 3.569259 3.509770 13 O 4.687231 5.425870 3.521783 4.965578 2.505882 14 H 1.125013 2.861730 3.182511 2.117370 4.811512 15 H 1.120079 3.433857 3.294379 2.129704 3.965714 16 H 3.430690 1.119185 3.269952 2.129935 3.523824 17 H 2.880482 1.124880 3.208510 2.120588 4.603127 18 H 3.417453 3.416892 1.095666 3.562691 2.357844 19 H 2.200113 2.214893 3.553039 1.095658 3.361657 20 H 4.361662 3.607283 2.703268 3.814858 1.089643 21 H 3.826675 3.001622 3.846053 2.705812 2.217337 22 H 3.373086 2.156587 2.118495 3.178326 4.296358 23 H 3.937823 2.224478 2.132477 3.298003 3.120308 24 H 2.223148 3.928899 2.128277 3.267386 3.477060 25 H 2.153666 3.439667 2.119027 3.206641 4.487667 6 7 8 9 10 6 C 0.000000 7 C 3.539653 0.000000 8 C 3.717817 2.482203 0.000000 9 C 2.305916 4.104252 3.398861 0.000000 10 O 2.354867 4.816369 3.700554 1.410017 0.000000 11 C 1.492405 4.545213 3.873885 2.273841 1.410164 12 O 2.505604 5.453581 4.608292 3.404949 2.240536 13 O 3.509993 4.725078 3.811839 1.218791 2.240247 14 H 4.501934 3.378736 2.156228 5.020764 4.847128 15 H 3.521232 3.936549 2.220262 3.843159 3.292296 16 H 3.081770 2.226815 3.928133 4.792144 5.120568 17 H 4.294713 2.155439 3.438712 5.560885 5.819613 18 H 3.375889 2.216521 2.200956 2.570498 3.652977 19 H 2.351562 3.423857 3.396237 4.071399 3.713286 20 H 2.217758 2.981822 3.824672 2.271329 3.383910 21 H 1.089566 3.689051 4.351137 3.376240 3.383555 22 H 4.635815 1.125002 2.858182 5.092038 5.789464 23 H 3.625312 1.118860 3.435133 4.246455 5.148730 24 H 3.882443 3.429344 1.120285 2.963399 3.162157 25 H 4.800355 2.877802 1.125083 4.459316 4.775109 11 12 13 14 15 11 C 0.000000 12 O 1.218708 0.000000 13 O 3.404942 4.445481 0.000000 14 H 4.506182 4.768981 5.691357 0.000000 15 H 3.024643 3.167001 4.589427 1.817403 0.000000 16 H 4.247839 4.879492 5.784416 3.895804 4.239582 17 H 5.125025 5.642565 6.403121 2.810286 3.904709 18 H 4.042637 5.153333 2.747906 4.184549 3.994717 19 H 2.624293 2.819396 5.188409 2.912961 2.407761 20 H 3.376905 4.565012 2.937940 5.332655 4.785154 21 H 2.271425 2.938238 4.564244 4.764173 4.028733 22 H 5.562044 6.403061 5.591576 3.458721 4.461573 23 H 4.868009 5.871096 4.839978 4.466502 4.858496 24 H 3.704430 4.422803 3.153235 2.889809 2.325020 25 H 4.966728 5.620523 4.722601 2.133697 2.858120 16 17 18 19 20 16 H 0.000000 17 H 1.815426 0.000000 18 H 3.963346 4.207343 0.000000 19 H 2.432986 2.917149 4.272858 0.000000 20 H 3.515896 4.663525 2.209360 4.044738 0.000000 21 H 2.549767 4.034631 4.087694 2.176279 2.745250 22 H 2.889761 2.129095 2.924013 4.188097 4.033132 23 H 2.329332 2.855991 2.438683 4.006843 2.555886 24 H 4.812985 4.514179 2.408352 3.936659 4.020119 25 H 4.513737 3.588352 2.896168 4.193359 4.762388 21 22 23 24 25 21 H 0.000000 22 H 4.739909 0.000000 23 H 3.668143 1.816290 0.000000 24 H 4.716286 3.892931 4.241103 0.000000 25 H 5.350902 2.804180 3.901886 1.816557 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.353194 0.831541 1.431587 2 6 0 -2.388205 0.754121 -0.824202 3 6 0 -1.395323 -1.338532 0.158830 4 6 0 -1.440503 1.341738 0.087786 5 6 0 0.771272 -0.681151 -1.256502 6 6 0 0.777602 0.677636 -1.263514 7 6 0 -2.383219 -0.833841 -0.759738 8 6 0 -1.297461 -0.750491 1.470847 9 6 0 1.664302 -1.137174 -0.151095 10 8 0 2.191780 0.000555 0.493489 11 6 0 1.668108 1.136655 -0.157362 12 8 0 2.013227 2.223116 0.273617 13 8 0 2.011542 -2.222357 0.281634 14 1 0 -2.279255 1.090331 2.015620 15 1 0 -0.468814 1.245309 1.980445 16 1 0 -2.214553 1.083469 -1.879640 17 1 0 -3.441343 1.031389 -0.542462 18 1 0 -0.703706 -2.136992 -0.132048 19 1 0 -0.757844 2.134197 -0.238486 20 1 0 0.296920 -1.376050 -1.948910 21 1 0 0.317600 1.369050 -1.968850 22 1 0 -3.420896 -1.093564 -0.411314 23 1 0 -2.250738 -1.243942 -1.792266 24 1 0 -0.368296 -1.077412 2.004527 25 1 0 -2.181748 -1.039320 2.103640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1506930 0.7210289 0.5912751 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4374086030 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013761 -0.002190 0.001870 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.695981170645E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9999 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 -0.000001309 0.000164805 0.000749985 2 6 -0.000021979 0.000464445 -0.000155529 3 6 0.000524370 0.000011328 -0.000429482 4 6 -0.000096674 -0.000139124 -0.000961045 5 6 -0.000005407 0.000321822 0.000016449 6 6 -0.000131786 -0.000074449 -0.000019189 7 6 -0.000393729 -0.000599364 0.000153429 8 6 -0.000087115 0.000269257 0.000485659 9 6 -0.000118958 0.000069478 -0.000008887 10 8 -0.000147181 -0.000057109 -0.000030181 11 6 -0.000024699 -0.000210909 -0.000170394 12 8 0.000045811 0.000112868 0.000015213 13 8 0.000126041 -0.000087598 0.000080299 14 1 0.000026258 0.000029813 0.000078173 15 1 0.000100661 0.000021602 0.000090302 16 1 0.000089898 -0.000041287 0.000008966 17 1 -0.000041864 -0.000046167 0.000055763 18 1 -0.000031458 -0.000207073 -0.000239605 19 1 0.000031510 -0.000045104 0.000010829 20 1 -0.000016231 -0.000015146 -0.000001132 21 1 0.000182594 -0.000019369 0.000104109 22 1 -0.000017140 0.000031266 -0.000004752 23 1 -0.000013697 0.000066575 0.000025624 24 1 -0.000005818 -0.000020547 0.000117727 25 1 0.000027902 -0.000000012 0.000027672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961045 RMS 0.000219152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923568 RMS 0.000113141 Search for a saddle point. Step number 62 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 50 55 56 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03033 -0.00085 0.00144 0.00213 0.00489 Eigenvalues --- 0.00862 0.01159 0.01332 0.01449 0.01789 Eigenvalues --- 0.02298 0.02520 0.02985 0.03397 0.03428 Eigenvalues --- 0.03648 0.03693 0.03805 0.03854 0.04015 Eigenvalues --- 0.04070 0.04170 0.04276 0.04427 0.04692 Eigenvalues --- 0.05097 0.05215 0.05493 0.06393 0.06603 Eigenvalues --- 0.06885 0.07193 0.07531 0.08551 0.08761 Eigenvalues --- 0.09484 0.09517 0.11587 0.11879 0.12806 Eigenvalues --- 0.14417 0.16815 0.16854 0.25177 0.28622 Eigenvalues --- 0.29125 0.34630 0.34916 0.36149 0.36683 Eigenvalues --- 0.37525 0.37701 0.37800 0.38074 0.38126 Eigenvalues --- 0.38344 0.38982 0.39415 0.40602 0.43240 Eigenvalues --- 0.43563 0.44978 0.45316 0.50748 0.51438 Eigenvalues --- 0.69515 0.95081 1.29245 1.31089 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D54 D63 1 -0.58828 -0.56889 -0.16337 -0.14256 0.13885 D6 A15 D27 D52 D78 1 -0.13832 0.13470 0.13083 -0.12503 -0.12057 RFO step: Lambda0=9.604694418D-08 Lambda=-8.82013938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06702538 RMS(Int)= 0.00209904 Iteration 2 RMS(Cart)= 0.00265139 RMS(Int)= 0.00063654 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00063653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72129 0.00092 0.00000 0.01497 0.01470 2.73598 R2 2.99238 0.00007 0.00000 -0.00098 -0.00085 2.99153 R3 2.12597 0.00006 0.00000 0.00047 0.00047 2.12644 R4 2.11664 -0.00004 0.00000 -0.00266 -0.00266 2.11399 R5 2.72223 -0.00009 0.00000 -0.00124 -0.00161 2.72062 R6 3.00330 -0.00048 0.00000 0.00188 0.00150 3.00479 R7 2.11495 -0.00001 0.00000 -0.00034 -0.00034 2.11461 R8 2.12572 -0.00001 0.00000 0.00042 0.00042 2.12613 R9 5.04576 0.00006 0.00000 -0.02978 -0.02893 5.01683 R10 2.72174 -0.00022 0.00000 -0.00375 -0.00365 2.71809 R11 2.72328 0.00058 0.00000 0.01349 0.01380 2.73708 R12 2.07051 -0.00004 0.00000 -0.00080 -0.00080 2.06971 R13 5.06610 0.00000 0.00000 0.00103 0.00032 5.06642 R14 2.07049 0.00001 0.00000 -0.00060 -0.00060 2.06989 R15 2.56780 0.00013 0.00000 0.00175 0.00220 2.57000 R16 2.82031 0.00004 0.00000 -0.00255 -0.00246 2.81785 R17 2.05913 -0.00001 0.00000 0.00020 0.00020 2.05933 R18 2.82024 -0.00010 0.00000 -0.00066 -0.00065 2.81959 R19 2.05898 0.00002 0.00000 0.00044 0.00044 2.05943 R20 2.12594 -0.00001 0.00000 0.00058 0.00058 2.12653 R21 2.11434 -0.00001 0.00000 -0.00023 -0.00023 2.11411 R22 2.11703 0.00004 0.00000 0.00115 0.00115 2.11818 R23 2.12610 0.00004 0.00000 -0.00033 -0.00033 2.12576 R24 2.66455 0.00008 0.00000 0.00020 0.00009 2.66464 R25 2.30318 -0.00009 0.00000 -0.00042 -0.00042 2.30276 R26 2.66482 0.00003 0.00000 0.00051 0.00035 2.66517 R27 2.30302 -0.00010 0.00000 -0.00044 -0.00044 2.30259 A1 1.95976 -0.00015 0.00000 -0.00396 -0.00740 1.95236 A2 1.93161 0.00006 0.00000 -0.00410 -0.00363 1.92797 A3 1.95439 0.00011 0.00000 0.00832 0.00967 1.96406 A4 1.81926 0.00001 0.00000 0.00097 0.00234 1.82161 A5 1.90618 0.00003 0.00000 -0.00259 -0.00176 1.90442 A6 1.88660 -0.00007 0.00000 0.00092 0.00041 1.88700 A7 1.96041 0.00000 0.00000 -0.00355 -0.00531 1.95510 A8 1.95510 0.00001 0.00000 0.00417 0.00478 1.95988 A9 1.93565 -0.00004 0.00000 -0.00059 -0.00027 1.93538 A10 1.90900 0.00001 0.00000 0.00516 0.00553 1.91453 A11 1.81219 0.00004 0.00000 -0.00276 -0.00200 1.81019 A12 1.88486 -0.00002 0.00000 -0.00290 -0.00317 1.88169 A13 1.70341 -0.00018 0.00000 0.00585 0.00626 1.70967 A14 1.90395 0.00022 0.00000 -0.01244 -0.01335 1.89060 A15 1.07753 -0.00009 0.00000 0.00273 0.00306 1.08059 A16 2.07629 0.00007 0.00000 0.00437 0.00412 2.08041 A17 2.11649 -0.00014 0.00000 -0.00107 -0.00102 2.11547 A18 2.09001 0.00006 0.00000 -0.00336 -0.00318 2.08684 A19 2.07847 0.00001 0.00000 -0.01307 -0.01232 2.06614 A20 1.90968 0.00019 0.00000 0.07154 0.07016 1.97984 A21 2.09020 0.00005 0.00000 -0.00204 -0.00261 2.08758 A22 1.69528 -0.00013 0.00000 -0.06245 -0.06175 1.63353 A23 2.11345 -0.00006 0.00000 0.01513 0.01494 2.12838 A24 1.06279 -0.00001 0.00000 0.00300 0.00503 1.06782 A25 1.82628 -0.00002 0.00000 0.00226 0.00114 1.82742 A26 1.58850 0.00010 0.00000 0.05030 0.05066 1.63916 A27 1.39650 -0.00006 0.00000 -0.02886 -0.02852 1.36797 A28 1.88240 -0.00003 0.00000 -0.00077 -0.00119 1.88120 A29 2.26070 -0.00005 0.00000 -0.00674 -0.00663 2.25407 A30 2.13682 0.00008 0.00000 0.00615 0.00633 2.14315 A31 1.81446 -0.00004 0.00000 0.00201 0.00022 1.81467 A32 1.61471 0.00012 0.00000 0.01377 0.01433 1.62905 A33 1.38960 -0.00009 0.00000 -0.02017 -0.01939 1.37021 A34 1.88233 0.00004 0.00000 0.00183 0.00178 1.88411 A35 2.26002 -0.00001 0.00000 -0.00034 -0.00028 2.25974 A36 2.13714 -0.00002 0.00000 -0.00079 -0.00081 2.13633 A37 1.95858 0.00019 0.00000 0.00483 0.00350 1.96208 A38 1.81352 0.00000 0.00000 -0.00232 -0.00184 1.81168 A39 1.90622 -0.00006 0.00000 -0.00173 -0.00135 1.90487 A40 1.93290 -0.00010 0.00000 -0.00290 -0.00252 1.93038 A41 1.95941 -0.00006 0.00000 0.00015 0.00048 1.95988 A42 1.88642 0.00003 0.00000 0.00172 0.00151 1.88793 A43 1.96352 -0.00015 0.00000 0.00037 -0.00228 1.96125 A44 1.90980 0.00001 0.00000 0.00546 0.00637 1.91617 A45 1.81601 0.00003 0.00000 -0.00199 -0.00119 1.81481 A46 1.95083 0.00013 0.00000 -0.00471 -0.00424 1.94660 A47 1.93257 0.00002 0.00000 0.00443 0.00540 1.93797 A48 1.88498 -0.00004 0.00000 -0.00342 -0.00382 1.88116 A49 1.89219 -0.00004 0.00000 -0.00013 -0.00001 1.89218 A50 2.35394 0.00003 0.00000 0.00107 0.00093 2.35486 A51 2.03705 0.00001 0.00000 -0.00092 -0.00108 2.03598 A52 1.87565 0.00003 0.00000 0.00178 0.00168 1.87734 A53 1.89218 0.00000 0.00000 -0.00261 -0.00256 1.88962 A54 2.35361 0.00007 0.00000 0.00458 0.00455 2.35817 A55 2.03739 -0.00006 0.00000 -0.00197 -0.00200 2.03539 D1 0.81763 0.00001 0.00000 0.08494 0.08491 0.90253 D2 -1.10726 0.00003 0.00000 0.12095 0.12183 -0.98542 D3 -2.27461 -0.00006 0.00000 0.08404 0.08445 -2.19016 D4 -1.20733 0.00005 0.00000 0.08881 0.08884 -1.11849 D5 -3.13222 0.00007 0.00000 0.12481 0.12577 -3.00645 D6 1.98362 -0.00002 0.00000 0.08791 0.08838 2.07200 D7 2.96957 0.00002 0.00000 0.08484 0.08428 3.05386 D8 1.04469 0.00004 0.00000 0.12084 0.12121 1.16590 D9 -0.12266 -0.00005 0.00000 0.08393 0.08382 -0.03884 D10 -0.03710 -0.00002 0.00000 -0.12823 -0.12758 -0.16468 D11 2.14243 0.00005 0.00000 -0.12999 -0.12995 2.01248 D12 -2.12986 0.00002 0.00000 -0.13252 -0.13213 -2.26198 D13 2.05453 -0.00002 0.00000 -0.13465 -0.13438 1.92015 D14 -2.04913 0.00005 0.00000 -0.13641 -0.13676 -2.18588 D15 -0.03822 0.00002 0.00000 -0.13894 -0.13893 -0.17716 D16 -2.21585 -0.00007 0.00000 -0.13426 -0.13352 -2.34937 D17 -0.03632 -0.00001 0.00000 -0.13601 -0.13589 -0.17222 D18 1.97458 -0.00004 0.00000 -0.13854 -0.13807 1.83651 D19 -0.77647 -0.00008 0.00000 0.02248 0.02242 -0.75405 D20 1.26444 0.00007 0.00000 0.06129 0.06084 1.32528 D21 2.31508 -0.00001 0.00000 0.02288 0.02236 2.33744 D22 -2.93317 -0.00010 0.00000 0.01519 0.01552 -2.91765 D23 -0.89226 0.00005 0.00000 0.05400 0.05394 -0.83832 D24 0.15838 -0.00003 0.00000 0.01559 0.01546 0.17384 D25 1.24266 -0.00005 0.00000 0.01645 0.01649 1.25915 D26 -2.99961 0.00010 0.00000 0.05527 0.05490 -2.94471 D27 -1.94897 0.00002 0.00000 0.01685 0.01642 -1.93255 D28 -0.03952 0.00004 0.00000 -0.07250 -0.07259 -0.11212 D29 2.04951 0.00001 0.00000 -0.07489 -0.07493 1.97458 D30 -2.22395 0.00002 0.00000 -0.07484 -0.07470 -2.29865 D31 2.14271 0.00005 0.00000 -0.06577 -0.06608 2.07663 D32 -2.05144 0.00003 0.00000 -0.06817 -0.06841 -2.11986 D33 -0.04172 0.00004 0.00000 -0.06812 -0.06819 -0.10991 D34 -2.13199 0.00006 0.00000 -0.06824 -0.06831 -2.20030 D35 -0.04296 0.00003 0.00000 -0.07064 -0.07064 -0.11360 D36 1.96676 0.00004 0.00000 -0.07059 -0.07042 1.89635 D37 1.15894 -0.00006 0.00000 -0.06568 -0.06536 1.09358 D38 3.05710 -0.00007 0.00000 -0.05206 -0.05165 3.00545 D39 -1.08308 0.00000 0.00000 -0.05308 -0.05324 -1.13631 D40 -1.01000 -0.00014 0.00000 -0.06866 -0.06787 -1.07787 D41 0.88815 -0.00014 0.00000 -0.05504 -0.05415 0.83400 D42 3.03117 -0.00008 0.00000 -0.05606 -0.05574 2.97542 D43 -3.00337 -0.00010 0.00000 -0.07059 -0.07044 -3.07381 D44 -1.10521 -0.00011 0.00000 -0.05698 -0.05673 -1.16194 D45 1.03780 -0.00004 0.00000 -0.05800 -0.05832 0.97948 D46 -1.22044 -0.00008 0.00000 0.03716 0.03783 -1.18262 D47 3.04484 -0.00014 0.00000 0.03892 0.03956 3.08441 D48 0.93447 -0.00006 0.00000 0.03866 0.03907 0.97354 D49 0.81814 0.00009 0.00000 0.02787 0.02760 0.84574 D50 -1.19976 0.00004 0.00000 0.02962 0.02934 -1.17042 D51 2.97305 0.00012 0.00000 0.02937 0.02884 3.00190 D52 -2.29302 0.00012 0.00000 0.03012 0.03019 -2.26284 D53 1.97226 0.00007 0.00000 0.03187 0.03192 2.00419 D54 -0.13811 0.00014 0.00000 0.03162 0.03143 -0.10668 D55 1.15116 0.00001 0.00000 0.08233 0.08209 1.23325 D56 -1.00570 0.00001 0.00000 0.07844 0.07864 -0.92706 D57 -3.10817 -0.00003 0.00000 0.08293 0.08265 -3.02551 D58 -0.77875 0.00005 0.00000 0.08129 0.08136 -0.69739 D59 -2.93561 0.00005 0.00000 0.07740 0.07791 -2.85770 D60 1.24511 0.00000 0.00000 0.08188 0.08192 1.32703 D61 2.33288 0.00002 0.00000 0.07911 0.07886 2.41174 D62 0.17602 0.00002 0.00000 0.07522 0.07541 0.25143 D63 -1.92645 -0.00003 0.00000 0.07971 0.07942 -1.84703 D64 1.07052 0.00004 0.00000 -0.09933 -0.10098 0.96955 D65 -0.83348 -0.00003 0.00000 -0.10533 -0.10689 -0.94038 D66 -2.97229 0.00001 0.00000 -0.10322 -0.10446 -3.07675 D67 -1.09899 0.00001 0.00000 -0.08062 -0.08023 -1.17922 D68 -3.00300 -0.00005 0.00000 -0.08661 -0.08615 -3.08915 D69 1.14138 -0.00001 0.00000 -0.08451 -0.08372 1.05766 D70 3.05952 0.00001 0.00000 -0.13365 -0.13355 2.92597 D71 1.15551 -0.00006 0.00000 -0.13965 -0.13947 1.01605 D72 -0.98329 -0.00002 0.00000 -0.13754 -0.13704 -1.12033 D73 -0.03053 0.00000 0.00000 0.06082 0.06072 0.03018 D74 1.66819 0.00012 0.00000 0.07708 0.07697 1.74516 D75 -1.56556 0.00015 0.00000 0.08576 0.08605 -1.47951 D76 -1.70486 -0.00010 0.00000 0.00535 0.00523 -1.69963 D77 -0.00613 0.00003 0.00000 0.02161 0.02148 0.01535 D78 3.04330 0.00005 0.00000 0.03029 0.03056 3.07386 D79 1.52341 -0.00011 0.00000 0.02291 0.02263 1.54604 D80 -3.06105 0.00002 0.00000 0.03917 0.03888 -3.02217 D81 -0.01162 0.00004 0.00000 0.04785 0.04796 0.03634 D82 -1.84218 -0.00006 0.00000 -0.04658 -0.04589 -1.88807 D83 1.30121 -0.00007 0.00000 -0.06875 -0.06817 1.23305 D84 0.00330 -0.00005 0.00000 -0.02719 -0.02724 -0.02394 D85 -3.13649 -0.00006 0.00000 -0.04936 -0.04952 3.09717 D86 3.06570 -0.00005 0.00000 -0.04398 -0.04403 3.02167 D87 -0.07409 -0.00006 0.00000 -0.06615 -0.06631 -0.14040 D88 1.84900 0.00001 0.00000 -0.00210 -0.00345 1.84556 D89 -1.29076 0.00003 0.00000 -0.00215 -0.00326 -1.29402 D90 0.00704 0.00000 0.00000 -0.00925 -0.00895 -0.00191 D91 -3.13272 0.00002 0.00000 -0.00929 -0.00876 -3.14148 D92 -3.05029 -0.00002 0.00000 -0.01720 -0.01727 -3.06755 D93 0.09314 0.00000 0.00000 -0.01724 -0.01708 0.07606 D94 0.00117 0.00005 0.00000 0.02092 0.02120 0.02237 D95 3.14134 0.00006 0.00000 0.03851 0.03885 -3.10300 D96 -0.00485 -0.00003 0.00000 -0.00795 -0.00829 -0.01314 D97 3.13529 -0.00005 0.00000 -0.00791 -0.00843 3.12686 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.290734 0.001800 NO RMS Displacement 0.066853 0.001200 NO Predicted change in Energy=-3.869030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336724 -0.474440 2.273819 2 6 0 3.192872 -0.955874 -0.003398 3 6 0 2.497015 1.391077 0.587571 4 6 0 2.251437 -1.240216 1.048054 5 6 0 0.242066 0.730549 -0.648083 6 6 0 0.123675 -0.610687 -0.456693 7 6 0 3.399384 0.606845 -0.212156 8 6 0 2.351568 1.083887 1.995528 9 6 0 -0.626659 1.412070 0.354090 10 8 0 -1.282836 0.425699 1.118803 11 6 0 -0.840972 -0.832528 0.659772 12 8 0 -1.297604 -1.810893 1.224549 13 8 0 -0.858844 2.572672 0.643927 14 1 0 3.313559 -0.674305 2.795414 15 1 0 1.507229 -0.711500 2.985979 16 1 0 2.901545 -1.430727 -0.973868 17 1 0 4.220090 -1.326991 0.266689 18 1 0 1.897495 2.193611 0.144776 19 1 0 1.453048 -1.980221 0.926677 20 1 0 0.772654 1.269359 -1.432758 21 1 0 0.556840 -1.432684 -1.026216 22 1 0 4.464523 0.781739 0.105989 23 1 0 3.317185 0.845356 -1.302078 24 1 0 1.430302 1.555102 2.426371 25 1 0 3.235178 1.456571 2.583536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480017 0.000000 3 C 2.519778 2.518262 0.000000 4 C 1.447821 1.439689 2.682547 0.000000 5 C 3.791715 3.459320 2.654795 3.286087 0.000000 6 C 3.517363 3.121634 3.275712 2.681034 1.359986 7 C 2.911786 1.590068 1.438351 2.513473 3.189670 8 C 1.583051 2.977268 1.448400 2.511810 3.400518 9 C 4.003238 4.508189 3.132458 3.974876 1.491141 10 O 3.904552 4.816642 3.937186 3.907859 2.353751 11 C 3.582056 4.089854 4.011458 3.143241 2.307957 12 O 4.011909 4.733211 5.005746 3.598961 3.512302 13 O 4.706708 5.411660 3.558248 4.937133 2.504936 14 H 1.125261 2.815528 3.131632 2.121703 4.823417 15 H 1.118674 3.440565 3.339591 2.142180 4.109324 16 H 3.432343 1.119003 3.250280 2.132394 3.442395 17 H 2.881402 1.125101 3.234169 2.119824 4.571100 18 H 3.441547 3.408696 1.095241 3.568243 2.347258 19 H 2.205233 2.222907 3.545492 1.095338 3.360748 20 H 4.384731 3.584994 2.658941 3.826120 1.089750 21 H 3.869942 2.867432 3.787112 2.685387 2.218478 22 H 3.287096 2.156006 2.115254 3.142219 4.289568 23 H 3.935760 2.224062 2.131024 3.317914 3.145989 24 H 2.227984 3.913493 2.132127 3.223014 3.397655 25 H 2.152196 3.537500 2.129096 3.255474 4.464212 6 7 8 9 10 6 C 0.000000 7 C 3.503206 0.000000 8 C 3.721354 2.489851 0.000000 9 C 2.304759 4.144641 3.416410 0.000000 10 O 2.352564 4.871083 3.796150 1.410064 0.000000 11 C 1.492063 4.562091 3.955908 2.275432 1.410350 12 O 2.507410 5.474603 4.721295 3.405195 2.239139 13 O 3.508630 4.767584 3.788146 1.218570 2.239369 14 H 4.555832 3.270197 2.157889 5.083142 5.014766 15 H 3.711653 3.942886 2.217503 3.998732 3.544577 16 H 2.942193 2.231535 3.929768 4.721567 5.033352 17 H 4.221017 2.154663 3.506079 5.567860 5.837825 18 H 3.372282 2.213797 2.205210 2.650655 3.766795 19 H 2.357238 3.431920 3.367275 4.020034 3.648345 20 H 2.215502 2.971280 3.778957 2.274042 3.383380 21 H 1.089801 3.591995 4.322628 3.376172 3.382174 22 H 4.593302 1.125311 2.850654 5.136049 5.846767 23 H 3.610158 1.118738 3.444346 4.314853 5.215071 24 H 3.835358 3.426120 1.120892 2.923336 3.216583 25 H 4.816430 2.926584 1.124906 4.459394 4.860102 11 12 13 14 15 11 C 0.000000 12 O 1.218476 0.000000 13 O 3.405284 4.443566 0.000000 14 H 4.673984 5.002227 5.707951 0.000000 15 H 3.307557 3.489755 4.676462 1.816735 0.000000 16 H 4.127113 4.755042 5.725818 3.866447 4.259318 17 H 5.100329 5.621086 6.414456 2.764461 3.890113 18 H 4.113628 5.235515 2.826701 4.154042 4.082207 19 H 2.578947 2.771911 5.114062 2.942634 2.419362 20 H 3.376448 4.564559 2.945001 5.302024 4.897819 21 H 2.270820 2.940740 4.564692 4.772786 4.185815 22 H 5.573223 6.416777 5.642256 3.267689 4.389726 23 H 4.894325 5.893707 4.920342 4.370221 4.907869 24 H 3.739028 4.496195 3.074532 2.941616 2.335928 25 H 5.055278 5.750590 4.665703 2.142818 2.801481 16 17 18 19 20 16 H 0.000000 17 H 1.813368 0.000000 18 H 3.923685 4.219472 0.000000 19 H 2.451971 2.918700 4.269634 0.000000 20 H 3.468894 4.638315 2.146653 4.073038 0.000000 21 H 2.345291 3.886151 4.039628 2.217381 2.740965 22 H 2.916162 2.128924 2.929935 4.167845 4.029319 23 H 2.336886 2.827607 2.434481 4.052930 2.582923 24 H 4.758293 4.555611 2.414879 3.840326 3.925178 25 H 4.593792 3.753138 2.877530 4.211022 4.714837 21 22 23 24 25 21 H 0.000000 22 H 4.632013 0.000000 23 H 3.589578 1.817440 0.000000 24 H 4.648672 3.897275 4.238561 0.000000 25 H 5.343370 2.846915 3.934248 1.814383 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.454571 0.728897 1.499585 2 6 0 -2.313361 0.863006 -0.823124 3 6 0 -1.449776 -1.334305 0.053053 4 6 0 -1.410737 1.344466 0.189876 5 6 0 0.765385 -0.657200 -1.244069 6 6 0 0.779113 0.702455 -1.217361 7 6 0 -2.397920 -0.724718 -0.840413 8 6 0 -1.347408 -0.848181 1.413592 9 6 0 1.669414 -1.143151 -0.162364 10 8 0 2.238350 -0.023706 0.479069 11 6 0 1.708725 1.131740 -0.132102 12 8 0 2.082065 2.203640 0.310992 13 8 0 1.984909 -2.238656 0.268037 14 1 0 -2.450825 0.914873 1.988567 15 1 0 -0.655304 1.113761 2.181115 16 1 0 -2.045556 1.237517 -1.843021 17 1 0 -3.369373 1.184047 -0.604897 18 1 0 -0.785110 -2.136149 -0.285794 19 1 0 -0.669152 2.123465 -0.017434 20 1 0 0.288009 -1.326493 -1.959410 21 1 0 0.292751 1.413454 -1.884893 22 1 0 -3.451008 -0.941102 -0.507986 23 1 0 -2.282898 -1.086754 -1.892684 24 1 0 -0.399082 -1.191331 1.902799 25 1 0 -2.208223 -1.213574 2.038810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502327 0.7099170 0.5842051 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4214119256 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 -0.022158 0.006166 0.006873 Ang= -2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.673767809695E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9999 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 0.000102348 -0.001093721 -0.004558783 2 6 0.000023820 0.000146022 0.000177198 3 6 -0.000772179 -0.000874194 0.005172125 4 6 0.000020353 0.002701428 0.005337758 5 6 -0.000127465 -0.001770165 -0.001071038 6 6 0.000030173 -0.000084315 -0.000026335 7 6 0.000719320 -0.000066873 -0.000013274 8 6 0.000216172 -0.000611365 -0.004271715 9 6 0.000266495 0.000004627 0.000908533 10 8 -0.000225711 0.000290557 0.000436164 11 6 0.000577920 0.001221157 0.000037577 12 8 0.000037562 -0.000461558 -0.000213323 13 8 -0.000468789 0.000416793 -0.000400318 14 1 -0.000223691 -0.000349330 -0.000262264 15 1 -0.000186752 0.000068589 -0.000424426 16 1 -0.000077923 0.000101430 -0.000035917 17 1 0.000055383 0.000120412 -0.000023681 18 1 -0.000256020 0.000134633 0.000395136 19 1 0.000464843 -0.000044958 -0.000371323 20 1 0.000133957 0.000251501 0.000346201 21 1 -0.000523065 0.000049883 -0.000245049 22 1 0.000004369 -0.000048984 -0.000065418 23 1 0.000008140 -0.000143233 -0.000047403 24 1 0.000212935 0.000082779 -0.000348614 25 1 -0.000012194 -0.000041114 -0.000431812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005337758 RMS 0.001240014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005461592 RMS 0.000615346 Search for a saddle point. Step number 63 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 56 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03035 0.00003 0.00075 0.00236 0.00467 Eigenvalues --- 0.00876 0.01160 0.01333 0.01448 0.01790 Eigenvalues --- 0.02300 0.02521 0.02991 0.03382 0.03432 Eigenvalues --- 0.03653 0.03689 0.03805 0.03843 0.04010 Eigenvalues --- 0.04063 0.04173 0.04275 0.04429 0.04691 Eigenvalues --- 0.05093 0.05211 0.05486 0.06396 0.06600 Eigenvalues --- 0.06883 0.07190 0.07527 0.08549 0.08743 Eigenvalues --- 0.09472 0.09510 0.11590 0.11837 0.12740 Eigenvalues --- 0.14354 0.16702 0.16785 0.25182 0.28588 Eigenvalues --- 0.29117 0.34615 0.34961 0.36219 0.36653 Eigenvalues --- 0.37526 0.37701 0.37799 0.38074 0.38127 Eigenvalues --- 0.38344 0.38974 0.39399 0.40601 0.43247 Eigenvalues --- 0.43569 0.44890 0.45335 0.50817 0.51568 Eigenvalues --- 0.69494 0.94850 1.29249 1.31089 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D54 D6 1 0.58917 0.56776 0.16329 0.14272 0.13987 D63 A15 D27 D52 D78 1 -0.13658 -0.13492 -0.13119 0.12480 0.12122 RFO step: Lambda0=6.820007915D-06 Lambda=-4.51347573D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03896036 RMS(Int)= 0.00083096 Iteration 2 RMS(Cart)= 0.00104011 RMS(Int)= 0.00021670 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00021670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73598 -0.00546 0.00000 -0.01461 -0.01475 2.72124 R2 2.99153 -0.00088 0.00000 0.00079 0.00080 2.99234 R3 2.12644 -0.00025 0.00000 -0.00014 -0.00014 2.12629 R4 2.11399 -0.00015 0.00000 0.00181 0.00181 2.11580 R5 2.72062 -0.00010 0.00000 0.00338 0.00326 2.72388 R6 3.00479 -0.00061 0.00000 -0.00791 -0.00806 2.99674 R7 2.11461 0.00001 0.00000 0.00057 0.00057 2.11518 R8 2.12613 0.00001 0.00000 0.00009 0.00009 2.12622 R9 5.01683 0.00009 0.00000 0.01965 0.02002 5.03686 R10 2.71809 0.00030 0.00000 0.00424 0.00424 2.72233 R11 2.73708 -0.00521 0.00000 -0.01434 -0.01421 2.72287 R12 2.06971 0.00008 0.00000 0.00076 0.00076 2.07047 R13 5.06642 0.00019 0.00000 -0.00435 -0.00464 5.06178 R14 2.06989 -0.00027 0.00000 0.00035 0.00035 2.07024 R15 2.57000 -0.00088 0.00000 -0.00246 -0.00223 2.56777 R16 2.81785 0.00082 0.00000 0.00256 0.00259 2.82044 R17 2.05933 -0.00006 0.00000 -0.00025 -0.00025 2.05908 R18 2.81959 -0.00020 0.00000 0.00022 0.00023 2.81983 R19 2.05943 -0.00012 0.00000 -0.00055 -0.00055 2.05888 R20 2.12653 -0.00002 0.00000 -0.00010 -0.00010 2.12643 R21 2.11411 0.00002 0.00000 0.00041 0.00041 2.11452 R22 2.11818 -0.00027 0.00000 -0.00066 -0.00066 2.11752 R23 2.12576 -0.00025 0.00000 0.00030 0.00030 2.12607 R24 2.66464 -0.00019 0.00000 0.00021 0.00015 2.66479 R25 2.30276 0.00039 0.00000 0.00030 0.00030 2.30306 R26 2.66517 0.00019 0.00000 0.00030 0.00023 2.66540 R27 2.30259 0.00026 0.00000 0.00048 0.00048 2.30306 A1 1.95236 0.00055 0.00000 0.00718 0.00595 1.95831 A2 1.92797 -0.00032 0.00000 0.00095 0.00110 1.92907 A3 1.96406 -0.00033 0.00000 -0.00629 -0.00579 1.95827 A4 1.82161 0.00010 0.00000 -0.00182 -0.00135 1.82026 A5 1.90442 -0.00018 0.00000 -0.00026 0.00005 1.90447 A6 1.88700 0.00021 0.00000 0.00043 0.00024 1.88725 A7 1.95510 -0.00020 0.00000 0.00473 0.00414 1.95924 A8 1.95988 0.00007 0.00000 -0.00474 -0.00453 1.95534 A9 1.93538 0.00012 0.00000 -0.00109 -0.00099 1.93438 A10 1.91453 0.00011 0.00000 -0.00235 -0.00220 1.91233 A11 1.81019 -0.00011 0.00000 0.00304 0.00327 1.81346 A12 1.88169 0.00001 0.00000 0.00089 0.00080 1.88249 A13 1.70967 0.00052 0.00000 0.00891 0.00911 1.71879 A14 1.89060 -0.00039 0.00000 -0.00473 -0.00498 1.88562 A15 1.08059 -0.00003 0.00000 -0.00657 -0.00653 1.07406 A16 2.08041 -0.00020 0.00000 -0.00161 -0.00173 2.07868 A17 2.11547 0.00029 0.00000 -0.00087 -0.00080 2.11467 A18 2.08684 -0.00009 0.00000 0.00240 0.00245 2.08929 A19 2.06614 -0.00020 0.00000 0.00737 0.00762 2.07376 A20 1.97984 -0.00034 0.00000 -0.04303 -0.04346 1.93638 A21 2.08758 0.00024 0.00000 0.00572 0.00561 2.09320 A22 1.63353 0.00047 0.00000 0.03746 0.03778 1.67131 A23 2.12838 -0.00005 0.00000 -0.01291 -0.01307 2.11531 A24 1.06782 -0.00016 0.00000 -0.00122 -0.00034 1.06748 A25 1.82742 -0.00014 0.00000 -0.00258 -0.00261 1.82481 A26 1.63916 -0.00015 0.00000 -0.02202 -0.02207 1.61709 A27 1.36797 0.00013 0.00000 0.01098 0.01100 1.37897 A28 1.88120 0.00011 0.00000 0.00141 0.00129 1.88249 A29 2.25407 0.00025 0.00000 0.00594 0.00603 2.26010 A30 2.14315 -0.00035 0.00000 -0.00630 -0.00632 2.13683 A31 1.81467 -0.00016 0.00000 0.00214 0.00171 1.81638 A32 1.62905 -0.00015 0.00000 -0.02296 -0.02283 1.60622 A33 1.37021 0.00031 0.00000 0.01980 0.01995 1.39016 A34 1.88411 -0.00022 0.00000 -0.00187 -0.00193 1.88218 A35 2.25974 0.00015 0.00000 0.00017 0.00015 2.25988 A36 2.13633 0.00007 0.00000 0.00149 0.00157 2.13791 A37 1.96208 -0.00049 0.00000 -0.00131 -0.00179 1.96029 A38 1.81168 0.00001 0.00000 0.00380 0.00394 1.81562 A39 1.90487 0.00017 0.00000 0.00155 0.00171 1.90658 A40 1.93038 0.00018 0.00000 -0.00040 -0.00026 1.93012 A41 1.95988 0.00021 0.00000 -0.00124 -0.00113 1.95876 A42 1.88793 -0.00008 0.00000 -0.00205 -0.00213 1.88581 A43 1.96125 0.00051 0.00000 0.00226 0.00132 1.96257 A44 1.91617 -0.00007 0.00000 -0.00388 -0.00350 1.91267 A45 1.81481 0.00005 0.00000 0.00002 0.00024 1.81505 A46 1.94660 -0.00030 0.00000 0.00248 0.00263 1.94922 A47 1.93797 -0.00035 0.00000 -0.00397 -0.00361 1.93436 A48 1.88116 0.00018 0.00000 0.00290 0.00277 1.88393 A49 1.89218 0.00010 0.00000 0.00012 0.00016 1.89235 A50 2.35486 -0.00018 0.00000 -0.00085 -0.00091 2.35396 A51 2.03598 0.00009 0.00000 0.00095 0.00089 2.03687 A52 1.87734 -0.00062 0.00000 -0.00223 -0.00227 1.87507 A53 1.88962 0.00063 0.00000 0.00297 0.00302 1.89264 A54 2.35817 -0.00080 0.00000 -0.00502 -0.00505 2.35312 A55 2.03539 0.00017 0.00000 0.00206 0.00203 2.03742 D1 0.90253 0.00009 0.00000 -0.05260 -0.05260 0.84993 D2 -0.98542 -0.00015 0.00000 -0.07542 -0.07517 -1.06060 D3 -2.19016 0.00013 0.00000 -0.05636 -0.05623 -2.24640 D4 -1.11849 -0.00016 0.00000 -0.05530 -0.05526 -1.17375 D5 -3.00645 -0.00040 0.00000 -0.07813 -0.07783 -3.08428 D6 2.07200 -0.00013 0.00000 -0.05907 -0.05889 2.01311 D7 3.05386 0.00002 0.00000 -0.05223 -0.05240 3.00146 D8 1.16590 -0.00022 0.00000 -0.07505 -0.07497 1.09094 D9 -0.03884 0.00005 0.00000 -0.05599 -0.05603 -0.09486 D10 -0.16468 -0.00007 0.00000 0.07607 0.07633 -0.08835 D11 2.01248 -0.00015 0.00000 0.07802 0.07807 2.09055 D12 -2.26198 0.00005 0.00000 0.07965 0.07983 -2.18215 D13 1.92015 -0.00012 0.00000 0.07985 0.07993 2.00008 D14 -2.18588 -0.00019 0.00000 0.08179 0.08168 -2.10420 D15 -0.17716 0.00001 0.00000 0.08343 0.08344 -0.09372 D16 -2.34937 0.00010 0.00000 0.07930 0.07956 -2.26981 D17 -0.17222 0.00002 0.00000 0.08125 0.08130 -0.09091 D18 1.83651 0.00022 0.00000 0.08288 0.08306 1.91957 D19 -0.75405 0.00021 0.00000 -0.01095 -0.01096 -0.76501 D20 1.32528 0.00004 0.00000 -0.03519 -0.03521 1.29007 D21 2.33744 0.00019 0.00000 -0.00653 -0.00673 2.33071 D22 -2.91765 0.00017 0.00000 -0.00784 -0.00775 -2.92540 D23 -0.83832 0.00000 0.00000 -0.03208 -0.03199 -0.87032 D24 0.17384 0.00015 0.00000 -0.00342 -0.00351 0.17032 D25 1.25915 0.00003 0.00000 -0.00496 -0.00498 1.25417 D26 -2.94471 -0.00015 0.00000 -0.02920 -0.02922 -2.97393 D27 -1.93255 0.00000 0.00000 -0.00054 -0.00074 -1.93329 D28 -0.11212 0.00000 0.00000 0.04211 0.04208 -0.07004 D29 1.97458 -0.00004 0.00000 0.04328 0.04326 2.01784 D30 -2.29865 -0.00005 0.00000 0.04350 0.04354 -2.25511 D31 2.07663 0.00002 0.00000 0.03762 0.03753 2.11416 D32 -2.11986 -0.00001 0.00000 0.03879 0.03871 -2.08115 D33 -0.10991 -0.00003 0.00000 0.03901 0.03899 -0.07092 D34 -2.20030 0.00003 0.00000 0.03916 0.03915 -2.16116 D35 -0.11360 -0.00001 0.00000 0.04033 0.04032 -0.07328 D36 1.89635 -0.00002 0.00000 0.04055 0.04061 1.93695 D37 1.09358 0.00022 0.00000 0.00799 0.00810 1.10168 D38 3.00545 0.00026 0.00000 0.00238 0.00249 3.00794 D39 -1.13631 -0.00007 0.00000 -0.00020 -0.00020 -1.13651 D40 -1.07787 0.00034 0.00000 0.00724 0.00751 -1.07036 D41 0.83400 0.00038 0.00000 0.00163 0.00190 0.83590 D42 2.97542 0.00005 0.00000 -0.00095 -0.00078 2.97464 D43 -3.07381 0.00027 0.00000 0.00324 0.00327 -3.07054 D44 -1.16194 0.00032 0.00000 -0.00237 -0.00234 -1.16428 D45 0.97948 -0.00001 0.00000 -0.00495 -0.00503 0.97446 D46 -1.18262 -0.00002 0.00000 -0.01554 -0.01540 -1.19802 D47 3.08441 0.00016 0.00000 -0.01920 -0.01904 3.06537 D48 0.97354 0.00000 0.00000 -0.01544 -0.01537 0.95817 D49 0.84574 -0.00022 0.00000 -0.01585 -0.01595 0.82979 D50 -1.17042 -0.00004 0.00000 -0.01951 -0.01958 -1.19001 D51 3.00190 -0.00021 0.00000 -0.01576 -0.01592 2.98598 D52 -2.26284 -0.00025 0.00000 -0.01338 -0.01338 -2.27622 D53 2.00419 -0.00008 0.00000 -0.01704 -0.01701 1.98717 D54 -0.10668 -0.00024 0.00000 -0.01329 -0.01335 -0.12003 D55 1.23325 0.00003 0.00000 -0.04139 -0.04132 1.19193 D56 -0.92706 -0.00002 0.00000 -0.03986 -0.03970 -0.96676 D57 -3.02551 0.00019 0.00000 -0.04252 -0.04252 -3.06804 D58 -0.69739 -0.00024 0.00000 -0.04846 -0.04838 -0.74576 D59 -2.85770 -0.00030 0.00000 -0.04693 -0.04676 -2.90446 D60 1.32703 -0.00008 0.00000 -0.04958 -0.04958 1.27745 D61 2.41174 -0.00020 0.00000 -0.05094 -0.05097 2.36077 D62 0.25143 -0.00026 0.00000 -0.04941 -0.04935 0.20208 D63 -1.84703 -0.00005 0.00000 -0.05207 -0.05217 -1.89920 D64 0.96955 -0.00034 0.00000 0.03639 0.03574 1.00529 D65 -0.94038 -0.00005 0.00000 0.04454 0.04392 -0.89645 D66 -3.07675 -0.00013 0.00000 0.03953 0.03912 -3.03763 D67 -1.17922 -0.00026 0.00000 0.02240 0.02251 -1.15671 D68 -3.08915 0.00004 0.00000 0.03055 0.03069 -3.05845 D69 1.05766 -0.00005 0.00000 0.02554 0.02589 1.08356 D70 2.92597 0.00004 0.00000 0.06074 0.06069 2.98666 D71 1.01605 0.00034 0.00000 0.06890 0.06887 1.08492 D72 -1.12033 0.00025 0.00000 0.06389 0.06407 -1.05626 D73 0.03018 0.00002 0.00000 -0.00994 -0.01006 0.02012 D74 1.74516 -0.00027 0.00000 -0.03480 -0.03493 1.71023 D75 -1.47951 -0.00028 0.00000 -0.03766 -0.03767 -1.51718 D76 -1.69963 0.00020 0.00000 0.01472 0.01467 -1.68496 D77 0.01535 -0.00009 0.00000 -0.01015 -0.01020 0.00515 D78 3.07386 -0.00010 0.00000 -0.01300 -0.01294 3.06092 D79 1.54604 0.00013 0.00000 0.00366 0.00360 1.54963 D80 -3.02217 -0.00016 0.00000 -0.02121 -0.02127 -3.04344 D81 0.03634 -0.00017 0.00000 -0.02406 -0.02401 0.01233 D82 -1.88807 0.00022 0.00000 0.02563 0.02567 -1.86240 D83 1.23305 0.00039 0.00000 0.04014 0.04018 1.27322 D84 -0.02394 0.00004 0.00000 0.01529 0.01532 -0.00862 D85 3.09717 0.00021 0.00000 0.02980 0.02983 3.12700 D86 3.02167 0.00015 0.00000 0.02634 0.02630 3.04797 D87 -0.14040 0.00032 0.00000 0.04085 0.04080 -0.09960 D88 1.84556 -0.00016 0.00000 -0.00435 -0.00457 1.84098 D89 -1.29402 -0.00024 0.00000 -0.00519 -0.00538 -1.29940 D90 -0.00191 0.00010 0.00000 0.00177 0.00184 -0.00007 D91 -3.14148 0.00002 0.00000 0.00093 0.00104 -3.14044 D92 -3.06755 0.00010 0.00000 0.00445 0.00441 -3.06314 D93 0.07606 0.00002 0.00000 0.00360 0.00361 0.07967 D94 0.02237 0.00001 0.00000 -0.01399 -0.01395 0.00842 D95 -3.10300 -0.00012 0.00000 -0.02547 -0.02544 -3.12843 D96 -0.01314 -0.00007 0.00000 0.00786 0.00781 -0.00533 D97 3.12686 -0.00001 0.00000 0.00852 0.00844 3.13530 Item Value Threshold Converged? Maximum Force 0.005462 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.210960 0.001800 NO RMS Displacement 0.039076 0.001200 NO Predicted change in Energy=-2.608734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.278818 -0.480171 2.249028 2 6 0 3.226666 -0.946419 0.004795 3 6 0 2.496189 1.390029 0.581396 4 6 0 2.254596 -1.241960 1.027252 5 6 0 0.227456 0.725258 -0.649554 6 6 0 0.110679 -0.613809 -0.450524 7 6 0 3.407714 0.613033 -0.219051 8 6 0 2.352275 1.078703 1.980861 9 6 0 -0.611316 1.415041 0.374292 10 8 0 -1.233808 0.434805 1.174383 11 6 0 -0.812320 -0.825835 0.702620 12 8 0 -1.248906 -1.803249 1.285163 13 8 0 -0.850336 2.578283 0.648212 14 1 0 3.212008 -0.705345 2.835964 15 1 0 1.395594 -0.698799 2.901477 16 1 0 2.974868 -1.438150 -0.968676 17 1 0 4.250696 -1.295966 0.313231 18 1 0 1.890009 2.187436 0.137410 19 1 0 1.479675 -2.000473 0.871291 20 1 0 0.743503 1.265585 -1.442656 21 1 0 0.516293 -1.439006 -1.034954 22 1 0 4.471873 0.810984 0.088496 23 1 0 3.313853 0.842229 -1.310253 24 1 0 1.454005 1.579214 2.426078 25 1 0 3.257389 1.412055 2.560013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480400 0.000000 3 C 2.515132 2.514966 0.000000 4 C 1.440016 1.441416 2.680395 0.000000 5 C 3.750056 3.495416 2.665390 3.284954 0.000000 6 C 3.465006 3.166594 3.281902 2.678578 1.358804 7 C 2.925904 1.585804 1.440596 2.514746 3.211224 8 C 1.583476 2.961506 1.440881 2.510855 3.399832 9 C 3.931836 4.521407 3.114499 3.962255 1.492514 10 O 3.785576 4.813683 3.895762 3.873261 2.355080 11 C 3.473615 4.100598 3.983840 3.111997 2.305515 12 O 3.889011 4.733312 4.971724 3.557540 3.509433 13 O 4.659223 5.427656 3.551851 4.937462 2.505900 14 H 1.125185 2.841452 3.160074 2.115664 4.806559 15 H 1.119631 3.435827 3.310179 2.132048 4.000287 16 H 3.428678 1.119307 3.260438 2.130965 3.511474 17 H 2.881168 1.125147 3.219437 2.120650 4.604211 18 H 3.424358 3.409587 1.095644 3.561671 2.349757 19 H 2.201842 2.216714 3.551456 1.095523 3.363128 20 H 4.362727 3.626868 2.680332 3.830356 1.089618 21 H 3.848428 2.944459 3.812612 2.704296 2.217205 22 H 3.338333 2.155461 2.116973 3.164200 4.308961 23 H 3.935545 2.221759 2.132369 3.306024 3.158489 24 H 2.225472 3.922213 2.127155 3.249105 3.419528 25 H 2.152866 3.477425 2.120103 3.224709 4.466935 6 7 8 9 10 6 C 0.000000 7 C 3.525501 0.000000 8 C 3.714968 2.484032 0.000000 9 C 2.306042 4.140998 3.387780 0.000000 10 O 2.355326 4.849448 3.731622 1.410144 0.000000 11 C 1.492187 4.552857 3.908431 2.273704 1.410470 12 O 2.505164 5.457580 4.664563 3.404937 2.240845 13 O 3.510017 4.769208 3.779075 1.218727 2.240179 14 H 4.519693 3.333098 2.157121 5.017337 4.881196 15 H 3.590841 3.937921 2.218623 3.857806 3.343899 16 H 3.025162 2.226352 3.927079 4.775456 5.080711 17 H 4.264787 2.153653 3.467571 5.567086 5.815233 18 H 3.370260 2.215680 2.200293 2.628560 3.728975 19 H 2.354609 3.425871 3.387316 4.035466 3.658611 20 H 2.217411 3.003506 3.787287 2.271381 3.383614 21 H 1.089510 3.638251 4.336454 3.376841 3.384552 22 H 4.619588 1.125258 2.854018 5.126926 5.820263 23 H 3.622086 1.118955 3.436857 4.309612 5.198138 24 H 3.858589 3.427417 1.120543 2.915875 3.178168 25 H 4.803046 2.895554 1.125066 4.443452 4.800608 11 12 13 14 15 11 C 0.000000 12 O 1.218729 0.000000 13 O 3.404765 4.445491 0.000000 14 H 4.556412 4.848725 5.663136 0.000000 15 H 3.118652 3.290237 4.567348 1.817607 0.000000 16 H 4.184610 4.801391 5.777392 3.881820 4.244859 17 H 5.099684 5.607817 6.414246 2.791395 3.899645 18 H 4.086789 5.205352 2.814812 4.171098 4.026769 19 H 2.580982 2.766829 5.142346 2.922033 2.413106 20 H 3.375919 4.563817 2.938576 5.318334 4.812018 21 H 2.271641 2.937949 4.565012 4.773798 4.100800 22 H 5.565881 6.402620 5.635827 3.381582 4.433487 23 H 4.884609 5.878223 4.918327 4.426790 4.877822 24 H 3.727036 4.477552 3.077164 2.911664 2.327823 25 H 5.002059 5.680680 4.678513 2.135788 2.835240 16 17 18 19 20 16 H 0.000000 17 H 1.814178 0.000000 18 H 3.942743 4.211633 0.000000 19 H 2.436655 2.913129 4.271480 0.000000 20 H 3.537489 4.684558 2.158910 4.069820 0.000000 21 H 2.459468 3.972887 4.051248 2.208420 2.744568 22 H 2.901248 2.130414 2.926267 4.179750 4.056086 23 H 2.330604 2.843458 2.435702 4.025456 2.608345 24 H 4.789767 4.533460 2.407911 3.902843 3.945919 25 H 4.544793 3.656237 2.887898 4.202071 4.728894 21 22 23 24 25 21 H 0.000000 22 H 4.687345 0.000000 23 H 3.620243 1.816173 0.000000 24 H 4.686971 3.893841 4.238201 0.000000 25 H 5.344712 2.818627 3.912397 1.816060 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.366738 0.755338 1.477233 2 6 0 -2.356375 0.829649 -0.795976 3 6 0 -1.434054 -1.338026 0.084686 4 6 0 -1.408991 1.341124 0.162427 5 6 0 0.768524 -0.666872 -1.257889 6 6 0 0.775078 0.691862 -1.245791 7 6 0 -2.408882 -0.755276 -0.801559 8 6 0 -1.312198 -0.826374 1.426141 9 6 0 1.664311 -1.138692 -0.161281 10 8 0 2.206204 -0.010342 0.488091 11 6 0 1.680828 1.134899 -0.145810 12 8 0 2.037044 2.215410 0.291119 13 8 0 1.999231 -2.229848 0.265922 14 1 0 -2.313592 0.982572 2.041035 15 1 0 -0.502639 1.132739 2.080950 16 1 0 -2.148834 1.201523 -1.831101 17 1 0 -3.404831 1.133939 -0.523759 18 1 0 -0.765494 -2.137033 -0.254508 19 1 0 -0.699709 2.131391 -0.106957 20 1 0 0.296463 -1.351357 -1.962096 21 1 0 0.301094 1.393041 -1.931882 22 1 0 -3.452191 -0.994828 -0.454677 23 1 0 -2.299643 -1.124100 -1.852319 24 1 0 -0.374418 -1.186167 1.922864 25 1 0 -2.185044 -1.149274 2.058318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1518899 0.7181938 0.5892525 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2292661357 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.006364 -0.005322 -0.002811 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.695716665933E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9999 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 -0.000117698 0.000064902 0.000811308 2 6 -0.000113805 -0.000554525 0.000136770 3 6 0.000057341 0.000151502 -0.000707949 4 6 0.000117078 -0.000305329 -0.001001489 5 6 -0.000069813 0.000429617 -0.000295141 6 6 -0.000118657 -0.000051803 0.000264705 7 6 0.000041065 0.000654805 -0.000014456 8 6 0.000008882 0.000077097 0.000627046 9 6 0.000101317 0.000029192 0.000113131 10 8 0.000144936 -0.000200175 -0.000312568 11 6 -0.000044076 -0.000095217 0.000186012 12 8 -0.000045021 0.000108076 0.000025472 13 8 -0.000019369 -0.000056922 -0.000074769 14 1 -0.000002802 0.000054176 0.000090128 15 1 0.000051710 0.000042628 0.000038962 16 1 -0.000000117 0.000010038 -0.000013684 17 1 -0.000021782 -0.000039669 0.000028629 18 1 0.000040990 -0.000009609 0.000051961 19 1 0.000069469 -0.000102762 0.000009148 20 1 0.000035606 -0.000078223 -0.000061433 21 1 -0.000107346 -0.000131615 -0.000020705 22 1 0.000025685 0.000036257 -0.000046059 23 1 -0.000053328 0.000000277 0.000006448 24 1 -0.000000437 0.000027877 0.000097360 25 1 0.000020169 -0.000060595 0.000061172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001489 RMS 0.000236744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951218 RMS 0.000120921 Search for a saddle point. Step number 64 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 49 50 56 60 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03041 0.00022 0.00139 0.00223 0.00451 Eigenvalues --- 0.00902 0.01164 0.01333 0.01436 0.01788 Eigenvalues --- 0.02298 0.02518 0.02991 0.03392 0.03430 Eigenvalues --- 0.03646 0.03690 0.03807 0.03851 0.04012 Eigenvalues --- 0.04064 0.04173 0.04275 0.04434 0.04696 Eigenvalues --- 0.05097 0.05214 0.05491 0.06394 0.06607 Eigenvalues --- 0.06889 0.07192 0.07530 0.08554 0.08767 Eigenvalues --- 0.09465 0.09515 0.11591 0.11868 0.12786 Eigenvalues --- 0.14394 0.16793 0.16818 0.25187 0.28611 Eigenvalues --- 0.29163 0.34689 0.35044 0.36327 0.36700 Eigenvalues --- 0.37529 0.37701 0.37800 0.38074 0.38130 Eigenvalues --- 0.38344 0.38981 0.39410 0.40612 0.43273 Eigenvalues --- 0.43608 0.44952 0.45329 0.50771 0.51777 Eigenvalues --- 0.69513 0.94951 1.29247 1.31090 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D6 D54 1 0.59137 0.56608 0.15945 0.14246 0.14007 D63 A15 D27 D78 D9 1 -0.13569 -0.13535 -0.13386 0.12247 0.12182 RFO step: Lambda0=7.673065457D-08 Lambda=-1.02785246D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03701007 RMS(Int)= 0.00058085 Iteration 2 RMS(Cart)= 0.00075185 RMS(Int)= 0.00020594 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00020594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72124 0.00095 0.00000 0.00527 0.00538 2.72661 R2 2.99234 0.00020 0.00000 0.00219 0.00224 2.99458 R3 2.12629 0.00003 0.00000 -0.00058 -0.00058 2.12571 R4 2.11580 -0.00003 0.00000 0.00026 0.00026 2.11606 R5 2.72388 -0.00010 0.00000 -0.00310 -0.00309 2.72079 R6 2.99674 0.00061 0.00000 0.00796 0.00786 3.00459 R7 2.11518 0.00001 0.00000 -0.00051 -0.00051 2.11467 R8 2.12622 0.00000 0.00000 -0.00062 -0.00062 2.12560 R9 5.03686 0.00013 0.00000 0.00362 0.00345 5.04031 R10 2.72233 -0.00009 0.00000 -0.00173 -0.00181 2.72052 R11 2.72287 0.00083 0.00000 0.00413 0.00407 2.72694 R12 2.07047 -0.00005 0.00000 -0.00020 -0.00020 2.07027 R13 5.06178 0.00008 0.00000 0.00363 0.00383 5.06561 R14 2.07024 0.00002 0.00000 0.00028 0.00028 2.07052 R15 2.56777 0.00037 0.00000 0.00100 0.00105 2.56881 R16 2.82044 -0.00018 0.00000 -0.00061 -0.00060 2.81984 R17 2.05908 0.00002 0.00000 0.00006 0.00006 2.05914 R18 2.81983 0.00002 0.00000 -0.00015 -0.00015 2.81967 R19 2.05888 0.00007 0.00000 0.00048 0.00048 2.05936 R20 2.12643 0.00002 0.00000 -0.00067 -0.00067 2.12576 R21 2.11452 0.00000 0.00000 0.00002 0.00002 2.11454 R22 2.11752 0.00005 0.00000 -0.00094 -0.00094 2.11658 R23 2.12607 0.00003 0.00000 0.00004 0.00004 2.12611 R24 2.66479 -0.00003 0.00000 -0.00054 -0.00054 2.66425 R25 2.30306 -0.00007 0.00000 -0.00012 -0.00012 2.30294 R26 2.66540 -0.00020 0.00000 -0.00090 -0.00090 2.66450 R27 2.30306 -0.00006 0.00000 -0.00029 -0.00029 2.30277 A1 1.95831 -0.00006 0.00000 -0.00010 -0.00086 1.95745 A2 1.92907 0.00006 0.00000 0.00418 0.00442 1.93349 A3 1.95827 0.00007 0.00000 -0.00256 -0.00239 1.95588 A4 1.82026 -0.00003 0.00000 -0.00186 -0.00159 1.81866 A5 1.90447 -0.00001 0.00000 0.00222 0.00243 1.90691 A6 1.88725 -0.00004 0.00000 -0.00186 -0.00197 1.88528 A7 1.95924 0.00000 0.00000 -0.00026 -0.00083 1.95841 A8 1.95534 0.00000 0.00000 0.00243 0.00258 1.95792 A9 1.93438 -0.00002 0.00000 0.00014 0.00029 1.93467 A10 1.91233 0.00000 0.00000 -0.00484 -0.00470 1.90764 A11 1.81346 0.00003 0.00000 -0.00028 -0.00005 1.81341 A12 1.88249 0.00000 0.00000 0.00268 0.00259 1.88508 A13 1.71879 -0.00010 0.00000 -0.03368 -0.03371 1.68507 A14 1.88562 0.00008 0.00000 0.03921 0.03894 1.92456 A15 1.07406 0.00002 0.00000 0.00630 0.00678 1.08085 A16 2.07868 0.00003 0.00000 -0.00210 -0.00189 2.07679 A17 2.11467 -0.00005 0.00000 0.00162 0.00166 2.11633 A18 2.08929 0.00002 0.00000 0.00081 0.00050 2.08979 A19 2.07376 0.00003 0.00000 0.00271 0.00268 2.07645 A20 1.93638 0.00004 0.00000 -0.01003 -0.01030 1.92608 A21 2.09320 -0.00003 0.00000 -0.00497 -0.00506 2.08814 A22 1.67131 -0.00005 0.00000 0.01439 0.01441 1.68572 A23 2.11531 0.00000 0.00000 0.00201 0.00210 2.11742 A24 1.06748 0.00004 0.00000 -0.01166 -0.01152 1.05596 A25 1.82481 0.00002 0.00000 0.00299 0.00226 1.82707 A26 1.61709 -0.00003 0.00000 -0.02007 -0.01977 1.59732 A27 1.37897 0.00003 0.00000 0.01510 0.01541 1.39438 A28 1.88249 -0.00007 0.00000 -0.00031 -0.00033 1.88216 A29 2.26010 0.00001 0.00000 -0.00222 -0.00228 2.25781 A30 2.13683 0.00006 0.00000 0.00245 0.00255 2.13938 A31 1.81638 0.00002 0.00000 -0.00282 -0.00334 1.81304 A32 1.60622 0.00002 0.00000 0.01450 0.01471 1.62093 A33 1.39016 -0.00002 0.00000 -0.00398 -0.00374 1.38642 A34 1.88218 0.00003 0.00000 0.00056 0.00053 1.88272 A35 2.25988 0.00000 0.00000 -0.00040 -0.00039 2.25950 A36 2.13791 -0.00003 0.00000 -0.00071 -0.00071 2.13720 A37 1.96029 0.00003 0.00000 -0.00057 -0.00125 1.95904 A38 1.81562 0.00002 0.00000 -0.00235 -0.00206 1.81356 A39 1.90658 -0.00002 0.00000 -0.00070 -0.00055 1.90602 A40 1.93012 -0.00001 0.00000 0.00414 0.00428 1.93440 A41 1.95876 -0.00003 0.00000 -0.00078 -0.00056 1.95820 A42 1.88581 0.00000 0.00000 0.00019 0.00008 1.88589 A43 1.96257 -0.00004 0.00000 0.00041 -0.00050 1.96206 A44 1.91267 -0.00001 0.00000 -0.00392 -0.00373 1.90894 A45 1.81505 -0.00004 0.00000 0.00034 0.00074 1.81580 A46 1.94922 0.00005 0.00000 0.00418 0.00452 1.95374 A47 1.93436 0.00006 0.00000 -0.00202 -0.00186 1.93250 A48 1.88393 -0.00003 0.00000 0.00067 0.00053 1.88446 A49 1.89235 -0.00006 0.00000 -0.00060 -0.00060 1.89175 A50 2.35396 0.00000 0.00000 0.00027 0.00027 2.35422 A51 2.03687 0.00006 0.00000 0.00036 0.00035 2.03722 A52 1.87507 0.00025 0.00000 0.00160 0.00159 1.87666 A53 1.89264 -0.00015 0.00000 -0.00124 -0.00124 1.89140 A54 2.35312 0.00020 0.00000 0.00191 0.00191 2.35503 A55 2.03742 -0.00004 0.00000 -0.00067 -0.00067 2.03675 D1 0.84993 0.00000 0.00000 -0.03205 -0.03207 0.81786 D2 -1.06060 0.00002 0.00000 -0.04503 -0.04482 -1.10542 D3 -2.24640 -0.00004 0.00000 -0.02584 -0.02577 -2.27217 D4 -1.17375 0.00003 0.00000 -0.03233 -0.03237 -1.20612 D5 -3.08428 0.00005 0.00000 -0.04531 -0.04512 -3.12940 D6 2.01311 -0.00001 0.00000 -0.02613 -0.02607 1.98704 D7 3.00146 -0.00001 0.00000 -0.03114 -0.03131 2.97015 D8 1.09094 0.00001 0.00000 -0.04412 -0.04406 1.04688 D9 -0.09486 -0.00004 0.00000 -0.02494 -0.02501 -0.11988 D10 -0.08835 0.00001 0.00000 0.06479 0.06470 -0.02365 D11 2.09055 0.00004 0.00000 0.06759 0.06740 2.15795 D12 -2.18215 -0.00001 0.00000 0.06679 0.06673 -2.11542 D13 2.00008 0.00004 0.00000 0.06861 0.06857 2.06865 D14 -2.10420 0.00007 0.00000 0.07141 0.07127 -2.03293 D15 -0.09372 0.00002 0.00000 0.07061 0.07061 -0.02312 D16 -2.26981 -0.00002 0.00000 0.06653 0.06659 -2.20323 D17 -0.09091 0.00000 0.00000 0.06932 0.06929 -0.02162 D18 1.91957 -0.00005 0.00000 0.06853 0.06862 1.98819 D19 -0.76501 -0.00002 0.00000 -0.03101 -0.03097 -0.79598 D20 1.29007 0.00001 0.00000 -0.03234 -0.03257 1.25750 D21 2.33071 0.00002 0.00000 -0.03748 -0.03756 2.29315 D22 -2.92540 -0.00001 0.00000 -0.02626 -0.02609 -2.95150 D23 -0.87032 0.00001 0.00000 -0.02760 -0.02770 -0.89801 D24 0.17032 0.00002 0.00000 -0.03273 -0.03269 0.13763 D25 1.25417 0.00000 0.00000 -0.03143 -0.03136 1.22281 D26 -2.97393 0.00003 0.00000 -0.03276 -0.03297 -3.00690 D27 -1.93329 0.00004 0.00000 -0.03790 -0.03796 -1.97125 D28 -0.07004 0.00000 0.00000 0.05279 0.05283 -0.01721 D29 2.01784 0.00002 0.00000 0.05602 0.05604 2.07388 D30 -2.25511 0.00002 0.00000 0.05474 0.05486 -2.20025 D31 2.11416 -0.00001 0.00000 0.05213 0.05206 2.16622 D32 -2.08115 0.00001 0.00000 0.05535 0.05528 -2.02587 D33 -0.07092 0.00002 0.00000 0.05408 0.05409 -0.01682 D34 -2.16116 0.00001 0.00000 0.05294 0.05294 -2.10821 D35 -0.07328 0.00003 0.00000 0.05616 0.05616 -0.01712 D36 1.93695 0.00003 0.00000 0.05489 0.05498 1.99193 D37 1.10168 0.00007 0.00000 0.05740 0.05726 1.15894 D38 3.00794 0.00000 0.00000 0.05165 0.05150 3.05944 D39 -1.13651 0.00006 0.00000 0.05714 0.05684 -1.07967 D40 -1.07036 0.00006 0.00000 0.06066 0.06115 -1.00921 D41 0.83590 -0.00002 0.00000 0.05492 0.05539 0.89129 D42 2.97464 0.00004 0.00000 0.06041 0.06073 3.03537 D43 -3.07054 0.00007 0.00000 0.07658 0.07651 -2.99403 D44 -1.16428 -0.00001 0.00000 0.07083 0.07076 -1.09352 D45 0.97446 0.00005 0.00000 0.07632 0.07609 1.05055 D46 -1.19802 -0.00001 0.00000 -0.04432 -0.04407 -1.24209 D47 3.06537 -0.00005 0.00000 -0.04369 -0.04346 3.02191 D48 0.95817 -0.00003 0.00000 -0.04629 -0.04618 0.91199 D49 0.82979 0.00004 0.00000 -0.02054 -0.02054 0.80925 D50 -1.19001 0.00000 0.00000 -0.01990 -0.01993 -1.20994 D51 2.98598 0.00002 0.00000 -0.02250 -0.02265 2.96333 D52 -2.27622 0.00001 0.00000 -0.03108 -0.03096 -2.30717 D53 1.98717 -0.00002 0.00000 -0.03044 -0.03035 1.95682 D54 -0.12003 0.00000 0.00000 -0.03304 -0.03306 -0.15309 D55 1.19193 -0.00005 0.00000 -0.05830 -0.05863 1.13330 D56 -0.96676 -0.00004 0.00000 -0.05663 -0.05676 -1.02352 D57 -3.06804 -0.00008 0.00000 -0.05891 -0.05921 -3.12725 D58 -0.74576 0.00000 0.00000 -0.04244 -0.04248 -0.78825 D59 -2.90446 0.00001 0.00000 -0.04077 -0.04061 -2.94507 D60 1.27745 -0.00003 0.00000 -0.04306 -0.04306 1.23439 D61 2.36077 0.00002 0.00000 -0.03204 -0.03220 2.32857 D62 0.20208 0.00003 0.00000 -0.03037 -0.03034 0.17174 D63 -1.89920 -0.00001 0.00000 -0.03265 -0.03278 -1.93198 D64 1.00529 0.00010 0.00000 0.05278 0.05255 1.05784 D65 -0.89645 0.00006 0.00000 0.04854 0.04834 -0.84811 D66 -3.03763 0.00009 0.00000 0.05178 0.05164 -2.98599 D67 -1.15671 0.00007 0.00000 0.04589 0.04586 -1.11085 D68 -3.05845 0.00003 0.00000 0.04164 0.04166 -3.01680 D69 1.08356 0.00007 0.00000 0.04488 0.04495 1.12851 D70 2.98666 0.00005 0.00000 0.04932 0.04933 3.03599 D71 1.08492 0.00001 0.00000 0.04507 0.04513 1.13004 D72 -1.05626 0.00005 0.00000 0.04831 0.04842 -1.00784 D73 0.02012 -0.00008 0.00000 -0.04400 -0.04394 -0.02382 D74 1.71023 -0.00004 0.00000 -0.02903 -0.02893 1.68130 D75 -1.51718 -0.00007 0.00000 -0.03638 -0.03622 -1.55340 D76 -1.68496 -0.00003 0.00000 -0.02303 -0.02303 -1.70799 D77 0.00515 0.00001 0.00000 -0.00805 -0.00802 -0.00287 D78 3.06092 -0.00003 0.00000 -0.01541 -0.01531 3.04561 D79 1.54963 -0.00002 0.00000 -0.02221 -0.02236 1.52728 D80 -3.04344 0.00002 0.00000 -0.00723 -0.00735 -3.05079 D81 0.01233 -0.00001 0.00000 -0.01459 -0.01464 -0.00231 D82 -1.86240 -0.00002 0.00000 0.00781 0.00831 -1.85409 D83 1.27322 0.00003 0.00000 0.01347 0.01389 1.28711 D84 -0.00862 -0.00002 0.00000 0.00394 0.00382 -0.00479 D85 3.12700 0.00003 0.00000 0.00959 0.00940 3.13641 D86 3.04797 -0.00004 0.00000 0.00290 0.00291 3.05088 D87 -0.09960 0.00002 0.00000 0.00856 0.00849 -0.09111 D88 1.84098 0.00004 0.00000 0.01172 0.01132 1.85230 D89 -1.29940 0.00001 0.00000 0.01089 0.01057 -1.28883 D90 -0.00007 0.00001 0.00000 0.00964 0.00970 0.00963 D91 -3.14044 -0.00003 0.00000 0.00882 0.00894 -3.13150 D92 -3.06314 0.00004 0.00000 0.01636 0.01635 -3.04679 D93 0.07967 0.00000 0.00000 0.01554 0.01560 0.09526 D94 0.00842 0.00003 0.00000 0.00218 0.00233 0.01075 D95 -3.12843 -0.00002 0.00000 -0.00230 -0.00210 -3.13053 D96 -0.00533 -0.00002 0.00000 -0.00701 -0.00714 -0.01247 D97 3.13530 0.00001 0.00000 -0.00636 -0.00654 3.12876 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.148630 0.001800 NO RMS Displacement 0.036990 0.001200 NO Predicted change in Energy=-6.017192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270534 -0.502139 2.252202 2 6 0 3.243741 -0.930427 0.007934 3 6 0 2.476708 1.390827 0.605442 4 6 0 2.267443 -1.248314 1.017267 5 6 0 0.237082 0.704249 -0.669989 6 6 0 0.105027 -0.629141 -0.440889 7 6 0 3.377326 0.636453 -0.226637 8 6 0 2.375740 1.059800 2.006363 9 6 0 -0.601542 1.425447 0.331623 10 8 0 -1.234996 0.469726 1.152011 11 6 0 -0.819106 -0.805458 0.717245 12 8 0 -1.261147 -1.763069 1.327577 13 8 0 -0.837120 2.596646 0.572329 14 1 0 3.181947 -0.747178 2.864276 15 1 0 1.366053 -0.717700 2.876163 16 1 0 3.022261 -1.432817 -0.967151 17 1 0 4.273584 -1.243563 0.334405 18 1 0 1.854166 2.190793 0.189865 19 1 0 1.497092 -2.008216 0.845220 20 1 0 0.764396 1.218620 -1.472920 21 1 0 0.495719 -1.471830 -1.010823 22 1 0 4.447765 0.859186 0.037868 23 1 0 3.235202 0.859342 -1.313931 24 1 0 1.508491 1.572246 2.496034 25 1 0 3.311107 1.359988 2.554811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483405 0.000000 3 C 2.517468 2.516660 0.000000 4 C 1.442862 1.439779 2.679264 0.000000 5 C 3.758923 3.488803 2.667216 3.283550 0.000000 6 C 3.458076 3.184924 3.286328 2.680603 1.359358 7 C 2.943810 1.589963 1.439635 2.516244 3.172112 8 C 1.584663 2.950958 1.443035 2.513450 3.444290 9 C 3.956392 4.521186 3.090599 3.981229 1.492194 10 O 3.800485 4.829951 3.863148 3.903446 2.354081 11 C 3.463231 4.126193 3.962141 3.132558 2.306332 12 O 3.862337 4.767470 4.943693 3.579415 3.510359 13 O 4.699144 5.423303 3.526550 4.961854 2.505680 14 H 1.124879 2.862881 3.189163 2.121061 4.823889 15 H 1.119768 3.434779 3.291750 2.132967 3.983931 16 H 3.434455 1.119035 3.277750 2.131127 3.523149 17 H 2.870516 1.124817 3.200349 2.119180 4.593052 18 H 3.417379 3.421409 1.095541 3.561299 2.358840 19 H 2.201381 2.216633 3.545509 1.095669 3.352752 20 H 4.371041 3.599790 2.698381 3.813915 1.089650 21 H 3.838958 2.980370 3.838155 2.702242 2.217742 22 H 3.390695 2.157147 2.118926 3.186625 4.272577 23 H 3.937196 2.225010 2.131146 3.288351 3.070413 24 H 2.223339 3.932570 2.131829 3.273884 3.520454 25 H 2.154502 3.425949 2.120663 3.202580 4.503217 6 7 8 9 10 6 C 0.000000 7 C 3.515050 0.000000 8 C 3.741350 2.483684 0.000000 9 C 2.305938 4.094577 3.435500 0.000000 10 O 2.353827 4.816844 3.757062 1.409860 0.000000 11 C 1.492107 4.536525 3.917659 2.274418 1.409993 12 O 2.505932 5.448736 4.653632 3.404944 2.239840 13 O 3.509979 4.716171 3.839377 1.218664 2.240117 14 H 4.517243 3.392101 2.156654 5.044742 4.891022 15 H 3.549769 3.937806 2.221605 3.865126 3.338883 16 H 3.071335 2.226277 3.933562 4.794626 5.121987 17 H 4.284327 2.156966 3.420926 5.557920 5.826516 18 H 3.377776 2.215732 2.202464 2.576112 3.664795 19 H 2.343878 3.417372 3.396027 4.056857 3.701164 20 H 2.216772 2.952888 3.837586 2.272650 3.383589 21 H 1.089765 3.655607 4.364291 3.376441 3.382730 22 H 4.615592 1.124905 2.865049 5.089444 5.804030 23 H 3.574322 1.118967 3.435579 4.212947 5.120091 24 H 3.929545 3.432374 1.120044 3.026295 3.247871 25 H 4.817655 2.874776 1.125087 4.500631 4.840193 11 12 13 14 15 11 C 0.000000 12 O 1.218575 0.000000 13 O 3.405236 4.444920 0.000000 14 H 4.541097 4.809840 5.708510 0.000000 15 H 3.073035 3.223832 4.598534 1.816172 0.000000 16 H 4.241093 4.870567 5.788039 3.895565 4.245642 17 H 5.125816 5.647081 6.397117 2.799699 3.897538 18 H 4.049943 5.160678 2.748457 4.188933 3.989209 19 H 2.613001 2.810809 5.169890 2.916426 2.409840 20 H 3.376565 4.564656 2.940553 5.340430 4.798526 21 H 2.271351 2.939305 4.564573 4.770464 4.053992 22 H 5.565296 6.413364 5.588777 3.488736 4.476543 23 H 4.830594 5.837102 4.812485 4.476735 4.851563 24 H 3.772965 4.490045 3.201863 2.883710 2.325648 25 H 5.012431 5.671428 4.761024 2.133682 2.864139 16 17 18 19 20 16 H 0.000000 17 H 1.815399 0.000000 18 H 3.979156 4.203484 0.000000 19 H 2.437603 2.924814 4.264818 0.000000 20 H 3.519073 4.652222 2.213046 4.040184 0.000000 21 H 2.527220 4.016715 4.086788 2.176086 2.743035 22 H 2.880174 2.130686 2.919424 4.192884 3.997359 23 H 2.328002 2.866610 2.437504 3.988213 2.501847 24 H 4.828618 4.499684 2.412573 3.942717 4.053557 25 H 4.504154 3.554580 2.899291 4.190245 4.767425 21 22 23 24 25 21 H 0.000000 22 H 4.706596 0.000000 23 H 3.609847 1.815948 0.000000 24 H 4.752909 3.897482 4.243300 0.000000 25 H 5.353442 2.806741 3.901739 1.816022 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.378892 0.822358 1.442744 2 6 0 -2.373614 0.770363 -0.832146 3 6 0 -1.403799 -1.335627 0.146549 4 6 0 -1.435902 1.343010 0.098303 5 6 0 0.772180 -0.679357 -1.249325 6 6 0 0.782056 0.679960 -1.253237 7 6 0 -2.363916 -0.819103 -0.793625 8 6 0 -1.341311 -0.761641 1.469042 9 6 0 1.666572 -1.139843 -0.147208 10 8 0 2.206404 -0.004628 0.491204 11 6 0 1.679717 1.134533 -0.151442 12 8 0 2.029980 2.218390 0.281565 13 8 0 2.005440 -2.226457 0.288200 14 1 0 -2.312263 1.085763 2.012647 15 1 0 -0.501216 1.222101 2.011753 16 1 0 -2.192657 1.116012 -1.880964 17 1 0 -3.429401 1.040973 -0.554124 18 1 0 -0.709201 -2.135746 -0.131933 19 1 0 -0.736256 2.128292 -0.208811 20 1 0 0.298133 -1.369036 -1.947149 21 1 0 0.320274 1.373898 -1.955231 22 1 0 -3.411425 -1.088499 -0.484493 23 1 0 -2.195899 -1.211385 -1.828020 24 1 0 -0.434248 -1.102505 2.030778 25 1 0 -2.248976 -1.046213 2.069860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1487106 0.7172933 0.5893934 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0385963709 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.013077 0.002504 -0.002572 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.696684044590E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9999 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 0.000001537 -0.000101752 -0.001438745 2 6 0.000018600 0.000395915 -0.000117938 3 6 0.000464855 0.000301437 0.001667509 4 6 -0.000194616 0.000614926 0.001648894 5 6 -0.000175801 -0.000533279 -0.000161657 6 6 -0.000043874 0.000286648 -0.000361937 7 6 -0.000143279 -0.000696643 -0.000097359 8 6 -0.000005183 -0.000208435 -0.001089123 9 6 -0.000074137 -0.000134165 -0.000165060 10 8 -0.000174276 0.000180752 0.000526204 11 6 -0.000042029 0.000168999 -0.000334022 12 8 0.000008910 -0.000199944 0.000048895 13 8 -0.000026596 0.000154234 0.000030008 14 1 0.000013262 -0.000108066 -0.000160229 15 1 0.000033212 -0.000020286 -0.000106811 16 1 -0.000015809 -0.000031185 0.000027723 17 1 0.000042999 0.000057963 0.000031076 18 1 -0.000332558 -0.000291912 -0.000137152 19 1 0.000301811 -0.000121341 0.000069054 20 1 0.000127551 0.000203664 0.000236232 21 1 0.000092496 0.000082479 0.000122537 22 1 0.000000492 -0.000115901 0.000078990 23 1 0.000073815 0.000109444 -0.000027841 24 1 0.000042906 0.000004523 -0.000148706 25 1 0.000005712 0.000001926 -0.000140540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667509 RMS 0.000399751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001640130 RMS 0.000192277 Search for a saddle point. Step number 65 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 50 54 55 56 61 62 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03055 0.00011 0.00162 0.00253 0.00407 Eigenvalues --- 0.00877 0.01167 0.01309 0.01384 0.01788 Eigenvalues --- 0.02294 0.02507 0.02996 0.03391 0.03421 Eigenvalues --- 0.03634 0.03690 0.03806 0.03854 0.04014 Eigenvalues --- 0.04066 0.04169 0.04272 0.04438 0.04686 Eigenvalues --- 0.05095 0.05203 0.05485 0.06363 0.06584 Eigenvalues --- 0.06872 0.07192 0.07531 0.08551 0.08782 Eigenvalues --- 0.09453 0.09486 0.11585 0.11888 0.12802 Eigenvalues --- 0.14418 0.16818 0.16860 0.25208 0.28620 Eigenvalues --- 0.29176 0.34719 0.35077 0.36412 0.36727 Eigenvalues --- 0.37531 0.37701 0.37800 0.38074 0.38132 Eigenvalues --- 0.38344 0.38985 0.39418 0.40630 0.43293 Eigenvalues --- 0.43628 0.44994 0.45352 0.50783 0.51902 Eigenvalues --- 0.69500 0.94846 1.29248 1.31092 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D53 D27 1 -0.59375 -0.55817 -0.14944 -0.14794 0.14749 D63 A15 D54 D9 D24 1 0.13276 0.13205 -0.12941 -0.12823 0.12735 RFO step: Lambda0=3.934655550D-06 Lambda=-4.94617539D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01545932 RMS(Int)= 0.00008625 Iteration 2 RMS(Cart)= 0.00012093 RMS(Int)= 0.00003037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 -0.00164 0.00000 -0.00388 -0.00386 2.72275 R2 2.99458 -0.00030 0.00000 -0.00047 -0.00045 2.99413 R3 2.12571 -0.00005 0.00000 0.00024 0.00024 2.12595 R4 2.11606 -0.00008 0.00000 0.00025 0.00025 2.11630 R5 2.72079 -0.00002 0.00000 0.00174 0.00174 2.72253 R6 3.00459 -0.00054 0.00000 -0.00432 -0.00433 3.00026 R7 2.11467 -0.00001 0.00000 0.00012 0.00012 2.11479 R8 2.12560 0.00003 0.00000 0.00037 0.00037 2.12597 R9 5.04031 0.00005 0.00000 -0.00247 -0.00249 5.03782 R10 2.72052 0.00013 0.00000 0.00190 0.00190 2.72241 R11 2.72694 -0.00146 0.00000 -0.00307 -0.00308 2.72387 R12 2.07027 0.00003 0.00000 0.00009 0.00009 2.07036 R13 5.06561 0.00026 0.00000 -0.00639 -0.00638 5.05923 R14 2.07052 -0.00014 0.00000 -0.00021 -0.00021 2.07031 R15 2.56881 -0.00032 0.00000 -0.00054 -0.00054 2.56827 R16 2.81984 0.00022 0.00000 0.00033 0.00033 2.82017 R17 2.05914 -0.00002 0.00000 0.00001 0.00001 2.05915 R18 2.81967 0.00007 0.00000 0.00022 0.00022 2.81990 R19 2.05936 -0.00009 0.00000 -0.00029 -0.00029 2.05907 R20 2.12576 0.00000 0.00000 0.00030 0.00030 2.12606 R21 2.11454 0.00004 0.00000 0.00016 0.00016 2.11470 R22 2.11658 -0.00010 0.00000 0.00006 0.00006 2.11664 R23 2.12611 -0.00006 0.00000 -0.00007 -0.00007 2.12604 R24 2.66425 0.00012 0.00000 0.00039 0.00040 2.66464 R25 2.30294 0.00016 0.00000 0.00007 0.00007 2.30301 R26 2.66450 0.00020 0.00000 0.00035 0.00035 2.66485 R27 2.30277 0.00018 0.00000 0.00022 0.00022 2.30299 A1 1.95745 0.00021 0.00000 0.00207 0.00206 1.95951 A2 1.93349 -0.00017 0.00000 -0.00162 -0.00161 1.93188 A3 1.95588 -0.00009 0.00000 -0.00059 -0.00059 1.95530 A4 1.81866 0.00001 0.00000 -0.00089 -0.00087 1.81779 A5 1.90691 -0.00003 0.00000 0.00010 0.00009 1.90700 A6 1.88528 0.00008 0.00000 0.00089 0.00089 1.88617 A7 1.95841 -0.00003 0.00000 0.00093 0.00091 1.95932 A8 1.95792 -0.00003 0.00000 -0.00101 -0.00101 1.95691 A9 1.93467 0.00003 0.00000 -0.00117 -0.00116 1.93351 A10 1.90764 0.00008 0.00000 0.00109 0.00108 1.90871 A11 1.81341 -0.00007 0.00000 0.00057 0.00059 1.81401 A12 1.88508 0.00001 0.00000 -0.00031 -0.00032 1.88476 A13 1.68507 0.00007 0.00000 0.01024 0.01022 1.69530 A14 1.92456 -0.00003 0.00000 -0.01131 -0.01135 1.91321 A15 1.08085 -0.00014 0.00000 -0.00542 -0.00535 1.07549 A16 2.07679 -0.00009 0.00000 -0.00015 -0.00011 2.07668 A17 2.11633 0.00003 0.00000 -0.00045 -0.00045 2.11588 A18 2.08979 0.00005 0.00000 0.00046 0.00039 2.09018 A19 2.07645 -0.00007 0.00000 -0.00086 -0.00084 2.07561 A20 1.92608 -0.00007 0.00000 -0.00441 -0.00445 1.92163 A21 2.08814 0.00011 0.00000 0.00237 0.00237 2.09051 A22 1.68572 0.00004 0.00000 0.00232 0.00230 1.68802 A23 2.11742 -0.00003 0.00000 -0.00122 -0.00126 2.11615 A24 1.05596 0.00009 0.00000 0.00732 0.00737 1.06334 A25 1.82707 -0.00005 0.00000 -0.00104 -0.00118 1.82589 A26 1.59732 0.00010 0.00000 0.00926 0.00932 1.60664 A27 1.39438 -0.00011 0.00000 -0.00744 -0.00738 1.38700 A28 1.88216 0.00000 0.00000 0.00022 0.00021 1.88237 A29 2.25781 0.00011 0.00000 0.00120 0.00119 2.25901 A30 2.13938 -0.00011 0.00000 -0.00137 -0.00135 2.13803 A31 1.81304 -0.00005 0.00000 0.00245 0.00232 1.81536 A32 1.62093 0.00007 0.00000 -0.01012 -0.01007 1.61086 A33 1.38642 -0.00004 0.00000 0.00450 0.00456 1.39099 A34 1.88272 -0.00003 0.00000 -0.00043 -0.00042 1.88229 A35 2.25950 0.00006 0.00000 -0.00002 -0.00003 2.25946 A36 2.13720 -0.00003 0.00000 0.00064 0.00065 2.13785 A37 1.95904 -0.00007 0.00000 0.00093 0.00091 1.95995 A38 1.81356 -0.00008 0.00000 0.00048 0.00051 1.81407 A39 1.90602 0.00011 0.00000 0.00157 0.00155 1.90758 A40 1.93440 0.00003 0.00000 -0.00138 -0.00138 1.93301 A41 1.95820 0.00001 0.00000 -0.00075 -0.00074 1.95746 A42 1.88589 -0.00001 0.00000 -0.00078 -0.00079 1.88510 A43 1.96206 0.00009 0.00000 -0.00013 -0.00017 1.96189 A44 1.90894 0.00001 0.00000 0.00004 0.00003 1.90897 A45 1.81580 0.00004 0.00000 0.00018 0.00021 1.81601 A46 1.95374 -0.00008 0.00000 -0.00097 -0.00095 1.95279 A47 1.93250 -0.00010 0.00000 0.00019 0.00019 1.93269 A48 1.88446 0.00006 0.00000 0.00083 0.00082 1.88528 A49 1.89175 0.00016 0.00000 0.00039 0.00040 1.89214 A50 2.35422 -0.00008 0.00000 -0.00006 -0.00006 2.35416 A51 2.03722 -0.00007 0.00000 -0.00033 -0.00033 2.03689 A52 1.87666 -0.00035 0.00000 -0.00099 -0.00099 1.87567 A53 1.89140 0.00022 0.00000 0.00085 0.00085 1.89225 A54 2.35503 -0.00022 0.00000 -0.00141 -0.00141 2.35362 A55 2.03675 0.00000 0.00000 0.00056 0.00056 2.03732 D1 0.81786 -0.00001 0.00000 -0.00448 -0.00446 0.81340 D2 -1.10542 0.00003 0.00000 -0.00376 -0.00371 -1.10912 D3 -2.27217 -0.00006 0.00000 -0.01061 -0.01059 -2.28276 D4 -1.20612 -0.00005 0.00000 -0.00362 -0.00363 -1.20975 D5 -3.12940 -0.00001 0.00000 -0.00290 -0.00287 -3.13227 D6 1.98704 -0.00010 0.00000 -0.00976 -0.00976 1.97728 D7 2.97015 0.00003 0.00000 -0.00323 -0.00324 2.96691 D8 1.04688 0.00007 0.00000 -0.00251 -0.00248 1.04439 D9 -0.11988 -0.00002 0.00000 -0.00936 -0.00937 -0.12925 D10 -0.02365 0.00001 0.00000 0.00442 0.00442 -0.01924 D11 2.15795 -0.00002 0.00000 0.00310 0.00308 2.16103 D12 -2.11542 0.00007 0.00000 0.00416 0.00415 -2.11128 D13 2.06865 -0.00007 0.00000 0.00301 0.00302 2.07168 D14 -2.03293 -0.00011 0.00000 0.00169 0.00169 -2.03124 D15 -0.02312 -0.00002 0.00000 0.00275 0.00275 -0.02036 D16 -2.20323 0.00001 0.00000 0.00364 0.00365 -2.19958 D17 -0.02162 -0.00003 0.00000 0.00231 0.00231 -0.01931 D18 1.98819 0.00007 0.00000 0.00337 0.00338 1.99156 D19 -0.79598 0.00008 0.00000 -0.00011 -0.00012 -0.79610 D20 1.25750 -0.00001 0.00000 -0.00424 -0.00431 1.25319 D21 2.29315 0.00014 0.00000 0.00624 0.00622 2.29937 D22 -2.95150 0.00001 0.00000 -0.00148 -0.00147 -2.95296 D23 -0.89801 -0.00007 0.00000 -0.00562 -0.00566 -0.90367 D24 0.13763 0.00007 0.00000 0.00487 0.00487 0.14250 D25 1.22281 -0.00001 0.00000 0.00043 0.00044 1.22325 D26 -3.00690 -0.00009 0.00000 -0.00371 -0.00375 -3.01064 D27 -1.97125 0.00005 0.00000 0.00678 0.00678 -1.96447 D28 -0.01721 0.00003 0.00000 0.00454 0.00455 -0.01266 D29 2.07388 -0.00002 0.00000 0.00366 0.00367 2.07755 D30 -2.20025 -0.00002 0.00000 0.00368 0.00370 -2.19655 D31 2.16622 0.00003 0.00000 0.00471 0.00469 2.17091 D32 -2.02587 -0.00002 0.00000 0.00382 0.00382 -2.02205 D33 -0.01682 -0.00001 0.00000 0.00385 0.00385 -0.01297 D34 -2.10821 0.00005 0.00000 0.00511 0.00510 -2.10311 D35 -0.01712 0.00000 0.00000 0.00423 0.00423 -0.01289 D36 1.99193 0.00000 0.00000 0.00425 0.00426 1.99619 D37 1.15894 -0.00001 0.00000 -0.02740 -0.02739 1.13155 D38 3.05944 0.00002 0.00000 -0.02465 -0.02464 3.03480 D39 -1.07967 -0.00011 0.00000 -0.02723 -0.02725 -1.10693 D40 -1.00921 0.00006 0.00000 -0.02819 -0.02814 -1.03735 D41 0.89129 0.00009 0.00000 -0.02544 -0.02539 0.86591 D42 3.03537 -0.00003 0.00000 -0.02802 -0.02800 3.00736 D43 -2.99403 0.00001 0.00000 -0.03256 -0.03257 -3.02660 D44 -1.09352 0.00004 0.00000 -0.02981 -0.02982 -1.12335 D45 1.05055 -0.00008 0.00000 -0.03239 -0.03244 1.01811 D46 -1.24209 -0.00009 0.00000 0.00279 0.00286 -1.23923 D47 3.02191 0.00003 0.00000 0.00251 0.00255 3.02446 D48 0.91199 0.00002 0.00000 0.00500 0.00504 0.91703 D49 0.80925 -0.00012 0.00000 -0.00403 -0.00400 0.80525 D50 -1.20994 0.00001 0.00000 -0.00431 -0.00432 -1.21426 D51 2.96333 -0.00001 0.00000 -0.00182 -0.00183 2.96150 D52 -2.30717 0.00004 0.00000 0.00268 0.00271 -2.30446 D53 1.95682 0.00016 0.00000 0.00239 0.00240 1.95922 D54 -0.15309 0.00014 0.00000 0.00489 0.00489 -0.14820 D55 1.13330 0.00003 0.00000 0.00430 0.00425 1.13755 D56 -1.02352 0.00002 0.00000 0.00509 0.00506 -1.01846 D57 -3.12725 0.00007 0.00000 0.00456 0.00453 -3.12272 D58 -0.78825 0.00001 0.00000 -0.00061 -0.00062 -0.78887 D59 -2.94507 0.00000 0.00000 0.00018 0.00019 -2.94488 D60 1.23439 0.00005 0.00000 -0.00035 -0.00035 1.23405 D61 2.32857 -0.00014 0.00000 -0.00723 -0.00725 2.32132 D62 0.17174 -0.00015 0.00000 -0.00644 -0.00644 0.16530 D63 -1.93198 -0.00010 0.00000 -0.00697 -0.00697 -1.93896 D64 1.05784 -0.00018 0.00000 -0.02241 -0.02242 1.03542 D65 -0.84811 -0.00017 0.00000 -0.01949 -0.01949 -0.86760 D66 -2.98599 -0.00013 0.00000 -0.02178 -0.02177 -3.00776 D67 -1.11085 -0.00010 0.00000 -0.02093 -0.02094 -1.13178 D68 -3.01680 -0.00008 0.00000 -0.01800 -0.01800 -3.03480 D69 1.12851 -0.00004 0.00000 -0.02030 -0.02028 1.10822 D70 3.03599 -0.00002 0.00000 -0.01649 -0.01651 3.01948 D71 1.13004 0.00000 0.00000 -0.01356 -0.01357 1.11647 D72 -1.00784 0.00004 0.00000 -0.01586 -0.01585 -1.02370 D73 -0.02382 0.00005 0.00000 0.02287 0.02289 -0.00093 D74 1.68130 0.00010 0.00000 0.01258 0.01260 1.69390 D75 -1.55340 0.00013 0.00000 0.01497 0.01501 -1.53839 D76 -1.70799 -0.00005 0.00000 0.01305 0.01305 -1.69494 D77 -0.00287 0.00000 0.00000 0.00277 0.00277 -0.00010 D78 3.04561 0.00003 0.00000 0.00515 0.00517 3.05079 D79 1.52728 -0.00011 0.00000 0.01253 0.01250 1.53977 D80 -3.05079 -0.00006 0.00000 0.00224 0.00221 -3.04858 D81 -0.00231 -0.00003 0.00000 0.00462 0.00462 0.00231 D82 -1.85409 0.00004 0.00000 -0.00279 -0.00270 -1.85678 D83 1.28711 -0.00002 0.00000 -0.00406 -0.00398 1.28313 D84 -0.00479 0.00003 0.00000 -0.00069 -0.00071 -0.00550 D85 3.13641 -0.00003 0.00000 -0.00196 -0.00199 3.13441 D86 3.05088 0.00010 0.00000 -0.00005 -0.00005 3.05083 D87 -0.09111 0.00004 0.00000 -0.00131 -0.00133 -0.09244 D88 1.85230 -0.00007 0.00000 -0.00496 -0.00505 1.84725 D89 -1.28883 0.00001 0.00000 -0.00463 -0.00470 -1.29352 D90 0.00963 -0.00004 0.00000 -0.00397 -0.00395 0.00567 D91 -3.13150 0.00004 0.00000 -0.00363 -0.00360 -3.13510 D92 -3.04679 -0.00007 0.00000 -0.00611 -0.00611 -3.05291 D93 0.09526 0.00000 0.00000 -0.00578 -0.00576 0.08950 D94 0.01075 -0.00005 0.00000 -0.00182 -0.00179 0.00896 D95 -3.13053 0.00000 0.00000 -0.00081 -0.00077 -3.13130 D96 -0.01247 0.00005 0.00000 0.00347 0.00344 -0.00902 D97 3.12876 0.00000 0.00000 0.00320 0.00316 3.13192 Item Value Threshold Converged? Maximum Force 0.001640 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.079332 0.001800 NO RMS Displacement 0.015451 0.001200 NO Predicted change in Energy=-2.312427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.258143 -0.490924 2.247385 2 6 0 3.244501 -0.936620 0.014025 3 6 0 2.485815 1.391446 0.593882 4 6 0 2.259954 -1.244943 1.019620 5 6 0 0.231572 0.715995 -0.658786 6 6 0 0.108668 -0.620780 -0.446650 7 6 0 3.385156 0.625722 -0.230918 8 6 0 2.376591 1.068687 1.994437 9 6 0 -0.606453 1.419252 0.356253 10 8 0 -1.231349 0.449481 1.167021 11 6 0 -0.811913 -0.817369 0.711200 12 8 0 -1.248264 -1.786535 1.307458 13 8 0 -0.846339 2.585913 0.614310 14 1 0 3.163718 -0.738599 2.867242 15 1 0 1.347234 -0.696834 2.865462 16 1 0 3.027805 -1.446568 -0.958280 17 1 0 4.270806 -1.251598 0.350389 18 1 0 1.866490 2.189535 0.169848 19 1 0 1.492605 -2.007943 0.848575 20 1 0 0.751885 1.245187 -1.456647 21 1 0 0.505203 -1.453347 -1.027038 22 1 0 4.455775 0.846459 0.035201 23 1 0 3.247477 0.843159 -1.319973 24 1 0 1.510610 1.590200 2.476795 25 1 0 3.311784 1.364496 2.545481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481823 0.000000 3 C 2.515794 2.516292 0.000000 4 C 1.440817 1.440701 2.680077 0.000000 5 C 3.742923 3.501649 2.665900 3.282782 0.000000 6 C 3.448902 3.185188 3.283685 2.677229 1.359071 7 C 2.942625 1.587669 1.440639 2.515813 3.183758 8 C 1.584424 2.948992 1.441408 2.513316 3.430028 9 C 3.928239 4.527372 3.101511 3.969166 1.492368 10 O 3.772016 4.825339 3.877254 3.883554 2.354727 11 C 3.448430 4.117616 3.970849 3.116778 2.305847 12 O 3.854473 4.751869 4.955007 3.561427 3.509799 13 O 4.666012 5.431716 3.539834 4.948615 2.505845 14 H 1.125003 2.861221 3.188230 2.118226 4.811050 15 H 1.119899 3.433338 3.288975 2.130872 3.957413 16 H 3.432481 1.119099 3.279830 2.131276 3.547576 17 H 2.868454 1.125013 3.198618 2.119302 4.604918 18 H 3.413856 3.419947 1.095589 3.559855 2.351788 19 H 2.200924 2.216607 3.550659 1.095559 3.358896 20 H 4.359214 3.624401 2.689344 3.821900 1.089657 21 H 3.836783 2.975663 3.826624 2.703958 2.217325 22 H 3.392925 2.155691 2.118933 3.188209 4.282818 23 H 3.935048 2.224223 2.131569 3.287715 3.090149 24 H 2.223176 3.931467 2.129763 3.274586 3.497434 25 H 2.154439 3.421685 2.119360 3.200590 4.491725 6 7 8 9 10 6 C 0.000000 7 C 3.512218 0.000000 8 C 3.735863 2.483068 0.000000 9 C 2.306031 4.111862 3.421271 0.000000 10 O 2.354790 4.826739 3.753034 1.410069 0.000000 11 C 1.492225 4.537123 3.920518 2.273912 1.410180 12 O 2.505423 5.445564 4.665169 3.404964 2.240485 13 O 3.510064 4.739442 3.820210 1.218702 2.240104 14 H 4.508779 3.392493 2.155839 5.017528 4.859928 15 H 3.536935 3.935715 2.221559 3.819796 3.293604 16 H 3.076532 2.225116 3.933081 4.811315 5.123699 17 H 4.284459 2.155603 3.416821 5.560677 5.816723 18 H 3.371627 2.216410 2.201279 2.596831 3.690358 19 H 2.348853 3.418077 3.400012 4.048962 3.682426 20 H 2.217127 2.969892 3.818481 2.272001 3.383785 21 H 1.089614 3.640118 4.357988 3.376551 3.383823 22 H 4.613275 1.125065 2.865484 5.104638 5.812228 23 H 3.571824 1.119050 3.434329 4.241980 5.138093 24 H 3.924334 3.431596 1.120075 3.001313 3.245780 25 H 4.811873 2.873946 1.125051 4.488686 4.835025 11 12 13 14 15 11 C 0.000000 12 O 1.218691 0.000000 13 O 3.404835 4.445255 0.000000 14 H 4.523313 4.795486 5.675266 0.000000 15 H 3.052423 3.217364 4.544873 1.816965 0.000000 16 H 4.233968 4.851176 5.808866 3.892854 4.243516 17 H 5.113978 5.626923 6.401665 2.797027 3.896233 18 H 4.063050 5.177352 2.777427 4.187208 3.983351 19 H 2.597526 2.787823 5.160334 2.911850 2.409974 20 H 3.376265 4.564231 2.939511 5.333701 4.775616 21 H 2.271725 2.938627 4.564680 4.769065 4.053749 22 H 5.565415 6.409942 5.610123 3.493176 4.478299 23 H 4.833391 5.833555 4.851595 4.476801 4.847718 24 H 3.782569 4.514540 3.164728 2.882451 2.325570 25 H 5.012983 5.679414 4.744604 2.132713 2.865472 16 17 18 19 20 16 H 0.000000 17 H 1.815401 0.000000 18 H 3.980273 4.201753 0.000000 19 H 2.436536 2.922096 4.268405 0.000000 20 H 3.560017 4.677832 2.186234 4.055313 0.000000 21 H 2.523547 4.014694 4.068934 2.190996 2.743629 22 H 2.878207 2.129648 2.919997 4.193992 4.012904 23 H 2.328503 2.867981 2.437092 3.988854 2.531459 24 H 4.829450 4.496232 2.409950 3.949438 4.020779 25 H 4.501008 3.547126 2.900551 4.190734 4.752299 21 22 23 24 25 21 H 0.000000 22 H 4.693024 0.000000 23 H 3.588846 1.815624 0.000000 24 H 4.748775 3.897247 4.241489 0.000000 25 H 5.346029 2.806882 3.900982 1.816560 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.353383 0.790854 1.457728 2 6 0 -2.373942 0.799864 -0.804532 3 6 0 -1.418458 -1.337436 0.117814 4 6 0 -1.419649 1.342619 0.128398 5 6 0 0.769759 -0.675618 -1.253582 6 6 0 0.777506 0.683430 -1.252013 7 6 0 -2.380020 -0.787793 -0.803452 8 6 0 -1.337569 -0.793473 1.450188 9 6 0 1.664841 -1.139497 -0.153215 10 8 0 2.204105 -0.006369 0.489833 11 6 0 1.677627 1.134378 -0.150577 12 8 0 2.029131 2.217688 0.283119 13 8 0 2.003871 -2.227494 0.278706 14 1 0 -2.276975 1.053919 2.043738 15 1 0 -0.463603 1.166516 2.024599 16 1 0 -2.201615 1.169503 -1.846670 17 1 0 -3.423542 1.075012 -0.507399 18 1 0 -0.732881 -2.136184 -0.186001 19 1 0 -0.720547 2.132168 -0.168452 20 1 0 0.296897 -1.364228 -1.953275 21 1 0 0.311119 1.379361 -1.948735 22 1 0 -3.427806 -1.054579 -0.492421 23 1 0 -2.224005 -1.158892 -1.847587 24 1 0 -0.430130 -1.158636 1.995880 25 1 0 -2.244039 -1.078522 2.052516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503256 0.7186006 0.5898497 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2091014252 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006169 -0.001624 0.001350 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.698872089481E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9999 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 -0.000101242 0.000244012 0.000180123 2 6 -0.000157047 -0.000112091 0.000005252 3 6 0.000407424 0.000027717 0.000124588 4 6 0.000088890 -0.000007208 -0.000259039 5 6 -0.000120428 0.000057226 -0.000168472 6 6 -0.000066994 0.000086995 0.000013870 7 6 -0.000192204 0.000066899 0.000017868 8 6 -0.000072660 -0.000046364 -0.000020231 9 6 -0.000052125 -0.000024918 -0.000080060 10 8 0.000049311 -0.000075002 0.000057489 11 6 -0.000064858 -0.000063638 -0.000124047 12 8 -0.000011459 0.000010474 0.000056581 13 8 0.000019750 0.000046889 -0.000010903 14 1 0.000004779 -0.000034580 0.000028573 15 1 0.000066797 0.000014092 0.000022250 16 1 0.000007679 -0.000005451 0.000003849 17 1 -0.000009584 -0.000034940 0.000007416 18 1 -0.000052790 -0.000105059 -0.000044164 19 1 0.000132869 -0.000133800 -0.000013205 20 1 0.000044725 0.000052965 0.000073574 21 1 0.000043836 -0.000041437 0.000097502 22 1 -0.000010581 0.000006883 0.000023368 23 1 0.000008018 0.000052916 -0.000001904 24 1 0.000023584 0.000007753 0.000034887 25 1 0.000014312 0.000009667 -0.000025164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407424 RMS 0.000092779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278767 RMS 0.000042017 Search for a saddle point. Step number 66 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 50 51 54 55 56 61 62 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03013 0.00012 0.00153 0.00236 0.00383 Eigenvalues --- 0.00778 0.01187 0.01250 0.01352 0.01784 Eigenvalues --- 0.02287 0.02492 0.03001 0.03380 0.03414 Eigenvalues --- 0.03621 0.03685 0.03805 0.03855 0.04004 Eigenvalues --- 0.04065 0.04168 0.04273 0.04435 0.04687 Eigenvalues --- 0.05064 0.05179 0.05481 0.06330 0.06566 Eigenvalues --- 0.06855 0.07192 0.07530 0.08554 0.08802 Eigenvalues --- 0.09428 0.09471 0.11584 0.11894 0.12799 Eigenvalues --- 0.14419 0.16812 0.16865 0.25214 0.28624 Eigenvalues --- 0.29177 0.34731 0.35097 0.36454 0.36753 Eigenvalues --- 0.37531 0.37700 0.37799 0.38074 0.38133 Eigenvalues --- 0.38344 0.38985 0.39419 0.40634 0.43303 Eigenvalues --- 0.43644 0.44996 0.45360 0.50776 0.51960 Eigenvalues --- 0.69501 0.94524 1.29248 1.31092 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D27 D6 1 -0.58438 -0.55733 -0.15408 0.14985 -0.14732 D63 A15 D54 D24 D9 1 0.14209 0.13662 -0.13431 0.12814 -0.12487 RFO step: Lambda0=6.110602780D-07 Lambda=-4.35001419D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509128 RMS(Int)= 0.00001280 Iteration 2 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72275 0.00028 0.00000 0.00114 0.00114 2.72389 R2 2.99413 -0.00005 0.00000 -0.00065 -0.00064 2.99348 R3 2.12595 0.00003 0.00000 0.00011 0.00011 2.12605 R4 2.11630 -0.00004 0.00000 -0.00001 -0.00001 2.11630 R5 2.72253 -0.00015 0.00000 -0.00028 -0.00028 2.72225 R6 3.00026 0.00008 0.00000 -0.00052 -0.00052 2.99974 R7 2.11479 0.00000 0.00000 -0.00001 -0.00001 2.11478 R8 2.12597 0.00000 0.00000 0.00011 0.00011 2.12608 R9 5.03782 0.00012 0.00000 0.00125 0.00125 5.03907 R10 2.72241 -0.00016 0.00000 -0.00016 -0.00016 2.72226 R11 2.72387 -0.00001 0.00000 0.00014 0.00014 2.72400 R12 2.07036 -0.00003 0.00000 0.00000 0.00000 2.07037 R13 5.05923 0.00006 0.00000 -0.00647 -0.00647 5.05276 R14 2.07031 0.00000 0.00000 0.00006 0.00006 2.07037 R15 2.56827 0.00008 0.00000 0.00020 0.00021 2.56848 R16 2.82017 -0.00004 0.00000 -0.00034 -0.00034 2.81983 R17 2.05915 -0.00001 0.00000 -0.00003 -0.00003 2.05912 R18 2.81990 0.00000 0.00000 -0.00007 -0.00007 2.81982 R19 2.05907 0.00000 0.00000 0.00002 0.00002 2.05909 R20 2.12606 0.00000 0.00000 0.00005 0.00005 2.12612 R21 2.11470 0.00001 0.00000 0.00011 0.00011 2.11481 R22 2.11664 0.00000 0.00000 -0.00010 -0.00010 2.11654 R23 2.12604 0.00000 0.00000 0.00008 0.00008 2.12612 R24 2.66464 0.00005 0.00000 0.00007 0.00007 2.66471 R25 2.30301 0.00004 0.00000 0.00002 0.00002 2.30303 R26 2.66485 -0.00002 0.00000 -0.00007 -0.00007 2.66479 R27 2.30299 0.00002 0.00000 0.00001 0.00001 2.30300 A1 1.95951 -0.00003 0.00000 0.00040 0.00039 1.95990 A2 1.93188 -0.00001 0.00000 -0.00031 -0.00030 1.93157 A3 1.95530 0.00004 0.00000 -0.00028 -0.00028 1.95502 A4 1.81779 0.00002 0.00000 -0.00008 -0.00008 1.81771 A5 1.90700 0.00001 0.00000 0.00075 0.00075 1.90775 A6 1.88617 -0.00003 0.00000 -0.00049 -0.00049 1.88568 A7 1.95932 -0.00003 0.00000 -0.00001 -0.00002 1.95930 A8 1.95691 0.00000 0.00000 0.00047 0.00048 1.95739 A9 1.93351 0.00000 0.00000 -0.00055 -0.00055 1.93296 A10 1.90871 0.00004 0.00000 -0.00010 -0.00009 1.90862 A11 1.81401 0.00000 0.00000 0.00040 0.00040 1.81441 A12 1.88476 -0.00001 0.00000 -0.00024 -0.00024 1.88453 A13 1.69530 -0.00009 0.00000 -0.00501 -0.00501 1.69029 A14 1.91321 0.00007 0.00000 0.00379 0.00379 1.91700 A15 1.07549 -0.00003 0.00000 0.00052 0.00053 1.07602 A16 2.07668 0.00005 0.00000 0.00046 0.00046 2.07714 A17 2.11588 -0.00006 0.00000 -0.00027 -0.00027 2.11561 A18 2.09018 0.00001 0.00000 -0.00022 -0.00022 2.08997 A19 2.07561 0.00001 0.00000 0.00023 0.00023 2.07583 A20 1.92163 0.00003 0.00000 0.00139 0.00139 1.92302 A21 2.09051 0.00005 0.00000 -0.00026 -0.00026 2.09025 A22 1.68802 -0.00006 0.00000 -0.00149 -0.00149 1.68654 A23 2.11615 -0.00006 0.00000 0.00018 0.00018 2.11633 A24 1.06334 0.00004 0.00000 0.00330 0.00330 1.06663 A25 1.82589 -0.00003 0.00000 -0.00116 -0.00117 1.82472 A26 1.60664 0.00005 0.00000 0.00315 0.00315 1.60980 A27 1.38700 -0.00003 0.00000 -0.00168 -0.00168 1.38532 A28 1.88237 -0.00002 0.00000 -0.00002 -0.00002 1.88235 A29 2.25901 0.00004 0.00000 0.00021 0.00021 2.25922 A30 2.13803 -0.00002 0.00000 -0.00019 -0.00019 2.13784 A31 1.81536 0.00000 0.00000 0.00132 0.00132 1.81668 A32 1.61086 0.00006 0.00000 0.00008 0.00008 1.61093 A33 1.39099 -0.00007 0.00000 -0.00144 -0.00144 1.38954 A34 1.88229 0.00001 0.00000 0.00005 0.00005 1.88234 A35 2.25946 0.00003 0.00000 0.00023 0.00023 2.25969 A36 2.13785 -0.00004 0.00000 -0.00026 -0.00026 2.13758 A37 1.95995 0.00004 0.00000 0.00021 0.00019 1.96014 A38 1.81407 -0.00001 0.00000 0.00028 0.00029 1.81436 A39 1.90758 0.00002 0.00000 0.00040 0.00041 1.90798 A40 1.93301 -0.00004 0.00000 -0.00006 -0.00006 1.93296 A41 1.95746 -0.00002 0.00000 -0.00039 -0.00038 1.95707 A42 1.88510 0.00001 0.00000 -0.00042 -0.00042 1.88468 A43 1.96189 0.00001 0.00000 -0.00038 -0.00040 1.96149 A44 1.90897 -0.00001 0.00000 -0.00020 -0.00019 1.90877 A45 1.81601 0.00001 0.00000 0.00070 0.00071 1.81671 A46 1.95279 0.00003 0.00000 0.00064 0.00065 1.95344 A47 1.93269 -0.00003 0.00000 -0.00062 -0.00062 1.93207 A48 1.88528 0.00000 0.00000 -0.00014 -0.00014 1.88514 A49 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A50 2.35416 -0.00004 0.00000 -0.00024 -0.00024 2.35391 A51 2.03689 0.00004 0.00000 0.00025 0.00025 2.03713 A52 1.87567 0.00002 0.00000 0.00010 0.00010 1.87577 A53 1.89225 -0.00002 0.00000 -0.00012 -0.00012 1.89213 A54 2.35362 0.00006 0.00000 0.00041 0.00041 2.35403 A55 2.03732 -0.00005 0.00000 -0.00029 -0.00029 2.03703 D1 0.81340 -0.00003 0.00000 -0.00523 -0.00523 0.80817 D2 -1.10912 0.00002 0.00000 -0.00445 -0.00445 -1.11358 D3 -2.28276 -0.00005 0.00000 -0.00890 -0.00890 -2.29166 D4 -1.20975 -0.00002 0.00000 -0.00517 -0.00518 -1.21492 D5 -3.13227 0.00002 0.00000 -0.00440 -0.00440 -3.13667 D6 1.97728 -0.00004 0.00000 -0.00885 -0.00885 1.96844 D7 2.96691 0.00000 0.00000 -0.00415 -0.00415 2.96276 D8 1.04439 0.00004 0.00000 -0.00338 -0.00338 1.04102 D9 -0.12925 -0.00003 0.00000 -0.00782 -0.00782 -0.13707 D10 -0.01924 0.00000 0.00000 0.00856 0.00856 -0.01067 D11 2.16103 0.00004 0.00000 0.00897 0.00897 2.17000 D12 -2.11128 0.00003 0.00000 0.00908 0.00908 -2.10220 D13 2.07168 -0.00002 0.00000 0.00835 0.00835 2.08003 D14 -2.03124 0.00001 0.00000 0.00876 0.00876 -2.02248 D15 -0.02036 0.00001 0.00000 0.00887 0.00887 -0.01149 D16 -2.19958 -0.00004 0.00000 0.00808 0.00808 -2.19150 D17 -0.01931 0.00000 0.00000 0.00849 0.00849 -0.01082 D18 1.99156 -0.00001 0.00000 0.00860 0.00860 2.00016 D19 -0.79610 0.00004 0.00000 -0.00349 -0.00349 -0.79959 D20 1.25319 0.00004 0.00000 -0.00272 -0.00272 1.25047 D21 2.29937 0.00006 0.00000 0.00023 0.00023 2.29959 D22 -2.95296 0.00000 0.00000 -0.00372 -0.00371 -2.95668 D23 -0.90367 0.00001 0.00000 -0.00294 -0.00294 -0.90661 D24 0.14250 0.00003 0.00000 0.00000 0.00000 0.14250 D25 1.22325 0.00002 0.00000 -0.00335 -0.00335 1.21990 D26 -3.01064 0.00002 0.00000 -0.00258 -0.00258 -3.01322 D27 -1.96447 0.00004 0.00000 0.00036 0.00036 -1.96411 D28 -0.01266 0.00001 0.00000 0.00797 0.00797 -0.00469 D29 2.07755 -0.00002 0.00000 0.00818 0.00818 2.08573 D30 -2.19655 0.00000 0.00000 0.00802 0.00802 -2.18853 D31 2.17091 0.00002 0.00000 0.00851 0.00850 2.17942 D32 -2.02205 0.00000 0.00000 0.00872 0.00871 -2.01334 D33 -0.01297 0.00001 0.00000 0.00856 0.00856 -0.00442 D34 -2.10311 0.00003 0.00000 0.00839 0.00839 -2.09471 D35 -0.01289 0.00000 0.00000 0.00860 0.00860 -0.00429 D36 1.99619 0.00002 0.00000 0.00844 0.00845 2.00463 D37 1.13155 0.00003 0.00000 -0.00183 -0.00183 1.12972 D38 3.03480 0.00002 0.00000 -0.00109 -0.00110 3.03371 D39 -1.10693 0.00000 0.00000 -0.00178 -0.00178 -1.10871 D40 -1.03735 0.00000 0.00000 -0.00126 -0.00125 -1.03859 D41 0.86591 -0.00001 0.00000 -0.00052 -0.00051 0.86539 D42 3.00736 -0.00004 0.00000 -0.00120 -0.00120 3.00617 D43 -3.02660 0.00002 0.00000 0.00055 0.00055 -3.02604 D44 -1.12335 0.00001 0.00000 0.00129 0.00129 -1.12206 D45 1.01811 -0.00002 0.00000 0.00061 0.00060 1.01872 D46 -1.23923 -0.00005 0.00000 -0.00559 -0.00559 -1.24482 D47 3.02446 -0.00004 0.00000 -0.00603 -0.00603 3.01842 D48 0.91703 -0.00001 0.00000 -0.00520 -0.00520 0.91183 D49 0.80525 0.00000 0.00000 -0.00421 -0.00421 0.80103 D50 -1.21426 0.00000 0.00000 -0.00466 -0.00466 -1.21891 D51 2.96150 0.00004 0.00000 -0.00382 -0.00382 2.95768 D52 -2.30446 0.00003 0.00000 -0.00314 -0.00314 -2.30760 D53 1.95922 0.00004 0.00000 -0.00358 -0.00358 1.95564 D54 -0.14820 0.00007 0.00000 -0.00274 -0.00274 -0.15095 D55 1.13755 0.00000 0.00000 -0.00784 -0.00784 1.12971 D56 -1.01846 -0.00002 0.00000 -0.00778 -0.00778 -1.02624 D57 -3.12272 -0.00001 0.00000 -0.00760 -0.00761 -3.13033 D58 -0.78887 0.00003 0.00000 -0.00442 -0.00442 -0.79328 D59 -2.94488 0.00001 0.00000 -0.00435 -0.00435 -2.94923 D60 1.23405 0.00002 0.00000 -0.00418 -0.00418 1.22986 D61 2.32132 0.00000 0.00000 -0.00548 -0.00548 2.31584 D62 0.16530 -0.00002 0.00000 -0.00541 -0.00541 0.15989 D63 -1.93896 -0.00001 0.00000 -0.00524 -0.00524 -1.94420 D64 1.03542 -0.00001 0.00000 -0.00382 -0.00382 1.03159 D65 -0.86760 -0.00005 0.00000 -0.00406 -0.00406 -0.87166 D66 -3.00776 0.00000 0.00000 -0.00388 -0.00388 -3.01164 D67 -1.13178 -0.00001 0.00000 -0.00385 -0.00385 -1.13563 D68 -3.03480 -0.00004 0.00000 -0.00409 -0.00408 -3.03888 D69 1.10822 0.00001 0.00000 -0.00390 -0.00390 1.10432 D70 3.01948 0.00003 0.00000 -0.00422 -0.00422 3.01526 D71 1.11647 0.00000 0.00000 -0.00446 -0.00446 1.11201 D72 -1.02370 0.00005 0.00000 -0.00428 -0.00428 -1.02798 D73 -0.00093 -0.00003 0.00000 0.00314 0.00314 0.00221 D74 1.69390 0.00004 0.00000 0.00370 0.00371 1.69761 D75 -1.53839 0.00005 0.00000 0.00391 0.00391 -1.53448 D76 -1.69494 -0.00006 0.00000 0.00012 0.00012 -1.69482 D77 -0.00010 0.00001 0.00000 0.00068 0.00068 0.00058 D78 3.05079 0.00002 0.00000 0.00089 0.00089 3.05167 D79 1.53977 -0.00008 0.00000 0.00003 0.00003 1.53980 D80 -3.04858 -0.00001 0.00000 0.00059 0.00059 -3.04799 D81 0.00231 0.00000 0.00000 0.00080 0.00080 0.00310 D82 -1.85678 0.00003 0.00000 -0.00035 -0.00034 -1.85712 D83 1.28313 0.00000 0.00000 -0.00091 -0.00091 1.28222 D84 -0.00550 0.00001 0.00000 -0.00049 -0.00049 -0.00600 D85 3.13441 -0.00002 0.00000 -0.00106 -0.00106 3.13335 D86 3.05083 0.00003 0.00000 -0.00038 -0.00038 3.05045 D87 -0.09244 0.00000 0.00000 -0.00095 -0.00095 -0.09339 D88 1.84725 0.00000 0.00000 0.00077 0.00077 1.84802 D89 -1.29352 0.00004 0.00000 0.00102 0.00102 -1.29251 D90 0.00567 -0.00002 0.00000 -0.00066 -0.00066 0.00502 D91 -3.13510 0.00001 0.00000 -0.00041 -0.00041 -3.13552 D92 -3.05291 -0.00003 0.00000 -0.00088 -0.00088 -3.05378 D93 0.08950 0.00000 0.00000 -0.00063 -0.00063 0.08887 D94 0.00896 -0.00002 0.00000 0.00007 0.00007 0.00903 D95 -3.13130 0.00000 0.00000 0.00052 0.00052 -3.13078 D96 -0.00902 0.00002 0.00000 0.00034 0.00034 -0.00869 D97 3.13192 0.00000 0.00000 0.00014 0.00014 3.13206 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.024145 0.001800 NO RMS Displacement 0.005091 0.001200 NO Predicted change in Energy=-1.875160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255738 -0.488732 2.249064 2 6 0 3.242632 -0.936713 0.015778 3 6 0 2.487317 1.392336 0.595480 4 6 0 2.257545 -1.243554 1.021085 5 6 0 0.232725 0.717472 -0.658288 6 6 0 0.112381 -0.619961 -0.448146 7 6 0 3.381152 0.624850 -0.233511 8 6 0 2.383199 1.069896 1.996572 9 6 0 -0.609333 1.417379 0.355467 10 8 0 -1.234495 0.445065 1.163040 11 6 0 -0.811320 -0.820253 0.706532 12 8 0 -1.247698 -1.790949 1.300281 13 8 0 -0.851678 2.583260 0.614795 14 1 0 3.158154 -0.741136 2.871716 15 1 0 1.342186 -0.690613 2.864558 16 1 0 3.028344 -1.449787 -0.955412 17 1 0 4.268834 -1.249505 0.354681 18 1 0 1.867286 2.191233 0.174000 19 1 0 1.491570 -2.008348 0.851680 20 1 0 0.753770 1.249083 -1.454037 21 1 0 0.512789 -1.451029 -1.028044 22 1 0 4.453516 0.846750 0.024617 23 1 0 3.236073 0.840304 -1.322060 24 1 0 1.523387 1.596636 2.484138 25 1 0 3.323400 1.359787 2.542305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482380 0.000000 3 C 2.515230 2.516153 0.000000 4 C 1.441420 1.440552 2.679898 0.000000 5 C 3.741684 3.500034 2.666563 3.281130 0.000000 6 C 3.447628 3.180256 3.283110 2.673805 1.359180 7 C 2.944452 1.587392 1.440556 2.515441 3.178303 8 C 1.584083 2.947651 1.441481 2.513845 3.434680 9 C 3.927798 4.527115 3.106038 3.967695 1.492189 10 O 3.772685 4.823919 3.882181 3.881486 2.354607 11 C 3.449080 4.114029 3.973523 3.113849 2.305940 12 O 3.856166 4.747919 4.957861 3.558696 3.509960 13 O 4.665191 5.432533 3.545076 4.947408 2.505560 14 H 1.125060 2.863873 3.191077 2.118575 4.811091 15 H 1.119896 3.433337 3.286139 2.131201 3.952726 16 H 3.433542 1.119095 3.282627 2.131479 3.549758 17 H 2.867057 1.125071 3.195483 2.118824 4.602747 18 H 3.411598 3.420623 1.095592 3.559160 2.352969 19 H 2.201332 2.216608 3.552717 1.095593 3.360772 20 H 4.357621 3.623879 2.688164 3.821100 1.089640 21 H 3.834491 2.967512 3.823521 2.699286 2.217555 22 H 3.400280 2.155703 2.118841 3.191334 4.277633 23 H 3.934504 2.224331 2.131276 3.284862 3.078276 24 H 2.222692 3.932743 2.130242 3.278139 3.509071 25 H 2.154742 3.415227 2.119015 3.198053 4.495402 6 7 8 9 10 6 C 0.000000 7 C 3.504353 0.000000 8 C 3.740171 2.483394 0.000000 9 C 2.305953 4.110835 3.430630 0.000000 10 O 2.354629 4.825648 3.764692 1.410105 0.000000 11 C 1.492186 4.533081 3.929608 2.273992 1.410145 12 O 2.505598 5.441954 4.674684 3.404931 2.240261 13 O 3.509968 4.740448 3.829362 1.218713 2.240312 14 H 4.506983 3.399718 2.155520 5.018432 4.860249 15 H 3.534319 3.935207 2.221823 3.814130 3.290017 16 H 3.073885 2.224800 3.934364 4.813703 5.123485 17 H 4.279832 2.155727 3.410432 5.559567 5.814779 18 H 3.371879 2.216171 2.201212 2.601042 3.694367 19 H 2.349324 3.417878 3.403140 4.049151 3.680708 20 H 2.217324 2.963526 3.820190 2.271712 3.383598 21 H 1.089624 3.628783 4.359105 3.376540 3.383641 22 H 4.606538 1.125092 2.867859 5.105636 5.814708 23 H 3.557183 1.119110 3.434156 4.234886 5.130100 24 H 3.937325 3.432387 1.120024 3.018587 3.267619 25 H 4.813818 2.872042 1.125095 4.500219 4.849072 11 12 13 14 15 11 C 0.000000 12 O 1.218694 0.000000 13 O 3.404988 4.445270 0.000000 14 H 4.522279 4.794064 5.676624 0.000000 15 H 3.051470 3.219503 4.537919 1.816685 0.000000 16 H 4.231003 4.846553 5.812537 3.894348 4.244012 17 H 5.110384 5.623117 6.401359 2.797770 3.895781 18 H 4.065411 5.179711 2.782221 4.188413 3.977420 19 H 2.595369 2.784258 5.160405 2.909274 2.410481 20 H 3.376346 4.564421 2.938972 5.334245 4.770630 21 H 2.271540 2.938700 4.564666 4.765505 4.051972 22 H 5.564387 6.410040 5.613275 3.507894 4.484320 23 H 4.822243 5.822746 4.847578 4.482721 4.843375 24 H 3.801591 4.533891 3.179435 2.878864 2.325739 25 H 5.021807 5.688998 4.758515 2.133001 2.869354 16 17 18 19 20 16 H 0.000000 17 H 1.815288 0.000000 18 H 3.985054 4.199853 0.000000 19 H 2.437056 2.921651 4.270467 0.000000 20 H 3.564578 4.676546 2.185879 4.058514 0.000000 21 H 2.516603 4.007545 4.067634 2.191342 2.744111 22 H 2.875005 2.130102 2.918653 4.196277 4.004548 23 H 2.328541 2.871474 2.436552 3.985380 2.519196 24 H 4.834883 4.491391 2.410094 3.957505 4.027695 25 H 4.496086 3.533829 2.901800 4.190244 4.752473 21 22 23 24 25 21 H 0.000000 22 H 4.681582 0.000000 23 H 3.571124 1.815419 0.000000 24 H 4.758676 3.898363 4.241755 0.000000 25 H 5.342996 2.806978 3.900104 1.816461 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.352850 0.787116 1.459939 2 6 0 -2.370492 0.803717 -0.804203 3 6 0 -1.421951 -1.337597 0.115616 4 6 0 -1.416480 1.342250 0.131230 5 6 0 0.769541 -0.676117 -1.251999 6 6 0 0.776071 0.683046 -1.249858 7 6 0 -2.376126 -0.783652 -0.810610 8 6 0 -1.347708 -0.796926 1.449794 9 6 0 1.666116 -1.139577 -0.152915 10 8 0 2.205560 -0.006198 0.489619 11 6 0 1.677682 1.134384 -0.149853 12 8 0 2.029498 2.217626 0.283767 13 8 0 2.005722 -2.227577 0.278576 14 1 0 -2.274370 1.055354 2.046974 15 1 0 -0.460620 1.156640 2.026988 16 1 0 -2.198779 1.178219 -1.844701 17 1 0 -3.420003 1.077616 -0.505387 18 1 0 -0.735936 -2.136810 -0.185988 19 1 0 -0.717619 2.133549 -0.161623 20 1 0 0.296572 -1.365022 -1.951303 21 1 0 0.307782 1.379060 -1.945236 22 1 0 -3.426310 -1.052473 -0.509473 23 1 0 -2.211608 -1.150263 -1.855090 24 1 0 -0.447234 -1.168929 2.002256 25 1 0 -2.260917 -1.077603 2.044025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1500281 0.7183458 0.5897508 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1797560159 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000661 0.000456 0.000231 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699124271307E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9999 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 -0.000034469 0.000080580 -0.000159410 2 6 -0.000030281 -0.000095175 -0.000005354 3 6 0.000156803 0.000118772 0.000156187 4 6 -0.000055175 0.000038772 0.000162531 5 6 -0.000029521 -0.000021433 -0.000157031 6 6 0.000007932 0.000046353 0.000021402 7 6 -0.000035397 0.000058236 -0.000051368 8 6 -0.000024508 -0.000108328 -0.000061773 9 6 -0.000053612 0.000007123 -0.000025456 10 8 0.000003657 0.000029201 0.000074649 11 6 -0.000056665 0.000018292 -0.000083546 12 8 0.000002888 -0.000039775 0.000031955 13 8 -0.000019057 0.000021083 0.000008180 14 1 -0.000006637 -0.000039071 0.000006561 15 1 0.000044034 0.000009888 -0.000010402 16 1 -0.000019213 -0.000001278 0.000006426 17 1 0.000007707 -0.000007878 0.000002518 18 1 -0.000078957 -0.000079819 -0.000031583 19 1 0.000123327 -0.000089384 0.000002902 20 1 0.000042328 0.000032166 0.000052013 21 1 0.000012433 -0.000014344 0.000046450 22 1 -0.000001481 -0.000020870 0.000025882 23 1 0.000013695 0.000045019 -0.000004350 24 1 0.000020854 0.000006707 0.000008772 25 1 0.000009318 0.000005161 -0.000016154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162531 RMS 0.000059632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122340 RMS 0.000025525 Search for a saddle point. Step number 67 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 50 51 54 55 56 61 62 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02913 0.00005 0.00178 0.00242 0.00345 Eigenvalues --- 0.00654 0.01162 0.01210 0.01341 0.01781 Eigenvalues --- 0.02275 0.02483 0.03003 0.03362 0.03408 Eigenvalues --- 0.03604 0.03682 0.03804 0.03855 0.03996 Eigenvalues --- 0.04064 0.04164 0.04272 0.04435 0.04677 Eigenvalues --- 0.04995 0.05164 0.05476 0.06288 0.06551 Eigenvalues --- 0.06839 0.07192 0.07529 0.08555 0.08811 Eigenvalues --- 0.09401 0.09464 0.11583 0.11894 0.12793 Eigenvalues --- 0.14421 0.16809 0.16869 0.25218 0.28634 Eigenvalues --- 0.29182 0.34734 0.35114 0.36487 0.36778 Eigenvalues --- 0.37531 0.37698 0.37799 0.38074 0.38134 Eigenvalues --- 0.38344 0.38986 0.39419 0.40637 0.43311 Eigenvalues --- 0.43658 0.44999 0.45367 0.50776 0.52007 Eigenvalues --- 0.69495 0.94335 1.29248 1.31091 Eigenvectors required to have negative eigenvalues: R13 R9 D53 D63 D27 1 -0.56719 -0.55821 -0.16052 0.15434 0.15106 D6 A15 D54 D61 D62 1 -0.14133 0.13952 -0.13877 0.13152 0.12869 RFO step: Lambda0=2.014061312D-07 Lambda=-9.50843903D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02709927 RMS(Int)= 0.00047781 Iteration 2 RMS(Cart)= 0.00058685 RMS(Int)= 0.00013172 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72389 -0.00012 0.00000 -0.00078 -0.00076 2.72313 R2 2.99348 -0.00005 0.00000 -0.00172 -0.00170 2.99179 R3 2.12605 0.00001 0.00000 0.00040 0.00040 2.12645 R4 2.11630 -0.00004 0.00000 0.00061 0.00061 2.11691 R5 2.72225 -0.00002 0.00000 0.00027 0.00027 2.72252 R6 2.99974 0.00009 0.00000 0.00004 0.00001 2.99974 R7 2.11478 0.00000 0.00000 -0.00023 -0.00023 2.11456 R8 2.12608 0.00001 0.00000 0.00023 0.00023 2.12630 R9 5.03907 0.00004 0.00000 0.00456 0.00454 5.04361 R10 2.72226 -0.00001 0.00000 0.00105 0.00102 2.72328 R11 2.72400 -0.00007 0.00000 -0.00095 -0.00096 2.72304 R12 2.07037 0.00000 0.00000 -0.00007 -0.00007 2.07030 R13 5.05276 0.00006 0.00000 -0.02378 -0.02375 5.02901 R14 2.07037 -0.00002 0.00000 -0.00017 -0.00017 2.07020 R15 2.56848 0.00005 0.00000 0.00072 0.00077 2.56925 R16 2.81983 0.00007 0.00000 0.00063 0.00064 2.82047 R17 2.05912 0.00000 0.00000 -0.00006 -0.00006 2.05906 R18 2.81982 0.00002 0.00000 0.00014 0.00015 2.81998 R19 2.05909 -0.00001 0.00000 -0.00002 -0.00002 2.05907 R20 2.12612 0.00000 0.00000 0.00005 0.00005 2.12616 R21 2.11481 0.00001 0.00000 0.00017 0.00017 2.11498 R22 2.11654 -0.00001 0.00000 -0.00077 -0.00077 2.11577 R23 2.12612 0.00000 0.00000 0.00030 0.00030 2.12642 R24 2.66471 0.00001 0.00000 0.00009 0.00006 2.66477 R25 2.30303 0.00003 0.00000 0.00004 0.00004 2.30307 R26 2.66479 0.00003 0.00000 -0.00022 -0.00024 2.66455 R27 2.30300 0.00005 0.00000 0.00020 0.00020 2.30320 A1 1.95990 0.00004 0.00000 0.00392 0.00318 1.96308 A2 1.93157 -0.00003 0.00000 0.00017 0.00034 1.93191 A3 1.95502 0.00000 0.00000 -0.00357 -0.00336 1.95166 A4 1.81771 0.00001 0.00000 -0.00172 -0.00153 1.81618 A5 1.90775 -0.00002 0.00000 0.00338 0.00367 1.91142 A6 1.88568 0.00000 0.00000 -0.00220 -0.00231 1.88337 A7 1.95930 -0.00001 0.00000 0.00132 0.00083 1.96013 A8 1.95739 -0.00001 0.00000 0.00034 0.00048 1.95786 A9 1.93296 0.00000 0.00000 -0.00162 -0.00150 1.93146 A10 1.90862 0.00002 0.00000 -0.00172 -0.00153 1.90709 A11 1.81441 -0.00001 0.00000 0.00038 0.00051 1.81491 A12 1.88453 0.00000 0.00000 0.00129 0.00122 1.88574 A13 1.69029 -0.00001 0.00000 -0.01776 -0.01761 1.67268 A14 1.91700 0.00002 0.00000 0.01810 0.01794 1.93493 A15 1.07602 -0.00003 0.00000 -0.00470 -0.00462 1.07140 A16 2.07714 -0.00001 0.00000 -0.00245 -0.00259 2.07455 A17 2.11561 -0.00002 0.00000 0.00123 0.00121 2.11682 A18 2.08997 0.00003 0.00000 0.00099 0.00111 2.09108 A19 2.07583 -0.00001 0.00000 0.00082 0.00062 2.07646 A20 1.92302 0.00000 0.00000 -0.01304 -0.01314 1.90988 A21 2.09025 0.00004 0.00000 0.00021 0.00041 2.09065 A22 1.68654 -0.00002 0.00000 0.00978 0.00991 1.69644 A23 2.11633 -0.00003 0.00000 -0.00056 -0.00063 2.11570 A24 1.06663 0.00004 0.00000 0.01308 0.01313 1.07976 A25 1.82472 -0.00003 0.00000 -0.00544 -0.00555 1.81917 A26 1.60980 0.00004 0.00000 0.00747 0.00751 1.61730 A27 1.38532 -0.00002 0.00000 -0.00243 -0.00238 1.38294 A28 1.88235 -0.00002 0.00000 -0.00020 -0.00022 1.88213 A29 2.25922 0.00004 0.00000 0.00036 0.00040 2.25962 A30 2.13784 -0.00002 0.00000 -0.00004 -0.00006 2.13778 A31 1.81668 0.00002 0.00000 0.00682 0.00673 1.82341 A32 1.61093 0.00004 0.00000 -0.00058 -0.00056 1.61038 A33 1.38954 -0.00005 0.00000 -0.00342 -0.00338 1.38617 A34 1.88234 -0.00001 0.00000 -0.00013 -0.00016 1.88218 A35 2.25969 0.00002 0.00000 -0.00028 -0.00022 2.25947 A36 2.13758 -0.00002 0.00000 0.00019 0.00016 2.13775 A37 1.96014 -0.00001 0.00000 -0.00032 -0.00084 1.95930 A38 1.81436 -0.00002 0.00000 -0.00125 -0.00109 1.81327 A39 1.90798 0.00004 0.00000 0.00336 0.00354 1.91152 A40 1.93296 0.00001 0.00000 0.00064 0.00076 1.93372 A41 1.95707 -0.00002 0.00000 -0.00132 -0.00116 1.95591 A42 1.88468 0.00000 0.00000 -0.00109 -0.00117 1.88351 A43 1.96149 0.00002 0.00000 -0.00152 -0.00228 1.95921 A44 1.90877 -0.00001 0.00000 -0.00263 -0.00232 1.90646 A45 1.81671 0.00001 0.00000 0.00285 0.00303 1.81974 A46 1.95344 0.00000 0.00000 0.00357 0.00379 1.95723 A47 1.93207 -0.00002 0.00000 -0.00278 -0.00260 1.92948 A48 1.88514 0.00000 0.00000 0.00045 0.00034 1.88548 A49 1.89214 0.00002 0.00000 0.00000 0.00003 1.89217 A50 2.35391 0.00000 0.00000 0.00088 0.00087 2.35478 A51 2.03713 -0.00002 0.00000 -0.00088 -0.00089 2.03624 A52 1.87577 -0.00002 0.00000 0.00010 0.00009 1.87586 A53 1.89213 0.00003 0.00000 0.00025 0.00028 1.89242 A54 2.35403 -0.00002 0.00000 -0.00056 -0.00057 2.35345 A55 2.03703 -0.00001 0.00000 0.00030 0.00029 2.03732 D1 0.80817 -0.00001 0.00000 -0.04138 -0.04148 0.76669 D2 -1.11358 0.00003 0.00000 -0.04504 -0.04509 -1.15867 D3 -2.29166 -0.00003 0.00000 -0.05420 -0.05423 -2.34589 D4 -1.21492 -0.00003 0.00000 -0.04177 -0.04176 -1.25668 D5 -3.13667 0.00001 0.00000 -0.04542 -0.04536 3.10115 D6 1.96844 -0.00005 0.00000 -0.05459 -0.05450 1.91393 D7 2.96276 0.00000 0.00000 -0.03667 -0.03679 2.92597 D8 1.04102 0.00004 0.00000 -0.04033 -0.04040 1.00062 D9 -0.13707 -0.00002 0.00000 -0.04949 -0.04954 -0.18660 D10 -0.01067 0.00000 0.00000 0.06754 0.06754 0.05687 D11 2.17000 0.00001 0.00000 0.06912 0.06910 2.23910 D12 -2.10220 0.00001 0.00000 0.06992 0.07000 -2.03220 D13 2.08003 -0.00001 0.00000 0.06874 0.06867 2.14870 D14 -2.02248 0.00000 0.00000 0.07032 0.07023 -1.95225 D15 -0.01149 0.00000 0.00000 0.07112 0.07113 0.05963 D16 -2.19150 -0.00001 0.00000 0.06685 0.06687 -2.12463 D17 -0.01082 0.00000 0.00000 0.06843 0.06842 0.05760 D18 2.00016 0.00000 0.00000 0.06923 0.06932 2.06949 D19 -0.79959 0.00002 0.00000 -0.02214 -0.02205 -0.82164 D20 1.25047 0.00000 0.00000 -0.03098 -0.03101 1.21947 D21 2.29959 0.00005 0.00000 -0.00911 -0.00909 2.29050 D22 -2.95668 0.00001 0.00000 -0.02114 -0.02102 -2.97770 D23 -0.90661 -0.00001 0.00000 -0.02998 -0.02998 -0.93660 D24 0.14250 0.00003 0.00000 -0.00810 -0.00806 0.13444 D25 1.21990 0.00001 0.00000 -0.02189 -0.02186 1.19804 D26 -3.01322 -0.00001 0.00000 -0.03072 -0.03082 -3.04404 D27 -1.96411 0.00003 0.00000 -0.00885 -0.00890 -1.97300 D28 -0.00469 0.00000 0.00000 0.05208 0.05208 0.04739 D29 2.08573 -0.00001 0.00000 0.05191 0.05188 2.13762 D30 -2.18853 0.00000 0.00000 0.05150 0.05154 -2.13699 D31 2.17942 0.00000 0.00000 0.05218 0.05215 2.23157 D32 -2.01334 -0.00001 0.00000 0.05202 0.05196 -1.96138 D33 -0.00442 0.00000 0.00000 0.05161 0.05161 0.04720 D34 -2.09471 0.00001 0.00000 0.05310 0.05313 -2.04158 D35 -0.00429 0.00000 0.00000 0.05293 0.05293 0.04865 D36 2.00463 0.00001 0.00000 0.05252 0.05259 2.05723 D37 1.12972 0.00003 0.00000 0.00235 0.00229 1.13201 D38 3.03371 0.00002 0.00000 0.00358 0.00347 3.03717 D39 -1.10871 -0.00001 0.00000 0.00223 0.00209 -1.10662 D40 -1.03859 0.00004 0.00000 0.00726 0.00753 -1.03106 D41 0.86539 0.00003 0.00000 0.00848 0.00871 0.87410 D42 3.00617 0.00000 0.00000 0.00714 0.00733 3.01350 D43 -3.02604 0.00002 0.00000 0.01465 0.01473 -3.01131 D44 -1.12206 0.00001 0.00000 0.01587 0.01591 -1.10615 D45 1.01872 -0.00001 0.00000 0.01453 0.01453 1.03325 D46 -1.24482 -0.00003 0.00000 -0.03304 -0.03301 -1.27782 D47 3.01842 -0.00001 0.00000 -0.03170 -0.03161 2.98681 D48 0.91183 0.00000 0.00000 -0.02985 -0.02986 0.88198 D49 0.80103 -0.00002 0.00000 -0.02420 -0.02427 0.77676 D50 -1.21891 0.00000 0.00000 -0.02286 -0.02288 -1.24179 D51 2.95768 0.00001 0.00000 -0.02101 -0.02112 2.93656 D52 -2.30760 0.00001 0.00000 -0.01609 -0.01607 -2.32367 D53 1.95564 0.00004 0.00000 -0.01475 -0.01467 1.94097 D54 -0.15095 0.00004 0.00000 -0.01290 -0.01292 -0.16387 D55 1.12971 0.00000 0.00000 -0.05103 -0.05097 1.07874 D56 -1.02624 -0.00001 0.00000 -0.04913 -0.04907 -1.07531 D57 -3.13033 0.00000 0.00000 -0.05020 -0.05027 3.10259 D58 -0.79328 0.00000 0.00000 -0.03984 -0.03970 -0.83299 D59 -2.94923 0.00000 0.00000 -0.03794 -0.03780 -2.98703 D60 1.22986 0.00001 0.00000 -0.03901 -0.03900 1.19086 D61 2.31584 -0.00003 0.00000 -0.04782 -0.04778 2.26806 D62 0.15989 -0.00003 0.00000 -0.04593 -0.04587 0.11402 D63 -1.94420 -0.00002 0.00000 -0.04700 -0.04708 -1.99127 D64 1.03159 -0.00003 0.00000 0.00183 0.00162 1.03321 D65 -0.87166 -0.00004 0.00000 0.00125 0.00107 -0.87059 D66 -3.01164 -0.00002 0.00000 0.00070 0.00055 -3.01109 D67 -1.13563 -0.00001 0.00000 0.00086 0.00093 -1.13470 D68 -3.03888 -0.00002 0.00000 0.00028 0.00038 -3.03851 D69 1.10432 0.00000 0.00000 -0.00026 -0.00014 1.10418 D70 3.01526 0.00002 0.00000 0.00991 0.00981 3.02507 D71 1.11201 0.00001 0.00000 0.00933 0.00926 1.12126 D72 -1.02798 0.00003 0.00000 0.00879 0.00874 -1.01923 D73 0.00221 -0.00001 0.00000 0.00284 0.00285 0.00506 D74 1.69761 0.00004 0.00000 0.00460 0.00460 1.70221 D75 -1.53448 0.00003 0.00000 0.00184 0.00185 -1.53263 D76 -1.69482 -0.00004 0.00000 -0.00331 -0.00330 -1.69812 D77 0.00058 0.00001 0.00000 -0.00156 -0.00155 -0.00097 D78 3.05167 0.00000 0.00000 -0.00432 -0.00430 3.04737 D79 1.53980 -0.00005 0.00000 -0.00470 -0.00471 1.53509 D80 -3.04799 0.00000 0.00000 -0.00294 -0.00296 -3.05095 D81 0.00310 -0.00001 0.00000 -0.00570 -0.00570 -0.00260 D82 -1.85712 0.00002 0.00000 0.00607 0.00616 -1.85097 D83 1.28222 0.00001 0.00000 0.00833 0.00840 1.29062 D84 -0.00600 0.00000 0.00000 0.00287 0.00285 -0.00314 D85 3.13335 -0.00001 0.00000 0.00512 0.00509 3.13844 D86 3.05045 0.00002 0.00000 0.00416 0.00417 3.05462 D87 -0.09339 0.00001 0.00000 0.00642 0.00641 -0.08698 D88 1.84802 0.00002 0.00000 0.00675 0.00668 1.85471 D89 -1.29251 0.00003 0.00000 0.00825 0.00820 -1.28431 D90 0.00502 -0.00002 0.00000 -0.00024 -0.00023 0.00478 D91 -3.13552 0.00000 0.00000 0.00126 0.00128 -3.13424 D92 -3.05378 -0.00001 0.00000 0.00231 0.00230 -3.05148 D93 0.08887 0.00001 0.00000 0.00381 0.00381 0.09268 D94 0.00903 -0.00002 0.00000 -0.00297 -0.00295 0.00609 D95 -3.13078 -0.00001 0.00000 -0.00476 -0.00473 -3.13550 D96 -0.00869 0.00002 0.00000 0.00204 0.00202 -0.00667 D97 3.13206 0.00001 0.00000 0.00085 0.00081 3.13288 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.127777 0.001800 NO RMS Displacement 0.027079 0.001200 NO Predicted change in Energy=-5.196542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.229399 -0.485509 2.245206 2 6 0 3.251215 -0.932787 0.027278 3 6 0 2.489366 1.395462 0.600450 4 6 0 2.252908 -1.241980 1.018937 5 6 0 0.233710 0.721177 -0.656821 6 6 0 0.121675 -0.617502 -0.447370 7 6 0 3.365133 0.626539 -0.247223 8 6 0 2.413479 1.067963 2.001659 9 6 0 -0.618658 1.414870 0.353076 10 8 0 -1.237994 0.437968 1.159656 11 6 0 -0.804806 -0.824145 0.704062 12 8 0 -1.235598 -1.798285 1.296470 13 8 0 -0.874704 2.578483 0.609501 14 1 0 3.100115 -0.764435 2.901169 15 1 0 1.288811 -0.664266 2.826785 16 1 0 3.065626 -1.465267 -0.939226 17 1 0 4.275967 -1.220231 0.392397 18 1 0 1.857831 2.192267 0.192395 19 1 0 1.500467 -2.018791 0.844217 20 1 0 0.755876 1.256932 -1.449005 21 1 0 0.527950 -1.445550 -1.027486 22 1 0 4.442940 0.861732 -0.026083 23 1 0 3.184208 0.829368 -1.332918 24 1 0 1.591003 1.622644 2.520698 25 1 0 3.381555 1.316814 2.518469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482614 0.000000 3 C 2.512142 2.515887 0.000000 4 C 1.441019 1.440696 2.680885 0.000000 5 C 3.722985 3.508407 2.668965 3.277089 0.000000 6 C 3.421971 3.180993 3.279621 2.661238 1.359589 7 C 2.956137 1.587396 1.441097 2.516261 3.159515 8 C 1.583185 2.933084 1.440973 2.515424 3.455310 9 C 3.911908 4.538013 3.117914 3.968390 1.492526 10 O 3.748872 4.828483 3.888794 3.876651 2.354933 11 C 3.419970 4.113532 3.973533 3.102152 2.306195 12 O 3.824877 4.742513 4.955787 3.543469 3.510256 13 O 4.658221 5.448964 3.566032 4.954345 2.506340 14 H 1.125271 2.882781 3.214262 2.118633 4.804436 15 H 1.120220 3.429341 3.261960 2.128744 3.894637 16 H 3.435085 1.118976 3.299462 2.131847 3.588877 17 H 2.856775 1.125190 3.174442 2.117969 4.605406 18 H 3.394492 3.425601 1.095556 3.554336 2.350115 19 H 2.201151 2.216284 3.562930 1.095505 3.371233 20 H 4.342184 3.633317 2.687832 3.817906 1.089609 21 H 3.811446 2.965068 3.816894 2.684171 2.217809 22 H 3.445806 2.154844 2.119874 3.211528 4.258545 23 H 3.929826 2.227063 2.131004 3.269407 3.028903 24 H 2.219854 3.937470 2.132139 3.301435 3.570926 25 H 2.156503 3.359126 2.116833 3.173305 4.510673 6 7 8 9 10 6 C 0.000000 7 C 3.479615 0.000000 8 C 3.753785 2.481526 0.000000 9 C 2.306371 4.105170 3.468721 0.000000 10 O 2.354835 4.817017 3.799884 1.410137 0.000000 11 C 1.492268 4.516395 3.952365 2.273991 1.410017 12 O 2.505477 5.424895 4.693445 3.405140 2.240435 13 O 3.510565 4.745554 3.877102 1.218732 2.239744 14 H 4.483905 3.452161 2.153664 5.007137 4.826782 15 H 3.476275 3.927699 2.224034 3.752398 3.221643 16 H 3.102817 2.223561 3.935906 4.851720 5.152548 17 H 4.280962 2.156222 3.360717 5.559017 5.808793 18 H 3.364274 2.217370 2.201418 2.600608 3.687450 19 H 2.352207 3.415552 3.420718 4.064719 3.692470 20 H 2.217879 2.941071 3.832811 2.271956 3.383982 21 H 1.089613 3.598885 4.364480 3.376784 3.383753 22 H 4.586824 1.125116 2.876280 5.105831 5.818812 23 H 3.500962 1.119199 3.430795 4.200855 5.091364 24 H 3.998326 3.435280 1.119615 3.102315 3.355461 25 H 4.812961 2.850579 1.125251 4.549753 4.894791 11 12 13 14 15 11 C 0.000000 12 O 1.218802 0.000000 13 O 3.404659 4.445027 0.000000 14 H 4.480988 4.737332 5.676797 0.000000 15 H 2.985758 3.162358 4.484703 1.815595 0.000000 16 H 4.253431 4.858988 5.854628 3.903972 4.240462 17 H 5.105710 5.615055 6.403653 2.807903 3.893385 18 H 4.055882 5.168441 2.791037 4.197953 3.927286 19 H 2.600212 2.781943 5.179909 2.891943 2.410418 20 H 3.376731 4.564861 2.939853 5.339044 4.717775 21 H 2.271704 2.938587 4.565085 4.744922 4.005587 22 H 5.560048 6.408638 5.623926 3.607826 4.518413 23 H 4.774476 5.775199 4.827749 4.524905 4.809012 24 H 3.876447 4.603386 3.262823 2.849618 2.327008 25 H 5.039980 5.702212 4.832360 2.134775 2.898157 16 17 18 19 20 16 H 0.000000 17 H 1.816092 0.000000 18 H 4.014584 4.187186 0.000000 19 H 2.436552 2.923225 4.276165 0.000000 20 H 3.606270 4.681681 2.187087 4.067388 0.000000 21 H 2.539287 4.014284 4.060838 2.185788 2.744638 22 H 2.854076 2.130158 2.915622 4.208680 3.971817 23 H 2.331181 2.893009 2.437898 3.960670 2.468417 24 H 4.866290 4.452037 2.411775 4.009842 4.073048 25 H 4.449207 3.428812 2.915265 4.179458 4.758006 21 22 23 24 25 21 H 0.000000 22 H 4.653333 0.000000 23 H 3.510591 1.814737 0.000000 24 H 4.809730 3.898541 4.244754 0.000000 25 H 5.324238 2.794348 3.887123 1.816483 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.329604 0.788346 1.453330 2 6 0 -2.378949 0.796722 -0.796598 3 6 0 -1.424158 -1.341163 0.124004 4 6 0 -1.413462 1.339701 0.124605 5 6 0 0.769994 -0.683554 -1.245896 6 6 0 0.767477 0.676031 -1.248433 7 6 0 -2.359402 -0.790318 -0.823967 8 6 0 -1.380556 -0.794016 1.456344 9 6 0 1.675053 -1.137041 -0.149151 10 8 0 2.206877 0.002309 0.489231 11 6 0 1.669609 1.136940 -0.152721 12 8 0 2.014452 2.224303 0.276469 13 8 0 2.028068 -2.220700 0.282558 14 1 0 -2.222817 1.091778 2.066790 15 1 0 -0.409327 1.134163 1.990354 16 1 0 -2.236255 1.185737 -1.836027 17 1 0 -3.425485 1.050223 -0.470173 18 1 0 -0.726099 -2.135778 -0.161556 19 1 0 -0.729075 2.140360 -0.176543 20 1 0 0.297538 -1.378309 -1.939689 21 1 0 0.294209 1.366320 -1.946125 22 1 0 -3.414048 -1.078098 -0.557903 23 1 0 -2.158644 -1.143949 -1.866678 24 1 0 -0.515584 -1.189730 2.046913 25 1 0 -2.325604 -1.039903 2.015463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1504457 0.7182685 0.5895813 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1945060960 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001541 0.000285 -0.001198 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.698680745006E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9999 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 -0.000039228 0.000268533 0.000724852 2 6 -0.000053398 0.000037992 -0.000121702 3 6 -0.000162524 -0.000102831 -0.000385208 4 6 0.000185606 -0.000247862 -0.000722626 5 6 -0.000155676 -0.000062957 0.000384806 6 6 0.000085914 0.000254175 0.000060236 7 6 0.000019021 -0.000052862 0.000105304 8 6 0.000043397 0.000010979 0.000316970 9 6 0.000078473 -0.000116654 -0.000259998 10 8 -0.000041862 -0.000161957 0.000004869 11 6 0.000054500 -0.000074178 -0.000032672 12 8 0.000015174 0.000093609 -0.000004068 13 8 0.000140249 0.000023191 -0.000070199 14 1 0.000016884 0.000070689 0.000016803 15 1 -0.000058220 0.000029434 0.000032555 16 1 0.000018930 0.000029330 -0.000021448 17 1 -0.000031997 -0.000012513 -0.000021919 18 1 0.000151772 0.000095572 0.000001991 19 1 -0.000096674 -0.000006581 -0.000021447 20 1 -0.000104138 0.000014654 -0.000016301 21 1 0.000006197 0.000013953 0.000012149 22 1 -0.000015031 0.000025656 -0.000015772 23 1 0.000010405 -0.000078481 0.000004693 24 1 -0.000063112 -0.000032499 0.000002880 25 1 -0.000004662 -0.000018390 0.000025252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724852 RMS 0.000164548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777231 RMS 0.000083406 Search for a saddle point. Step number 68 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 51 54 55 62 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02715 0.00012 0.00177 0.00209 0.00265 Eigenvalues --- 0.00578 0.01081 0.01216 0.01336 0.01775 Eigenvalues --- 0.02265 0.02482 0.03000 0.03329 0.03399 Eigenvalues --- 0.03583 0.03681 0.03806 0.03857 0.03994 Eigenvalues --- 0.04065 0.04153 0.04278 0.04429 0.04651 Eigenvalues --- 0.04915 0.05162 0.05474 0.06244 0.06544 Eigenvalues --- 0.06831 0.07194 0.07530 0.08555 0.08800 Eigenvalues --- 0.09385 0.09460 0.11579 0.11905 0.12796 Eigenvalues --- 0.14438 0.16802 0.16897 0.25216 0.28638 Eigenvalues --- 0.29185 0.34715 0.35121 0.36495 0.36785 Eigenvalues --- 0.37530 0.37696 0.37799 0.38074 0.38134 Eigenvalues --- 0.38344 0.38987 0.39421 0.40636 0.43305 Eigenvalues --- 0.43657 0.45011 0.45372 0.50765 0.51948 Eigenvalues --- 0.69492 0.94257 1.29246 1.31089 Eigenvectors required to have negative eigenvalues: R9 R13 D53 D63 D54 1 0.55406 0.53251 0.18256 -0.16615 0.15561 D61 D62 D52 A15 D27 1 -0.14266 -0.14124 0.13767 -0.13728 -0.13303 RFO step: Lambda0=6.486735576D-07 Lambda=-1.48999874D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02068176 RMS(Int)= 0.00027425 Iteration 2 RMS(Cart)= 0.00033359 RMS(Int)= 0.00007640 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72313 0.00078 0.00000 0.00108 0.00108 2.72421 R2 2.99179 -0.00007 0.00000 0.00026 0.00026 2.99205 R3 2.12645 0.00001 0.00000 -0.00016 -0.00016 2.12629 R4 2.11691 0.00006 0.00000 -0.00052 -0.00052 2.11639 R5 2.72252 -0.00001 0.00000 -0.00023 -0.00023 2.72229 R6 2.99974 -0.00011 0.00000 0.00023 0.00022 2.99997 R7 2.11456 0.00000 0.00000 0.00018 0.00018 2.11474 R8 2.12630 -0.00003 0.00000 -0.00012 -0.00012 2.12618 R9 5.04361 0.00001 0.00000 -0.00171 -0.00170 5.04192 R10 2.72328 0.00002 0.00000 -0.00082 -0.00083 2.72245 R11 2.72304 0.00037 0.00000 0.00088 0.00088 2.72393 R12 2.07030 -0.00002 0.00000 0.00002 0.00002 2.07032 R13 5.02901 -0.00011 0.00000 0.00962 0.00961 5.03862 R14 2.07020 0.00007 0.00000 0.00011 0.00011 2.07031 R15 2.56925 -0.00023 0.00000 -0.00053 -0.00051 2.56874 R16 2.82047 -0.00039 0.00000 -0.00079 -0.00079 2.81967 R17 2.05906 -0.00003 0.00000 -0.00001 -0.00001 2.05905 R18 2.81998 -0.00008 0.00000 -0.00014 -0.00014 2.81984 R19 2.05907 -0.00001 0.00000 0.00002 0.00002 2.05909 R20 2.12616 -0.00001 0.00000 -0.00002 -0.00002 2.12614 R21 2.11498 -0.00002 0.00000 -0.00016 -0.00016 2.11482 R22 2.11577 0.00003 0.00000 0.00056 0.00056 2.11632 R23 2.12642 0.00000 0.00000 -0.00013 -0.00013 2.12629 R24 2.66477 0.00010 0.00000 0.00007 0.00006 2.66483 R25 2.30307 -0.00002 0.00000 0.00000 0.00000 2.30307 R26 2.66455 -0.00007 0.00000 0.00017 0.00016 2.66470 R27 2.30320 -0.00008 0.00000 -0.00014 -0.00014 2.30306 A1 1.96308 -0.00014 0.00000 -0.00128 -0.00171 1.96136 A2 1.93191 0.00008 0.00000 -0.00096 -0.00086 1.93105 A3 1.95166 0.00006 0.00000 0.00231 0.00244 1.95410 A4 1.81618 -0.00001 0.00000 0.00119 0.00130 1.81748 A5 1.91142 0.00003 0.00000 -0.00274 -0.00258 1.90884 A6 1.88337 -0.00001 0.00000 0.00147 0.00141 1.88478 A7 1.96013 -0.00003 0.00000 0.00005 -0.00027 1.95986 A8 1.95786 0.00005 0.00000 -0.00051 -0.00041 1.95745 A9 1.93146 -0.00001 0.00000 0.00089 0.00096 1.93243 A10 1.90709 -0.00002 0.00000 0.00126 0.00138 1.90847 A11 1.81491 0.00002 0.00000 -0.00078 -0.00070 1.81422 A12 1.88574 -0.00001 0.00000 -0.00095 -0.00100 1.88474 A13 1.67268 -0.00004 0.00000 0.00926 0.00932 1.68201 A14 1.93493 0.00001 0.00000 -0.01036 -0.01041 1.92452 A15 1.07140 0.00005 0.00000 0.00299 0.00302 1.07442 A16 2.07455 0.00005 0.00000 0.00176 0.00166 2.07621 A17 2.11682 -0.00003 0.00000 -0.00073 -0.00071 2.11611 A18 2.09108 -0.00002 0.00000 -0.00089 -0.00081 2.09027 A19 2.07646 0.00006 0.00000 -0.00007 -0.00017 2.07629 A20 1.90988 -0.00002 0.00000 0.01366 0.01361 1.92349 A21 2.09065 -0.00005 0.00000 -0.00073 -0.00064 2.09001 A22 1.69644 -0.00001 0.00000 -0.01170 -0.01164 1.68480 A23 2.11570 -0.00002 0.00000 0.00068 0.00067 2.11637 A24 1.07976 -0.00001 0.00000 -0.00523 -0.00518 1.07459 A25 1.81917 0.00000 0.00000 0.00298 0.00293 1.82210 A26 1.61730 -0.00003 0.00000 -0.00307 -0.00305 1.61425 A27 1.38294 0.00003 0.00000 0.00051 0.00053 1.38347 A28 1.88213 0.00008 0.00000 0.00020 0.00019 1.88232 A29 2.25962 -0.00004 0.00000 -0.00002 -0.00001 2.25961 A30 2.13778 -0.00005 0.00000 -0.00024 -0.00025 2.13753 A31 1.82341 0.00006 0.00000 -0.00334 -0.00340 1.82001 A32 1.61038 -0.00002 0.00000 0.00312 0.00314 1.61352 A33 1.38617 -0.00003 0.00000 -0.00034 -0.00031 1.38586 A34 1.88218 0.00003 0.00000 0.00012 0.00011 1.88229 A35 2.25947 -0.00002 0.00000 0.00011 0.00012 2.25959 A36 2.13775 -0.00001 0.00000 -0.00015 -0.00016 2.13759 A37 1.95930 0.00008 0.00000 0.00085 0.00053 1.95983 A38 1.81327 0.00002 0.00000 0.00082 0.00091 1.81418 A39 1.91152 -0.00010 0.00000 -0.00285 -0.00273 1.90879 A40 1.93372 -0.00003 0.00000 -0.00087 -0.00080 1.93292 A41 1.95591 0.00002 0.00000 0.00105 0.00115 1.95706 A42 1.88351 0.00001 0.00000 0.00095 0.00091 1.88441 A43 1.95921 0.00000 0.00000 0.00216 0.00174 1.96095 A44 1.90646 -0.00001 0.00000 0.00165 0.00182 1.90828 A45 1.81974 -0.00004 0.00000 -0.00192 -0.00182 1.81792 A46 1.95723 0.00000 0.00000 -0.00283 -0.00271 1.95451 A47 1.92948 0.00003 0.00000 0.00137 0.00148 1.93095 A48 1.88548 0.00001 0.00000 -0.00041 -0.00047 1.88501 A49 1.89217 0.00001 0.00000 0.00002 0.00003 1.89220 A50 2.35478 -0.00017 0.00000 -0.00096 -0.00097 2.35381 A51 2.03624 0.00016 0.00000 0.00094 0.00094 2.03718 A52 1.87586 -0.00007 0.00000 -0.00010 -0.00011 1.87575 A53 1.89242 -0.00005 0.00000 -0.00024 -0.00024 1.89218 A54 2.35345 0.00008 0.00000 0.00054 0.00053 2.35398 A55 2.03732 -0.00003 0.00000 -0.00029 -0.00030 2.03702 D1 0.76669 -0.00002 0.00000 0.03022 0.03016 0.79685 D2 -1.15867 -0.00002 0.00000 0.03541 0.03539 -1.12328 D3 -2.34589 0.00001 0.00000 0.03511 0.03509 -2.31079 D4 -1.25668 0.00003 0.00000 0.03015 0.03016 -1.22652 D5 3.10115 0.00003 0.00000 0.03535 0.03539 3.13654 D6 1.91393 0.00006 0.00000 0.03504 0.03509 1.94903 D7 2.92597 -0.00004 0.00000 0.02739 0.02732 2.95329 D8 1.00062 -0.00004 0.00000 0.03258 0.03255 1.03316 D9 -0.18660 -0.00001 0.00000 0.03227 0.03225 -0.15435 D10 0.05687 0.00000 0.00000 -0.05090 -0.05089 0.00598 D11 2.23910 0.00000 0.00000 -0.05180 -0.05180 2.18730 D12 -2.03220 -0.00001 0.00000 -0.05250 -0.05246 -2.08466 D13 2.14870 0.00002 0.00000 -0.05200 -0.05203 2.09668 D14 -1.95225 0.00001 0.00000 -0.05289 -0.05294 -2.00519 D15 0.05963 0.00000 0.00000 -0.05360 -0.05359 0.00604 D16 -2.12463 0.00001 0.00000 -0.05091 -0.05089 -2.17552 D17 0.05760 0.00000 0.00000 -0.05181 -0.05181 0.00580 D18 2.06949 -0.00001 0.00000 -0.05252 -0.05246 2.01703 D19 -0.82164 0.00001 0.00000 0.01935 0.01940 -0.80224 D20 1.21947 0.00000 0.00000 0.02795 0.02794 1.24741 D21 2.29050 -0.00002 0.00000 0.01436 0.01437 2.30487 D22 -2.97770 0.00003 0.00000 0.01803 0.01810 -2.95960 D23 -0.93660 0.00001 0.00000 0.02664 0.02664 -0.90996 D24 0.13444 0.00000 0.00000 0.01305 0.01307 0.14751 D25 1.19804 0.00002 0.00000 0.01897 0.01898 1.21702 D26 -3.04404 0.00000 0.00000 0.02757 0.02752 -3.01652 D27 -1.97300 -0.00001 0.00000 0.01399 0.01395 -1.95905 D28 0.04739 -0.00002 0.00000 -0.04215 -0.04215 0.00523 D29 2.13762 -0.00001 0.00000 -0.04225 -0.04228 2.09534 D30 -2.13699 -0.00003 0.00000 -0.04199 -0.04197 -2.17897 D31 2.23157 0.00000 0.00000 -0.04183 -0.04185 2.18972 D32 -1.96138 0.00002 0.00000 -0.04193 -0.04197 -2.00336 D33 0.04720 -0.00001 0.00000 -0.04167 -0.04167 0.00552 D34 -2.04158 -0.00001 0.00000 -0.04276 -0.04274 -2.08433 D35 0.04865 0.00001 0.00000 -0.04286 -0.04286 0.00578 D36 2.05723 -0.00002 0.00000 -0.04260 -0.04256 2.01466 D37 1.13201 -0.00004 0.00000 0.00029 0.00024 1.13225 D38 3.03717 0.00004 0.00000 0.00003 -0.00004 3.03714 D39 -1.10662 -0.00001 0.00000 0.00035 0.00027 -1.10634 D40 -1.03106 -0.00008 0.00000 -0.00268 -0.00255 -1.03362 D41 0.87410 0.00000 0.00000 -0.00294 -0.00283 0.87127 D42 3.01350 -0.00005 0.00000 -0.00261 -0.00252 3.01098 D43 -3.01131 -0.00006 0.00000 -0.00663 -0.00661 -3.01792 D44 -1.10615 0.00001 0.00000 -0.00689 -0.00688 -1.11303 D45 1.03325 -0.00003 0.00000 -0.00657 -0.00657 1.02667 D46 -1.27782 0.00005 0.00000 0.02606 0.02607 -1.25175 D47 2.98681 0.00000 0.00000 0.02507 0.02512 3.01193 D48 0.88198 -0.00001 0.00000 0.02374 0.02373 0.90571 D49 0.77676 0.00005 0.00000 0.02049 0.02044 0.79720 D50 -1.24179 0.00000 0.00000 0.01950 0.01949 -1.22230 D51 2.93656 0.00000 0.00000 0.01817 0.01811 2.95467 D52 -2.32367 0.00001 0.00000 0.01636 0.01637 -2.30730 D53 1.94097 -0.00004 0.00000 0.01537 0.01541 1.95638 D54 -0.16387 -0.00005 0.00000 0.01405 0.01403 -0.14984 D55 1.07874 0.00001 0.00000 0.03475 0.03478 1.11352 D56 -1.07531 0.00002 0.00000 0.03309 0.03312 -1.04219 D57 3.10259 -0.00002 0.00000 0.03457 0.03453 3.13712 D58 -0.83299 0.00002 0.00000 0.02920 0.02928 -0.80371 D59 -2.98703 0.00003 0.00000 0.02754 0.02762 -2.95941 D60 1.19086 -0.00001 0.00000 0.02903 0.02903 1.21990 D61 2.26806 0.00006 0.00000 0.03327 0.03330 2.30136 D62 0.11402 0.00007 0.00000 0.03161 0.03164 0.14566 D63 -1.99127 0.00004 0.00000 0.03310 0.03305 -1.95822 D64 1.03321 0.00006 0.00000 -0.00211 -0.00223 1.03098 D65 -0.87059 0.00003 0.00000 -0.00269 -0.00280 -0.87339 D66 -3.01109 0.00003 0.00000 -0.00195 -0.00205 -3.01313 D67 -1.13470 0.00001 0.00000 -0.00140 -0.00133 -1.13604 D68 -3.03851 -0.00002 0.00000 -0.00198 -0.00190 -3.04040 D69 1.10418 -0.00002 0.00000 -0.00124 -0.00115 1.10304 D70 3.02507 0.00002 0.00000 -0.00957 -0.00961 3.01546 D71 1.12126 -0.00001 0.00000 -0.01015 -0.01017 1.11109 D72 -1.01923 -0.00001 0.00000 -0.00941 -0.00942 -1.02865 D73 0.00506 -0.00002 0.00000 -0.00299 -0.00299 0.00207 D74 1.70221 -0.00001 0.00000 -0.00074 -0.00074 1.70146 D75 -1.53263 -0.00002 0.00000 0.00015 0.00016 -1.53247 D76 -1.69812 -0.00001 0.00000 -0.00076 -0.00076 -1.69888 D77 -0.00097 0.00000 0.00000 0.00149 0.00149 0.00051 D78 3.04737 -0.00001 0.00000 0.00238 0.00239 3.04977 D79 1.53509 0.00001 0.00000 0.00009 0.00008 1.53518 D80 -3.05095 0.00002 0.00000 0.00234 0.00233 -3.04861 D81 -0.00260 0.00002 0.00000 0.00324 0.00324 0.00064 D82 -1.85097 0.00000 0.00000 -0.00441 -0.00437 -1.85533 D83 1.29062 -0.00002 0.00000 -0.00660 -0.00657 1.28405 D84 -0.00314 0.00000 0.00000 -0.00229 -0.00230 -0.00544 D85 3.13844 -0.00002 0.00000 -0.00448 -0.00450 3.13395 D86 3.05462 -0.00002 0.00000 -0.00306 -0.00306 3.05156 D87 -0.08698 -0.00004 0.00000 -0.00525 -0.00526 -0.09224 D88 1.85471 0.00006 0.00000 -0.00266 -0.00271 1.85200 D89 -1.28431 0.00005 0.00000 -0.00344 -0.00348 -1.28779 D90 0.00478 0.00000 0.00000 -0.00022 -0.00021 0.00458 D91 -3.13424 -0.00001 0.00000 -0.00100 -0.00098 -3.13521 D92 -3.05148 0.00001 0.00000 -0.00105 -0.00105 -3.05254 D93 0.09268 -0.00001 0.00000 -0.00183 -0.00182 0.09086 D94 0.00609 0.00000 0.00000 0.00212 0.00213 0.00822 D95 -3.13550 0.00002 0.00000 0.00385 0.00387 -3.13163 D96 -0.00667 0.00000 0.00000 -0.00122 -0.00124 -0.00791 D97 3.13288 0.00001 0.00000 -0.00060 -0.00062 3.13225 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.090656 0.001800 NO RMS Displacement 0.020674 0.001200 NO Predicted change in Energy=-7.635469D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251786 -0.487479 2.250052 2 6 0 3.239897 -0.934963 0.016650 3 6 0 2.488211 1.394335 0.599724 4 6 0 2.254848 -1.242300 1.021876 5 6 0 0.235092 0.717478 -0.658809 6 6 0 0.118290 -0.620131 -0.446899 7 6 0 3.375232 0.626410 -0.236330 8 6 0 2.394321 1.069619 2.000970 9 6 0 -0.614632 1.416149 0.349264 10 8 0 -1.240086 0.443087 1.155822 11 6 0 -0.810655 -0.821534 0.703381 12 8 0 -1.246531 -1.792706 1.296784 13 8 0 -0.862727 2.581665 0.604869 14 1 0 3.148088 -0.748424 2.878220 15 1 0 1.333107 -0.683506 2.859867 16 1 0 3.027857 -1.450732 -0.953581 17 1 0 4.266500 -1.244434 0.357562 18 1 0 1.863347 2.192062 0.183253 19 1 0 1.493985 -2.012779 0.855428 20 1 0 0.758681 1.249861 -1.452320 21 1 0 0.523321 -1.450770 -1.024196 22 1 0 4.449695 0.849212 0.012163 23 1 0 3.220726 0.840913 -1.323771 24 1 0 1.545628 1.604075 2.499239 25 1 0 3.343493 1.348363 2.537076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482879 0.000000 3 C 2.514101 2.516076 0.000000 4 C 1.441590 1.440575 2.680395 0.000000 5 C 3.739043 3.495090 2.668067 3.277932 0.000000 6 C 3.441358 3.171502 3.281770 2.666322 1.359318 7 C 2.947028 1.587514 1.440660 2.516033 3.169741 8 C 1.583323 2.944635 1.441440 2.514567 3.443936 9 C 3.931049 4.527224 3.113011 3.969090 1.492108 10 O 3.775773 4.823586 3.887713 3.882400 2.354639 11 C 3.447075 4.109919 3.975341 3.110593 2.306015 12 O 3.853642 4.743680 4.958974 3.555021 3.510068 13 O 4.671880 5.435457 3.555075 4.951351 2.505451 14 H 1.125186 2.869113 3.196623 2.118444 4.810923 15 H 1.119944 3.432633 3.280235 2.130744 3.943282 16 H 3.434153 1.119074 3.286089 2.131530 3.547895 17 H 2.865933 1.125126 3.191247 2.118505 4.597212 18 H 3.406241 3.420662 1.095568 3.556881 2.352590 19 H 2.201313 2.216629 3.558412 1.095561 3.366307 20 H 4.353764 3.617701 2.687569 3.817201 1.089604 21 H 3.825731 2.954522 3.820017 2.688504 2.217630 22 H 3.409647 2.155669 2.118917 3.195512 4.269711 23 H 3.933914 2.225046 2.131358 3.282492 3.061277 24 H 2.221565 3.934528 2.130871 3.284425 3.532255 25 H 2.155116 3.402478 2.118243 3.192572 4.502649 6 7 8 9 10 6 C 0.000000 7 C 3.493690 0.000000 8 C 3.745348 2.482767 0.000000 9 C 2.305968 4.109212 3.449930 0.000000 10 O 2.354640 4.824194 3.783613 1.410170 0.000000 11 C 1.492195 4.527830 3.941075 2.273995 1.410100 12 O 2.505614 5.437210 4.684505 3.404973 2.240242 13 O 3.510001 4.742460 3.852758 1.218734 2.240417 14 H 4.500283 3.412064 2.154765 5.023849 4.862347 15 H 3.523422 3.933522 2.222010 3.808591 3.285468 16 H 3.067932 2.224778 3.934833 4.814991 5.123619 17 H 4.271365 2.155719 3.400101 5.559157 5.814416 18 H 3.369086 2.216554 2.201342 2.601919 3.692709 19 H 2.351183 3.419991 3.409406 4.057094 3.687364 20 H 2.217620 2.951891 3.825313 2.271419 3.383542 21 H 1.089626 3.615080 4.359431 3.376471 3.383604 22 H 4.596822 1.125105 2.868535 5.107100 5.817774 23 H 3.539584 1.119112 3.433534 4.223733 5.119130 24 H 3.957791 3.433164 1.119909 3.053593 3.303462 25 H 4.814665 2.866008 1.125182 4.523037 4.872020 11 12 13 14 15 11 C 0.000000 12 O 1.218725 0.000000 13 O 3.405023 4.445355 0.000000 14 H 4.517401 4.785827 5.687200 0.000000 15 H 3.043879 3.213734 4.535201 1.816234 0.000000 16 H 4.227953 4.842673 5.815981 3.897485 4.243019 17 H 5.106460 5.619275 6.403840 2.801890 3.896276 18 H 4.062337 5.175874 2.785862 4.190449 3.964128 19 H 2.598758 2.784539 5.169698 2.902815 2.410524 20 H 3.376468 4.564610 2.938484 5.334415 4.760549 21 H 2.271553 2.938749 4.564594 4.755159 4.041089 22 H 5.562414 6.409132 5.619121 3.530000 4.491299 23 H 4.808857 5.810305 4.839882 4.493105 4.836299 24 H 3.828936 4.558527 3.216285 2.871543 2.325564 25 H 5.032676 5.698505 4.790275 2.133326 2.876515 16 17 18 19 20 16 H 0.000000 17 H 1.815460 0.000000 18 H 3.989790 4.197027 0.000000 19 H 2.437452 2.919771 4.274217 0.000000 20 H 3.562457 4.669259 2.187036 4.063396 0.000000 21 H 2.505531 3.995400 4.064952 2.188842 2.744466 22 H 2.871241 2.129839 2.919198 4.199798 3.991092 23 H 2.329350 2.875621 2.437048 3.984231 2.499085 24 H 4.842605 4.483741 2.410491 3.973212 4.044696 25 H 4.485448 3.510672 2.905708 4.188782 4.754601 21 22 23 24 25 21 H 0.000000 22 H 4.666944 0.000000 23 H 3.552119 1.815256 0.000000 24 H 4.774074 3.897303 4.243086 0.000000 25 H 5.335839 2.801432 3.895987 1.816353 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.353848 0.788941 1.457553 2 6 0 -2.366869 0.800118 -0.809241 3 6 0 -1.423731 -1.339120 0.120699 4 6 0 -1.415474 1.341254 0.127390 5 6 0 0.769461 -0.678698 -1.247634 6 6 0 0.772078 0.680617 -1.246453 7 6 0 -2.368897 -0.787379 -0.816181 8 6 0 -1.363428 -0.794349 1.453867 9 6 0 1.670902 -1.138733 -0.151206 10 8 0 2.208635 -0.003320 0.489308 11 6 0 1.675904 1.135255 -0.149617 12 8 0 2.025786 2.219832 0.282315 13 8 0 2.015403 -2.225510 0.279548 14 1 0 -2.271588 1.067886 2.045760 15 1 0 -0.457542 1.153629 2.021389 16 1 0 -2.195066 1.175190 -1.849496 17 1 0 -3.417341 1.071344 -0.511157 18 1 0 -0.732042 -2.136417 -0.172821 19 1 0 -0.721660 2.137776 -0.163175 20 1 0 0.295985 -1.369758 -1.944408 21 1 0 0.300805 1.374703 -1.941745 22 1 0 -3.421753 -1.058435 -0.526551 23 1 0 -2.192304 -1.154140 -1.858636 24 1 0 -0.474745 -1.171871 2.021243 25 1 0 -2.287918 -1.065351 2.035166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1498348 0.7177247 0.5893367 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1201951058 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000716 0.000420 0.000764 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699392670862E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 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 0.000011344 0.000000611 -0.000038456 2 6 0.000044783 0.000060471 -0.000013385 3 6 -0.000065267 -0.000038071 -0.000054769 4 6 -0.000027327 -0.000039076 0.000075924 5 6 0.000017857 -0.000000570 -0.000010574 6 6 0.000047888 0.000005004 0.000019986 7 6 0.000028565 -0.000045264 -0.000013501 8 6 -0.000008013 0.000000336 0.000035348 9 6 -0.000015736 0.000015865 -0.000000540 10 8 -0.000021240 0.000052331 0.000027037 11 6 0.000003412 0.000016406 -0.000021059 12 8 0.000005650 -0.000021259 0.000006237 13 8 -0.000020710 -0.000016201 0.000010329 14 1 -0.000004058 -0.000011638 0.000005717 15 1 -0.000002592 -0.000003451 -0.000000993 16 1 -0.000003402 -0.000000150 0.000001320 17 1 0.000005886 -0.000002367 -0.000012052 18 1 0.000004266 0.000016359 -0.000008755 19 1 -0.000003375 -0.000010091 -0.000031675 20 1 0.000010040 0.000011021 0.000002775 21 1 -0.000009920 -0.000005985 0.000012897 22 1 -0.000001594 -0.000001103 0.000003683 23 1 0.000002486 0.000002337 -0.000000780 24 1 0.000003462 -0.000001717 0.000004298 25 1 -0.000002403 0.000016199 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075924 RMS 0.000023357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053232 RMS 0.000011464 Search for a saddle point. Step number 69 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 50 51 54 55 56 61 62 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02713 0.00012 0.00164 0.00223 0.00293 Eigenvalues --- 0.00585 0.01065 0.01215 0.01332 0.01771 Eigenvalues --- 0.02262 0.02477 0.03000 0.03312 0.03397 Eigenvalues --- 0.03582 0.03681 0.03805 0.03854 0.03994 Eigenvalues --- 0.04063 0.04152 0.04274 0.04427 0.04641 Eigenvalues --- 0.04910 0.05159 0.05471 0.06242 0.06543 Eigenvalues --- 0.06828 0.07192 0.07529 0.08555 0.08799 Eigenvalues --- 0.09382 0.09460 0.11582 0.11889 0.12788 Eigenvalues --- 0.14426 0.16800 0.16874 0.25221 0.28645 Eigenvalues --- 0.29185 0.34735 0.35134 0.36519 0.36797 Eigenvalues --- 0.37531 0.37696 0.37799 0.38074 0.38135 Eigenvalues --- 0.38344 0.38987 0.39419 0.40639 0.43314 Eigenvalues --- 0.43669 0.45003 0.45369 0.50772 0.52001 Eigenvalues --- 0.69486 0.94212 1.29247 1.31089 Eigenvectors required to have negative eigenvalues: R9 R13 D53 D63 D54 1 -0.55823 -0.54016 -0.18038 0.16471 -0.15295 D61 D62 A15 D52 D27 1 0.14172 0.13960 0.13732 -0.13561 0.13539 RFO step: Lambda0=5.763482667D-08 Lambda=-5.19226593D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266656 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72421 -0.00003 0.00000 -0.00029 -0.00029 2.72392 R2 2.99205 0.00001 0.00000 0.00032 0.00032 2.99237 R3 2.12629 0.00000 0.00000 -0.00002 -0.00002 2.12627 R4 2.11639 0.00000 0.00000 -0.00003 -0.00003 2.11636 R5 2.72229 0.00005 0.00000 0.00009 0.00009 2.72238 R6 2.99997 -0.00003 0.00000 0.00015 0.00015 3.00011 R7 2.11474 0.00000 0.00000 0.00002 0.00002 2.11476 R8 2.12618 0.00000 0.00000 -0.00004 -0.00004 2.12614 R9 5.04192 -0.00003 0.00000 -0.00064 -0.00064 5.04127 R10 2.72245 0.00003 0.00000 -0.00006 -0.00006 2.72239 R11 2.72393 0.00004 0.00000 0.00000 0.00000 2.72393 R12 2.07032 0.00001 0.00000 0.00003 0.00003 2.07035 R13 5.03862 -0.00001 0.00000 0.00337 0.00337 5.04198 R14 2.07031 0.00001 0.00000 0.00001 0.00001 2.07032 R15 2.56874 0.00000 0.00000 -0.00002 -0.00001 2.56872 R16 2.81967 0.00004 0.00000 0.00027 0.00027 2.81995 R17 2.05905 0.00001 0.00000 0.00003 0.00003 2.05908 R18 2.81984 0.00001 0.00000 -0.00002 -0.00002 2.81982 R19 2.05909 -0.00001 0.00000 -0.00001 -0.00001 2.05909 R20 2.12614 0.00000 0.00000 -0.00001 -0.00001 2.12613 R21 2.11482 0.00000 0.00000 -0.00004 -0.00004 2.11477 R22 2.11632 0.00000 0.00000 0.00005 0.00005 2.11637 R23 2.12629 0.00000 0.00000 -0.00002 -0.00002 2.12626 R24 2.66483 -0.00001 0.00000 -0.00009 -0.00009 2.66474 R25 2.30307 -0.00001 0.00000 -0.00002 -0.00002 2.30306 R26 2.66470 0.00004 0.00000 0.00006 0.00006 2.66476 R27 2.30306 0.00002 0.00000 0.00000 0.00000 2.30305 A1 1.96136 0.00001 0.00000 -0.00024 -0.00024 1.96112 A2 1.93105 -0.00001 0.00000 0.00000 0.00000 1.93104 A3 1.95410 0.00000 0.00000 0.00028 0.00028 1.95438 A4 1.81748 0.00001 0.00000 0.00018 0.00018 1.81766 A5 1.90884 0.00000 0.00000 -0.00035 -0.00035 1.90849 A6 1.88478 0.00000 0.00000 0.00014 0.00014 1.88492 A7 1.95986 0.00000 0.00000 -0.00002 -0.00002 1.95983 A8 1.95745 0.00000 0.00000 -0.00017 -0.00017 1.95728 A9 1.93243 0.00000 0.00000 0.00031 0.00031 1.93274 A10 1.90847 -0.00001 0.00000 0.00008 0.00008 1.90855 A11 1.81422 0.00000 0.00000 -0.00011 -0.00011 1.81411 A12 1.88474 0.00000 0.00000 -0.00009 -0.00009 1.88466 A13 1.68201 0.00002 0.00000 0.00242 0.00242 1.68442 A14 1.92452 0.00000 0.00000 -0.00181 -0.00182 1.92271 A15 1.07442 -0.00001 0.00000 -0.00029 -0.00029 1.07413 A16 2.07621 -0.00001 0.00000 0.00003 0.00003 2.07624 A17 2.11611 0.00001 0.00000 0.00006 0.00006 2.11617 A18 2.09027 0.00000 0.00000 -0.00007 -0.00007 2.09020 A19 2.07629 0.00000 0.00000 -0.00021 -0.00022 2.07607 A20 1.92349 -0.00001 0.00000 -0.00001 -0.00001 1.92349 A21 2.09001 0.00001 0.00000 0.00027 0.00027 2.09028 A22 1.68480 0.00000 0.00000 0.00003 0.00003 1.68483 A23 2.11637 0.00000 0.00000 -0.00012 -0.00012 2.11626 A24 1.07459 0.00000 0.00000 -0.00161 -0.00161 1.07297 A25 1.82210 -0.00002 0.00000 0.00017 0.00017 1.82227 A26 1.61425 0.00002 0.00000 -0.00063 -0.00063 1.61362 A27 1.38347 0.00000 0.00000 0.00032 0.00032 1.38379 A28 1.88232 0.00000 0.00000 -0.00006 -0.00006 1.88226 A29 2.25961 0.00000 0.00000 -0.00012 -0.00012 2.25949 A30 2.13753 0.00000 0.00000 0.00019 0.00019 2.13772 A31 1.82001 0.00002 0.00000 -0.00029 -0.00029 1.81972 A32 1.61352 0.00001 0.00000 0.00036 0.00036 1.61388 A33 1.38586 -0.00002 0.00000 -0.00018 -0.00018 1.38568 A34 1.88229 -0.00001 0.00000 0.00004 0.00004 1.88233 A35 2.25959 0.00001 0.00000 0.00008 0.00008 2.25967 A36 2.13759 0.00000 0.00000 -0.00011 -0.00011 2.13748 A37 1.95983 0.00000 0.00000 -0.00001 -0.00001 1.95982 A38 1.81418 0.00000 0.00000 -0.00008 -0.00008 1.81409 A39 1.90879 0.00000 0.00000 -0.00017 -0.00017 1.90862 A40 1.93292 0.00000 0.00000 -0.00009 -0.00008 1.93284 A41 1.95706 -0.00001 0.00000 0.00015 0.00016 1.95722 A42 1.88441 0.00000 0.00000 0.00018 0.00018 1.88459 A43 1.96095 -0.00001 0.00000 0.00019 0.00019 1.96114 A44 1.90828 0.00000 0.00000 0.00023 0.00024 1.90852 A45 1.81792 0.00001 0.00000 -0.00028 -0.00028 1.81764 A46 1.95451 0.00000 0.00000 -0.00024 -0.00023 1.95428 A47 1.93095 0.00000 0.00000 0.00019 0.00019 1.93114 A48 1.88501 -0.00001 0.00000 -0.00011 -0.00011 1.88490 A49 1.89220 0.00001 0.00000 -0.00001 -0.00001 1.89218 A50 2.35381 0.00002 0.00000 0.00023 0.00023 2.35404 A51 2.03718 -0.00003 0.00000 -0.00021 -0.00022 2.03696 A52 1.87575 -0.00002 0.00000 0.00002 0.00002 1.87577 A53 1.89218 0.00002 0.00000 0.00002 0.00002 1.89220 A54 2.35398 -0.00002 0.00000 -0.00010 -0.00010 2.35388 A55 2.03702 0.00001 0.00000 0.00008 0.00008 2.03710 D1 0.79685 0.00000 0.00000 0.00362 0.00362 0.80047 D2 -1.12328 0.00001 0.00000 0.00372 0.00372 -1.11956 D3 -2.31079 0.00001 0.00000 0.00555 0.00555 -2.30524 D4 -1.22652 -0.00001 0.00000 0.00355 0.00355 -1.22297 D5 3.13654 0.00000 0.00000 0.00365 0.00365 3.14019 D6 1.94903 0.00000 0.00000 0.00548 0.00548 1.95451 D7 2.95329 0.00000 0.00000 0.00318 0.00318 2.95647 D8 1.03316 0.00001 0.00000 0.00328 0.00328 1.03645 D9 -0.15435 0.00000 0.00000 0.00512 0.00512 -0.14923 D10 0.00598 0.00000 0.00000 -0.00581 -0.00581 0.00017 D11 2.18730 0.00000 0.00000 -0.00580 -0.00580 2.18149 D12 -2.08466 0.00000 0.00000 -0.00597 -0.00597 -2.09062 D13 2.09668 0.00000 0.00000 -0.00583 -0.00583 2.09085 D14 -2.00519 0.00000 0.00000 -0.00582 -0.00582 -2.01102 D15 0.00604 0.00000 0.00000 -0.00599 -0.00599 0.00005 D16 -2.17552 0.00000 0.00000 -0.00573 -0.00573 -2.18125 D17 0.00580 0.00000 0.00000 -0.00573 -0.00573 0.00007 D18 2.01703 0.00000 0.00000 -0.00589 -0.00589 2.01114 D19 -0.80224 0.00000 0.00000 0.00189 0.00189 -0.80035 D20 1.24741 -0.00002 0.00000 0.00181 0.00181 1.24922 D21 2.30487 -0.00001 0.00000 -0.00006 -0.00006 2.30481 D22 -2.95960 0.00000 0.00000 0.00193 0.00193 -2.95767 D23 -0.90996 -0.00001 0.00000 0.00185 0.00185 -0.90811 D24 0.14751 0.00000 0.00000 -0.00003 -0.00003 0.14748 D25 1.21702 0.00000 0.00000 0.00194 0.00194 1.21896 D26 -3.01652 -0.00001 0.00000 0.00186 0.00186 -3.01466 D27 -1.95905 0.00000 0.00000 -0.00001 -0.00001 -1.95907 D28 0.00523 0.00000 0.00000 -0.00461 -0.00461 0.00062 D29 2.09534 0.00000 0.00000 -0.00476 -0.00476 2.09058 D30 -2.17897 0.00000 0.00000 -0.00467 -0.00467 -2.18364 D31 2.18972 -0.00001 0.00000 -0.00478 -0.00478 2.18493 D32 -2.00336 0.00000 0.00000 -0.00494 -0.00494 -2.00830 D33 0.00552 0.00000 0.00000 -0.00485 -0.00485 0.00067 D34 -2.08433 -0.00001 0.00000 -0.00490 -0.00490 -2.08923 D35 0.00578 -0.00001 0.00000 -0.00506 -0.00506 0.00073 D36 2.01466 -0.00001 0.00000 -0.00497 -0.00497 2.00970 D37 1.13225 0.00000 0.00000 0.00068 0.00068 1.13293 D38 3.03714 0.00000 0.00000 0.00046 0.00046 3.03760 D39 -1.10634 0.00000 0.00000 0.00075 0.00075 -1.10559 D40 -1.03362 0.00000 0.00000 0.00008 0.00008 -1.03354 D41 0.87127 0.00000 0.00000 -0.00014 -0.00014 0.87113 D42 3.01098 0.00000 0.00000 0.00015 0.00016 3.01113 D43 -3.01792 -0.00001 0.00000 -0.00057 -0.00057 -3.01849 D44 -1.11303 0.00000 0.00000 -0.00079 -0.00079 -1.11382 D45 1.02667 -0.00001 0.00000 -0.00050 -0.00050 1.02617 D46 -1.25175 0.00000 0.00000 0.00281 0.00281 -1.24894 D47 3.01193 0.00000 0.00000 0.00297 0.00297 3.01490 D48 0.90571 0.00000 0.00000 0.00269 0.00269 0.90840 D49 0.79720 0.00000 0.00000 0.00226 0.00226 0.79946 D50 -1.22230 0.00000 0.00000 0.00242 0.00242 -1.21988 D51 2.95467 0.00000 0.00000 0.00215 0.00215 2.95681 D52 -2.30730 -0.00001 0.00000 0.00163 0.00163 -2.30567 D53 1.95638 0.00000 0.00000 0.00179 0.00179 1.95817 D54 -0.14984 0.00000 0.00000 0.00152 0.00152 -0.14832 D55 1.11352 0.00001 0.00000 0.00508 0.00508 1.11859 D56 -1.04219 0.00001 0.00000 0.00480 0.00480 -1.03739 D57 3.13712 0.00002 0.00000 0.00497 0.00497 -3.14110 D58 -0.80371 -0.00001 0.00000 0.00326 0.00326 -0.80045 D59 -2.95941 -0.00001 0.00000 0.00298 0.00298 -2.95643 D60 1.21990 0.00000 0.00000 0.00315 0.00315 1.22304 D61 2.30136 0.00000 0.00000 0.00388 0.00388 2.30524 D62 0.14566 0.00000 0.00000 0.00360 0.00360 0.14926 D63 -1.95822 0.00001 0.00000 0.00377 0.00377 -1.95445 D64 1.03098 0.00000 0.00000 0.00119 0.00119 1.03217 D65 -0.87339 0.00000 0.00000 0.00109 0.00109 -0.87230 D66 -3.01313 0.00000 0.00000 0.00125 0.00125 -3.01188 D67 -1.13604 0.00001 0.00000 0.00142 0.00142 -1.13462 D68 -3.04040 0.00001 0.00000 0.00132 0.00132 -3.03909 D69 1.10304 0.00001 0.00000 0.00148 0.00148 1.10452 D70 3.01546 0.00001 0.00000 0.00124 0.00124 3.01670 D71 1.11109 0.00002 0.00000 0.00114 0.00114 1.11223 D72 -1.02865 0.00002 0.00000 0.00130 0.00130 -1.02735 D73 0.00207 0.00000 0.00000 -0.00127 -0.00127 0.00079 D74 1.70146 0.00002 0.00000 -0.00097 -0.00097 1.70049 D75 -1.53247 0.00001 0.00000 -0.00082 -0.00082 -1.53329 D76 -1.69888 -0.00001 0.00000 -0.00063 -0.00063 -1.69951 D77 0.00051 0.00000 0.00000 -0.00033 -0.00033 0.00018 D78 3.04977 -0.00001 0.00000 -0.00018 -0.00018 3.04959 D79 1.53518 -0.00001 0.00000 -0.00075 -0.00075 1.53443 D80 -3.04861 0.00000 0.00000 -0.00045 -0.00045 -3.04906 D81 0.00064 -0.00001 0.00000 -0.00029 -0.00029 0.00035 D82 -1.85533 0.00001 0.00000 0.00034 0.00034 -1.85499 D83 1.28405 0.00001 0.00000 0.00064 0.00064 1.28470 D84 -0.00544 0.00000 0.00000 0.00029 0.00029 -0.00515 D85 3.13395 0.00000 0.00000 0.00060 0.00060 3.13454 D86 3.05156 0.00000 0.00000 0.00038 0.00038 3.05194 D87 -0.09224 0.00000 0.00000 0.00068 0.00068 -0.09156 D88 1.85200 0.00002 0.00000 0.00009 0.00008 1.85208 D89 -1.28779 0.00002 0.00000 0.00004 0.00004 -1.28776 D90 0.00458 0.00000 0.00000 0.00026 0.00026 0.00484 D91 -3.13521 0.00000 0.00000 0.00021 0.00021 -3.13500 D92 -3.05254 0.00000 0.00000 0.00011 0.00011 -3.05242 D93 0.09086 0.00000 0.00000 0.00006 0.00006 0.09092 D94 0.00822 0.00000 0.00000 -0.00012 -0.00012 0.00809 D95 -3.13163 0.00000 0.00000 -0.00036 -0.00036 -3.13199 D96 -0.00791 0.00000 0.00000 -0.00007 -0.00007 -0.00798 D97 3.13225 0.00001 0.00000 -0.00004 -0.00004 3.13222 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.012817 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-2.308212D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254089 -0.488578 2.249754 2 6 0 3.240312 -0.935241 0.015632 3 6 0 2.487670 1.393690 0.599076 4 6 0 2.256065 -1.243075 1.021557 5 6 0 0.234600 0.717221 -0.659032 6 6 0 0.116805 -0.620146 -0.446197 7 6 0 3.377149 0.626466 -0.234955 8 6 0 2.391047 1.069114 2.000170 9 6 0 -0.614173 1.417233 0.349127 10 8 0 -1.239663 0.445179 1.156787 11 6 0 -0.811374 -0.820077 0.704946 12 8 0 -1.247386 -1.790593 1.299320 13 8 0 -0.861796 2.582994 0.604026 14 1 0 3.152926 -0.746871 2.875368 15 1 0 1.337656 -0.687073 2.862118 16 1 0 3.026340 -1.449236 -0.955127 17 1 0 4.267064 -1.246388 0.354495 18 1 0 1.863380 2.191209 0.181309 19 1 0 1.494114 -2.012381 0.854617 20 1 0 0.758367 1.248554 -1.453150 21 1 0 0.520714 -1.451550 -1.023173 22 1 0 4.450833 0.848447 0.017589 23 1 0 3.226415 0.842194 -1.322660 24 1 0 1.538845 1.600649 2.495624 25 1 0 3.337474 1.351729 2.539069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482629 0.000000 3 C 2.514405 2.516107 0.000000 4 C 1.441437 1.440621 2.680422 0.000000 5 C 3.740765 3.495727 2.667727 3.279247 0.000000 6 C 3.442883 3.173148 3.281635 2.668103 1.359310 7 C 2.945907 1.587591 1.440629 2.516115 3.172332 8 C 1.583495 2.945689 1.441441 2.514384 3.441721 9 C 3.933374 4.527959 3.111987 3.970853 1.492252 10 O 3.777933 4.824725 3.886351 3.884405 2.354709 11 C 3.448679 4.111518 3.974376 3.112612 2.306032 12 O 3.854723 4.745410 4.957887 3.556838 3.510065 13 O 4.674582 5.436127 3.554349 4.953201 2.505695 14 H 1.125174 2.867265 3.194695 2.118300 4.811670 15 H 1.119928 3.432808 3.282296 2.130794 3.948072 16 H 3.433729 1.119083 3.284499 2.131455 3.546127 17 H 2.866767 1.125104 3.193129 2.118749 4.598234 18 H 3.407694 3.420246 1.095584 3.557320 2.351964 19 H 2.201350 2.216605 3.557214 1.095568 3.365744 20 H 4.355033 3.617504 2.687598 3.817786 1.089620 21 H 3.826742 2.956672 3.820471 2.689949 2.217663 22 H 3.405273 2.155668 2.118826 3.193653 4.272196 23 H 3.934275 2.224970 2.131422 3.284094 3.067080 24 H 2.221912 3.933966 2.130727 3.282384 3.526096 25 H 2.155031 3.406964 2.118373 3.194573 4.500920 6 7 8 9 10 6 C 0.000000 7 C 3.496928 0.000000 8 C 3.743058 2.482764 0.000000 9 C 2.306031 4.110610 3.446517 0.000000 10 O 2.354672 4.825428 3.779238 1.410121 0.000000 11 C 1.492186 4.529859 3.937277 2.273995 1.410130 12 O 2.505552 5.438979 4.680524 3.404993 2.240324 13 O 3.510090 4.743474 3.849940 1.218724 2.240219 14 H 4.501875 3.407409 2.155049 5.025562 4.865114 15 H 3.527024 3.934053 2.221887 3.814822 3.291310 16 H 3.067865 2.224916 3.934395 4.813633 5.123258 17 H 4.272930 2.155686 3.404297 5.560700 5.816280 18 H 3.368679 2.216572 2.201315 2.601052 3.691755 19 H 2.351046 3.420015 3.407696 4.057419 3.688420 20 H 2.217565 2.954490 3.824038 2.271678 3.383683 21 H 1.089623 3.619207 4.358039 3.376551 3.383598 22 H 4.599528 1.125101 2.867410 5.107614 5.817400 23 H 3.546308 1.119090 3.433735 4.227962 5.123586 24 H 3.950751 3.432849 1.119933 3.045748 3.293585 25 H 4.813815 2.867540 1.125170 4.518369 4.866489 11 12 13 14 15 11 C 0.000000 12 O 1.218724 0.000000 13 O 3.404941 4.445265 0.000000 14 H 4.520151 4.789157 5.689024 0.000000 15 H 3.047854 3.215981 4.542016 1.816303 0.000000 16 H 4.228443 4.843944 5.814416 3.896412 4.243101 17 H 5.108335 5.621211 6.405594 2.801004 3.896465 18 H 4.061570 5.175090 2.785457 4.189654 3.968329 19 H 2.599859 2.786175 5.170163 2.904583 2.410597 20 H 3.376492 4.564598 2.938985 5.334014 4.764847 21 H 2.271477 2.938554 4.564719 4.756441 4.043180 22 H 5.563026 6.409139 5.619305 3.520867 4.487877 23 H 4.814361 5.815603 4.843137 4.489317 4.839260 24 H 3.819683 4.549148 3.210331 2.874076 2.325611 25 H 5.029284 5.694920 4.784796 2.133373 2.874083 16 17 18 19 20 16 H 0.000000 17 H 1.815393 0.000000 18 H 3.987079 4.198186 0.000000 19 H 2.437216 2.919952 4.273157 0.000000 20 H 3.559466 4.669397 2.186574 4.062119 0.000000 21 H 2.506551 3.996899 4.064877 2.188181 2.744435 22 H 2.873099 2.129697 2.919714 4.198468 3.994679 23 H 2.329326 2.873668 2.437136 3.986226 2.504679 24 H 4.839640 4.487007 2.410423 3.968487 4.040537 25 H 4.489055 3.519476 2.904602 4.189581 4.753972 21 22 23 24 25 21 H 0.000000 22 H 4.671082 0.000000 23 H 3.559744 1.815353 0.000000 24 H 4.768065 3.896940 4.242929 0.000000 25 H 5.336861 2.801914 3.896782 1.816292 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.356226 0.790245 1.456785 2 6 0 -2.368384 0.797734 -0.810135 3 6 0 -1.422031 -1.339344 0.121587 4 6 0 -1.417856 1.341070 0.126172 5 6 0 0.769919 -0.678584 -1.247909 6 6 0 0.772366 0.680724 -1.247016 7 6 0 -2.370518 -0.789853 -0.813208 8 6 0 -1.358827 -0.793245 1.454079 9 6 0 1.671448 -1.138233 -0.151193 10 8 0 2.208620 -0.002593 0.489282 11 6 0 1.675680 1.135757 -0.149936 12 8 0 2.025017 2.220544 0.281909 13 8 0 2.016648 -2.224712 0.279724 14 1 0 -2.276216 1.065705 2.043092 15 1 0 -0.462426 1.158854 2.022017 16 1 0 -2.195322 1.170349 -1.851074 17 1 0 -3.419231 1.069637 -0.514079 18 1 0 -0.730376 -2.136355 -0.172849 19 1 0 -0.723683 2.136791 -0.165758 20 1 0 0.296444 -1.369759 -1.944593 21 1 0 0.301213 1.374671 -1.942523 22 1 0 -3.422309 -1.060051 -0.518964 23 1 0 -2.197757 -1.158971 -1.855450 24 1 0 -0.466291 -1.166751 2.018103 25 1 0 -2.279752 -1.067662 2.039400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1499726 0.7175620 0.5891976 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1069659415 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000323 -0.000137 -0.000302 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699418188867E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9999 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 -0.000011850 0.000022249 0.000029787 2 6 0.000002059 0.000027763 -0.000021068 3 6 -0.000008673 -0.000021557 -0.000018634 4 6 0.000016057 -0.000012139 -0.000015582 5 6 -0.000042694 -0.000023651 0.000021601 6 6 0.000017476 0.000063882 0.000001904 7 6 -0.000001423 -0.000032099 0.000004594 8 6 -0.000001611 -0.000001171 0.000030310 9 6 0.000010411 -0.000020070 -0.000051129 10 8 -0.000015523 -0.000017100 0.000030207 11 6 -0.000007759 0.000006256 -0.000018723 12 8 0.000003257 0.000002076 0.000007024 13 8 0.000013523 0.000007352 -0.000012971 14 1 -0.000001743 -0.000000167 0.000006066 15 1 0.000003865 0.000003945 -0.000000137 16 1 -0.000001227 -0.000000515 -0.000000390 17 1 -0.000001134 -0.000004843 -0.000001879 18 1 0.000010823 -0.000003059 -0.000011081 19 1 0.000014461 -0.000013945 -0.000014285 20 1 -0.000003905 0.000018328 0.000015671 21 1 0.000005246 -0.000002505 0.000014701 22 1 -0.000000672 0.000003073 0.000000357 23 1 0.000000317 0.000001080 -0.000000880 24 1 0.000000040 -0.000006244 0.000003291 25 1 0.000000677 0.000003060 0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063882 RMS 0.000016677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047598 RMS 0.000009247 Search for a saddle point. Step number 70 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 50 51 54 55 56 61 62 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02694 0.00006 0.00168 0.00226 0.00298 Eigenvalues --- 0.00587 0.01007 0.01220 0.01327 0.01766 Eigenvalues --- 0.02255 0.02472 0.02996 0.03284 0.03394 Eigenvalues --- 0.03575 0.03680 0.03805 0.03852 0.03992 Eigenvalues --- 0.04062 0.04151 0.04270 0.04417 0.04619 Eigenvalues --- 0.04904 0.05153 0.05466 0.06232 0.06542 Eigenvalues --- 0.06824 0.07192 0.07528 0.08556 0.08803 Eigenvalues --- 0.09377 0.09462 0.11582 0.11888 0.12784 Eigenvalues --- 0.14426 0.16807 0.16870 0.25220 0.28653 Eigenvalues --- 0.29188 0.34742 0.35147 0.36544 0.36817 Eigenvalues --- 0.37531 0.37696 0.37799 0.38074 0.38136 Eigenvalues --- 0.38344 0.38989 0.39419 0.40644 0.43321 Eigenvalues --- 0.43679 0.45001 0.45370 0.50772 0.52047 Eigenvalues --- 0.69485 0.94175 1.29247 1.31088 Eigenvectors required to have negative eigenvalues: R9 R13 D53 D63 D54 1 -0.56079 -0.54382 -0.17794 0.16292 -0.15071 D61 D62 A15 D27 D52 1 0.14044 0.13813 0.13677 0.13519 -0.13388 RFO step: Lambda0=5.517617613D-13 Lambda=-4.27696262D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00565136 RMS(Int)= 0.00001882 Iteration 2 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72392 0.00004 0.00000 0.00006 0.00006 2.72398 R2 2.99237 -0.00001 0.00000 -0.00015 -0.00015 2.99222 R3 2.12627 0.00000 0.00000 0.00002 0.00002 2.12629 R4 2.11636 0.00000 0.00000 -0.00013 -0.00013 2.11623 R5 2.72238 0.00000 0.00000 0.00008 0.00008 2.72246 R6 3.00011 -0.00003 0.00000 -0.00014 -0.00014 2.99997 R7 2.11476 0.00000 0.00000 0.00007 0.00007 2.11483 R8 2.12614 0.00000 0.00000 -0.00002 -0.00002 2.12612 R9 5.04127 0.00000 0.00000 0.00010 0.00010 5.04137 R10 2.72239 0.00000 0.00000 -0.00012 -0.00012 2.72228 R11 2.72393 0.00003 0.00000 0.00023 0.00023 2.72416 R12 2.07035 0.00000 0.00000 0.00003 0.00003 2.07038 R13 5.04198 0.00001 0.00000 0.00173 0.00173 5.04371 R14 2.07032 0.00000 0.00000 0.00001 0.00001 2.07034 R15 2.56872 -0.00004 0.00000 -0.00028 -0.00028 2.56845 R16 2.81995 -0.00005 0.00000 -0.00037 -0.00037 2.81958 R17 2.05908 0.00000 0.00000 -0.00001 -0.00001 2.05907 R18 2.81982 0.00000 0.00000 0.00011 0.00011 2.81994 R19 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R20 2.12613 0.00000 0.00000 0.00000 0.00000 2.12614 R21 2.11477 0.00000 0.00000 -0.00002 -0.00002 2.11475 R22 2.11637 0.00000 0.00000 0.00011 0.00011 2.11648 R23 2.12626 0.00000 0.00000 0.00001 0.00001 2.12627 R24 2.66474 0.00002 0.00000 0.00011 0.00010 2.66485 R25 2.30306 0.00000 0.00000 0.00001 0.00001 2.30307 R26 2.66476 0.00000 0.00000 0.00003 0.00003 2.66479 R27 2.30305 0.00000 0.00000 -0.00003 -0.00003 2.30302 A1 1.96112 -0.00001 0.00000 -0.00043 -0.00046 1.96066 A2 1.93104 0.00000 0.00000 -0.00026 -0.00025 1.93079 A3 1.95438 0.00001 0.00000 0.00062 0.00063 1.95501 A4 1.81766 0.00000 0.00000 0.00050 0.00051 1.81816 A5 1.90849 0.00000 0.00000 -0.00056 -0.00055 1.90793 A6 1.88492 0.00000 0.00000 0.00013 0.00012 1.88504 A7 1.95983 0.00000 0.00000 -0.00008 -0.00010 1.95973 A8 1.95728 0.00000 0.00000 -0.00027 -0.00026 1.95702 A9 1.93274 0.00000 0.00000 0.00026 0.00026 1.93300 A10 1.90855 0.00000 0.00000 0.00048 0.00049 1.90904 A11 1.81411 0.00000 0.00000 -0.00007 -0.00006 1.81405 A12 1.88466 0.00000 0.00000 -0.00031 -0.00031 1.88435 A13 1.68442 0.00000 0.00000 0.00206 0.00206 1.68648 A14 1.92271 0.00001 0.00000 -0.00214 -0.00214 1.92056 A15 1.07413 -0.00001 0.00000 0.00030 0.00030 1.07443 A16 2.07624 0.00000 0.00000 0.00049 0.00048 2.07672 A17 2.11617 -0.00001 0.00000 -0.00041 -0.00040 2.11577 A18 2.09020 0.00000 0.00000 -0.00006 -0.00005 2.09015 A19 2.07607 0.00001 0.00000 0.00007 0.00006 2.07613 A20 1.92349 0.00000 0.00000 0.00275 0.00275 1.92624 A21 2.09028 0.00000 0.00000 0.00010 0.00011 2.09039 A22 1.68483 -0.00001 0.00000 -0.00288 -0.00288 1.68195 A23 2.11626 -0.00001 0.00000 -0.00019 -0.00018 2.11607 A24 1.07297 0.00001 0.00000 -0.00013 -0.00012 1.07285 A25 1.82227 -0.00001 0.00000 -0.00038 -0.00038 1.82188 A26 1.61362 0.00001 0.00000 -0.00006 -0.00006 1.61356 A27 1.38379 0.00000 0.00000 -0.00016 -0.00016 1.38363 A28 1.88226 0.00001 0.00000 0.00010 0.00010 1.88236 A29 2.25949 0.00000 0.00000 0.00047 0.00047 2.25996 A30 2.13772 -0.00002 0.00000 -0.00052 -0.00052 2.13720 A31 1.81972 0.00002 0.00000 0.00024 0.00024 1.81995 A32 1.61388 0.00001 0.00000 0.00211 0.00211 1.61599 A33 1.38568 -0.00002 0.00000 -0.00197 -0.00197 1.38371 A34 1.88233 0.00000 0.00000 -0.00005 -0.00005 1.88228 A35 2.25967 0.00000 0.00000 0.00008 0.00008 2.25976 A36 2.13748 0.00000 0.00000 -0.00004 -0.00004 2.13744 A37 1.95982 0.00001 0.00000 -0.00005 -0.00007 1.95974 A38 1.81409 0.00000 0.00000 0.00039 0.00039 1.81449 A39 1.90862 0.00000 0.00000 -0.00049 -0.00049 1.90813 A40 1.93284 0.00000 0.00000 -0.00025 -0.00024 1.93260 A41 1.95722 0.00000 0.00000 0.00025 0.00025 1.95747 A42 1.88459 0.00000 0.00000 0.00017 0.00017 1.88476 A43 1.96114 -0.00001 0.00000 0.00025 0.00022 1.96136 A44 1.90852 0.00000 0.00000 0.00053 0.00054 1.90906 A45 1.81764 0.00000 0.00000 -0.00020 -0.00019 1.81744 A46 1.95428 0.00000 0.00000 -0.00053 -0.00053 1.95375 A47 1.93114 0.00000 0.00000 0.00028 0.00029 1.93144 A48 1.88490 0.00000 0.00000 -0.00032 -0.00032 1.88458 A49 1.89218 0.00001 0.00000 0.00012 0.00013 1.89231 A50 2.35404 -0.00003 0.00000 -0.00045 -0.00045 2.35359 A51 2.03696 0.00002 0.00000 0.00033 0.00033 2.03729 A52 1.87577 -0.00003 0.00000 -0.00020 -0.00020 1.87557 A53 1.89220 0.00000 0.00000 0.00002 0.00002 1.89221 A54 2.35388 0.00000 0.00000 0.00002 0.00002 2.35390 A55 2.03710 -0.00001 0.00000 -0.00004 -0.00004 2.03706 D1 0.80047 0.00000 0.00000 0.00726 0.00726 0.80772 D2 -1.11956 0.00000 0.00000 0.00894 0.00894 -1.11062 D3 -2.30524 0.00000 0.00000 0.00778 0.00778 -2.29746 D4 -1.22297 0.00000 0.00000 0.00707 0.00707 -1.21590 D5 3.14019 0.00000 0.00000 0.00875 0.00876 -3.13424 D6 1.95451 0.00000 0.00000 0.00759 0.00760 1.96210 D7 2.95647 0.00000 0.00000 0.00667 0.00666 2.96313 D8 1.03645 0.00000 0.00000 0.00835 0.00835 1.04479 D9 -0.14923 0.00000 0.00000 0.00719 0.00719 -0.14205 D10 0.00017 0.00000 0.00000 -0.01282 -0.01282 -0.01265 D11 2.18149 0.00000 0.00000 -0.01293 -0.01293 2.16856 D12 -2.09062 0.00000 0.00000 -0.01317 -0.01316 -2.10379 D13 2.09085 0.00000 0.00000 -0.01304 -0.01305 2.07780 D14 -2.01102 0.00000 0.00000 -0.01316 -0.01316 -2.02418 D15 0.00005 0.00000 0.00000 -0.01339 -0.01339 -0.01334 D16 -2.18125 0.00000 0.00000 -0.01289 -0.01289 -2.19414 D17 0.00007 0.00000 0.00000 -0.01301 -0.01301 -0.01294 D18 2.01114 0.00000 0.00000 -0.01324 -0.01324 1.99790 D19 -0.80035 0.00000 0.00000 0.00542 0.00542 -0.79492 D20 1.24922 0.00000 0.00000 0.00683 0.00683 1.25605 D21 2.30481 0.00000 0.00000 0.00490 0.00490 2.30970 D22 -2.95767 0.00000 0.00000 0.00506 0.00506 -2.95261 D23 -0.90811 0.00000 0.00000 0.00647 0.00647 -0.90164 D24 0.14748 0.00000 0.00000 0.00453 0.00453 0.15202 D25 1.21896 0.00000 0.00000 0.00545 0.00545 1.22442 D26 -3.01466 0.00000 0.00000 0.00686 0.00686 -3.00780 D27 -1.95907 0.00000 0.00000 0.00493 0.00493 -1.95414 D28 0.00062 0.00000 0.00000 -0.01099 -0.01099 -0.01037 D29 2.09058 0.00000 0.00000 -0.01108 -0.01108 2.07950 D30 -2.18364 0.00000 0.00000 -0.01091 -0.01091 -2.19454 D31 2.18493 0.00000 0.00000 -0.01104 -0.01104 2.17389 D32 -2.00830 0.00000 0.00000 -0.01113 -0.01113 -2.01943 D33 0.00067 0.00000 0.00000 -0.01096 -0.01096 -0.01028 D34 -2.08923 0.00000 0.00000 -0.01122 -0.01122 -2.10044 D35 0.00073 0.00000 0.00000 -0.01131 -0.01131 -0.01058 D36 2.00970 0.00000 0.00000 -0.01113 -0.01113 1.99856 D37 1.13293 0.00000 0.00000 0.00221 0.00221 1.13513 D38 3.03760 0.00001 0.00000 0.00225 0.00224 3.03984 D39 -1.10559 0.00000 0.00000 0.00174 0.00173 -1.10385 D40 -1.03354 -0.00001 0.00000 0.00141 0.00142 -1.03211 D41 0.87113 0.00001 0.00000 0.00145 0.00146 0.87259 D42 3.01113 -0.00001 0.00000 0.00094 0.00095 3.01208 D43 -3.01849 -0.00001 0.00000 0.00051 0.00051 -3.01798 D44 -1.11382 0.00000 0.00000 0.00055 0.00055 -1.11327 D45 1.02617 -0.00001 0.00000 0.00004 0.00004 1.02622 D46 -1.24894 0.00000 0.00000 0.00625 0.00625 -1.24269 D47 3.01490 -0.00001 0.00000 0.00596 0.00596 3.02087 D48 0.90840 0.00000 0.00000 0.00575 0.00575 0.91415 D49 0.79946 0.00000 0.00000 0.00526 0.00525 0.80472 D50 -1.21988 0.00000 0.00000 0.00497 0.00497 -1.21491 D51 2.95681 0.00000 0.00000 0.00475 0.00475 2.96156 D52 -2.30567 0.00000 0.00000 0.00451 0.00451 -2.30116 D53 1.95817 0.00000 0.00000 0.00422 0.00423 1.96240 D54 -0.14832 0.00000 0.00000 0.00401 0.00401 -0.14431 D55 1.11859 0.00001 0.00000 0.00883 0.00884 1.12743 D56 -1.03739 0.00001 0.00000 0.00835 0.00835 -1.02903 D57 -3.14110 0.00001 0.00000 0.00892 0.00892 -3.13218 D58 -0.80045 0.00000 0.00000 0.00744 0.00745 -0.79300 D59 -2.95643 0.00000 0.00000 0.00696 0.00697 -2.94946 D60 1.22304 0.00000 0.00000 0.00753 0.00753 1.23057 D61 2.30524 0.00000 0.00000 0.00817 0.00817 2.31341 D62 0.14926 0.00000 0.00000 0.00768 0.00769 0.15695 D63 -1.95445 0.00000 0.00000 0.00825 0.00825 -1.94620 D64 1.03217 0.00001 0.00000 0.00139 0.00138 1.03355 D65 -0.87230 0.00000 0.00000 0.00081 0.00080 -0.87151 D66 -3.01188 0.00000 0.00000 0.00112 0.00112 -3.01076 D67 -1.13462 0.00000 0.00000 0.00175 0.00176 -1.13286 D68 -3.03909 0.00000 0.00000 0.00117 0.00117 -3.03791 D69 1.10452 0.00000 0.00000 0.00148 0.00149 1.10601 D70 3.01670 0.00001 0.00000 0.00030 0.00030 3.01699 D71 1.11223 0.00001 0.00000 -0.00029 -0.00029 1.11194 D72 -1.02735 0.00001 0.00000 0.00003 0.00003 -1.02732 D73 0.00079 0.00000 0.00000 -0.00268 -0.00268 -0.00188 D74 1.70049 0.00001 0.00000 -0.00030 -0.00030 1.70019 D75 -1.53329 0.00001 0.00000 -0.00030 -0.00030 -1.53359 D76 -1.69951 -0.00001 0.00000 -0.00251 -0.00251 -1.70202 D77 0.00018 0.00000 0.00000 -0.00013 -0.00013 0.00005 D78 3.04959 0.00000 0.00000 -0.00013 -0.00013 3.04946 D79 1.53443 -0.00001 0.00000 -0.00309 -0.00309 1.53134 D80 -3.04906 0.00000 0.00000 -0.00071 -0.00071 -3.04977 D81 0.00035 0.00000 0.00000 -0.00071 -0.00071 -0.00037 D82 -1.85499 0.00001 0.00000 0.00066 0.00067 -1.85433 D83 1.28470 0.00000 0.00000 0.00034 0.00034 1.28504 D84 -0.00515 0.00000 0.00000 0.00026 0.00025 -0.00489 D85 3.13454 0.00000 0.00000 -0.00007 -0.00007 3.13448 D86 3.05194 0.00000 0.00000 0.00085 0.00085 3.05279 D87 -0.09156 0.00000 0.00000 0.00052 0.00052 -0.09103 D88 1.85208 0.00002 0.00000 0.00094 0.00094 1.85302 D89 -1.28776 0.00002 0.00000 0.00114 0.00114 -1.28661 D90 0.00484 0.00000 0.00000 -0.00004 -0.00004 0.00480 D91 -3.13500 0.00000 0.00000 0.00016 0.00016 -3.13483 D92 -3.05242 0.00000 0.00000 -0.00004 -0.00004 -3.05246 D93 0.09092 0.00000 0.00000 0.00016 0.00016 0.09108 D94 0.00809 0.00000 0.00000 -0.00028 -0.00027 0.00782 D95 -3.13199 0.00000 0.00000 -0.00002 -0.00002 -3.13201 D96 -0.00798 0.00000 0.00000 0.00020 0.00020 -0.00778 D97 3.13222 0.00000 0.00000 0.00004 0.00004 3.13226 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.023969 0.001800 NO RMS Displacement 0.005651 0.001200 NO Predicted change in Energy=-2.141855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260440 -0.490239 2.250702 2 6 0 3.237812 -0.935312 0.012257 3 6 0 2.486977 1.392983 0.599796 4 6 0 2.257466 -1.243748 1.021863 5 6 0 0.234930 0.716031 -0.659993 6 6 0 0.116187 -0.620686 -0.444553 7 6 0 3.379498 0.626900 -0.231922 8 6 0 2.386121 1.068254 2.000683 9 6 0 -0.614376 1.418624 0.345627 10 8 0 -1.241164 0.448781 1.155034 11 6 0 -0.813229 -0.817672 0.706177 12 8 0 -1.250276 -1.786653 1.302260 13 8 0 -0.861181 2.585244 0.597396 14 1 0 3.165610 -0.743949 2.869039 15 1 0 1.349962 -0.693804 2.870122 16 1 0 3.016782 -1.444523 -0.959483 17 1 0 4.265130 -1.251989 0.344183 18 1 0 1.863858 2.190504 0.180252 19 1 0 1.494473 -2.012472 0.856971 20 1 0 0.760091 1.245894 -1.454168 21 1 0 0.520121 -1.453561 -1.019390 22 1 0 4.452126 0.846035 0.027513 23 1 0 3.235270 0.846333 -1.319755 24 1 0 1.527394 1.593828 2.491339 25 1 0 3.327453 1.358669 2.544343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482737 0.000000 3 C 2.514624 2.515932 0.000000 4 C 1.441468 1.440664 2.680142 0.000000 5 C 3.745654 3.492299 2.667779 3.280248 0.000000 6 C 3.446627 3.170521 3.281184 2.669018 1.359164 7 C 2.943419 1.587516 1.440567 2.516000 3.174822 8 C 1.583416 2.948473 1.441563 2.513960 3.439605 9 C 3.941781 4.526754 3.111857 3.974041 1.492056 10 O 3.787278 4.825233 3.885722 3.888805 2.354698 11 C 3.455461 4.111726 3.973621 3.116146 2.305928 12 O 3.860746 4.746769 4.956873 3.560565 3.509943 13 O 4.683645 5.434928 3.554103 4.956542 2.505284 14 H 1.125185 2.864094 3.190060 2.118155 4.813989 15 H 1.119862 3.433612 3.286618 2.131211 3.961394 16 H 3.433366 1.119120 3.280775 2.131339 3.535023 17 H 2.869470 1.125096 3.197349 2.118969 4.596083 18 H 3.410341 3.418582 1.095598 3.557713 2.352336 19 H 2.201451 2.216539 3.556448 1.095575 3.366357 20 H 4.357897 3.612085 2.687478 3.817221 1.089615 21 H 3.827558 2.952748 3.820091 2.688700 2.217573 22 H 3.395834 2.155920 2.118602 3.189429 4.274846 23 H 3.935084 2.224527 2.131536 3.287509 3.074785 24 H 2.222296 3.932928 2.130509 3.277835 3.517369 25 H 2.154809 3.417872 2.118689 3.199280 4.499384 6 7 8 9 10 6 C 0.000000 7 C 3.500126 0.000000 8 C 3.739559 2.483167 0.000000 9 C 2.305839 4.112350 3.444554 0.000000 10 O 2.354749 4.827618 3.775720 1.410176 0.000000 11 C 1.492246 4.532745 3.932976 2.273886 1.410144 12 O 2.505604 5.441853 4.675647 3.404896 2.240296 13 O 3.509829 4.744074 3.849083 1.218730 2.240496 14 H 4.504893 3.397195 2.155395 5.033153 4.876481 15 H 3.537600 3.935220 2.221351 3.833282 3.310734 16 H 3.058972 2.225242 3.933748 4.804814 5.117215 17 H 4.270172 2.155566 3.414410 5.562531 5.819739 18 H 3.368609 2.216283 2.201403 2.600921 3.691200 19 H 2.351745 3.421300 3.404994 4.059696 3.691926 20 H 2.217669 2.956067 3.822502 2.271180 3.383540 21 H 1.089624 3.622770 4.354578 3.376359 3.383660 22 H 4.601574 1.125103 2.865512 5.108669 5.817445 23 H 3.556234 1.119077 3.434474 4.233295 5.130408 24 H 3.938914 3.432403 1.119992 3.036768 3.280512 25 H 4.812856 2.871558 1.125173 4.513975 4.861105 11 12 13 14 15 11 C 0.000000 12 O 1.218707 0.000000 13 O 3.404993 4.445415 0.000000 14 H 4.529300 4.800216 5.697274 0.000000 15 H 3.062253 3.227033 4.561424 1.816341 0.000000 16 H 4.223310 4.841520 5.805299 3.894937 4.243553 17 H 5.109735 5.623475 6.408395 2.800347 3.897453 18 H 4.061098 5.174409 2.784899 4.187499 3.977276 19 H 2.603031 2.789789 5.172569 2.906933 2.410921 20 H 3.376497 4.564626 2.937907 5.332552 4.775967 21 H 2.271510 2.938590 4.564421 4.756263 4.048971 22 H 5.563494 6.408854 5.619684 3.501063 4.480508 23 H 4.823241 5.824748 4.845636 4.481054 4.845769 24 H 3.805345 4.533984 3.205498 2.879516 2.325558 25 H 5.025989 5.691347 4.779095 2.133688 2.868667 16 17 18 19 20 16 H 0.000000 17 H 1.815210 0.000000 18 H 3.980158 4.200445 0.000000 19 H 2.437109 2.918531 4.273102 0.000000 20 H 3.546225 4.664631 2.186760 4.061727 0.000000 21 H 2.497396 3.990621 4.064970 2.186887 2.744754 22 H 2.877678 2.130012 2.920626 4.196043 3.998298 23 H 2.329282 2.869191 2.436717 3.992653 2.510822 24 H 4.833014 4.494902 2.410467 3.959500 4.034456 25 H 4.497911 3.540547 2.902239 4.191853 4.753121 21 22 23 24 25 21 H 0.000000 22 H 4.673844 0.000000 23 H 3.570961 1.815453 0.000000 24 H 4.756721 3.896625 4.242643 0.000000 25 H 5.337598 2.803947 3.899005 1.816128 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.364875 0.793497 1.455345 2 6 0 -2.367018 0.792836 -0.816151 3 6 0 -1.419858 -1.339604 0.124861 4 6 0 -1.421671 1.340537 0.122922 5 6 0 0.770707 -0.678668 -1.246866 6 6 0 0.772163 0.680496 -1.246421 7 6 0 -2.371655 -0.794658 -0.809136 8 6 0 -1.353863 -0.789880 1.455857 9 6 0 1.673162 -1.137384 -0.150790 10 8 0 2.209860 -0.001285 0.489392 11 6 0 1.675794 1.136501 -0.149923 12 8 0 2.024507 2.221632 0.281515 13 8 0 2.019018 -2.223780 0.279828 14 1 0 -2.291415 1.062753 2.034193 15 1 0 -0.478278 1.170292 2.026363 16 1 0 -2.186567 1.159066 -1.858141 17 1 0 -3.419408 1.068178 -0.528919 18 1 0 -0.728066 -2.136662 -0.169175 19 1 0 -0.727443 2.136439 -0.168407 20 1 0 0.297046 -1.370809 -1.942458 21 1 0 0.300159 1.373943 -1.941852 22 1 0 -3.422413 -1.061734 -0.508413 23 1 0 -2.204033 -1.170136 -1.849930 24 1 0 -0.455040 -1.155125 2.015406 25 1 0 -2.268928 -1.070777 2.047269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1499896 0.7170815 0.5888782 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0632533867 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000795 0.000136 -0.000484 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699398872052E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9999 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 0.000004162 -0.000022941 -0.000051362 2 6 0.000013828 0.000026087 0.000017383 3 6 0.000019682 0.000043905 0.000017349 4 6 -0.000005802 -0.000042162 0.000062164 5 6 0.000062822 0.000056129 -0.000090529 6 6 -0.000037161 -0.000098243 0.000011148 7 6 -0.000006919 -0.000016551 0.000009147 8 6 0.000008635 0.000008920 -0.000046214 9 6 -0.000052713 0.000070892 0.000096229 10 8 0.000008905 0.000053199 -0.000036035 11 6 0.000022257 -0.000013004 -0.000008603 12 8 -0.000003045 -0.000016384 0.000001168 13 8 -0.000031570 -0.000017574 0.000031127 14 1 -0.000000997 0.000003633 -0.000004284 15 1 0.000001065 -0.000002574 -0.000009811 16 1 -0.000000262 -0.000001903 0.000002908 17 1 0.000005510 0.000007587 0.000001413 18 1 -0.000020003 -0.000014455 0.000008079 19 1 0.000000244 0.000009481 0.000000507 20 1 0.000010184 -0.000015029 -0.000022124 21 1 -0.000002723 -0.000007213 0.000010306 22 1 0.000002328 -0.000010184 0.000006035 23 1 -0.000002211 0.000006079 0.000002281 24 1 0.000002249 0.000003748 -0.000003339 25 1 0.000001535 -0.000011443 -0.000004945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098243 RMS 0.000030271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134155 RMS 0.000017817 Search for a saddle point. Step number 71 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 50 51 54 55 56 61 62 64 65 66 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02659 0.00012 0.00169 0.00218 0.00385 Eigenvalues --- 0.00573 0.00947 0.01224 0.01319 0.01759 Eigenvalues --- 0.02241 0.02464 0.02970 0.03204 0.03392 Eigenvalues --- 0.03574 0.03680 0.03806 0.03847 0.03982 Eigenvalues --- 0.04061 0.04147 0.04260 0.04391 0.04589 Eigenvalues --- 0.04881 0.05143 0.05463 0.06205 0.06540 Eigenvalues --- 0.06817 0.07191 0.07525 0.08557 0.08804 Eigenvalues --- 0.09366 0.09462 0.11583 0.11883 0.12776 Eigenvalues --- 0.14418 0.16816 0.16859 0.25208 0.28656 Eigenvalues --- 0.29188 0.34751 0.35158 0.36567 0.36840 Eigenvalues --- 0.37532 0.37695 0.37798 0.38074 0.38137 Eigenvalues --- 0.38344 0.38990 0.39418 0.40649 0.43329 Eigenvalues --- 0.43689 0.44996 0.45371 0.50772 0.52095 Eigenvalues --- 0.69481 0.94102 1.29247 1.31087 Eigenvectors required to have negative eigenvalues: R9 R13 D53 D63 D54 1 -0.56540 -0.54159 -0.18065 0.16284 -0.15347 D61 D62 A15 D52 D6 1 0.14091 0.13838 0.13712 -0.13706 -0.13022 RFO step: Lambda0=2.312392224D-08 Lambda=-6.46422097D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00419914 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72398 -0.00006 0.00000 0.00000 0.00000 2.72398 R2 2.99222 0.00001 0.00000 0.00003 0.00003 2.99226 R3 2.12629 0.00000 0.00000 -0.00001 -0.00001 2.12629 R4 2.11623 -0.00001 0.00000 0.00010 0.00010 2.11633 R5 2.72246 0.00001 0.00000 -0.00004 -0.00004 2.72242 R6 2.99997 0.00000 0.00000 0.00003 0.00003 3.00000 R7 2.11483 0.00000 0.00000 -0.00004 -0.00004 2.11479 R8 2.12612 0.00000 0.00000 0.00002 0.00002 2.12614 R9 5.04137 0.00001 0.00000 0.00064 0.00064 5.04201 R10 2.72228 0.00000 0.00000 0.00009 0.00009 2.72237 R11 2.72416 -0.00005 0.00000 -0.00015 -0.00015 2.72401 R12 2.07038 0.00000 0.00000 -0.00003 -0.00003 2.07035 R13 5.04371 0.00002 0.00000 -0.00194 -0.00194 5.04178 R14 2.07034 -0.00001 0.00000 -0.00001 -0.00001 2.07032 R15 2.56845 0.00010 0.00000 0.00020 0.00020 2.56865 R16 2.81958 0.00013 0.00000 0.00029 0.00029 2.81986 R17 2.05907 0.00001 0.00000 0.00000 0.00000 2.05908 R18 2.81994 -0.00002 0.00000 -0.00009 -0.00009 2.81984 R19 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R20 2.12614 0.00000 0.00000 0.00001 0.00001 2.12614 R21 2.11475 0.00000 0.00000 0.00002 0.00002 2.11477 R22 2.11648 0.00000 0.00000 -0.00009 -0.00009 2.11639 R23 2.12627 0.00000 0.00000 0.00000 0.00000 2.12627 R24 2.66485 -0.00003 0.00000 -0.00006 -0.00006 2.66478 R25 2.30307 0.00000 0.00000 -0.00001 -0.00001 2.30306 R26 2.66479 0.00004 0.00000 -0.00001 -0.00001 2.66477 R27 2.30302 0.00001 0.00000 0.00003 0.00003 2.30305 A1 1.96066 0.00001 0.00000 0.00046 0.00044 1.96111 A2 1.93079 0.00000 0.00000 0.00018 0.00019 1.93098 A3 1.95501 -0.00001 0.00000 -0.00055 -0.00054 1.95447 A4 1.81816 -0.00001 0.00000 -0.00040 -0.00040 1.81777 A5 1.90793 0.00000 0.00000 0.00043 0.00043 1.90837 A6 1.88504 0.00000 0.00000 -0.00012 -0.00012 1.88492 A7 1.95973 0.00001 0.00000 0.00016 0.00015 1.95988 A8 1.95702 -0.00001 0.00000 0.00014 0.00015 1.95716 A9 1.93300 0.00000 0.00000 -0.00021 -0.00021 1.93279 A10 1.90904 0.00000 0.00000 -0.00035 -0.00034 1.90870 A11 1.81405 -0.00001 0.00000 0.00006 0.00006 1.81411 A12 1.88435 0.00000 0.00000 0.00019 0.00019 1.88454 A13 1.68648 0.00001 0.00000 -0.00138 -0.00138 1.68510 A14 1.92056 0.00000 0.00000 0.00149 0.00149 1.92205 A15 1.07443 -0.00001 0.00000 -0.00055 -0.00055 1.07388 A16 2.07672 -0.00002 0.00000 -0.00040 -0.00041 2.07632 A17 2.11577 0.00002 0.00000 0.00030 0.00030 2.11606 A18 2.09015 0.00000 0.00000 0.00008 0.00008 2.09023 A19 2.07613 -0.00002 0.00000 0.00002 0.00001 2.07615 A20 1.92624 0.00000 0.00000 -0.00249 -0.00249 1.92374 A21 2.09039 0.00001 0.00000 -0.00006 -0.00006 2.09033 A22 1.68195 0.00001 0.00000 0.00233 0.00234 1.68428 A23 2.11607 0.00002 0.00000 0.00007 0.00007 2.11615 A24 1.07285 0.00000 0.00000 0.00069 0.00069 1.07354 A25 1.82188 -0.00001 0.00000 -0.00023 -0.00023 1.82165 A26 1.61356 0.00001 0.00000 0.00037 0.00037 1.61393 A27 1.38363 0.00000 0.00000 0.00017 0.00017 1.38380 A28 1.88236 -0.00002 0.00000 -0.00007 -0.00007 1.88229 A29 2.25996 -0.00001 0.00000 -0.00029 -0.00029 2.25967 A30 2.13720 0.00002 0.00000 0.00034 0.00034 2.13753 A31 1.81995 -0.00001 0.00000 0.00037 0.00037 1.82032 A32 1.61599 0.00000 0.00000 -0.00137 -0.00137 1.61462 A33 1.38371 0.00000 0.00000 0.00086 0.00086 1.38457 A34 1.88228 0.00000 0.00000 0.00004 0.00004 1.88232 A35 2.25976 0.00001 0.00000 -0.00003 -0.00003 2.25973 A36 2.13744 0.00000 0.00000 -0.00002 -0.00002 2.13743 A37 1.95974 0.00001 0.00000 0.00008 0.00007 1.95982 A38 1.81449 -0.00001 0.00000 -0.00026 -0.00026 1.81423 A39 1.90813 0.00000 0.00000 0.00038 0.00038 1.90851 A40 1.93260 0.00000 0.00000 0.00013 0.00013 1.93273 A41 1.95747 -0.00001 0.00000 -0.00020 -0.00020 1.95727 A42 1.88476 0.00000 0.00000 -0.00013 -0.00014 1.88462 A43 1.96136 0.00001 0.00000 -0.00017 -0.00018 1.96118 A44 1.90906 0.00000 0.00000 -0.00044 -0.00043 1.90863 A45 1.81744 -0.00001 0.00000 0.00019 0.00019 1.81764 A46 1.95375 -0.00001 0.00000 0.00043 0.00043 1.95418 A47 1.93144 0.00000 0.00000 -0.00026 -0.00025 1.93118 A48 1.88458 0.00000 0.00000 0.00024 0.00023 1.88481 A49 1.89231 -0.00003 0.00000 -0.00010 -0.00010 1.89221 A50 2.35359 0.00007 0.00000 0.00033 0.00033 2.35391 A51 2.03729 -0.00004 0.00000 -0.00023 -0.00023 2.03706 A52 1.87557 0.00005 0.00000 0.00014 0.00014 1.87572 A53 1.89221 0.00001 0.00000 -0.00001 -0.00001 1.89220 A54 2.35390 -0.00001 0.00000 0.00000 0.00000 2.35391 A55 2.03706 0.00001 0.00000 0.00001 0.00001 2.03707 D1 0.80772 0.00000 0.00000 -0.00583 -0.00584 0.80189 D2 -1.11062 0.00000 0.00000 -0.00705 -0.00705 -1.11767 D3 -2.29746 0.00000 0.00000 -0.00668 -0.00668 -2.30414 D4 -1.21590 0.00000 0.00000 -0.00573 -0.00573 -1.22164 D5 -3.13424 0.00000 0.00000 -0.00695 -0.00695 -3.14119 D6 1.96210 0.00000 0.00000 -0.00658 -0.00658 1.95553 D7 2.96313 0.00000 0.00000 -0.00534 -0.00534 2.95779 D8 1.04479 0.00000 0.00000 -0.00655 -0.00655 1.03824 D9 -0.14205 0.00000 0.00000 -0.00618 -0.00618 -0.14823 D10 -0.01265 0.00000 0.00000 0.00988 0.00988 -0.00276 D11 2.16856 0.00000 0.00000 0.00999 0.00999 2.17855 D12 -2.10379 0.00000 0.00000 0.01016 0.01017 -2.09362 D13 2.07780 0.00000 0.00000 0.01010 0.01010 2.08790 D14 -2.02418 0.00000 0.00000 0.01021 0.01020 -2.01398 D15 -0.01334 0.00000 0.00000 0.01038 0.01038 -0.00296 D16 -2.19414 0.00000 0.00000 0.00994 0.00994 -2.18420 D17 -0.01294 0.00000 0.00000 0.01005 0.01005 -0.00289 D18 1.99790 0.00000 0.00000 0.01022 0.01023 2.00813 D19 -0.79492 0.00000 0.00000 -0.00371 -0.00371 -0.79863 D20 1.25605 -0.00001 0.00000 -0.00514 -0.00514 1.25091 D21 2.30970 0.00000 0.00000 -0.00285 -0.00285 2.30685 D22 -2.95261 0.00000 0.00000 -0.00348 -0.00348 -2.95609 D23 -0.90164 -0.00001 0.00000 -0.00491 -0.00491 -0.90655 D24 0.15202 0.00000 0.00000 -0.00262 -0.00262 0.14939 D25 1.22442 0.00000 0.00000 -0.00368 -0.00368 1.22074 D26 -3.00780 -0.00001 0.00000 -0.00511 -0.00511 -3.01291 D27 -1.95414 0.00000 0.00000 -0.00282 -0.00282 -1.95697 D28 -0.01037 0.00000 0.00000 0.00804 0.00804 -0.00233 D29 2.07950 0.00000 0.00000 0.00808 0.00808 2.08757 D30 -2.19454 0.00000 0.00000 0.00796 0.00796 -2.18659 D31 2.17389 0.00000 0.00000 0.00808 0.00808 2.18197 D32 -2.01943 0.00000 0.00000 0.00812 0.00811 -2.01131 D33 -0.01028 0.00000 0.00000 0.00800 0.00800 -0.00229 D34 -2.10044 0.00000 0.00000 0.00818 0.00818 -2.09226 D35 -0.01058 0.00000 0.00000 0.00821 0.00821 -0.00236 D36 1.99856 0.00000 0.00000 0.00810 0.00810 2.00666 D37 1.13513 -0.00001 0.00000 -0.00141 -0.00142 1.13372 D38 3.03984 -0.00003 0.00000 -0.00142 -0.00142 3.03842 D39 -1.10385 -0.00001 0.00000 -0.00116 -0.00116 -1.10502 D40 -1.03211 0.00001 0.00000 -0.00082 -0.00082 -1.03293 D41 0.87259 -0.00001 0.00000 -0.00082 -0.00082 0.87177 D42 3.01208 0.00001 0.00000 -0.00056 -0.00056 3.01152 D43 -3.01798 0.00001 0.00000 -0.00018 -0.00018 -3.01816 D44 -1.11327 -0.00001 0.00000 -0.00018 -0.00018 -1.11346 D45 1.02622 0.00001 0.00000 0.00008 0.00008 1.02629 D46 -1.24269 0.00000 0.00000 -0.00450 -0.00450 -1.24719 D47 3.02087 0.00000 0.00000 -0.00431 -0.00431 3.01656 D48 0.91415 0.00000 0.00000 -0.00409 -0.00409 0.91007 D49 0.80472 -0.00001 0.00000 -0.00380 -0.00380 0.80092 D50 -1.21491 0.00000 0.00000 -0.00361 -0.00361 -1.21852 D51 2.96156 0.00000 0.00000 -0.00339 -0.00339 2.95818 D52 -2.30116 0.00000 0.00000 -0.00291 -0.00291 -2.30407 D53 1.96240 0.00001 0.00000 -0.00272 -0.00272 1.95968 D54 -0.14431 0.00001 0.00000 -0.00250 -0.00250 -0.14681 D55 1.12743 0.00000 0.00000 -0.00670 -0.00670 1.12073 D56 -1.02903 0.00000 0.00000 -0.00632 -0.00632 -1.03535 D57 -3.13218 0.00000 0.00000 -0.00673 -0.00673 -3.13892 D58 -0.79300 0.00000 0.00000 -0.00576 -0.00576 -0.79876 D59 -2.94946 0.00000 0.00000 -0.00538 -0.00538 -2.95484 D60 1.23057 0.00000 0.00000 -0.00579 -0.00579 1.22478 D61 2.31341 -0.00001 0.00000 -0.00663 -0.00663 2.30679 D62 0.15695 -0.00001 0.00000 -0.00625 -0.00625 0.15070 D63 -1.94620 -0.00001 0.00000 -0.00666 -0.00666 -1.95286 D64 1.03355 -0.00001 0.00000 -0.00060 -0.00060 1.03295 D65 -0.87151 -0.00001 0.00000 -0.00030 -0.00030 -0.87181 D66 -3.01076 -0.00001 0.00000 -0.00049 -0.00050 -3.01126 D67 -1.13286 0.00001 0.00000 -0.00088 -0.00087 -1.13373 D68 -3.03791 0.00001 0.00000 -0.00058 -0.00058 -3.03849 D69 1.10601 0.00002 0.00000 -0.00077 -0.00077 1.10524 D70 3.01699 0.00000 0.00000 0.00052 0.00052 3.01751 D71 1.11194 0.00000 0.00000 0.00082 0.00082 1.11276 D72 -1.02732 0.00000 0.00000 0.00063 0.00063 -1.02669 D73 -0.00188 0.00000 0.00000 0.00169 0.00169 -0.00019 D74 1.70019 0.00000 0.00000 0.00034 0.00034 1.70053 D75 -1.53359 0.00000 0.00000 0.00026 0.00026 -1.53333 D76 -1.70202 0.00000 0.00000 0.00140 0.00140 -1.70063 D77 0.00005 0.00000 0.00000 0.00004 0.00004 0.00009 D78 3.04946 0.00000 0.00000 -0.00003 -0.00003 3.04942 D79 1.53134 0.00000 0.00000 0.00166 0.00166 1.53300 D80 -3.04977 0.00000 0.00000 0.00031 0.00031 -3.04946 D81 -0.00037 0.00000 0.00000 0.00023 0.00023 -0.00013 D82 -1.85433 0.00000 0.00000 0.00004 0.00004 -1.85429 D83 1.28504 0.00001 0.00000 0.00034 0.00034 1.28538 D84 -0.00489 0.00000 0.00000 -0.00009 -0.00009 -0.00498 D85 3.13448 0.00000 0.00000 0.00021 0.00021 3.13468 D86 3.05279 -0.00001 0.00000 -0.00037 -0.00037 3.05242 D87 -0.09103 0.00000 0.00000 -0.00007 -0.00007 -0.09111 D88 1.85302 0.00000 0.00000 -0.00006 -0.00006 1.85296 D89 -1.28661 0.00000 0.00000 -0.00011 -0.00012 -1.28673 D90 0.00480 0.00000 0.00000 0.00002 0.00002 0.00482 D91 -3.13483 0.00000 0.00000 -0.00004 -0.00004 -3.13487 D92 -3.05246 0.00000 0.00000 0.00009 0.00009 -3.05238 D93 0.09108 0.00000 0.00000 0.00003 0.00003 0.09112 D94 0.00782 0.00001 0.00000 0.00010 0.00010 0.00792 D95 -3.13201 0.00000 0.00000 -0.00014 -0.00013 -3.13214 D96 -0.00778 -0.00001 0.00000 -0.00008 -0.00008 -0.00786 D97 3.13226 0.00000 0.00000 -0.00003 -0.00003 3.13222 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.018718 0.001800 NO RMS Displacement 0.004199 0.001200 NO Predicted change in Energy=-3.116584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255505 -0.489186 2.249766 2 6 0 3.239817 -0.935194 0.014560 3 6 0 2.487642 1.393488 0.599324 4 6 0 2.256544 -1.243398 1.021357 5 6 0 0.234417 0.717010 -0.659328 6 6 0 0.116766 -0.620139 -0.445302 7 6 0 3.377989 0.626644 -0.234102 8 6 0 2.389858 1.068696 2.000332 9 6 0 -0.614787 1.417833 0.347837 10 8 0 -1.240279 0.446473 1.156368 11 6 0 -0.811698 -0.819142 0.705785 12 8 0 -1.247657 -1.789148 1.301026 13 8 0 -0.862669 2.583841 0.601355 14 1 0 3.155705 -0.746478 2.873846 15 1 0 1.340343 -0.688978 2.863585 16 1 0 3.024019 -1.447805 -0.956545 17 1 0 4.266703 -1.247903 0.351583 18 1 0 1.863450 2.190821 0.181059 19 1 0 1.494798 -2.013029 0.854984 20 1 0 0.758540 1.247871 -1.453524 21 1 0 0.520872 -1.452055 -1.021405 22 1 0 4.451368 0.847861 0.020428 23 1 0 3.229112 0.843529 -1.321831 24 1 0 1.536072 1.598758 2.494660 25 1 0 3.335044 1.353101 2.540475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482728 0.000000 3 C 2.514420 2.516044 0.000000 4 C 1.441466 1.440644 2.680426 0.000000 5 C 3.741996 3.495187 2.668117 3.279771 0.000000 6 C 3.443072 3.172409 3.281309 2.667994 1.359270 7 C 2.945275 1.587533 1.440614 2.516122 3.173488 8 C 1.583434 2.946404 1.441485 2.514347 3.441424 9 C 3.936068 4.528331 3.112701 3.972445 1.492207 10 O 3.780408 4.825348 3.886455 3.886086 2.354712 11 C 3.449707 4.111694 3.974004 3.113469 2.306004 12 O 3.855146 4.745698 4.957219 3.557455 3.510037 13 O 4.678009 5.436757 3.555493 4.955164 2.505589 14 H 1.125182 2.866741 3.193621 2.118286 4.812384 15 H 1.119916 3.433011 3.283267 2.130871 3.951049 16 H 3.433656 1.119100 3.283501 2.131407 3.543535 17 H 2.867694 1.125107 3.194273 2.118810 4.598059 18 H 3.408180 3.419661 1.095582 3.557314 2.352045 19 H 2.201407 2.216558 3.557451 1.095568 3.366721 20 H 4.355758 3.616321 2.687969 3.817783 1.089617 21 H 3.825785 2.955170 3.819956 2.688675 2.217656 22 H 3.402860 2.155731 2.118737 3.192565 4.273390 23 H 3.934507 2.224840 2.131448 3.285070 3.069709 24 H 2.221951 3.933771 2.130709 3.281394 3.524121 25 H 2.154979 3.409634 2.118440 3.195729 4.500804 6 7 8 9 10 6 C 0.000000 7 C 3.497806 0.000000 8 C 3.741689 2.482843 0.000000 9 C 2.305985 4.111800 3.446814 0.000000 10 O 2.354693 4.826413 3.778535 1.410142 0.000000 11 C 1.492196 4.530691 3.935701 2.273974 1.410138 12 O 2.505573 5.439602 4.678441 3.404970 2.240309 13 O 3.510024 4.744659 3.851199 1.218726 2.240306 14 H 4.501983 3.405028 2.155088 5.028078 4.868011 15 H 3.528543 3.934276 2.221734 3.819709 3.295975 16 H 3.065700 2.224984 3.934217 4.811882 5.122199 17 H 4.272129 2.155635 3.406986 5.561934 5.817683 18 H 3.368194 2.216493 2.201369 2.601343 3.691491 19 H 2.351565 3.420583 3.407342 4.059355 3.690614 20 H 2.217622 2.955406 3.823928 2.271523 3.383645 21 H 1.089624 3.619938 4.356396 3.376507 3.383601 22 H 4.600076 1.125106 2.866812 5.108619 5.817758 23 H 3.549271 1.119088 3.433922 4.230033 5.125874 24 H 3.947317 3.432755 1.119945 3.044303 3.290427 25 H 4.813091 2.868425 1.125174 4.518077 4.865316 11 12 13 14 15 11 C 0.000000 12 O 1.218722 0.000000 13 O 3.404967 4.445311 0.000000 14 H 4.521731 4.790670 5.692326 0.000000 15 H 3.050299 3.217097 4.547779 1.816301 0.000000 16 H 4.227444 4.843589 5.812707 3.896293 4.243109 17 H 5.108762 5.621614 6.407426 2.801349 3.896939 18 H 4.060989 5.174308 2.786187 4.189123 3.970243 19 H 2.601451 2.787496 5.172349 2.904921 2.410694 20 H 3.376508 4.564631 2.938650 5.333850 4.767317 21 H 2.271455 2.938539 4.564646 4.755330 4.043138 22 H 5.563135 6.408793 5.620506 3.516057 4.485966 23 H 4.817037 5.818233 4.844585 4.487451 4.840840 24 H 3.815539 4.544427 3.210756 2.875260 2.325543 25 H 5.027941 5.693075 4.784946 2.133431 2.872859 16 17 18 19 20 16 H 0.000000 17 H 1.815329 0.000000 18 H 3.985055 4.198753 0.000000 19 H 2.437136 2.919295 4.273457 0.000000 20 H 3.556129 4.668458 2.186742 4.062604 0.000000 21 H 2.503991 3.994749 4.064355 2.187249 2.744597 22 H 2.874349 2.129787 2.920045 4.197914 3.996188 23 H 2.329315 2.872455 2.436988 3.988269 2.506903 24 H 4.838011 4.489165 2.410490 3.966768 4.039287 25 H 4.491209 3.524834 2.904170 4.190252 4.754100 21 22 23 24 25 21 H 0.000000 22 H 4.671598 0.000000 23 H 3.562938 1.815375 0.000000 24 H 4.764536 3.896745 4.242919 0.000000 25 H 5.336239 2.802156 3.897216 1.816245 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.358492 0.791650 1.455805 2 6 0 -2.368623 0.795071 -0.812138 3 6 0 -1.421161 -1.339785 0.123375 4 6 0 -1.419543 1.340641 0.124374 5 6 0 0.770481 -0.679016 -1.247369 6 6 0 0.771762 0.680254 -1.246852 7 6 0 -2.370874 -0.792461 -0.811423 8 6 0 -1.357275 -0.791783 1.455100 9 6 0 1.672830 -1.137614 -0.150949 10 8 0 2.209175 -0.001364 0.489184 11 6 0 1.675060 1.136359 -0.150189 12 8 0 2.023545 2.221545 0.281335 13 8 0 2.019130 -2.223764 0.279918 14 1 0 -2.279975 1.065750 2.040419 15 1 0 -0.466374 1.162996 2.021878 16 1 0 -2.193875 1.165342 -1.853649 17 1 0 -3.419946 1.067755 -0.518491 18 1 0 -0.729002 -2.136514 -0.170629 19 1 0 -0.726204 2.136941 -0.167955 20 1 0 0.297158 -1.370943 -1.943407 21 1 0 0.299857 1.373652 -1.942398 22 1 0 -3.422237 -1.062028 -0.515056 23 1 0 -2.199551 -1.163966 -1.853052 24 1 0 -0.463015 -1.162542 2.018227 25 1 0 -2.276622 -1.067677 2.042212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1500305 0.7173535 0.5890391 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0883169271 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000362 -0.000136 0.000158 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699431107347E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9999 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 -0.000005479 -0.000004855 0.000003769 2 6 0.000004214 0.000023294 -0.000008271 3 6 -0.000017111 -0.000019104 -0.000000833 4 6 0.000015938 -0.000005373 0.000011365 5 6 -0.000006596 0.000001935 0.000006471 6 6 0.000003416 0.000009121 -0.000003352 7 6 0.000001506 -0.000021184 0.000001883 8 6 0.000002977 0.000007899 0.000001088 9 6 -0.000002186 -0.000003401 -0.000012462 10 8 -0.000008646 0.000005134 0.000005591 11 6 0.000000026 0.000003500 -0.000001615 12 8 0.000002878 -0.000000489 0.000000354 13 8 0.000004003 -0.000003046 0.000000420 14 1 -0.000001428 -0.000000506 0.000001195 15 1 0.000001744 0.000000381 -0.000001402 16 1 -0.000000307 -0.000001372 0.000001183 17 1 0.000000512 0.000000874 0.000000055 18 1 0.000005698 -0.000000123 -0.000004731 19 1 -0.000000535 0.000002167 -0.000009918 20 1 -0.000002481 0.000005945 0.000002417 21 1 0.000002776 0.000000037 0.000006774 22 1 0.000000101 0.000000118 0.000000067 23 1 -0.000001425 -0.000000708 0.000000016 24 1 0.000000333 -0.000001614 0.000000526 25 1 0.000000073 0.000001367 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023294 RMS 0.000006452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022421 RMS 0.000003164 Search for a saddle point. Step number 72 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 50 51 54 55 56 61 62 64 65 66 67 68 69 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02636 0.00009 0.00166 0.00224 0.00326 Eigenvalues --- 0.00570 0.00915 0.01232 0.01313 0.01749 Eigenvalues --- 0.02234 0.02450 0.02923 0.03158 0.03389 Eigenvalues --- 0.03568 0.03677 0.03806 0.03844 0.03977 Eigenvalues --- 0.04060 0.04146 0.04250 0.04369 0.04576 Eigenvalues --- 0.04888 0.05128 0.05458 0.06196 0.06541 Eigenvalues --- 0.06815 0.07191 0.07524 0.08557 0.08810 Eigenvalues --- 0.09362 0.09463 0.11583 0.11887 0.12769 Eigenvalues --- 0.14418 0.16821 0.16863 0.25200 0.28663 Eigenvalues --- 0.29193 0.34754 0.35168 0.36586 0.36862 Eigenvalues --- 0.37532 0.37695 0.37798 0.38074 0.38138 Eigenvalues --- 0.38344 0.38990 0.39418 0.40654 0.43331 Eigenvalues --- 0.43696 0.44999 0.45375 0.50771 0.52136 Eigenvalues --- 0.69477 0.94032 1.29247 1.31086 Eigenvectors required to have negative eigenvalues: R9 R13 D53 D63 D54 1 -0.56641 -0.54402 -0.17939 0.16192 -0.15234 D61 A15 D62 D52 D6 1 0.14040 0.13765 0.13754 -0.13608 -0.13088 RFO step: Lambda0=3.178046541D-11 Lambda=-4.16770262D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093704 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72398 0.00000 0.00000 0.00002 0.00002 2.72399 R2 2.99226 0.00000 0.00000 0.00001 0.00001 2.99227 R3 2.12629 0.00000 0.00000 -0.00001 -0.00001 2.12628 R4 2.11633 0.00000 0.00000 0.00002 0.00002 2.11635 R5 2.72242 0.00000 0.00000 -0.00002 -0.00002 2.72240 R6 3.00000 -0.00002 0.00000 -0.00004 -0.00004 2.99996 R7 2.11479 0.00000 0.00000 -0.00001 -0.00001 2.11478 R8 2.12614 0.00000 0.00000 0.00000 0.00000 2.12615 R9 5.04201 0.00000 0.00000 0.00003 0.00003 5.04204 R10 2.72237 0.00000 0.00000 0.00003 0.00003 2.72240 R11 2.72401 0.00000 0.00000 -0.00004 -0.00004 2.72397 R12 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R13 5.04178 0.00001 0.00000 0.00007 0.00007 5.04184 R14 2.07032 0.00000 0.00000 0.00001 0.00001 2.07033 R15 2.56865 -0.00001 0.00000 -0.00002 -0.00002 2.56863 R16 2.81986 -0.00001 0.00000 -0.00006 -0.00006 2.81981 R17 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R18 2.81984 0.00000 0.00000 0.00002 0.00002 2.81987 R19 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R20 2.12614 0.00000 0.00000 0.00000 0.00000 2.12614 R21 2.11477 0.00000 0.00000 0.00001 0.00001 2.11478 R22 2.11639 0.00000 0.00000 -0.00002 -0.00002 2.11637 R23 2.12627 0.00000 0.00000 0.00000 0.00000 2.12627 R24 2.66478 0.00000 0.00000 0.00002 0.00002 2.66480 R25 2.30306 0.00000 0.00000 0.00000 0.00000 2.30306 R26 2.66477 0.00000 0.00000 -0.00001 -0.00001 2.66477 R27 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 A1 1.96111 0.00000 0.00000 0.00001 0.00001 1.96112 A2 1.93098 0.00000 0.00000 0.00006 0.00006 1.93104 A3 1.95447 0.00000 0.00000 -0.00009 -0.00009 1.95438 A4 1.81777 0.00000 0.00000 -0.00003 -0.00003 1.81774 A5 1.90837 0.00000 0.00000 0.00010 0.00010 1.90846 A6 1.88492 0.00000 0.00000 -0.00004 -0.00004 1.88488 A7 1.95988 0.00000 0.00000 -0.00003 -0.00003 1.95985 A8 1.95716 0.00000 0.00000 0.00005 0.00005 1.95722 A9 1.93279 0.00000 0.00000 -0.00006 -0.00006 1.93273 A10 1.90870 0.00000 0.00000 -0.00006 -0.00006 1.90863 A11 1.81411 0.00000 0.00000 0.00006 0.00006 1.81417 A12 1.88454 0.00000 0.00000 0.00004 0.00004 1.88458 A13 1.68510 0.00000 0.00000 -0.00041 -0.00041 1.68469 A14 1.92205 0.00000 0.00000 0.00052 0.00052 1.92258 A15 1.07388 0.00000 0.00000 -0.00005 -0.00005 1.07383 A16 2.07632 0.00000 0.00000 0.00002 0.00002 2.07634 A17 2.11606 0.00000 0.00000 -0.00007 -0.00007 2.11599 A18 2.09023 0.00000 0.00000 0.00005 0.00005 2.09028 A19 2.07615 0.00000 0.00000 0.00008 0.00008 2.07623 A20 1.92374 0.00000 0.00000 -0.00060 -0.00060 1.92314 A21 2.09033 0.00000 0.00000 -0.00001 -0.00001 2.09033 A22 1.68428 0.00000 0.00000 0.00049 0.00049 1.68477 A23 2.11615 0.00000 0.00000 -0.00008 -0.00008 2.11607 A24 1.07354 0.00000 0.00000 0.00000 0.00000 1.07355 A25 1.82165 -0.00001 0.00000 -0.00018 -0.00018 1.82147 A26 1.61393 0.00001 0.00000 0.00016 0.00016 1.61410 A27 1.38380 0.00000 0.00000 -0.00003 -0.00003 1.38377 A28 1.88229 0.00000 0.00000 0.00002 0.00002 1.88231 A29 2.25967 0.00000 0.00000 0.00006 0.00006 2.25974 A30 2.13753 0.00000 0.00000 -0.00008 -0.00008 2.13746 A31 1.82032 0.00001 0.00000 0.00016 0.00016 1.82048 A32 1.61462 0.00000 0.00000 -0.00018 -0.00018 1.61444 A33 1.38457 -0.00001 0.00000 -0.00007 -0.00007 1.38450 A34 1.88232 0.00000 0.00000 -0.00002 -0.00002 1.88230 A35 2.25973 0.00000 0.00000 -0.00002 -0.00002 2.25971 A36 2.13743 0.00000 0.00000 0.00005 0.00005 2.13747 A37 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A38 1.81423 0.00000 0.00000 -0.00002 -0.00002 1.81421 A39 1.90851 0.00000 0.00000 0.00008 0.00009 1.90860 A40 1.93273 0.00000 0.00000 0.00005 0.00005 1.93278 A41 1.95727 0.00000 0.00000 -0.00006 -0.00006 1.95721 A42 1.88462 0.00000 0.00000 -0.00005 -0.00005 1.88457 A43 1.96118 0.00000 0.00000 -0.00005 -0.00005 1.96113 A44 1.90863 0.00000 0.00000 -0.00010 -0.00010 1.90852 A45 1.81764 0.00000 0.00000 0.00008 0.00008 1.81772 A46 1.95418 0.00000 0.00000 0.00009 0.00009 1.95428 A47 1.93118 0.00000 0.00000 -0.00006 -0.00006 1.93113 A48 1.88481 0.00000 0.00000 0.00004 0.00004 1.88484 A49 1.89221 0.00000 0.00000 0.00002 0.00002 1.89223 A50 2.35391 0.00000 0.00000 -0.00004 -0.00004 2.35387 A51 2.03706 0.00000 0.00000 0.00002 0.00002 2.03708 A52 1.87572 -0.00001 0.00000 -0.00003 -0.00003 1.87569 A53 1.89220 0.00000 0.00000 0.00001 0.00001 1.89222 A54 2.35391 0.00000 0.00000 -0.00002 -0.00002 2.35388 A55 2.03707 0.00000 0.00000 0.00001 0.00001 2.03708 D1 0.80189 0.00000 0.00000 -0.00123 -0.00123 0.80066 D2 -1.11767 0.00000 0.00000 -0.00147 -0.00147 -1.11914 D3 -2.30414 0.00000 0.00000 -0.00119 -0.00119 -2.30533 D4 -1.22164 0.00000 0.00000 -0.00123 -0.00123 -1.22287 D5 -3.14119 0.00000 0.00000 -0.00147 -0.00147 3.14052 D6 1.95553 0.00000 0.00000 -0.00119 -0.00119 1.95433 D7 2.95779 0.00000 0.00000 -0.00116 -0.00116 2.95663 D8 1.03824 0.00000 0.00000 -0.00140 -0.00140 1.03684 D9 -0.14823 0.00000 0.00000 -0.00112 -0.00112 -0.14935 D10 -0.00276 0.00000 0.00000 0.00221 0.00221 -0.00055 D11 2.17855 0.00000 0.00000 0.00221 0.00221 2.18076 D12 -2.09362 0.00000 0.00000 0.00225 0.00225 -2.09137 D13 2.08790 0.00000 0.00000 0.00226 0.00226 2.09016 D14 -2.01398 0.00000 0.00000 0.00227 0.00227 -2.01171 D15 -0.00296 0.00000 0.00000 0.00230 0.00230 -0.00066 D16 -2.18420 0.00000 0.00000 0.00225 0.00225 -2.18195 D17 -0.00289 0.00000 0.00000 0.00225 0.00225 -0.00064 D18 2.00813 0.00000 0.00000 0.00229 0.00229 2.01041 D19 -0.79863 0.00000 0.00000 -0.00103 -0.00103 -0.79966 D20 1.25091 0.00000 0.00000 -0.00140 -0.00140 1.24951 D21 2.30685 0.00000 0.00000 -0.00107 -0.00107 2.30579 D22 -2.95609 0.00000 0.00000 -0.00096 -0.00096 -2.95705 D23 -0.90655 0.00000 0.00000 -0.00133 -0.00133 -0.90788 D24 0.14939 0.00000 0.00000 -0.00100 -0.00100 0.14839 D25 1.22074 0.00000 0.00000 -0.00101 -0.00101 1.21973 D26 -3.01291 0.00000 0.00000 -0.00138 -0.00138 -3.01429 D27 -1.95697 0.00000 0.00000 -0.00105 -0.00105 -1.95801 D28 -0.00233 0.00000 0.00000 0.00202 0.00202 -0.00031 D29 2.08757 0.00000 0.00000 0.00207 0.00207 2.08964 D30 -2.18659 0.00000 0.00000 0.00204 0.00204 -2.18455 D31 2.18197 0.00000 0.00000 0.00201 0.00201 2.18399 D32 -2.01131 0.00000 0.00000 0.00207 0.00207 -2.00925 D33 -0.00229 0.00000 0.00000 0.00203 0.00203 -0.00025 D34 -2.09226 0.00000 0.00000 0.00207 0.00207 -2.09020 D35 -0.00236 0.00000 0.00000 0.00212 0.00212 -0.00025 D36 2.00666 0.00000 0.00000 0.00209 0.00209 2.00875 D37 1.13372 0.00000 0.00000 -0.00002 -0.00002 1.13370 D38 3.03842 0.00000 0.00000 0.00002 0.00002 3.03844 D39 -1.10502 0.00000 0.00000 -0.00009 -0.00009 -1.10511 D40 -1.03293 0.00000 0.00000 -0.00003 -0.00003 -1.03296 D41 0.87177 0.00000 0.00000 0.00001 0.00001 0.87178 D42 3.01152 0.00000 0.00000 -0.00010 -0.00010 3.01142 D43 -3.01816 0.00000 0.00000 0.00014 0.00014 -3.01802 D44 -1.11346 0.00000 0.00000 0.00018 0.00018 -1.11327 D45 1.02629 0.00000 0.00000 0.00007 0.00007 1.02637 D46 -1.24719 0.00000 0.00000 -0.00139 -0.00139 -1.24858 D47 3.01656 0.00000 0.00000 -0.00141 -0.00141 3.01515 D48 0.91007 0.00000 0.00000 -0.00133 -0.00133 0.90874 D49 0.80092 0.00000 0.00000 -0.00103 -0.00103 0.79989 D50 -1.21852 0.00000 0.00000 -0.00104 -0.00104 -1.21956 D51 2.95818 0.00000 0.00000 -0.00097 -0.00097 2.95721 D52 -2.30407 0.00000 0.00000 -0.00110 -0.00110 -2.30516 D53 1.95968 0.00000 0.00000 -0.00111 -0.00111 1.95857 D54 -0.14681 0.00000 0.00000 -0.00103 -0.00103 -0.14784 D55 1.12073 0.00000 0.00000 -0.00136 -0.00136 1.11938 D56 -1.03535 0.00000 0.00000 -0.00125 -0.00125 -1.03660 D57 -3.13892 0.00000 0.00000 -0.00132 -0.00132 -3.14024 D58 -0.79876 0.00000 0.00000 -0.00122 -0.00122 -0.79997 D59 -2.95484 0.00000 0.00000 -0.00111 -0.00111 -2.95595 D60 1.22478 0.00000 0.00000 -0.00118 -0.00118 1.22360 D61 2.30679 0.00000 0.00000 -0.00116 -0.00116 2.30563 D62 0.15070 0.00000 0.00000 -0.00105 -0.00105 0.14965 D63 -1.95286 0.00000 0.00000 -0.00112 -0.00112 -1.95399 D64 1.03295 0.00000 0.00000 0.00008 0.00008 1.03302 D65 -0.87181 0.00000 0.00000 0.00013 0.00013 -0.87168 D66 -3.01126 0.00000 0.00000 0.00004 0.00004 -3.01122 D67 -1.13373 0.00000 0.00000 -0.00004 -0.00004 -1.13377 D68 -3.03849 0.00000 0.00000 0.00001 0.00001 -3.03848 D69 1.10524 0.00000 0.00000 -0.00007 -0.00007 1.10517 D70 3.01751 0.00000 0.00000 0.00033 0.00033 3.01785 D71 1.11276 0.00000 0.00000 0.00038 0.00038 1.11314 D72 -1.02669 0.00000 0.00000 0.00030 0.00030 -1.02640 D73 -0.00019 0.00000 0.00000 0.00018 0.00018 -0.00001 D74 1.70053 0.00000 0.00000 0.00004 0.00004 1.70057 D75 -1.53333 0.00000 0.00000 0.00015 0.00015 -1.53318 D76 -1.70063 0.00000 0.00000 0.00007 0.00007 -1.70056 D77 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00002 D78 3.04942 0.00000 0.00000 0.00003 0.00003 3.04946 D79 1.53300 0.00000 0.00000 0.00001 0.00001 1.53301 D80 -3.04946 0.00000 0.00000 -0.00014 -0.00014 -3.04960 D81 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00016 D82 -1.85429 0.00000 0.00000 0.00022 0.00022 -1.85407 D83 1.28538 0.00000 0.00000 0.00021 0.00021 1.28559 D84 -0.00498 0.00000 0.00000 0.00008 0.00008 -0.00490 D85 3.13468 0.00000 0.00000 0.00008 0.00008 3.13476 D86 3.05242 0.00000 0.00000 0.00014 0.00014 3.05256 D87 -0.09111 0.00000 0.00000 0.00014 0.00014 -0.09097 D88 1.85296 0.00001 0.00000 0.00015 0.00015 1.85312 D89 -1.28673 0.00001 0.00000 0.00022 0.00022 -1.28651 D90 0.00482 0.00000 0.00000 0.00005 0.00005 0.00487 D91 -3.13487 0.00000 0.00000 0.00012 0.00012 -3.13475 D92 -3.05238 0.00000 0.00000 -0.00005 -0.00005 -3.05243 D93 0.09112 0.00000 0.00000 0.00002 0.00002 0.09113 D94 0.00792 0.00000 0.00000 -0.00005 -0.00005 0.00787 D95 -3.13214 0.00000 0.00000 -0.00005 -0.00005 -3.13219 D96 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D97 3.13222 0.00000 0.00000 -0.00005 -0.00005 3.13217 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003730 0.001800 NO RMS Displacement 0.000937 0.001200 YES Predicted change in Energy=-2.082496D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254602 -0.489166 2.249691 2 6 0 3.240423 -0.935179 0.015086 3 6 0 2.487639 1.393425 0.599362 4 6 0 2.256579 -1.243419 1.021298 5 6 0 0.234282 0.717256 -0.659254 6 6 0 0.116864 -0.619933 -0.445420 7 6 0 3.377453 0.626565 -0.234650 8 6 0 2.390668 1.068596 2.000398 9 6 0 -0.615008 1.417797 0.347990 10 8 0 -1.240266 0.446249 1.156491 11 6 0 -0.811479 -0.819228 0.705731 12 8 0 -1.247150 -1.789391 1.300926 13 8 0 -0.863093 2.583746 0.601579 14 1 0 3.153731 -0.747203 2.875000 15 1 0 1.338451 -0.688242 2.862285 16 1 0 3.025874 -1.448651 -0.955835 17 1 0 4.267264 -1.246799 0.353257 18 1 0 1.863307 2.190836 0.181455 19 1 0 1.495037 -2.013152 0.854429 20 1 0 0.758326 1.248382 -1.453324 21 1 0 0.521137 -1.451684 -1.021641 22 1 0 4.451020 0.848491 0.018462 23 1 0 3.227195 0.842826 -1.322321 24 1 0 1.537935 1.599526 2.495588 25 1 0 3.336685 1.351823 2.539707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482787 0.000000 3 C 2.514367 2.516041 0.000000 4 C 1.441475 1.440633 2.680367 0.000000 5 C 3.741538 3.496020 2.668134 3.279967 0.000000 6 C 3.442477 3.173022 3.281121 2.668028 1.359259 7 C 2.945776 1.587511 1.440632 2.516069 3.173017 8 C 1.583440 2.945958 1.441465 2.514365 3.441975 9 C 3.935433 4.528981 3.112909 3.972584 1.492177 10 O 3.779443 4.825736 3.886491 3.886023 2.354712 11 C 3.448710 4.111975 3.973830 3.113277 2.305988 12 O 3.853960 4.745669 4.956930 3.557020 3.510017 13 O 4.677508 5.437431 3.555879 4.955371 2.505537 14 H 1.125179 2.867396 3.194448 2.118331 4.812356 15 H 1.119927 3.432931 3.282498 2.130824 3.949158 16 H 3.433783 1.119094 3.284164 2.131429 3.545716 17 H 2.867276 1.125109 3.193496 2.118760 4.598656 18 H 3.407803 3.419956 1.095583 3.557261 2.352011 19 H 2.201414 2.216505 3.557398 1.095573 3.366877 20 H 4.355483 3.617316 2.687952 3.818061 1.089617 21 H 3.825304 2.955688 3.819611 2.688630 2.217636 22 H 3.404696 2.155698 2.118788 3.193327 4.272868 23 H 3.934387 2.224890 2.131424 3.284366 3.068054 24 H 2.221871 3.933966 2.130749 3.282120 3.525754 25 H 2.155052 3.407838 2.118383 3.194914 4.501214 6 7 8 9 10 6 C 0.000000 7 C 3.497087 0.000000 8 C 3.742104 2.482857 0.000000 9 C 2.305967 4.111601 3.447678 0.000000 10 O 2.354712 4.826087 3.779309 1.410152 0.000000 11 C 1.492209 4.530097 3.936214 2.273953 1.410133 12 O 2.505572 5.438914 4.678789 3.404959 2.240311 13 O 3.509997 4.744688 3.852186 1.218724 2.240330 14 H 4.501550 3.406936 2.155068 5.027564 4.866704 15 H 3.526734 3.934114 2.221821 3.817471 3.293415 16 H 3.067513 2.224913 3.934379 4.813783 5.123721 17 H 4.272782 2.155665 3.405252 5.562075 5.817601 18 H 3.368006 2.216467 2.201383 2.601417 3.691402 19 H 2.351601 3.420188 3.407722 4.059579 3.690769 20 H 2.217644 2.954937 3.824273 2.271448 3.383626 21 H 1.089622 3.618979 4.356567 3.376482 3.383629 22 H 4.599604 1.125105 2.867328 5.108555 5.817873 23 H 3.547221 1.119095 3.433834 4.228836 5.124450 24 H 3.949046 3.432882 1.119934 3.046369 3.292663 25 H 4.813112 2.867877 1.125175 4.519276 4.866398 11 12 13 14 15 11 C 0.000000 12 O 1.218721 0.000000 13 O 3.404959 4.445324 0.000000 14 H 4.520376 4.788697 5.691971 0.000000 15 H 3.047963 3.214919 4.545712 1.816282 0.000000 16 H 4.228741 4.844359 5.814622 3.896623 4.243071 17 H 5.108883 5.621499 6.407441 2.801560 3.896813 18 H 4.060768 5.174009 2.786421 4.189565 3.968806 19 H 2.601457 2.787296 5.172637 2.904582 2.410682 20 H 3.376509 4.564634 2.938507 5.334296 4.765662 21 H 2.271492 2.938571 4.564606 4.755066 4.041747 22 H 5.563049 6.408765 5.620581 3.519802 4.487422 23 H 4.815216 5.816335 4.843826 4.488997 4.839674 24 H 3.817551 4.546281 3.212615 2.874350 2.325541 25 H 5.028338 5.693272 4.786660 2.133495 2.873823 16 17 18 19 20 16 H 0.000000 17 H 1.815356 0.000000 18 H 3.986334 4.198316 0.000000 19 H 2.437043 2.919540 4.273410 0.000000 20 H 3.558547 4.669295 2.186712 4.062766 0.000000 21 H 2.505603 3.995722 4.064088 2.187091 2.744624 22 H 2.873527 2.129810 2.919711 4.198294 3.995254 23 H 2.329315 2.873298 2.436937 3.986881 2.505385 24 H 4.839180 4.487804 2.410546 3.968208 4.040421 25 H 4.489774 3.521275 2.904503 4.189854 4.754255 21 22 23 24 25 21 H 0.000000 22 H 4.670824 0.000000 23 H 3.560608 1.815345 0.000000 24 H 4.765989 3.896957 4.242950 0.000000 25 H 5.335743 2.802100 3.896964 1.816261 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.357607 0.791632 1.455703 2 6 0 -2.369303 0.794816 -0.811606 3 6 0 -1.421046 -1.339860 0.123503 4 6 0 -1.419674 1.340507 0.124262 5 6 0 0.770666 -0.679281 -1.247253 6 6 0 0.771605 0.679978 -1.247006 7 6 0 -2.370294 -0.792694 -0.811889 8 6 0 -1.357982 -0.791808 1.455224 9 6 0 1.673141 -1.137450 -0.150798 10 8 0 2.209164 -0.000960 0.489201 11 6 0 1.674749 1.136503 -0.150373 12 8 0 2.022859 2.221863 0.281014 13 8 0 2.019736 -2.223460 0.280181 14 1 0 -2.278099 1.066710 2.041412 15 1 0 -0.464452 1.162269 2.020625 16 1 0 -2.195931 1.165812 -1.853084 17 1 0 -3.420507 1.066546 -0.516642 18 1 0 -0.728687 -2.136560 -0.170112 19 1 0 -0.726615 2.136850 -0.168633 20 1 0 0.297483 -1.371519 -1.943074 21 1 0 0.299475 1.373105 -1.942667 22 1 0 -3.421749 -1.063264 -0.516766 23 1 0 -2.197646 -1.163503 -1.853555 24 1 0 -0.464655 -1.163272 2.019347 25 1 0 -2.278218 -1.066785 2.041375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1500352 0.7173590 0.5890441 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0892214871 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000008 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699433627665E-02 A.U. after 9 cycles NFock= 8 Conv=0.98D-08 -V/T= 0.9999 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 -0.000002089 -0.000003327 -0.000003519 2 6 0.000005394 0.000020595 -0.000002527 3 6 -0.000007668 -0.000004617 -0.000014627 4 6 0.000007624 -0.000013813 0.000009655 5 6 0.000004408 0.000004517 -0.000006087 6 6 0.000002296 -0.000000614 0.000002559 7 6 0.000001088 -0.000017527 0.000006700 8 6 0.000002115 0.000004568 0.000005175 9 6 -0.000012363 0.000009085 0.000005311 10 8 -0.000005055 0.000009335 -0.000002876 11 6 0.000005057 -0.000002611 -0.000006306 12 8 -0.000000017 -0.000002391 0.000002032 13 8 -0.000001135 -0.000001853 0.000005354 14 1 -0.000000842 0.000002377 0.000001114 15 1 0.000001639 -0.000000263 -0.000001965 16 1 -0.000001091 -0.000000322 0.000000541 17 1 0.000001042 0.000000183 -0.000001363 18 1 0.000002182 -0.000000703 -0.000000583 19 1 -0.000000751 0.000001870 -0.000004542 20 1 -0.000002660 0.000001464 -0.000004125 21 1 0.000000395 -0.000002454 0.000007071 22 1 0.000000143 -0.000000908 0.000001439 23 1 -0.000000426 0.000000460 0.000000349 24 1 0.000000334 -0.000001276 0.000000995 25 1 0.000000381 -0.000001774 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020595 RMS 0.000005488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016446 RMS 0.000002924 Search for a saddle point. Step number 73 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 50 51 54 55 56 61 62 64 65 66 67 68 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02618 0.00010 0.00171 0.00223 0.00299 Eigenvalues --- 0.00566 0.00885 0.01236 0.01292 0.01722 Eigenvalues --- 0.02210 0.02403 0.02687 0.03118 0.03387 Eigenvalues --- 0.03555 0.03672 0.03805 0.03834 0.03957 Eigenvalues --- 0.04059 0.04136 0.04227 0.04352 0.04574 Eigenvalues --- 0.04867 0.05089 0.05454 0.06172 0.06539 Eigenvalues --- 0.06813 0.07191 0.07521 0.08558 0.08817 Eigenvalues --- 0.09356 0.09462 0.11582 0.11888 0.12744 Eigenvalues --- 0.14407 0.16823 0.16860 0.25188 0.28674 Eigenvalues --- 0.29208 0.34758 0.35176 0.36604 0.36884 Eigenvalues --- 0.37530 0.37695 0.37798 0.38074 0.38139 Eigenvalues --- 0.38344 0.38990 0.39419 0.40659 0.43331 Eigenvalues --- 0.43704 0.44999 0.45378 0.50766 0.52171 Eigenvalues --- 0.69473 0.93950 1.29246 1.31086 Eigenvectors required to have negative eigenvalues: R9 R13 D53 D63 D54 1 -0.56913 -0.54483 -0.17752 0.16180 -0.15106 D61 A15 D62 D52 D27 1 0.14086 0.13854 0.13773 -0.13490 0.12934 RFO step: Lambda0=3.633289815D-10 Lambda=-4.65558148D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095361 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72399 0.00000 0.00000 -0.00001 -0.00001 2.72398 R2 2.99227 0.00000 0.00000 0.00001 0.00001 2.99228 R3 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 R4 2.11635 0.00000 0.00000 0.00003 0.00003 2.11638 R5 2.72240 0.00000 0.00000 0.00000 0.00000 2.72240 R6 2.99996 -0.00001 0.00000 -0.00007 -0.00007 2.99989 R7 2.11478 0.00000 0.00000 0.00000 0.00000 2.11478 R8 2.12615 0.00000 0.00000 0.00001 0.00001 2.12615 R9 5.04204 0.00000 0.00000 0.00046 0.00046 5.04250 R10 2.72240 0.00000 0.00000 0.00001 0.00001 2.72241 R11 2.72397 0.00001 0.00000 0.00001 0.00001 2.72399 R12 2.07035 0.00000 0.00000 -0.00002 -0.00002 2.07034 R13 5.04184 0.00000 0.00000 -0.00030 -0.00030 5.04154 R14 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R15 2.56863 0.00001 0.00000 0.00003 0.00003 2.56866 R16 2.81981 0.00002 0.00000 0.00011 0.00011 2.81991 R17 2.05908 0.00000 0.00000 0.00001 0.00001 2.05908 R18 2.81987 0.00000 0.00000 -0.00003 -0.00003 2.81983 R19 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R20 2.12614 0.00000 0.00000 0.00001 0.00001 2.12615 R21 2.11478 0.00000 0.00000 0.00001 0.00001 2.11479 R22 2.11637 0.00000 0.00000 -0.00002 -0.00002 2.11634 R23 2.12627 0.00000 0.00000 0.00000 0.00000 2.12627 R24 2.66480 0.00000 0.00000 -0.00002 -0.00002 2.66478 R25 2.30306 0.00000 0.00000 0.00000 0.00000 2.30305 R26 2.66477 0.00001 0.00000 0.00001 0.00001 2.66478 R27 2.30305 0.00000 0.00000 0.00001 0.00001 2.30306 A1 1.96112 0.00000 0.00000 0.00010 0.00010 1.96122 A2 1.93104 0.00000 0.00000 0.00011 0.00011 1.93115 A3 1.95438 0.00000 0.00000 -0.00016 -0.00016 1.95422 A4 1.81774 0.00000 0.00000 -0.00010 -0.00010 1.81763 A5 1.90846 0.00000 0.00000 0.00009 0.00009 1.90856 A6 1.88488 0.00000 0.00000 -0.00005 -0.00005 1.88483 A7 1.95985 0.00000 0.00000 0.00005 0.00005 1.95990 A8 1.95722 0.00000 0.00000 -0.00001 -0.00001 1.95720 A9 1.93273 0.00000 0.00000 -0.00003 -0.00003 1.93270 A10 1.90863 0.00000 0.00000 -0.00007 -0.00007 1.90856 A11 1.81417 0.00000 0.00000 0.00005 0.00005 1.81422 A12 1.88458 0.00000 0.00000 0.00001 0.00001 1.88460 A13 1.68469 0.00000 0.00000 0.00011 0.00011 1.68480 A14 1.92258 0.00000 0.00000 0.00011 0.00011 1.92269 A15 1.07383 0.00000 0.00000 -0.00030 -0.00030 1.07354 A16 2.07634 0.00000 0.00000 -0.00012 -0.00012 2.07622 A17 2.11599 0.00000 0.00000 0.00006 0.00006 2.11605 A18 2.09028 0.00000 0.00000 0.00005 0.00005 2.09033 A19 2.07623 0.00000 0.00000 0.00004 0.00004 2.07627 A20 1.92314 0.00000 0.00000 -0.00112 -0.00112 1.92202 A21 2.09033 0.00000 0.00000 0.00000 0.00000 2.09032 A22 1.68477 0.00000 0.00000 0.00086 0.00086 1.68564 A23 2.11607 0.00000 0.00000 -0.00003 -0.00003 2.11604 A24 1.07355 0.00000 0.00000 0.00025 0.00025 1.07380 A25 1.82147 -0.00001 0.00000 -0.00052 -0.00052 1.82095 A26 1.61410 0.00001 0.00000 0.00030 0.00030 1.61440 A27 1.38377 0.00000 0.00000 0.00027 0.00027 1.38404 A28 1.88231 0.00000 0.00000 -0.00002 -0.00002 1.88228 A29 2.25974 0.00000 0.00000 -0.00003 -0.00003 2.25971 A30 2.13746 0.00000 0.00000 0.00005 0.00005 2.13750 A31 1.82048 0.00001 0.00000 0.00053 0.00053 1.82101 A32 1.61444 0.00000 0.00000 -0.00010 -0.00010 1.61434 A33 1.38450 -0.00001 0.00000 -0.00035 -0.00035 1.38415 A34 1.88230 0.00000 0.00000 0.00002 0.00002 1.88232 A35 2.25971 0.00000 0.00000 0.00006 0.00006 2.25978 A36 2.13747 0.00000 0.00000 -0.00009 -0.00009 2.13738 A37 1.95982 0.00000 0.00000 0.00004 0.00004 1.95985 A38 1.81421 0.00000 0.00000 -0.00002 -0.00002 1.81419 A39 1.90860 0.00000 0.00000 0.00008 0.00008 1.90868 A40 1.93278 0.00000 0.00000 0.00001 0.00001 1.93278 A41 1.95721 0.00000 0.00000 -0.00007 -0.00007 1.95714 A42 1.88457 0.00000 0.00000 -0.00004 -0.00004 1.88453 A43 1.96113 0.00000 0.00000 -0.00005 -0.00005 1.96108 A44 1.90852 0.00000 0.00000 -0.00011 -0.00011 1.90841 A45 1.81772 0.00000 0.00000 0.00003 0.00003 1.81775 A46 1.95428 0.00000 0.00000 0.00013 0.00013 1.95441 A47 1.93113 0.00000 0.00000 -0.00006 -0.00006 1.93107 A48 1.88484 0.00000 0.00000 0.00005 0.00005 1.88489 A49 1.89223 0.00000 0.00000 -0.00003 -0.00003 1.89220 A50 2.35387 0.00001 0.00000 0.00008 0.00008 2.35395 A51 2.03708 0.00000 0.00000 -0.00005 -0.00005 2.03703 A52 1.87569 0.00000 0.00000 0.00004 0.00004 1.87573 A53 1.89222 0.00000 0.00000 -0.00001 -0.00001 1.89221 A54 2.35388 0.00000 0.00000 0.00003 0.00003 2.35391 A55 2.03708 0.00000 0.00000 -0.00002 -0.00002 2.03706 D1 0.80066 0.00000 0.00000 -0.00136 -0.00136 0.79930 D2 -1.11914 0.00000 0.00000 -0.00169 -0.00169 -1.12082 D3 -2.30533 0.00000 0.00000 -0.00146 -0.00146 -2.30678 D4 -1.22287 0.00000 0.00000 -0.00137 -0.00137 -1.22423 D5 3.14052 0.00000 0.00000 -0.00169 -0.00169 3.13883 D6 1.95433 0.00000 0.00000 -0.00146 -0.00146 1.95287 D7 2.95663 0.00000 0.00000 -0.00128 -0.00128 2.95535 D8 1.03684 0.00000 0.00000 -0.00161 -0.00161 1.03523 D9 -0.14935 0.00000 0.00000 -0.00138 -0.00138 -0.15073 D10 -0.00055 0.00000 0.00000 0.00218 0.00218 0.00163 D11 2.18076 0.00000 0.00000 0.00224 0.00224 2.18300 D12 -2.09137 0.00000 0.00000 0.00226 0.00226 -2.08911 D13 2.09016 0.00000 0.00000 0.00231 0.00231 2.09246 D14 -2.01171 0.00000 0.00000 0.00236 0.00236 -2.00935 D15 -0.00066 0.00000 0.00000 0.00238 0.00238 0.00172 D16 -2.18195 0.00000 0.00000 0.00224 0.00224 -2.17971 D17 -0.00064 0.00000 0.00000 0.00230 0.00230 0.00166 D18 2.01041 0.00000 0.00000 0.00232 0.00232 2.01273 D19 -0.79966 0.00000 0.00000 -0.00069 -0.00069 -0.80034 D20 1.24951 0.00000 0.00000 -0.00144 -0.00144 1.24807 D21 2.30579 0.00000 0.00000 -0.00059 -0.00059 2.30520 D22 -2.95705 0.00000 0.00000 -0.00062 -0.00062 -2.95767 D23 -0.90788 0.00000 0.00000 -0.00138 -0.00138 -0.90925 D24 0.14839 0.00000 0.00000 -0.00052 -0.00052 0.14787 D25 1.21973 0.00000 0.00000 -0.00061 -0.00061 1.21912 D26 -3.01429 0.00000 0.00000 -0.00137 -0.00137 -3.01565 D27 -1.95801 0.00000 0.00000 -0.00051 -0.00051 -1.95853 D28 -0.00031 0.00000 0.00000 0.00164 0.00164 0.00133 D29 2.08964 0.00000 0.00000 0.00166 0.00166 2.09130 D30 -2.18455 0.00000 0.00000 0.00164 0.00164 -2.18291 D31 2.18399 0.00000 0.00000 0.00161 0.00161 2.18559 D32 -2.00925 0.00000 0.00000 0.00163 0.00162 -2.00762 D33 -0.00025 0.00000 0.00000 0.00161 0.00161 0.00136 D34 -2.09020 0.00000 0.00000 0.00162 0.00162 -2.08858 D35 -0.00025 0.00000 0.00000 0.00164 0.00164 0.00139 D36 2.00875 0.00000 0.00000 0.00162 0.00162 2.01037 D37 1.13370 0.00000 0.00000 -0.00005 -0.00005 1.13365 D38 3.03844 0.00000 0.00000 -0.00005 -0.00005 3.03839 D39 -1.10511 0.00000 0.00000 -0.00008 -0.00008 -1.10519 D40 -1.03296 0.00000 0.00000 -0.00002 -0.00002 -1.03298 D41 0.87178 0.00000 0.00000 -0.00002 -0.00002 0.87176 D42 3.01142 0.00000 0.00000 -0.00005 -0.00005 3.01137 D43 -3.01802 0.00000 0.00000 0.00002 0.00002 -3.01800 D44 -1.11327 0.00000 0.00000 0.00002 0.00002 -1.11326 D45 1.02637 0.00000 0.00000 -0.00002 -0.00002 1.02635 D46 -1.24858 0.00000 0.00000 -0.00095 -0.00095 -1.24953 D47 3.01515 0.00000 0.00000 -0.00095 -0.00095 3.01420 D48 0.90874 0.00000 0.00000 -0.00086 -0.00086 0.90788 D49 0.79989 0.00000 0.00000 -0.00078 -0.00078 0.79911 D50 -1.21956 0.00000 0.00000 -0.00078 -0.00078 -1.22034 D51 2.95721 0.00000 0.00000 -0.00070 -0.00070 2.95651 D52 -2.30516 0.00000 0.00000 -0.00065 -0.00065 -2.30581 D53 1.95857 0.00000 0.00000 -0.00065 -0.00065 1.95792 D54 -0.14784 0.00000 0.00000 -0.00056 -0.00056 -0.14841 D55 1.11938 0.00000 0.00000 -0.00110 -0.00110 1.11828 D56 -1.03660 0.00000 0.00000 -0.00102 -0.00102 -1.03762 D57 -3.14024 0.00000 0.00000 -0.00113 -0.00113 -3.14137 D58 -0.79997 0.00000 0.00000 -0.00125 -0.00125 -0.80122 D59 -2.95595 0.00000 0.00000 -0.00117 -0.00117 -2.95713 D60 1.22360 0.00000 0.00000 -0.00128 -0.00128 1.22232 D61 2.30563 0.00000 0.00000 -0.00138 -0.00138 2.30425 D62 0.14965 0.00000 0.00000 -0.00130 -0.00130 0.14835 D63 -1.95399 0.00000 0.00000 -0.00141 -0.00141 -1.95540 D64 1.03302 0.00000 0.00000 0.00043 0.00043 1.03346 D65 -0.87168 0.00000 0.00000 0.00037 0.00037 -0.87131 D66 -3.01122 0.00000 0.00000 0.00042 0.00042 -3.01080 D67 -1.13377 0.00000 0.00000 0.00037 0.00037 -1.13340 D68 -3.03848 0.00000 0.00000 0.00031 0.00031 -3.03817 D69 1.10517 0.00000 0.00000 0.00036 0.00036 1.10553 D70 3.01785 0.00000 0.00000 0.00095 0.00095 3.01880 D71 1.11314 0.00000 0.00000 0.00089 0.00089 1.11403 D72 -1.02640 0.00000 0.00000 0.00094 0.00094 -1.02546 D73 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D74 1.70057 0.00001 0.00000 0.00008 0.00008 1.70065 D75 -1.53318 0.00000 0.00000 0.00000 0.00000 -1.53317 D76 -1.70056 0.00000 0.00000 -0.00014 -0.00014 -1.70070 D77 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D78 3.04946 0.00000 0.00000 -0.00013 -0.00013 3.04933 D79 1.53301 0.00000 0.00000 -0.00008 -0.00008 1.53293 D80 -3.04960 0.00000 0.00000 0.00001 0.00001 -3.04959 D81 -0.00016 0.00000 0.00000 -0.00007 -0.00007 -0.00023 D82 -1.85407 0.00000 0.00000 0.00047 0.00047 -1.85360 D83 1.28559 0.00000 0.00000 0.00060 0.00060 1.28619 D84 -0.00490 0.00000 0.00000 0.00002 0.00002 -0.00488 D85 3.13476 0.00000 0.00000 0.00016 0.00016 3.13491 D86 3.05256 0.00000 0.00000 -0.00004 -0.00004 3.05252 D87 -0.09097 0.00000 0.00000 0.00009 0.00009 -0.09088 D88 1.85312 0.00001 0.00000 0.00060 0.00060 1.85372 D89 -1.28651 0.00000 0.00000 0.00060 0.00060 -1.28591 D90 0.00487 0.00000 0.00000 0.00007 0.00007 0.00495 D91 -3.13475 0.00000 0.00000 0.00007 0.00007 -3.13468 D92 -3.05243 0.00000 0.00000 0.00013 0.00013 -3.05229 D93 0.09113 0.00000 0.00000 0.00013 0.00013 0.09127 D94 0.00787 0.00000 0.00000 0.00002 0.00002 0.00789 D95 -3.13219 0.00000 0.00000 -0.00008 -0.00008 -3.13227 D96 -0.00786 0.00000 0.00000 -0.00006 -0.00006 -0.00792 D97 3.13217 0.00000 0.00000 -0.00006 -0.00006 3.13212 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004474 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-2.309272D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253475 -0.489277 2.249239 2 6 0 3.241318 -0.935158 0.015476 3 6 0 2.487783 1.393353 0.599180 4 6 0 2.256736 -1.243605 1.020902 5 6 0 0.233839 0.717617 -0.659137 6 6 0 0.116892 -0.619601 -0.445119 7 6 0 3.377423 0.626506 -0.235041 8 6 0 2.391237 1.068386 2.000221 9 6 0 -0.615526 1.418002 0.348235 10 8 0 -1.240255 0.446301 1.156942 11 6 0 -0.811093 -0.819086 0.706265 12 8 0 -1.246272 -1.789314 1.301722 13 8 0 -0.864121 2.583857 0.601745 14 1 0 3.151364 -0.747954 2.876060 15 1 0 1.336171 -0.687719 2.860336 16 1 0 3.028067 -1.449288 -0.955384 17 1 0 4.268052 -1.245871 0.354816 18 1 0 1.863240 2.190686 0.181461 19 1 0 1.495635 -2.013650 0.853476 20 1 0 0.757527 1.248790 -1.453415 21 1 0 0.521201 -1.451338 -1.021335 22 1 0 4.451054 0.849045 0.017273 23 1 0 3.226375 0.842299 -1.322702 24 1 0 1.539414 1.600101 2.496105 25 1 0 3.337938 1.350389 2.538972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482809 0.000000 3 C 2.514337 2.516046 0.000000 4 C 1.441470 1.440633 2.680444 0.000000 5 C 3.740879 3.497384 2.668378 3.280402 0.000000 6 C 3.441154 3.173919 3.280803 2.667870 1.359277 7 C 2.946164 1.587475 1.440638 2.516078 3.173370 8 C 1.583447 2.945512 1.441472 2.514451 3.442323 9 C 3.934806 4.530269 3.113536 3.973226 1.492233 10 O 3.778170 4.826580 3.886679 3.886288 2.354721 11 C 3.446900 4.112505 3.973529 3.113003 2.306006 12 O 3.851768 4.745785 4.956420 3.556364 3.510043 13 O 4.677370 5.438915 3.557044 4.956300 2.505632 14 H 1.125177 2.868114 3.195265 2.118406 4.812221 15 H 1.119940 3.432789 3.281752 2.130720 3.946745 16 H 3.433835 1.119095 3.284689 2.131422 3.548372 17 H 2.867018 1.125112 3.192895 2.118742 4.599811 18 H 3.407374 3.420168 1.095574 3.557226 2.351911 19 H 2.201406 2.216483 3.557624 1.095570 3.367484 20 H 4.355271 3.618907 2.688463 3.818626 1.089620 21 H 3.824002 2.956426 3.819133 2.688115 2.217686 22 H 3.406191 2.155654 2.118802 3.193977 4.273138 23 H 3.934259 2.224925 2.131386 3.283850 3.067757 24 H 2.221785 3.934150 2.130838 3.282902 3.526876 25 H 2.155082 3.406038 2.118349 3.194111 4.501526 6 7 8 9 10 6 C 0.000000 7 C 3.496853 0.000000 8 C 3.741876 2.482784 0.000000 9 C 2.306009 4.112216 3.448465 0.000000 10 O 2.354696 4.826287 3.779662 1.410140 0.000000 11 C 1.492191 4.529841 3.935961 2.273983 1.410140 12 O 2.505574 5.438418 4.678229 3.404975 2.240306 13 O 3.510050 4.745748 3.853536 1.218722 2.240283 14 H 4.500525 3.408694 2.154990 5.027000 4.864970 15 H 3.523821 3.933860 2.221906 3.814949 3.290216 16 H 3.069803 2.224829 3.934442 4.816279 5.125793 17 H 4.273668 2.155678 3.403760 5.562877 5.817929 18 H 3.367499 2.216503 2.201415 2.601757 3.691358 19 H 2.351735 3.420003 3.408236 4.060604 3.691686 20 H 2.217647 2.955593 3.824808 2.271530 3.383649 21 H 1.089623 3.618521 4.356127 3.376535 3.383586 22 H 4.599532 1.125109 2.867584 5.109157 5.818251 23 H 3.546293 1.119101 3.433713 4.228909 5.124084 24 H 3.949867 3.432976 1.119921 3.047995 3.294112 25 H 4.812567 2.867179 1.125176 4.520374 4.866953 11 12 13 14 15 11 C 0.000000 12 O 1.218726 0.000000 13 O 3.404961 4.445293 0.000000 14 H 4.518200 4.785621 5.691888 0.000000 15 H 3.044342 3.211199 4.543757 1.816260 0.000000 16 H 4.230529 4.845629 5.817218 3.897054 4.242902 17 H 5.109146 5.621364 6.408353 2.802068 3.896805 18 H 4.060321 5.173438 2.787422 4.189957 3.967290 19 H 2.601854 2.787348 5.173866 2.904181 2.410603 20 H 3.376522 4.564654 2.938677 5.334960 4.763753 21 H 2.271421 2.938500 4.564680 4.754176 4.039141 22 H 5.563053 6.408610 5.621589 3.523105 4.488558 23 H 4.814359 5.815287 4.844448 4.490449 4.838557 24 H 3.818492 4.546948 3.214554 2.873345 2.325531 25 H 5.027911 5.692408 4.788694 2.133420 2.874757 16 17 18 19 20 16 H 0.000000 17 H 1.815369 0.000000 18 H 3.987311 4.197987 0.000000 19 H 2.436971 2.919664 4.273544 0.000000 20 H 3.561322 4.670848 2.186913 4.063258 0.000000 21 H 2.507734 3.996861 4.063512 2.186466 2.744674 22 H 2.872854 2.129813 2.919544 4.198662 3.995606 23 H 2.329295 2.873954 2.436963 3.985932 2.505501 24 H 4.840210 4.486663 2.410650 3.969804 4.041470 25 H 4.488288 3.517985 2.904943 4.189479 4.754787 21 22 23 24 25 21 H 0.000000 22 H 4.670569 0.000000 23 H 3.559432 1.815328 0.000000 24 H 4.766595 3.896965 4.243040 0.000000 25 H 5.334741 2.801667 3.896553 1.816282 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.356389 0.791858 1.455190 2 6 0 -2.370671 0.793744 -0.810989 3 6 0 -1.420736 -1.340227 0.124038 4 6 0 -1.420260 1.340217 0.123628 5 6 0 0.771031 -0.679744 -1.247151 6 6 0 0.771055 0.679533 -1.247199 7 6 0 -2.370226 -0.793731 -0.811508 8 6 0 -1.357947 -0.791589 1.455539 9 6 0 1.673996 -1.137053 -0.150664 10 8 0 2.209271 -0.000027 0.488983 11 6 0 1.673956 1.136930 -0.150753 12 8 0 2.021325 2.222618 0.280418 13 8 0 2.021555 -2.222675 0.280508 14 1 0 -2.275646 1.067815 2.042418 15 1 0 -0.462000 1.162222 2.018364 16 1 0 -2.199036 1.164977 -1.852672 17 1 0 -3.421707 1.064536 -0.514556 18 1 0 -0.727989 -2.136680 -0.169302 19 1 0 -0.728001 2.136864 -0.170317 20 1 0 0.298256 -1.372428 -1.942810 21 1 0 0.298486 1.372246 -1.942975 22 1 0 -3.421525 -1.065275 -0.516714 23 1 0 -2.196977 -1.164318 -1.853160 24 1 0 -0.465196 -1.163306 2.020381 25 1 0 -2.278728 -1.065603 2.041285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501228 0.7173180 0.5889916 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0866104623 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 -0.000084 -0.000192 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699434624033E-02 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9999 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 -0.000004947 0.000000944 0.000011762 2 6 -0.000000365 0.000007230 -0.000009543 3 6 -0.000014573 -0.000013793 0.000014790 4 6 0.000011734 0.000003438 -0.000000110 5 6 -0.000011027 -0.000004919 0.000024474 6 6 0.000004570 0.000011204 -0.000009526 7 6 0.000001407 -0.000009793 -0.000003103 8 6 0.000003384 0.000005967 -0.000006206 9 6 0.000005835 -0.000016943 -0.000024986 10 8 -0.000006980 -0.000003630 0.000007487 11 6 -0.000005387 0.000005699 0.000005428 12 8 0.000004250 0.000003712 -0.000002350 13 8 0.000010871 0.000000351 -0.000002707 14 1 0.000000375 -0.000000897 -0.000001000 15 1 -0.000000142 -0.000000061 0.000001515 16 1 -0.000000240 -0.000000097 0.000000359 17 1 -0.000000470 0.000000546 -0.000000101 18 1 0.000003878 -0.000000001 -0.000003733 19 1 -0.000002855 0.000001570 -0.000003865 20 1 -0.000004174 0.000004136 0.000004402 21 1 0.000005005 0.000005357 -0.000001063 22 1 -0.000000217 -0.000000126 0.000000600 23 1 0.000000427 -0.000001500 -0.000000380 24 1 -0.000000309 -0.000000396 -0.000001266 25 1 -0.000000048 0.000002001 -0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024986 RMS 0.000007070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028587 RMS 0.000003935 Search for a saddle point. Step number 74 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 50 51 54 55 56 61 62 64 65 66 67 68 69 70 71 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02607 0.00003 0.00190 0.00247 0.00296 Eigenvalues --- 0.00569 0.00892 0.01239 0.01264 0.01685 Eigenvalues --- 0.02134 0.02307 0.02547 0.03109 0.03384 Eigenvalues --- 0.03547 0.03668 0.03803 0.03826 0.03945 Eigenvalues --- 0.04059 0.04127 0.04208 0.04343 0.04568 Eigenvalues --- 0.04847 0.05063 0.05451 0.06153 0.06538 Eigenvalues --- 0.06811 0.07191 0.07520 0.08559 0.08821 Eigenvalues --- 0.09351 0.09461 0.11581 0.11890 0.12718 Eigenvalues --- 0.14385 0.16820 0.16856 0.25183 0.28675 Eigenvalues --- 0.29200 0.34760 0.35181 0.36615 0.36905 Eigenvalues --- 0.37529 0.37695 0.37797 0.38074 0.38139 Eigenvalues --- 0.38344 0.38989 0.39419 0.40664 0.43331 Eigenvalues --- 0.43710 0.44999 0.45373 0.50759 0.52197 Eigenvalues --- 0.69467 0.93854 1.29245 1.31084 Eigenvectors required to have negative eigenvalues: R9 R13 D53 D63 D54 1 -0.56839 -0.54661 -0.17536 0.16003 -0.14933 D61 A15 D62 D52 D27 1 0.13937 0.13852 0.13622 -0.13327 0.12963 RFO step: Lambda0=1.450970247D-11 Lambda=-2.10675689D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067537 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72398 0.00001 0.00000 0.00000 0.00000 2.72398 R2 2.99228 0.00000 0.00000 0.00001 0.00001 2.99229 R3 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 R4 2.11638 0.00000 0.00000 -0.00002 -0.00002 2.11636 R5 2.72240 0.00000 0.00000 0.00001 0.00001 2.72241 R6 2.99989 -0.00001 0.00000 -0.00001 -0.00001 2.99988 R7 2.11478 0.00000 0.00000 0.00000 0.00000 2.11479 R8 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 R9 5.04250 0.00000 0.00000 -0.00031 -0.00031 5.04219 R10 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R11 2.72399 -0.00001 0.00000 0.00000 0.00000 2.72398 R12 2.07034 0.00000 0.00000 0.00001 0.00001 2.07034 R13 5.04154 0.00000 0.00000 0.00037 0.00037 5.04192 R14 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R15 2.56866 -0.00002 0.00000 -0.00002 -0.00002 2.56864 R16 2.81991 -0.00003 0.00000 -0.00005 -0.00005 2.81986 R17 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R18 2.81983 0.00001 0.00000 0.00002 0.00002 2.81985 R19 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R20 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 R21 2.11479 0.00000 0.00000 -0.00001 -0.00001 2.11479 R22 2.11634 0.00000 0.00000 0.00002 0.00002 2.11636 R23 2.12627 0.00000 0.00000 0.00000 0.00000 2.12627 R24 2.66478 0.00000 0.00000 0.00001 0.00001 2.66479 R25 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 R26 2.66478 0.00000 0.00000 0.00000 0.00000 2.66478 R27 2.30306 -0.00001 0.00000 0.00000 0.00000 2.30305 A1 1.96122 -0.00001 0.00000 -0.00008 -0.00008 1.96114 A2 1.93115 0.00000 0.00000 -0.00005 -0.00005 1.93110 A3 1.95422 0.00000 0.00000 0.00010 0.00010 1.95433 A4 1.81763 0.00000 0.00000 0.00008 0.00008 1.81771 A5 1.90856 0.00000 0.00000 -0.00007 -0.00007 1.90848 A6 1.88483 0.00000 0.00000 0.00003 0.00003 1.88487 A7 1.95990 0.00000 0.00000 -0.00003 -0.00003 1.95987 A8 1.95720 0.00000 0.00000 -0.00002 -0.00002 1.95718 A9 1.93270 0.00000 0.00000 0.00003 0.00003 1.93273 A10 1.90856 0.00000 0.00000 0.00006 0.00006 1.90862 A11 1.81422 0.00000 0.00000 -0.00001 -0.00001 1.81421 A12 1.88460 0.00000 0.00000 -0.00003 -0.00003 1.88457 A13 1.68480 0.00000 0.00000 0.00023 0.00023 1.68503 A14 1.92269 0.00000 0.00000 -0.00025 -0.00025 1.92244 A15 1.07354 0.00000 0.00000 0.00012 0.00012 1.07365 A16 2.07622 0.00000 0.00000 0.00008 0.00008 2.07630 A17 2.11605 0.00000 0.00000 -0.00006 -0.00006 2.11599 A18 2.09033 0.00000 0.00000 -0.00001 -0.00001 2.09032 A19 2.07627 0.00001 0.00000 -0.00001 -0.00001 2.07626 A20 1.92202 0.00000 0.00000 0.00046 0.00046 1.92248 A21 2.09032 0.00000 0.00000 0.00003 0.00003 2.09035 A22 1.68564 0.00000 0.00000 -0.00042 -0.00042 1.68521 A23 2.11604 0.00000 0.00000 -0.00002 -0.00002 2.11601 A24 1.07380 0.00000 0.00000 -0.00014 -0.00014 1.07366 A25 1.82095 0.00000 0.00000 0.00012 0.00012 1.82107 A26 1.61440 0.00000 0.00000 -0.00008 -0.00008 1.61432 A27 1.38404 0.00000 0.00000 -0.00008 -0.00008 1.38396 A28 1.88228 0.00001 0.00000 0.00001 0.00001 1.88229 A29 2.25971 0.00000 0.00000 0.00004 0.00004 2.25975 A30 2.13750 -0.00001 0.00000 -0.00005 -0.00005 2.13746 A31 1.82101 0.00000 0.00000 -0.00014 -0.00014 1.82088 A32 1.61434 0.00000 0.00000 0.00015 0.00015 1.61450 A33 1.38415 0.00000 0.00000 -0.00005 -0.00005 1.38410 A34 1.88232 0.00000 0.00000 -0.00001 -0.00001 1.88231 A35 2.25978 0.00000 0.00000 -0.00002 -0.00002 2.25976 A36 2.13738 0.00000 0.00000 0.00004 0.00004 2.13742 A37 1.95985 0.00000 0.00000 -0.00001 -0.00001 1.95984 A38 1.81419 0.00000 0.00000 0.00003 0.00003 1.81423 A39 1.90868 0.00000 0.00000 -0.00006 -0.00006 1.90863 A40 1.93278 0.00000 0.00000 -0.00002 -0.00002 1.93276 A41 1.95714 0.00000 0.00000 0.00003 0.00003 1.95717 A42 1.88453 0.00000 0.00000 0.00003 0.00003 1.88456 A43 1.96108 0.00000 0.00000 0.00004 0.00004 1.96112 A44 1.90841 0.00000 0.00000 0.00007 0.00007 1.90849 A45 1.81775 0.00000 0.00000 -0.00003 -0.00003 1.81772 A46 1.95441 0.00000 0.00000 -0.00009 -0.00009 1.95432 A47 1.93107 0.00000 0.00000 0.00004 0.00004 1.93111 A48 1.88489 0.00000 0.00000 -0.00003 -0.00003 1.88486 A49 1.89220 0.00001 0.00000 0.00002 0.00002 1.89222 A50 2.35395 -0.00001 0.00000 -0.00005 -0.00005 2.35390 A51 2.03703 0.00001 0.00000 0.00003 0.00003 2.03706 A52 1.87573 -0.00001 0.00000 -0.00003 -0.00003 1.87570 A53 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A54 2.35391 0.00000 0.00000 -0.00002 -0.00002 2.35389 A55 2.03706 0.00000 0.00000 0.00001 0.00001 2.03707 D1 0.79930 0.00000 0.00000 0.00100 0.00100 0.80030 D2 -1.12082 0.00000 0.00000 0.00121 0.00121 -1.11961 D3 -2.30678 0.00000 0.00000 0.00116 0.00116 -2.30562 D4 -1.22423 0.00000 0.00000 0.00099 0.00099 -1.22325 D5 3.13883 0.00000 0.00000 0.00120 0.00120 3.14004 D6 1.95287 0.00000 0.00000 0.00115 0.00115 1.95402 D7 2.95535 0.00000 0.00000 0.00091 0.00091 2.95627 D8 1.03523 0.00000 0.00000 0.00113 0.00113 1.03636 D9 -0.15073 0.00000 0.00000 0.00108 0.00108 -0.14965 D10 0.00163 0.00000 0.00000 -0.00165 -0.00165 -0.00002 D11 2.18300 0.00000 0.00000 -0.00168 -0.00168 2.18132 D12 -2.08911 0.00000 0.00000 -0.00170 -0.00170 -2.09082 D13 2.09246 0.00000 0.00000 -0.00171 -0.00171 2.09075 D14 -2.00935 0.00000 0.00000 -0.00174 -0.00174 -2.01109 D15 0.00172 0.00000 0.00000 -0.00176 -0.00176 -0.00004 D16 -2.17971 0.00000 0.00000 -0.00167 -0.00167 -2.18138 D17 0.00166 0.00000 0.00000 -0.00170 -0.00170 -0.00004 D18 2.01273 0.00000 0.00000 -0.00172 -0.00172 2.01101 D19 -0.80034 0.00000 0.00000 0.00057 0.00057 -0.79977 D20 1.24807 0.00000 0.00000 0.00083 0.00083 1.24891 D21 2.30520 0.00000 0.00000 0.00040 0.00040 2.30560 D22 -2.95767 0.00000 0.00000 0.00053 0.00053 -2.95714 D23 -0.90925 0.00000 0.00000 0.00079 0.00079 -0.90846 D24 0.14787 0.00000 0.00000 0.00036 0.00036 0.14823 D25 1.21912 0.00000 0.00000 0.00055 0.00055 1.21968 D26 -3.01565 0.00000 0.00000 0.00082 0.00082 -3.01483 D27 -1.95853 0.00000 0.00000 0.00039 0.00039 -1.95814 D28 0.00133 0.00000 0.00000 -0.00129 -0.00129 0.00004 D29 2.09130 0.00000 0.00000 -0.00130 -0.00130 2.09000 D30 -2.18291 0.00000 0.00000 -0.00128 -0.00128 -2.18419 D31 2.18559 0.00000 0.00000 -0.00129 -0.00129 2.18430 D32 -2.00762 0.00000 0.00000 -0.00131 -0.00131 -2.00893 D33 0.00136 0.00000 0.00000 -0.00129 -0.00129 0.00007 D34 -2.08858 0.00000 0.00000 -0.00130 -0.00130 -2.08988 D35 0.00139 0.00000 0.00000 -0.00132 -0.00132 0.00007 D36 2.01037 0.00000 0.00000 -0.00130 -0.00130 2.00907 D37 1.13365 0.00000 0.00000 0.00012 0.00012 1.13377 D38 3.03839 0.00001 0.00000 0.00013 0.00013 3.03851 D39 -1.10519 0.00000 0.00000 0.00010 0.00010 -1.10509 D40 -1.03298 0.00000 0.00000 0.00001 0.00001 -1.03297 D41 0.87176 0.00000 0.00000 0.00001 0.00001 0.87177 D42 3.01137 0.00000 0.00000 -0.00001 -0.00001 3.01135 D43 -3.01800 0.00000 0.00000 -0.00011 -0.00011 -3.01810 D44 -1.11326 0.00000 0.00000 -0.00010 -0.00010 -1.11336 D45 1.02635 0.00000 0.00000 -0.00013 -0.00013 1.02622 D46 -1.24953 0.00000 0.00000 0.00071 0.00071 -1.24882 D47 3.01420 0.00000 0.00000 0.00070 0.00070 3.01490 D48 0.90788 0.00000 0.00000 0.00066 0.00066 0.90853 D49 0.79911 0.00000 0.00000 0.00060 0.00060 0.79971 D50 -1.22034 0.00000 0.00000 0.00058 0.00058 -1.21976 D51 2.95651 0.00000 0.00000 0.00055 0.00054 2.95706 D52 -2.30581 0.00000 0.00000 0.00042 0.00042 -2.30540 D53 1.95792 0.00000 0.00000 0.00040 0.00040 1.95832 D54 -0.14841 0.00000 0.00000 0.00036 0.00036 -0.14805 D55 1.11828 0.00000 0.00000 0.00113 0.00113 1.11941 D56 -1.03762 0.00000 0.00000 0.00107 0.00107 -1.03655 D57 -3.14137 0.00000 0.00000 0.00114 0.00114 -3.14023 D58 -0.80122 0.00000 0.00000 0.00097 0.00097 -0.80026 D59 -2.95713 0.00000 0.00000 0.00091 0.00091 -2.95622 D60 1.22232 0.00000 0.00000 0.00098 0.00098 1.22329 D61 2.30425 0.00000 0.00000 0.00115 0.00115 2.30539 D62 0.14835 0.00000 0.00000 0.00109 0.00109 0.14943 D63 -1.95540 0.00000 0.00000 0.00116 0.00116 -1.95424 D64 1.03346 0.00000 0.00000 -0.00004 -0.00004 1.03342 D65 -0.87131 0.00000 0.00000 -0.00005 -0.00005 -0.87137 D66 -3.01080 0.00000 0.00000 -0.00007 -0.00007 -3.01087 D67 -1.13340 0.00000 0.00000 0.00001 0.00001 -1.13339 D68 -3.03817 0.00000 0.00000 0.00000 0.00000 -3.03817 D69 1.10553 -0.00001 0.00000 -0.00001 -0.00001 1.10552 D70 3.01880 0.00000 0.00000 -0.00023 -0.00023 3.01857 D71 1.11403 0.00000 0.00000 -0.00024 -0.00024 1.11378 D72 -1.02546 0.00000 0.00000 -0.00026 -0.00026 -1.02572 D73 -0.00002 0.00000 0.00000 -0.00016 -0.00016 -0.00018 D74 1.70065 0.00000 0.00000 -0.00005 -0.00005 1.70060 D75 -1.53317 0.00000 0.00000 0.00002 0.00002 -1.53316 D76 -1.70070 0.00000 0.00000 -0.00012 -0.00012 -1.70083 D77 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D78 3.04933 0.00000 0.00000 0.00005 0.00005 3.04938 D79 1.53293 0.00000 0.00000 -0.00016 -0.00016 1.53277 D80 -3.04959 0.00000 0.00000 -0.00005 -0.00005 -3.04964 D81 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00021 D82 -1.85360 0.00000 0.00000 -0.00008 -0.00008 -1.85368 D83 1.28619 0.00000 0.00000 -0.00014 -0.00014 1.28605 D84 -0.00488 0.00000 0.00000 0.00002 0.00002 -0.00486 D85 3.13491 0.00000 0.00000 -0.00004 -0.00004 3.13487 D86 3.05252 0.00000 0.00000 0.00006 0.00006 3.05258 D87 -0.09088 0.00000 0.00000 0.00000 0.00000 -0.09088 D88 1.85372 0.00000 0.00000 -0.00010 -0.00010 1.85362 D89 -1.28591 0.00000 0.00000 -0.00007 -0.00007 -1.28598 D90 0.00495 0.00000 0.00000 0.00000 0.00000 0.00494 D91 -3.13468 0.00000 0.00000 0.00002 0.00002 -3.13466 D92 -3.05229 0.00000 0.00000 -0.00006 -0.00006 -3.05235 D93 0.09127 0.00000 0.00000 -0.00004 -0.00004 0.09123 D94 0.00789 0.00000 0.00000 -0.00002 -0.00002 0.00787 D95 -3.13227 0.00000 0.00000 0.00003 0.00003 -3.13224 D96 -0.00792 0.00000 0.00000 0.00002 0.00002 -0.00790 D97 3.13212 0.00000 0.00000 0.00000 0.00000 3.13211 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003092 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-1.052656D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254263 -0.489392 2.249421 2 6 0 3.240954 -0.935213 0.015140 3 6 0 2.487653 1.393268 0.599212 4 6 0 2.256837 -1.243642 1.021036 5 6 0 0.233970 0.717490 -0.659198 6 6 0 0.116804 -0.619682 -0.445086 7 6 0 3.377635 0.626502 -0.234716 8 6 0 2.390601 1.068373 2.000232 9 6 0 -0.615375 1.418083 0.348007 10 8 0 -1.240332 0.446571 1.156773 11 6 0 -0.811323 -0.818919 0.706237 12 8 0 -1.246682 -1.789038 1.301735 13 8 0 -0.863747 2.584019 0.601364 14 1 0 3.153000 -0.747476 2.875270 15 1 0 1.337739 -0.688424 2.861478 16 1 0 3.026856 -1.448839 -0.955802 17 1 0 4.267758 -1.246558 0.353681 18 1 0 1.863328 2.190652 0.181254 19 1 0 1.495496 -2.013503 0.853851 20 1 0 0.757833 1.248559 -1.453428 21 1 0 0.521097 -1.451507 -1.021183 22 1 0 4.451151 0.848701 0.018385 23 1 0 3.227338 0.842671 -1.322403 24 1 0 1.537952 1.599381 2.495474 25 1 0 3.336670 1.351393 2.539558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482807 0.000000 3 C 2.514372 2.516034 0.000000 4 C 1.441468 1.440640 2.680393 0.000000 5 C 3.741418 3.496871 2.668213 3.280429 0.000000 6 C 3.441813 3.173591 3.280770 2.668067 1.359264 7 C 2.945865 1.587470 1.440637 2.516056 3.173499 8 C 1.583450 2.945853 1.441470 2.514384 3.441910 9 C 3.935564 4.529909 3.113279 3.973330 1.492206 10 O 3.779166 4.826445 3.886512 3.886570 2.354721 11 C 3.447872 4.112431 3.973471 3.113373 2.305993 12 O 3.852766 4.745864 4.956397 3.556810 3.510024 13 O 4.678027 5.438495 3.556652 4.956325 2.505580 14 H 1.125177 2.867635 3.194670 2.118365 4.812414 15 H 1.119930 3.432896 3.282315 2.130782 3.948425 16 H 3.433787 1.119097 3.284263 2.131414 3.546994 17 H 2.867280 1.125110 3.193390 2.118768 4.599441 18 H 3.407753 3.420011 1.095578 3.557310 2.351887 19 H 2.201422 2.216477 3.557430 1.095572 3.367356 20 H 4.355556 3.618210 2.688224 3.818514 1.089619 21 H 3.824445 2.956036 3.819132 2.688245 2.217662 22 H 3.405045 2.155675 2.118783 3.193465 4.273284 23 H 3.934360 2.224877 2.131406 3.284247 3.068511 24 H 2.221849 3.934011 2.130781 3.282307 3.525629 25 H 2.155057 3.407406 2.118378 3.194707 4.501179 6 7 8 9 10 6 C 0.000000 7 C 3.497178 0.000000 8 C 3.741559 2.482837 0.000000 9 C 2.305985 4.112213 3.447903 0.000000 10 O 2.354711 4.826410 3.779118 1.410145 0.000000 11 C 1.492200 4.530122 3.935557 2.273962 1.410140 12 O 2.505568 5.438734 4.677876 3.404963 2.240313 13 O 3.510019 4.745548 3.852895 1.218722 2.240308 14 H 4.501065 3.407387 2.155053 5.027659 4.866245 15 H 3.525446 3.934034 2.221846 3.817010 3.292519 16 H 3.068670 2.224872 3.934377 4.815081 5.124884 17 H 4.273339 2.155663 3.404960 5.562853 5.818135 18 H 3.367584 2.216466 2.201411 2.601660 3.691363 19 H 2.351759 3.420095 3.407838 4.060473 3.691677 20 H 2.217655 2.955602 3.824418 2.271477 3.383637 21 H 1.089621 3.618904 4.355891 3.376507 3.383611 22 H 4.599731 1.125108 2.867376 5.109064 5.818128 23 H 3.547335 1.119099 3.433799 4.229398 5.124771 24 H 3.948518 3.432909 1.119930 3.046523 3.292408 25 H 4.812564 2.867706 1.125175 4.519514 4.866183 11 12 13 14 15 11 C 0.000000 12 O 1.218723 0.000000 13 O 3.404957 4.445311 0.000000 14 H 4.519476 4.787282 5.692431 0.000000 15 H 3.046401 3.213002 4.545717 1.816274 0.000000 16 H 4.229750 4.845135 5.815969 3.896786 4.242991 17 H 5.109230 5.621579 6.408355 2.801817 3.896867 18 H 4.060404 5.173545 2.787144 4.189699 3.968491 19 H 2.601967 2.787567 5.173682 2.904527 2.410661 20 H 3.376517 4.564647 2.938562 5.334661 4.765145 21 H 2.271451 2.938523 4.564638 4.754463 4.040328 22 H 5.563069 6.408585 5.621329 3.520621 4.487680 23 H 4.815293 5.816257 4.844600 4.489382 4.839390 24 H 3.816888 4.545391 3.213305 2.874084 2.325531 25 H 5.027640 5.692243 4.787428 2.133469 2.874059 16 17 18 19 20 16 H 0.000000 17 H 1.815352 0.000000 18 H 3.986551 4.198264 0.000000 19 H 2.436956 2.919557 4.273477 0.000000 20 H 3.559782 4.670206 2.186743 4.063094 0.000000 21 H 2.506613 3.996214 4.063589 2.186560 2.744674 22 H 2.873386 2.129827 2.919621 4.198346 3.995838 23 H 2.329294 2.873432 2.436915 3.986614 2.506066 24 H 4.839400 4.487592 2.410620 3.968584 4.040482 25 H 4.489413 3.520559 2.904598 4.189756 4.754462 21 22 23 24 25 21 H 0.000000 22 H 4.670865 0.000000 23 H 3.560580 1.815342 0.000000 24 H 4.765374 3.896951 4.242973 0.000000 25 H 5.335033 2.801978 3.896857 1.816267 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.357336 0.791977 1.455260 2 6 0 -2.370319 0.793644 -0.811498 3 6 0 -1.420563 -1.340158 0.124067 4 6 0 -1.420461 1.340235 0.123623 5 6 0 0.770992 -0.679622 -1.247114 6 6 0 0.771162 0.679642 -1.247138 7 6 0 -2.370359 -0.793826 -0.811264 8 6 0 -1.357378 -0.791473 1.455528 9 6 0 1.673911 -1.137056 -0.150679 10 8 0 2.209325 -0.000123 0.489028 11 6 0 1.674132 1.136906 -0.150682 12 8 0 2.021602 2.222551 0.280508 13 8 0 2.021288 -2.222759 0.280439 14 1 0 -2.277435 1.067106 2.041557 15 1 0 -0.463835 1.163086 2.019334 16 1 0 -2.197750 1.164395 -1.853200 17 1 0 -3.421510 1.064884 -0.516034 18 1 0 -0.727966 -2.136694 -0.169413 19 1 0 -0.727973 2.136783 -0.170057 20 1 0 0.298114 -1.372276 -1.942734 21 1 0 0.298607 1.372398 -1.942878 22 1 0 -3.421580 -1.064943 -0.515799 23 1 0 -2.197738 -1.164899 -1.852844 24 1 0 -0.463879 -1.162445 2.019693 25 1 0 -2.277466 -1.066363 2.041951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501106 0.7173021 0.5889859 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0851606925 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000020 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699435838590E-02 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 0.9999 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 -0.000003000 -0.000001402 0.000002221 2 6 0.000000275 0.000008325 -0.000003492 3 6 -0.000005233 -0.000003036 0.000001180 4 6 0.000007532 -0.000003080 0.000002780 5 6 -0.000001017 -0.000000060 0.000008313 6 6 0.000001437 0.000001751 -0.000004103 7 6 -0.000000355 -0.000008472 0.000001423 8 6 0.000002170 0.000003480 -0.000002244 9 6 -0.000002650 -0.000002973 -0.000006898 10 8 -0.000003939 0.000001258 -0.000000521 11 6 0.000000554 -0.000000353 0.000000970 12 8 0.000001086 0.000001300 -0.000000282 13 8 0.000004619 0.000000114 0.000002122 14 1 0.000000106 0.000001099 -0.000000442 15 1 0.000000392 -0.000000448 -0.000000102 16 1 -0.000000209 -0.000000059 0.000000262 17 1 0.000000160 0.000000472 -0.000000248 18 1 0.000001080 -0.000000868 -0.000000181 19 1 -0.000002505 0.000002204 -0.000001143 20 1 -0.000003490 0.000000793 -0.000001245 21 1 0.000002301 0.000001716 0.000001221 22 1 0.000000059 -0.000000672 0.000001017 23 1 0.000000105 -0.000000300 0.000000024 24 1 0.000000118 -0.000000030 -0.000000132 25 1 0.000000405 -0.000000761 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008472 RMS 0.000002712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009156 RMS 0.000001183 Search for a saddle point. Step number 75 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 50 51 54 55 56 61 62 64 65 66 67 68 69 70 71 72 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02597 0.00007 0.00186 0.00235 0.00309 Eigenvalues --- 0.00562 0.00934 0.01241 0.01248 0.01651 Eigenvalues --- 0.02041 0.02280 0.02514 0.03107 0.03382 Eigenvalues --- 0.03545 0.03666 0.03802 0.03821 0.03940 Eigenvalues --- 0.04058 0.04123 0.04200 0.04340 0.04566 Eigenvalues --- 0.04846 0.05054 0.05448 0.06145 0.06538 Eigenvalues --- 0.06810 0.07190 0.07520 0.08559 0.08829 Eigenvalues --- 0.09348 0.09462 0.11580 0.11889 0.12706 Eigenvalues --- 0.14373 0.16822 0.16853 0.25187 0.28682 Eigenvalues --- 0.29210 0.34767 0.35187 0.36628 0.36926 Eigenvalues --- 0.37529 0.37695 0.37797 0.38074 0.38140 Eigenvalues --- 0.38344 0.38990 0.39418 0.40669 0.43335 Eigenvalues --- 0.43716 0.44999 0.45376 0.50760 0.52234 Eigenvalues --- 0.69464 0.93833 1.29245 1.31083 Eigenvectors required to have negative eigenvalues: R9 R13 D53 D63 D54 1 -0.57031 -0.54785 -0.17573 0.15846 -0.15006 A15 D61 D62 D52 D6 1 0.14017 0.13806 0.13472 -0.13398 -0.12942 RFO step: Lambda0=1.801016645D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010605 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72398 0.00000 0.00000 0.00000 0.00000 2.72398 R2 2.99229 0.00000 0.00000 0.00000 0.00000 2.99229 R3 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 R4 2.11636 0.00000 0.00000 0.00000 0.00000 2.11636 R5 2.72241 0.00000 0.00000 0.00001 0.00001 2.72242 R6 2.99988 -0.00001 0.00000 -0.00002 -0.00002 2.99986 R7 2.11479 0.00000 0.00000 0.00000 0.00000 2.11479 R8 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 R9 5.04219 0.00000 0.00000 -0.00014 -0.00014 5.04205 R10 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R11 2.72398 0.00000 0.00000 0.00000 0.00000 2.72398 R12 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R13 5.04192 0.00000 0.00000 0.00002 0.00002 5.04193 R14 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R15 2.56864 0.00000 0.00000 0.00000 0.00000 2.56864 R16 2.81986 0.00000 0.00000 -0.00001 -0.00001 2.81985 R17 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R18 2.81985 0.00000 0.00000 0.00000 0.00000 2.81985 R19 2.05909 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 R21 2.11479 0.00000 0.00000 0.00000 0.00000 2.11479 R22 2.11636 0.00000 0.00000 0.00000 0.00000 2.11636 R23 2.12627 0.00000 0.00000 0.00000 0.00000 2.12627 R24 2.66479 0.00000 0.00000 0.00000 0.00000 2.66479 R25 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 R26 2.66478 0.00000 0.00000 0.00000 0.00000 2.66478 R27 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 A1 1.96114 0.00000 0.00000 -0.00001 -0.00001 1.96112 A2 1.93110 0.00000 0.00000 -0.00001 -0.00001 1.93109 A3 1.95433 0.00000 0.00000 0.00002 0.00002 1.95434 A4 1.81771 0.00000 0.00000 0.00001 0.00001 1.81772 A5 1.90848 0.00000 0.00000 -0.00001 -0.00001 1.90848 A6 1.88487 0.00000 0.00000 0.00000 0.00000 1.88487 A7 1.95987 0.00000 0.00000 0.00000 0.00000 1.95986 A8 1.95718 0.00000 0.00000 -0.00001 -0.00001 1.95718 A9 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A10 1.90862 0.00000 0.00000 0.00001 0.00001 1.90863 A11 1.81421 0.00000 0.00000 0.00001 0.00001 1.81422 A12 1.88457 0.00000 0.00000 -0.00001 -0.00001 1.88456 A13 1.68503 0.00000 0.00000 0.00007 0.00007 1.68510 A14 1.92244 0.00000 0.00000 -0.00005 -0.00005 1.92240 A15 1.07365 0.00000 0.00000 0.00003 0.00003 1.07368 A16 2.07630 0.00000 0.00000 0.00001 0.00001 2.07631 A17 2.11599 0.00000 0.00000 0.00000 0.00000 2.11599 A18 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A19 2.07626 0.00000 0.00000 0.00000 0.00000 2.07625 A20 1.92248 0.00000 0.00000 0.00005 0.00005 1.92253 A21 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A22 1.68521 0.00000 0.00000 -0.00009 -0.00009 1.68513 A23 2.11601 0.00000 0.00000 0.00000 0.00000 2.11601 A24 1.07366 0.00000 0.00000 0.00002 0.00002 1.07367 A25 1.82107 0.00000 0.00000 -0.00004 -0.00004 1.82103 A26 1.61432 0.00000 0.00000 0.00008 0.00008 1.61440 A27 1.38396 0.00000 0.00000 0.00000 0.00000 1.38396 A28 1.88229 0.00000 0.00000 0.00000 0.00000 1.88230 A29 2.25975 0.00000 0.00000 0.00001 0.00001 2.25975 A30 2.13746 0.00000 0.00000 -0.00001 -0.00001 2.13744 A31 1.82088 0.00000 0.00000 0.00004 0.00004 1.82092 A32 1.61450 0.00000 0.00000 0.00003 0.00003 1.61452 A33 1.38410 0.00000 0.00000 -0.00007 -0.00007 1.38404 A34 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A35 2.25976 0.00000 0.00000 0.00000 0.00000 2.25975 A36 2.13742 0.00000 0.00000 0.00000 0.00000 2.13742 A37 1.95984 0.00000 0.00000 0.00001 0.00001 1.95985 A38 1.81423 0.00000 0.00000 0.00001 0.00001 1.81423 A39 1.90863 0.00000 0.00000 0.00000 0.00000 1.90862 A40 1.93276 0.00000 0.00000 -0.00001 -0.00001 1.93275 A41 1.95717 0.00000 0.00000 0.00000 0.00000 1.95717 A42 1.88456 0.00000 0.00000 0.00000 0.00000 1.88456 A43 1.96112 0.00000 0.00000 0.00001 0.00001 1.96113 A44 1.90849 0.00000 0.00000 0.00001 0.00001 1.90850 A45 1.81772 0.00000 0.00000 -0.00001 -0.00001 1.81771 A46 1.95432 0.00000 0.00000 -0.00001 -0.00001 1.95431 A47 1.93111 0.00000 0.00000 0.00000 0.00000 1.93111 A48 1.88486 0.00000 0.00000 0.00000 0.00000 1.88485 A49 1.89222 0.00000 0.00000 0.00000 0.00000 1.89222 A50 2.35390 0.00000 0.00000 -0.00001 -0.00001 2.35389 A51 2.03706 0.00000 0.00000 0.00001 0.00001 2.03707 A52 1.87570 0.00000 0.00000 0.00000 0.00000 1.87570 A53 1.89222 0.00000 0.00000 0.00000 0.00000 1.89222 A54 2.35389 0.00000 0.00000 0.00000 0.00000 2.35389 A55 2.03707 0.00000 0.00000 0.00000 0.00000 2.03707 D1 0.80030 0.00000 0.00000 0.00015 0.00015 0.80044 D2 -1.11961 0.00000 0.00000 0.00023 0.00023 -1.11938 D3 -2.30562 0.00000 0.00000 0.00018 0.00018 -2.30544 D4 -1.22325 0.00000 0.00000 0.00015 0.00015 -1.22310 D5 3.14004 0.00000 0.00000 0.00023 0.00023 3.14026 D6 1.95402 0.00000 0.00000 0.00018 0.00018 1.95420 D7 2.95627 0.00000 0.00000 0.00014 0.00014 2.95641 D8 1.03636 0.00000 0.00000 0.00022 0.00022 1.03658 D9 -0.14965 0.00000 0.00000 0.00017 0.00017 -0.14948 D10 -0.00002 0.00000 0.00000 -0.00025 -0.00025 -0.00027 D11 2.18132 0.00000 0.00000 -0.00024 -0.00024 2.18108 D12 -2.09082 0.00000 0.00000 -0.00025 -0.00025 -2.09106 D13 2.09075 0.00000 0.00000 -0.00026 -0.00026 2.09050 D14 -2.01109 0.00000 0.00000 -0.00025 -0.00025 -2.01134 D15 -0.00004 0.00000 0.00000 -0.00026 -0.00026 -0.00030 D16 -2.18138 0.00000 0.00000 -0.00025 -0.00025 -2.18163 D17 -0.00004 0.00000 0.00000 -0.00025 -0.00025 -0.00029 D18 2.01101 0.00000 0.00000 -0.00025 -0.00025 2.01076 D19 -0.79977 0.00000 0.00000 0.00008 0.00008 -0.79969 D20 1.24891 0.00000 0.00000 0.00008 0.00008 1.24899 D21 2.30560 0.00000 0.00000 0.00005 0.00005 2.30565 D22 -2.95714 0.00000 0.00000 0.00007 0.00007 -2.95707 D23 -0.90846 0.00000 0.00000 0.00007 0.00007 -0.90839 D24 0.14823 0.00000 0.00000 0.00004 0.00004 0.14827 D25 1.21968 0.00000 0.00000 0.00008 0.00008 1.21976 D26 -3.01483 0.00000 0.00000 0.00009 0.00009 -3.01474 D27 -1.95814 0.00000 0.00000 0.00005 0.00005 -1.95808 D28 0.00004 0.00000 0.00000 -0.00018 -0.00018 -0.00014 D29 2.09000 0.00000 0.00000 -0.00019 -0.00019 2.08981 D30 -2.18419 0.00000 0.00000 -0.00018 -0.00018 -2.18437 D31 2.18430 0.00000 0.00000 -0.00019 -0.00019 2.18412 D32 -2.00893 0.00000 0.00000 -0.00019 -0.00019 -2.00912 D33 0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00012 D34 -2.08988 0.00000 0.00000 -0.00019 -0.00019 -2.09006 D35 0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00012 D36 2.00907 0.00000 0.00000 -0.00019 -0.00019 2.00889 D37 1.13377 0.00000 0.00000 -0.00007 -0.00007 1.13370 D38 3.03851 0.00000 0.00000 -0.00005 -0.00005 3.03846 D39 -1.10509 0.00000 0.00000 -0.00008 -0.00008 -1.10517 D40 -1.03297 0.00000 0.00000 -0.00010 -0.00010 -1.03307 D41 0.87177 0.00000 0.00000 -0.00008 -0.00008 0.87169 D42 3.01135 0.00000 0.00000 -0.00011 -0.00011 3.01125 D43 -3.01810 0.00000 0.00000 -0.00013 -0.00013 -3.01823 D44 -1.11336 0.00000 0.00000 -0.00010 -0.00010 -1.11347 D45 1.02622 0.00000 0.00000 -0.00013 -0.00013 1.02609 D46 -1.24882 0.00000 0.00000 0.00008 0.00008 -1.24873 D47 3.01490 0.00000 0.00000 0.00007 0.00007 3.01497 D48 0.90853 0.00000 0.00000 0.00008 0.00008 0.90861 D49 0.79971 0.00000 0.00000 0.00008 0.00008 0.79979 D50 -1.21976 0.00000 0.00000 0.00007 0.00007 -1.21969 D51 2.95706 0.00000 0.00000 0.00008 0.00008 2.95714 D52 -2.30540 0.00000 0.00000 0.00000 0.00000 -2.30539 D53 1.95832 0.00000 0.00000 0.00000 0.00000 1.95831 D54 -0.14805 0.00000 0.00000 0.00000 0.00000 -0.14804 D55 1.11941 0.00000 0.00000 0.00022 0.00022 1.11962 D56 -1.03655 0.00000 0.00000 0.00020 0.00020 -1.03635 D57 -3.14023 0.00000 0.00000 0.00021 0.00021 -3.14001 D58 -0.80026 0.00000 0.00000 0.00015 0.00015 -0.80011 D59 -2.95622 0.00000 0.00000 0.00014 0.00014 -2.95608 D60 1.22329 0.00000 0.00000 0.00015 0.00015 1.22344 D61 2.30539 0.00000 0.00000 0.00023 0.00023 2.30562 D62 0.14943 0.00000 0.00000 0.00021 0.00021 0.14964 D63 -1.95424 0.00000 0.00000 0.00022 0.00022 -1.95402 D64 1.03342 0.00000 0.00000 -0.00010 -0.00010 1.03331 D65 -0.87137 0.00000 0.00000 -0.00011 -0.00011 -0.87148 D66 -3.01087 0.00000 0.00000 -0.00012 -0.00012 -3.01099 D67 -1.13339 0.00000 0.00000 -0.00007 -0.00007 -1.13346 D68 -3.03817 0.00000 0.00000 -0.00008 -0.00008 -3.03825 D69 1.10552 0.00000 0.00000 -0.00009 -0.00009 1.10543 D70 3.01857 0.00000 0.00000 -0.00012 -0.00012 3.01845 D71 1.11378 0.00000 0.00000 -0.00013 -0.00013 1.11365 D72 -1.02572 0.00000 0.00000 -0.00013 -0.00013 -1.02585 D73 -0.00018 0.00000 0.00000 0.00006 0.00006 -0.00012 D74 1.70060 0.00000 0.00000 0.00010 0.00010 1.70070 D75 -1.53316 0.00000 0.00000 0.00011 0.00011 -1.53305 D76 -1.70083 0.00000 0.00000 -0.00002 -0.00002 -1.70085 D77 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D78 3.04938 0.00000 0.00000 0.00003 0.00003 3.04941 D79 1.53277 0.00000 0.00000 0.00002 0.00002 1.53279 D80 -3.04964 0.00000 0.00000 0.00007 0.00007 -3.04957 D81 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D82 -1.85368 0.00000 0.00000 -0.00003 -0.00003 -1.85371 D83 1.28605 0.00000 0.00000 -0.00007 -0.00007 1.28597 D84 -0.00486 0.00000 0.00000 -0.00004 -0.00004 -0.00490 D85 3.13487 0.00000 0.00000 -0.00008 -0.00008 3.13479 D86 3.05258 0.00000 0.00000 -0.00008 -0.00008 3.05250 D87 -0.09088 0.00000 0.00000 -0.00012 -0.00012 -0.09100 D88 1.85362 0.00000 0.00000 0.00006 0.00006 1.85368 D89 -1.28598 0.00000 0.00000 0.00006 0.00006 -1.28592 D90 0.00494 0.00000 0.00000 0.00000 0.00000 0.00495 D91 -3.13466 0.00000 0.00000 0.00001 0.00001 -3.13466 D92 -3.05235 0.00000 0.00000 0.00000 0.00000 -3.05235 D93 0.09123 0.00000 0.00000 0.00000 0.00000 0.09123 D94 0.00787 0.00000 0.00000 0.00004 0.00004 0.00791 D95 -3.13224 0.00000 0.00000 0.00007 0.00007 -3.13217 D96 -0.00790 0.00000 0.00000 -0.00003 -0.00003 -0.00793 D97 3.13211 0.00000 0.00000 -0.00003 -0.00003 3.13208 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.686119D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4415 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5834 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1252 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1199 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4406 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5875 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1191 -DE/DX = 0.0 ! ! R8 R(2,17) 1.1251 -DE/DX = 0.0 ! ! R9 R(3,5) 2.6682 -DE/DX = 0.0 ! ! R10 R(3,7) 1.4406 -DE/DX = 0.0 ! ! R11 R(3,8) 1.4415 -DE/DX = 0.0 ! ! R12 R(3,18) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,6) 2.6681 -DE/DX = 0.0 ! ! R14 R(4,19) 1.0956 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3593 -DE/DX = 0.0 ! ! R16 R(5,9) 1.4922 -DE/DX = 0.0 ! ! R17 R(5,20) 1.0896 -DE/DX = 0.0 ! ! R18 R(6,11) 1.4922 -DE/DX = 0.0 ! ! R19 R(6,21) 1.0896 -DE/DX = 0.0 ! ! R20 R(7,22) 1.1251 -DE/DX = 0.0 ! ! R21 R(7,23) 1.1191 -DE/DX = 0.0 ! ! R22 R(8,24) 1.1199 -DE/DX = 0.0 ! ! R23 R(8,25) 1.1252 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4101 -DE/DX = 0.0 ! ! R25 R(9,13) 1.2187 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4101 -DE/DX = 0.0 ! ! R27 R(11,12) 1.2187 -DE/DX = 0.0 ! ! A1 A(4,1,8) 112.3648 -DE/DX = 0.0 ! ! A2 A(4,1,14) 110.6436 -DE/DX = 0.0 ! ! A3 A(4,1,15) 111.9746 -DE/DX = 0.0 ! ! A4 A(8,1,14) 104.147 -DE/DX = 0.0 ! ! A5 A(8,1,15) 109.348 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.9949 -DE/DX = 0.0 ! ! A7 A(4,2,7) 112.2922 -DE/DX = 0.0 ! ! A8 A(4,2,16) 112.1383 -DE/DX = 0.0 ! ! A9 A(4,2,17) 110.7374 -DE/DX = 0.0 ! ! A10 A(7,2,16) 109.3559 -DE/DX = 0.0 ! ! A11 A(7,2,17) 103.9465 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.978 -DE/DX = 0.0 ! ! A13 A(5,3,7) 96.5451 -DE/DX = 0.0 ! ! A14 A(5,3,8) 110.1477 -DE/DX = 0.0 ! ! A15 A(5,3,18) 61.5158 -DE/DX = 0.0 ! ! A16 A(7,3,8) 118.9632 -DE/DX = 0.0 ! ! A17 A(7,3,18) 121.2374 -DE/DX = 0.0 ! ! A18 A(8,3,18) 119.7665 -DE/DX = 0.0 ! ! A19 A(1,4,2) 118.9608 -DE/DX = 0.0 ! ! A20 A(1,4,6) 110.1498 -DE/DX = 0.0 ! ! A21 A(1,4,19) 119.7682 -DE/DX = 0.0 ! ! A22 A(2,4,6) 96.5556 -DE/DX = 0.0 ! ! A23 A(2,4,19) 121.2387 -DE/DX = 0.0 ! ! A24 A(6,4,19) 61.516 -DE/DX = 0.0 ! ! A25 A(3,5,6) 104.3396 -DE/DX = 0.0 ! ! A26 A(3,5,9) 92.4937 -DE/DX = 0.0 ! ! A27 A(3,5,20) 79.2951 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.8475 -DE/DX = 0.0 ! ! A29 A(6,5,20) 129.474 -DE/DX = 0.0 ! ! A30 A(9,5,20) 122.4672 -DE/DX = 0.0 ! ! A31 A(4,6,5) 104.3285 -DE/DX = 0.0 ! ! A32 A(4,6,11) 92.5038 -DE/DX = 0.0 ! ! A33 A(4,6,21) 79.3034 -DE/DX = 0.0 ! ! A34 A(5,6,11) 107.8484 -DE/DX = 0.0 ! ! A35 A(5,6,21) 129.4744 -DE/DX = 0.0 ! ! A36 A(11,6,21) 122.4651 -DE/DX = 0.0 ! ! A37 A(2,7,3) 112.2908 -DE/DX = 0.0 ! ! A38 A(2,7,22) 103.9475 -DE/DX = 0.0 ! ! A39 A(2,7,23) 109.3562 -DE/DX = 0.0 ! ! A40 A(3,7,22) 110.739 -DE/DX = 0.0 ! ! A41 A(3,7,23) 112.1378 -DE/DX = 0.0 ! ! A42 A(22,7,23) 107.9772 -DE/DX = 0.0 ! ! A43 A(1,8,3) 112.3639 -DE/DX = 0.0 ! ! A44 A(1,8,24) 109.3483 -DE/DX = 0.0 ! ! A45 A(1,8,25) 104.1475 -DE/DX = 0.0 ! ! A46 A(3,8,24) 111.9743 -DE/DX = 0.0 ! ! A47 A(3,8,25) 110.6446 -DE/DX = 0.0 ! ! A48 A(24,8,25) 107.9945 -DE/DX = 0.0 ! ! A49 A(5,9,10) 108.4162 -DE/DX = 0.0 ! ! A50 A(5,9,13) 134.8687 -DE/DX = 0.0 ! ! A51 A(10,9,13) 116.7151 -DE/DX = 0.0 ! ! A52 A(9,10,11) 107.4697 -DE/DX = 0.0 ! ! A53 A(6,11,10) 108.4161 -DE/DX = 0.0 ! ! A54 A(6,11,12) 134.868 -DE/DX = 0.0 ! ! A55 A(10,11,12) 116.7158 -DE/DX = 0.0 ! ! D1 D(8,1,4,2) 45.8536 -DE/DX = 0.0 ! ! D2 D(8,1,4,6) -64.1487 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -132.1023 -DE/DX = 0.0 ! ! D4 D(14,1,4,2) -70.0869 -DE/DX = 0.0 ! ! D5 D(14,1,4,6) 179.9108 -DE/DX = 0.0 ! ! D6 D(14,1,4,19) 111.9572 -DE/DX = 0.0 ! ! D7 D(15,1,4,2) 169.3815 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 59.3792 -DE/DX = 0.0 ! ! D9 D(15,1,4,19) -8.5744 -DE/DX = 0.0 ! ! D10 D(4,1,8,3) -0.0013 -DE/DX = 0.0 ! ! D11 D(4,1,8,24) 124.9805 -DE/DX = 0.0 ! ! D12 D(4,1,8,25) -119.7949 -DE/DX = 0.0 ! ! D13 D(14,1,8,3) 119.7914 -DE/DX = 0.0 ! ! D14 D(14,1,8,24) -115.2268 -DE/DX = 0.0 ! ! D15 D(14,1,8,25) -0.0022 -DE/DX = 0.0 ! ! D16 D(15,1,8,3) -124.9838 -DE/DX = 0.0 ! ! D17 D(15,1,8,24) -0.0021 -DE/DX = 0.0 ! ! D18 D(15,1,8,25) 115.2225 -DE/DX = 0.0 ! ! D19 D(7,2,4,1) -45.8235 -DE/DX = 0.0 ! ! D20 D(7,2,4,6) 71.557 -DE/DX = 0.0 ! ! D21 D(7,2,4,19) 132.1012 -DE/DX = 0.0 ! ! D22 D(16,2,4,1) -169.4315 -DE/DX = 0.0 ! ! D23 D(16,2,4,6) -52.051 -DE/DX = 0.0 ! ! D24 D(16,2,4,19) 8.4932 -DE/DX = 0.0 ! ! D25 D(17,2,4,1) 69.8823 -DE/DX = 0.0 ! ! D26 D(17,2,4,6) -172.7372 -DE/DX = 0.0 ! ! D27 D(17,2,4,19) -112.193 -DE/DX = 0.0 ! ! D28 D(4,2,7,3) 0.0025 -DE/DX = 0.0 ! ! D29 D(4,2,7,22) 119.748 -DE/DX = 0.0 ! ! D30 D(4,2,7,23) -125.1449 -DE/DX = 0.0 ! ! D31 D(16,2,7,3) 125.1512 -DE/DX = 0.0 ! ! D32 D(16,2,7,22) -115.1033 -DE/DX = 0.0 ! ! D33 D(16,2,7,23) 0.0039 -DE/DX = 0.0 ! ! D34 D(17,2,7,3) -119.7412 -DE/DX = 0.0 ! ! D35 D(17,2,7,22) 0.0042 -DE/DX = 0.0 ! ! D36 D(17,2,7,23) 115.1114 -DE/DX = 0.0 ! ! D37 D(7,3,5,6) 64.9602 -DE/DX = 0.0 ! ! D38 D(7,3,5,9) 174.0939 -DE/DX = 0.0 ! ! D39 D(7,3,5,20) -63.317 -DE/DX = 0.0 ! ! D40 D(8,3,5,6) -59.1849 -DE/DX = 0.0 ! ! D41 D(8,3,5,9) 49.9489 -DE/DX = 0.0 ! ! D42 D(8,3,5,20) 172.5379 -DE/DX = 0.0 ! ! D43 D(18,3,5,6) -172.9246 -DE/DX = 0.0 ! ! D44 D(18,3,5,9) -63.7909 -DE/DX = 0.0 ! ! D45 D(18,3,5,20) 58.7981 -DE/DX = 0.0 ! ! D46 D(5,3,7,2) -71.5519 -DE/DX = 0.0 ! ! D47 D(5,3,7,22) 172.741 -DE/DX = 0.0 ! ! D48 D(5,3,7,23) 52.0551 -DE/DX = 0.0 ! ! D49 D(8,3,7,2) 45.8199 -DE/DX = 0.0 ! ! D50 D(8,3,7,22) -69.8872 -DE/DX = 0.0 ! ! D51 D(8,3,7,23) 169.4269 -DE/DX = 0.0 ! ! D52 D(18,3,7,2) -132.0895 -DE/DX = 0.0 ! ! D53 D(18,3,7,22) 112.2033 -DE/DX = 0.0 ! ! D54 D(18,3,7,23) -8.4825 -DE/DX = 0.0 ! ! D55 D(5,3,8,1) 64.1372 -DE/DX = 0.0 ! ! D56 D(5,3,8,24) -59.3902 -DE/DX = 0.0 ! ! D57 D(5,3,8,25) -179.9217 -DE/DX = 0.0 ! ! D58 D(7,3,8,1) -45.8515 -DE/DX = 0.0 ! ! D59 D(7,3,8,24) -169.3789 -DE/DX = 0.0 ! ! D60 D(7,3,8,25) 70.0896 -DE/DX = 0.0 ! ! D61 D(18,3,8,1) 132.0894 -DE/DX = 0.0 ! ! D62 D(18,3,8,24) 8.5619 -DE/DX = 0.0 ! ! D63 D(18,3,8,25) -111.9696 -DE/DX = 0.0 ! ! D64 D(1,4,6,5) 59.2103 -DE/DX = 0.0 ! ! D65 D(1,4,6,11) -49.9257 -DE/DX = 0.0 ! ! D66 D(1,4,6,21) -172.51 -DE/DX = 0.0 ! ! D67 D(2,4,6,5) -64.9383 -DE/DX = 0.0 ! ! D68 D(2,4,6,11) -174.0743 -DE/DX = 0.0 ! ! D69 D(2,4,6,21) 63.3414 -DE/DX = 0.0 ! ! D70 D(19,4,6,5) 172.9511 -DE/DX = 0.0 ! ! D71 D(19,4,6,11) 63.8151 -DE/DX = 0.0 ! ! D72 D(19,4,6,21) -58.7692 -DE/DX = 0.0 ! ! D73 D(3,5,6,4) -0.0102 -DE/DX = 0.0 ! ! D74 D(3,5,6,11) 97.4371 -DE/DX = 0.0 ! ! D75 D(3,5,6,21) -87.8434 -DE/DX = 0.0 ! ! D76 D(9,5,6,4) -97.4502 -DE/DX = 0.0 ! ! D77 D(9,5,6,11) -0.0029 -DE/DX = 0.0 ! ! D78 D(9,5,6,21) 174.7166 -DE/DX = 0.0 ! ! D79 D(20,5,6,4) 87.8211 -DE/DX = 0.0 ! ! D80 D(20,5,6,11) -174.7316 -DE/DX = 0.0 ! ! D81 D(20,5,6,21) -0.0121 -DE/DX = 0.0 ! ! D82 D(3,5,9,10) -106.2081 -DE/DX = 0.0 ! ! D83 D(3,5,9,13) 73.685 -DE/DX = 0.0 ! ! D84 D(6,5,9,10) -0.2783 -DE/DX = 0.0 ! ! D85 D(6,5,9,13) 179.6148 -DE/DX = 0.0 ! ! D86 D(20,5,9,10) 174.9 -DE/DX = 0.0 ! ! D87 D(20,5,9,13) -5.2069 -DE/DX = 0.0 ! ! D88 D(4,6,11,10) 106.2048 -DE/DX = 0.0 ! ! D89 D(4,6,11,12) -73.6812 -DE/DX = 0.0 ! ! D90 D(5,6,11,10) 0.2832 -DE/DX = 0.0 ! ! D91 D(5,6,11,12) -179.6028 -DE/DX = 0.0 ! ! D92 D(21,6,11,10) -174.8869 -DE/DX = 0.0 ! ! D93 D(21,6,11,12) 5.2271 -DE/DX = 0.0 ! ! D94 D(5,9,10,11) 0.4509 -DE/DX = 0.0 ! ! D95 D(13,9,10,11) -179.4643 -DE/DX = 0.0 ! ! D96 D(9,10,11,6) -0.4526 -DE/DX = 0.0 ! ! D97 D(9,10,11,12) 179.4569 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254263 -0.489392 2.249421 2 6 0 3.240954 -0.935213 0.015140 3 6 0 2.487653 1.393268 0.599212 4 6 0 2.256837 -1.243642 1.021036 5 6 0 0.233970 0.717490 -0.659198 6 6 0 0.116804 -0.619682 -0.445086 7 6 0 3.377635 0.626502 -0.234716 8 6 0 2.390601 1.068373 2.000232 9 6 0 -0.615375 1.418083 0.348007 10 8 0 -1.240332 0.446571 1.156773 11 6 0 -0.811323 -0.818919 0.706237 12 8 0 -1.246682 -1.789038 1.301735 13 8 0 -0.863747 2.584019 0.601364 14 1 0 3.153000 -0.747476 2.875270 15 1 0 1.337739 -0.688424 2.861478 16 1 0 3.026856 -1.448839 -0.955802 17 1 0 4.267758 -1.246558 0.353681 18 1 0 1.863328 2.190652 0.181254 19 1 0 1.495496 -2.013503 0.853851 20 1 0 0.757833 1.248559 -1.453428 21 1 0 0.521097 -1.451507 -1.021183 22 1 0 4.451151 0.848701 0.018385 23 1 0 3.227338 0.842671 -1.322403 24 1 0 1.537952 1.599381 2.495474 25 1 0 3.336670 1.351393 2.539558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482807 0.000000 3 C 2.514372 2.516034 0.000000 4 C 1.441468 1.440640 2.680393 0.000000 5 C 3.741418 3.496871 2.668213 3.280429 0.000000 6 C 3.441813 3.173591 3.280770 2.668067 1.359264 7 C 2.945865 1.587470 1.440637 2.516056 3.173499 8 C 1.583450 2.945853 1.441470 2.514384 3.441910 9 C 3.935564 4.529909 3.113279 3.973330 1.492206 10 O 3.779166 4.826445 3.886512 3.886570 2.354721 11 C 3.447872 4.112431 3.973471 3.113373 2.305993 12 O 3.852766 4.745864 4.956397 3.556810 3.510024 13 O 4.678027 5.438495 3.556652 4.956325 2.505580 14 H 1.125177 2.867635 3.194670 2.118365 4.812414 15 H 1.119930 3.432896 3.282315 2.130782 3.948425 16 H 3.433787 1.119097 3.284263 2.131414 3.546994 17 H 2.867280 1.125110 3.193390 2.118768 4.599441 18 H 3.407753 3.420011 1.095578 3.557310 2.351887 19 H 2.201422 2.216477 3.557430 1.095572 3.367356 20 H 4.355556 3.618210 2.688224 3.818514 1.089619 21 H 3.824445 2.956036 3.819132 2.688245 2.217662 22 H 3.405045 2.155675 2.118783 3.193465 4.273284 23 H 3.934360 2.224877 2.131406 3.284247 3.068511 24 H 2.221849 3.934011 2.130781 3.282307 3.525629 25 H 2.155057 3.407406 2.118378 3.194707 4.501179 6 7 8 9 10 6 C 0.000000 7 C 3.497178 0.000000 8 C 3.741559 2.482837 0.000000 9 C 2.305985 4.112213 3.447903 0.000000 10 O 2.354711 4.826410 3.779118 1.410145 0.000000 11 C 1.492200 4.530122 3.935557 2.273962 1.410140 12 O 2.505568 5.438734 4.677876 3.404963 2.240313 13 O 3.510019 4.745548 3.852895 1.218722 2.240308 14 H 4.501065 3.407387 2.155053 5.027659 4.866245 15 H 3.525446 3.934034 2.221846 3.817010 3.292519 16 H 3.068670 2.224872 3.934377 4.815081 5.124884 17 H 4.273339 2.155663 3.404960 5.562853 5.818135 18 H 3.367584 2.216466 2.201411 2.601660 3.691363 19 H 2.351759 3.420095 3.407838 4.060473 3.691677 20 H 2.217655 2.955602 3.824418 2.271477 3.383637 21 H 1.089621 3.618904 4.355891 3.376507 3.383611 22 H 4.599731 1.125108 2.867376 5.109064 5.818128 23 H 3.547335 1.119099 3.433799 4.229398 5.124771 24 H 3.948518 3.432909 1.119930 3.046523 3.292408 25 H 4.812564 2.867706 1.125175 4.519514 4.866183 11 12 13 14 15 11 C 0.000000 12 O 1.218723 0.000000 13 O 3.404957 4.445311 0.000000 14 H 4.519476 4.787282 5.692431 0.000000 15 H 3.046401 3.213002 4.545717 1.816274 0.000000 16 H 4.229750 4.845135 5.815969 3.896786 4.242991 17 H 5.109230 5.621579 6.408355 2.801817 3.896867 18 H 4.060404 5.173545 2.787144 4.189699 3.968491 19 H 2.601967 2.787567 5.173682 2.904527 2.410661 20 H 3.376517 4.564647 2.938562 5.334661 4.765145 21 H 2.271451 2.938523 4.564638 4.754463 4.040328 22 H 5.563069 6.408585 5.621329 3.520621 4.487680 23 H 4.815293 5.816257 4.844600 4.489382 4.839390 24 H 3.816888 4.545391 3.213305 2.874084 2.325531 25 H 5.027640 5.692243 4.787428 2.133469 2.874059 16 17 18 19 20 16 H 0.000000 17 H 1.815352 0.000000 18 H 3.986551 4.198264 0.000000 19 H 2.436956 2.919557 4.273477 0.000000 20 H 3.559782 4.670206 2.186743 4.063094 0.000000 21 H 2.506613 3.996214 4.063589 2.186560 2.744674 22 H 2.873386 2.129827 2.919621 4.198346 3.995838 23 H 2.329294 2.873432 2.436915 3.986614 2.506066 24 H 4.839400 4.487592 2.410620 3.968584 4.040482 25 H 4.489413 3.520559 2.904598 4.189756 4.754462 21 22 23 24 25 21 H 0.000000 22 H 4.670865 0.000000 23 H 3.560580 1.815342 0.000000 24 H 4.765374 3.896951 4.242973 0.000000 25 H 5.335033 2.801978 3.896857 1.816267 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.357336 0.791977 1.455260 2 6 0 -2.370319 0.793644 -0.811498 3 6 0 -1.420563 -1.340158 0.124067 4 6 0 -1.420461 1.340235 0.123623 5 6 0 0.770992 -0.679622 -1.247114 6 6 0 0.771162 0.679642 -1.247138 7 6 0 -2.370359 -0.793826 -0.811264 8 6 0 -1.357378 -0.791473 1.455528 9 6 0 1.673911 -1.137056 -0.150679 10 8 0 2.209325 -0.000123 0.489028 11 6 0 1.674132 1.136906 -0.150682 12 8 0 2.021602 2.222551 0.280508 13 8 0 2.021288 -2.222759 0.280439 14 1 0 -2.277435 1.067106 2.041557 15 1 0 -0.463835 1.163086 2.019334 16 1 0 -2.197750 1.164395 -1.853200 17 1 0 -3.421510 1.064884 -0.516034 18 1 0 -0.727966 -2.136694 -0.169413 19 1 0 -0.727973 2.136783 -0.170057 20 1 0 0.298114 -1.372276 -1.942734 21 1 0 0.298607 1.372398 -1.942878 22 1 0 -3.421580 -1.064943 -0.515799 23 1 0 -2.197738 -1.164899 -1.852844 24 1 0 -0.463879 -1.162445 2.019693 25 1 0 -2.277466 -1.066363 2.041951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501106 0.7173021 0.5889859 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55045 -1.45073 -1.43450 -1.37944 -1.26190 Alpha occ. eigenvalues -- -1.17211 -1.16889 -0.97894 -0.90143 -0.84719 Alpha occ. eigenvalues -- -0.83927 -0.82591 -0.68498 -0.67669 -0.65596 Alpha occ. eigenvalues -- -0.64054 -0.62966 -0.59903 -0.58739 -0.57807 Alpha occ. eigenvalues -- -0.55991 -0.55516 -0.55508 -0.53199 -0.51556 Alpha occ. eigenvalues -- -0.47649 -0.47114 -0.46734 -0.45250 -0.45145 Alpha occ. eigenvalues -- -0.43910 -0.43488 -0.43082 -0.41382 -0.26887 Alpha virt. eigenvalues -- -0.05615 -0.04522 0.04698 0.04784 0.05921 Alpha virt. eigenvalues -- 0.07848 0.09631 0.12090 0.12469 0.12516 Alpha virt. eigenvalues -- 0.13185 0.13658 0.13861 0.14070 0.14549 Alpha virt. eigenvalues -- 0.14850 0.14879 0.15530 0.15809 0.15935 Alpha virt. eigenvalues -- 0.16166 0.17412 0.17723 0.18514 0.18645 Alpha virt. eigenvalues -- 0.18946 0.19335 0.22045 0.22332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132722 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.126853 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.225541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.225565 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170396 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170375 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.126852 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.132723 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.681727 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.257545 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.681728 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.248185 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.248186 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894037 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900388 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.917242 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.895356 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862398 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862393 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.816380 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.816384 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.895356 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.917243 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900387 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 O 0.000000 11 C 0.000000 12 O 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.894039 Mulliken charges: 1 1 C -0.132722 2 C -0.126853 3 C -0.225541 4 C -0.225565 5 C -0.170396 6 C -0.170375 7 C -0.126852 8 C -0.132723 9 C 0.318273 10 O -0.257545 11 C 0.318272 12 O -0.248185 13 O -0.248186 14 H 0.105963 15 H 0.099612 16 H 0.082758 17 H 0.104644 18 H 0.137602 19 H 0.137607 20 H 0.183620 21 H 0.183616 22 H 0.104644 23 H 0.082757 24 H 0.099613 25 H 0.105961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072852 2 C 0.060550 3 C -0.087939 4 C -0.087958 5 C 0.013225 6 C 0.013241 7 C 0.060549 8 C 0.072851 9 C 0.318273 10 O -0.257545 11 C 0.318272 12 O -0.248185 13 O -0.248186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5838 Y= 0.0005 Z= -2.7715 Tot= 5.3566 N-N= 4.790851606925D+02 E-N=-8.579807673682D+02 KE=-4.842918522020D+01 1|1| IMPERIAL COLLEGE-CHWS-121|FTS|RAM1|ZDO|C10H12O3|LMB110|20-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,2.2542630516,-0.4893915379,2.2494209562|C,3.240954035, -0.9352126236,0.0151397188|C,2.487652902,1.3932682757,0.5992119081|C,2 .2568369675,-1.2436415309,1.021036247|C,0.2339699993,0.7174897276,-0.6 591977935|C,0.1168037421,-0.6196817199,-0.4450861603|C,3.3776353406,0. 6265020028,-0.234715593|C,2.3906005229,1.0683730286,2.0002323956|C,-0. 6153751809,1.4180833052,0.3480066115|O,-1.2403315704,0.4465706981,1.15 67728557|C,-0.8113228882,-0.818919176,0.7062373361|O,-1.2466823074,-1. 7890379232,1.3017352122|O,-0.8637473976,2.5840189116,0.6013635566|H,3. 1529999773,-0.7474759714,2.8752702823|H,1.3377387808,-0.6884243114,2.8 614777515|H,3.0268555091,-1.4488391216,-0.9558023804|H,4.2677583098,-1 .2465575411,0.3536811254|H,1.8633278836,2.1906516535,0.1812535901|H,1. 4954961346,-2.013503013,0.8538512213|H,0.7578328159,1.2485587502,-1.45 34283326|H,0.5210971235,-1.4515074169,-1.0211828182|H,4.4511513985,0.8 487005589,0.018384813|H,3.227337745,0.8426712926,-1.3224026653|H,1.537 9518225,1.5993805884,2.495474352|H,3.3366696127,1.3513934636,2.5395578 6||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0069944|RMSD=7.939e-009|RM SF=2.712e-006|Dipole=1.7858648,-0.3277765,-1.069827|PG=C01 [X(C10H12O3 )]||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 4 minutes 50.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 16:46:26 2014. 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: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2542630516,-0.4893915379,2.2494209562 C,0,3.240954035,-0.9352126236,0.0151397188 C,0,2.487652902,1.3932682757,0.5992119081 C,0,2.2568369675,-1.2436415309,1.021036247 C,0,0.2339699993,0.7174897276,-0.6591977935 C,0,0.1168037421,-0.6196817199,-0.4450861603 C,0,3.3776353406,0.6265020028,-0.234715593 C,0,2.3906005229,1.0683730286,2.0002323956 C,0,-0.6153751809,1.4180833052,0.3480066115 O,0,-1.2403315704,0.4465706981,1.1567728557 C,0,-0.8113228882,-0.818919176,0.7062373361 O,0,-1.2466823074,-1.7890379232,1.3017352122 O,0,-0.8637473976,2.5840189116,0.6013635566 H,0,3.1529999773,-0.7474759714,2.8752702823 H,0,1.3377387808,-0.6884243114,2.8614777515 H,0,3.0268555091,-1.4488391216,-0.9558023804 H,0,4.2677583098,-1.2465575411,0.3536811254 H,0,1.8633278836,2.1906516535,0.1812535901 H,0,1.4954961346,-2.013503013,0.8538512213 H,0,0.7578328159,1.2485587502,-1.4534283326 H,0,0.5210971235,-1.4515074169,-1.0211828182 H,0,4.4511513985,0.8487005589,0.018384813 H,0,3.227337745,0.8426712926,-1.3224026653 H,0,1.5379518225,1.5993805884,2.495474352 H,0,3.3366696127,1.3513934636,2.53955786 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4415 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5834 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1252 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1199 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.4406 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5875 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.1191 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.1251 calculate D2E/DX2 analytically ! ! R9 R(3,5) 2.6682 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.4406 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.4415 calculate D2E/DX2 analytically ! ! R12 R(3,18) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(4,6) 2.6681 calculate D2E/DX2 analytically ! ! R14 R(4,19) 1.0956 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3593 calculate D2E/DX2 analytically ! ! R16 R(5,9) 1.4922 calculate D2E/DX2 analytically ! ! R17 R(5,20) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.4922 calculate D2E/DX2 analytically ! ! R19 R(6,21) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(7,22) 1.1251 calculate D2E/DX2 analytically ! ! R21 R(7,23) 1.1191 calculate D2E/DX2 analytically ! ! R22 R(8,24) 1.1199 calculate D2E/DX2 analytically ! ! R23 R(8,25) 1.1252 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.4101 calculate D2E/DX2 analytically ! ! R25 R(9,13) 1.2187 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.4101 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.2187 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 112.3648 calculate D2E/DX2 analytically ! ! A2 A(4,1,14) 110.6436 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 111.9746 calculate D2E/DX2 analytically ! ! A4 A(8,1,14) 104.147 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 109.348 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.9949 calculate D2E/DX2 analytically ! ! A7 A(4,2,7) 112.2922 calculate D2E/DX2 analytically ! ! A8 A(4,2,16) 112.1383 calculate D2E/DX2 analytically ! ! A9 A(4,2,17) 110.7374 calculate D2E/DX2 analytically ! ! A10 A(7,2,16) 109.3559 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 103.9465 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 107.978 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 96.5451 calculate D2E/DX2 analytically ! ! A14 A(5,3,8) 110.1477 calculate D2E/DX2 analytically ! ! A15 A(5,3,18) 61.5158 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 118.9632 calculate D2E/DX2 analytically ! ! A17 A(7,3,18) 121.2374 calculate D2E/DX2 analytically ! ! A18 A(8,3,18) 119.7665 calculate D2E/DX2 analytically ! ! A19 A(1,4,2) 118.9608 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 110.1498 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 119.7682 calculate D2E/DX2 analytically ! ! A22 A(2,4,6) 96.5556 calculate D2E/DX2 analytically ! ! A23 A(2,4,19) 121.2387 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 61.516 calculate D2E/DX2 analytically ! ! A25 A(3,5,6) 104.3396 calculate D2E/DX2 analytically ! ! A26 A(3,5,9) 92.4937 calculate D2E/DX2 analytically ! ! A27 A(3,5,20) 79.2951 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.8475 calculate D2E/DX2 analytically ! ! A29 A(6,5,20) 129.474 calculate D2E/DX2 analytically ! ! A30 A(9,5,20) 122.4672 calculate D2E/DX2 analytically ! ! A31 A(4,6,5) 104.3285 calculate D2E/DX2 analytically ! ! A32 A(4,6,11) 92.5038 calculate D2E/DX2 analytically ! ! A33 A(4,6,21) 79.3034 calculate D2E/DX2 analytically ! ! A34 A(5,6,11) 107.8484 calculate D2E/DX2 analytically ! ! A35 A(5,6,21) 129.4744 calculate D2E/DX2 analytically ! ! A36 A(11,6,21) 122.4651 calculate D2E/DX2 analytically ! ! A37 A(2,7,3) 112.2908 calculate D2E/DX2 analytically ! ! A38 A(2,7,22) 103.9475 calculate D2E/DX2 analytically ! ! A39 A(2,7,23) 109.3562 calculate D2E/DX2 analytically ! ! A40 A(3,7,22) 110.739 calculate D2E/DX2 analytically ! ! A41 A(3,7,23) 112.1378 calculate D2E/DX2 analytically ! ! A42 A(22,7,23) 107.9772 calculate D2E/DX2 analytically ! ! A43 A(1,8,3) 112.3639 calculate D2E/DX2 analytically ! ! A44 A(1,8,24) 109.3483 calculate D2E/DX2 analytically ! ! A45 A(1,8,25) 104.1475 calculate D2E/DX2 analytically ! ! A46 A(3,8,24) 111.9743 calculate D2E/DX2 analytically ! ! A47 A(3,8,25) 110.6446 calculate D2E/DX2 analytically ! ! A48 A(24,8,25) 107.9945 calculate D2E/DX2 analytically ! ! A49 A(5,9,10) 108.4162 calculate D2E/DX2 analytically ! ! A50 A(5,9,13) 134.8687 calculate D2E/DX2 analytically ! ! A51 A(10,9,13) 116.7151 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 107.4697 calculate D2E/DX2 analytically ! ! A53 A(6,11,10) 108.4161 calculate D2E/DX2 analytically ! ! A54 A(6,11,12) 134.868 calculate D2E/DX2 analytically ! ! A55 A(10,11,12) 116.7158 calculate D2E/DX2 analytically ! ! D1 D(8,1,4,2) 45.8536 calculate D2E/DX2 analytically ! ! D2 D(8,1,4,6) -64.1487 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) -132.1023 calculate D2E/DX2 analytically ! ! D4 D(14,1,4,2) -70.0869 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,6) 179.9108 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,19) 111.9572 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,2) 169.3815 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 59.3792 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,19) -8.5744 calculate D2E/DX2 analytically ! ! D10 D(4,1,8,3) -0.0013 calculate D2E/DX2 analytically ! ! D11 D(4,1,8,24) 124.9805 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,25) -119.7949 calculate D2E/DX2 analytically ! ! D13 D(14,1,8,3) 119.7914 calculate D2E/DX2 analytically ! ! D14 D(14,1,8,24) -115.2268 calculate D2E/DX2 analytically ! ! D15 D(14,1,8,25) -0.0022 calculate D2E/DX2 analytically ! ! D16 D(15,1,8,3) -124.9838 calculate D2E/DX2 analytically ! ! D17 D(15,1,8,24) -0.0021 calculate D2E/DX2 analytically ! ! D18 D(15,1,8,25) 115.2225 calculate D2E/DX2 analytically ! ! D19 D(7,2,4,1) -45.8235 calculate D2E/DX2 analytically ! ! D20 D(7,2,4,6) 71.557 calculate D2E/DX2 analytically ! ! D21 D(7,2,4,19) 132.1012 calculate D2E/DX2 analytically ! ! D22 D(16,2,4,1) -169.4315 calculate D2E/DX2 analytically ! ! D23 D(16,2,4,6) -52.051 calculate D2E/DX2 analytically ! ! D24 D(16,2,4,19) 8.4932 calculate D2E/DX2 analytically ! ! D25 D(17,2,4,1) 69.8823 calculate D2E/DX2 analytically ! ! D26 D(17,2,4,6) -172.7372 calculate D2E/DX2 analytically ! ! D27 D(17,2,4,19) -112.193 calculate D2E/DX2 analytically ! ! D28 D(4,2,7,3) 0.0025 calculate D2E/DX2 analytically ! ! D29 D(4,2,7,22) 119.748 calculate D2E/DX2 analytically ! ! D30 D(4,2,7,23) -125.1449 calculate D2E/DX2 analytically ! ! D31 D(16,2,7,3) 125.1512 calculate D2E/DX2 analytically ! ! D32 D(16,2,7,22) -115.1033 calculate D2E/DX2 analytically ! ! D33 D(16,2,7,23) 0.0039 calculate D2E/DX2 analytically ! ! D34 D(17,2,7,3) -119.7412 calculate D2E/DX2 analytically ! ! D35 D(17,2,7,22) 0.0042 calculate D2E/DX2 analytically ! ! D36 D(17,2,7,23) 115.1114 calculate D2E/DX2 analytically ! ! D37 D(7,3,5,6) 64.9602 calculate D2E/DX2 analytically ! ! D38 D(7,3,5,9) 174.0939 calculate D2E/DX2 analytically ! ! D39 D(7,3,5,20) -63.317 calculate D2E/DX2 analytically ! ! D40 D(8,3,5,6) -59.1849 calculate D2E/DX2 analytically ! ! D41 D(8,3,5,9) 49.9489 calculate D2E/DX2 analytically ! ! D42 D(8,3,5,20) 172.5379 calculate D2E/DX2 analytically ! ! D43 D(18,3,5,6) -172.9246 calculate D2E/DX2 analytically ! ! D44 D(18,3,5,9) -63.7909 calculate D2E/DX2 analytically ! ! D45 D(18,3,5,20) 58.7981 calculate D2E/DX2 analytically ! ! D46 D(5,3,7,2) -71.5519 calculate D2E/DX2 analytically ! ! D47 D(5,3,7,22) 172.741 calculate D2E/DX2 analytically ! ! D48 D(5,3,7,23) 52.0551 calculate D2E/DX2 analytically ! ! D49 D(8,3,7,2) 45.8199 calculate D2E/DX2 analytically ! ! D50 D(8,3,7,22) -69.8872 calculate D2E/DX2 analytically ! ! D51 D(8,3,7,23) 169.4269 calculate D2E/DX2 analytically ! ! D52 D(18,3,7,2) -132.0895 calculate D2E/DX2 analytically ! ! D53 D(18,3,7,22) 112.2033 calculate D2E/DX2 analytically ! ! D54 D(18,3,7,23) -8.4825 calculate D2E/DX2 analytically ! ! D55 D(5,3,8,1) 64.1372 calculate D2E/DX2 analytically ! ! D56 D(5,3,8,24) -59.3902 calculate D2E/DX2 analytically ! ! D57 D(5,3,8,25) -179.9217 calculate D2E/DX2 analytically ! ! D58 D(7,3,8,1) -45.8515 calculate D2E/DX2 analytically ! ! D59 D(7,3,8,24) -169.3789 calculate D2E/DX2 analytically ! ! D60 D(7,3,8,25) 70.0896 calculate D2E/DX2 analytically ! ! D61 D(18,3,8,1) 132.0894 calculate D2E/DX2 analytically ! ! D62 D(18,3,8,24) 8.5619 calculate D2E/DX2 analytically ! ! D63 D(18,3,8,25) -111.9696 calculate D2E/DX2 analytically ! ! D64 D(1,4,6,5) 59.2103 calculate D2E/DX2 analytically ! ! D65 D(1,4,6,11) -49.9257 calculate D2E/DX2 analytically ! ! D66 D(1,4,6,21) -172.51 calculate D2E/DX2 analytically ! ! D67 D(2,4,6,5) -64.9383 calculate D2E/DX2 analytically ! ! D68 D(2,4,6,11) -174.0743 calculate D2E/DX2 analytically ! ! D69 D(2,4,6,21) 63.3414 calculate D2E/DX2 analytically ! ! D70 D(19,4,6,5) 172.9511 calculate D2E/DX2 analytically ! ! D71 D(19,4,6,11) 63.8151 calculate D2E/DX2 analytically ! ! D72 D(19,4,6,21) -58.7692 calculate D2E/DX2 analytically ! ! D73 D(3,5,6,4) -0.0102 calculate D2E/DX2 analytically ! ! D74 D(3,5,6,11) 97.4371 calculate D2E/DX2 analytically ! ! D75 D(3,5,6,21) -87.8434 calculate D2E/DX2 analytically ! ! D76 D(9,5,6,4) -97.4502 calculate D2E/DX2 analytically ! ! D77 D(9,5,6,11) -0.0029 calculate D2E/DX2 analytically ! ! D78 D(9,5,6,21) 174.7166 calculate D2E/DX2 analytically ! ! D79 D(20,5,6,4) 87.8211 calculate D2E/DX2 analytically ! ! D80 D(20,5,6,11) -174.7316 calculate D2E/DX2 analytically ! ! D81 D(20,5,6,21) -0.0121 calculate D2E/DX2 analytically ! ! D82 D(3,5,9,10) -106.2081 calculate D2E/DX2 analytically ! ! D83 D(3,5,9,13) 73.685 calculate D2E/DX2 analytically ! ! D84 D(6,5,9,10) -0.2783 calculate D2E/DX2 analytically ! ! D85 D(6,5,9,13) 179.6148 calculate D2E/DX2 analytically ! ! D86 D(20,5,9,10) 174.9 calculate D2E/DX2 analytically ! ! D87 D(20,5,9,13) -5.2069 calculate D2E/DX2 analytically ! ! D88 D(4,6,11,10) 106.2048 calculate D2E/DX2 analytically ! ! D89 D(4,6,11,12) -73.6812 calculate D2E/DX2 analytically ! ! D90 D(5,6,11,10) 0.2832 calculate D2E/DX2 analytically ! ! D91 D(5,6,11,12) -179.6028 calculate D2E/DX2 analytically ! ! D92 D(21,6,11,10) -174.8869 calculate D2E/DX2 analytically ! ! D93 D(21,6,11,12) 5.2271 calculate D2E/DX2 analytically ! ! D94 D(5,9,10,11) 0.4509 calculate D2E/DX2 analytically ! ! D95 D(13,9,10,11) -179.4643 calculate D2E/DX2 analytically ! ! D96 D(9,10,11,6) -0.4526 calculate D2E/DX2 analytically ! ! D97 D(9,10,11,12) 179.4569 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 2.254263 -0.489392 2.249421 2 6 0 3.240954 -0.935213 0.015140 3 6 0 2.487653 1.393268 0.599212 4 6 0 2.256837 -1.243642 1.021036 5 6 0 0.233970 0.717490 -0.659198 6 6 0 0.116804 -0.619682 -0.445086 7 6 0 3.377635 0.626502 -0.234716 8 6 0 2.390601 1.068373 2.000232 9 6 0 -0.615375 1.418083 0.348007 10 8 0 -1.240332 0.446571 1.156773 11 6 0 -0.811323 -0.818919 0.706237 12 8 0 -1.246682 -1.789038 1.301735 13 8 0 -0.863747 2.584019 0.601364 14 1 0 3.153000 -0.747476 2.875270 15 1 0 1.337739 -0.688424 2.861478 16 1 0 3.026856 -1.448839 -0.955802 17 1 0 4.267758 -1.246558 0.353681 18 1 0 1.863328 2.190652 0.181254 19 1 0 1.495496 -2.013503 0.853851 20 1 0 0.757833 1.248559 -1.453428 21 1 0 0.521097 -1.451507 -1.021183 22 1 0 4.451151 0.848701 0.018385 23 1 0 3.227338 0.842671 -1.322403 24 1 0 1.537952 1.599381 2.495474 25 1 0 3.336670 1.351393 2.539558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482807 0.000000 3 C 2.514372 2.516034 0.000000 4 C 1.441468 1.440640 2.680393 0.000000 5 C 3.741418 3.496871 2.668213 3.280429 0.000000 6 C 3.441813 3.173591 3.280770 2.668067 1.359264 7 C 2.945865 1.587470 1.440637 2.516056 3.173499 8 C 1.583450 2.945853 1.441470 2.514384 3.441910 9 C 3.935564 4.529909 3.113279 3.973330 1.492206 10 O 3.779166 4.826445 3.886512 3.886570 2.354721 11 C 3.447872 4.112431 3.973471 3.113373 2.305993 12 O 3.852766 4.745864 4.956397 3.556810 3.510024 13 O 4.678027 5.438495 3.556652 4.956325 2.505580 14 H 1.125177 2.867635 3.194670 2.118365 4.812414 15 H 1.119930 3.432896 3.282315 2.130782 3.948425 16 H 3.433787 1.119097 3.284263 2.131414 3.546994 17 H 2.867280 1.125110 3.193390 2.118768 4.599441 18 H 3.407753 3.420011 1.095578 3.557310 2.351887 19 H 2.201422 2.216477 3.557430 1.095572 3.367356 20 H 4.355556 3.618210 2.688224 3.818514 1.089619 21 H 3.824445 2.956036 3.819132 2.688245 2.217662 22 H 3.405045 2.155675 2.118783 3.193465 4.273284 23 H 3.934360 2.224877 2.131406 3.284247 3.068511 24 H 2.221849 3.934011 2.130781 3.282307 3.525629 25 H 2.155057 3.407406 2.118378 3.194707 4.501179 6 7 8 9 10 6 C 0.000000 7 C 3.497178 0.000000 8 C 3.741559 2.482837 0.000000 9 C 2.305985 4.112213 3.447903 0.000000 10 O 2.354711 4.826410 3.779118 1.410145 0.000000 11 C 1.492200 4.530122 3.935557 2.273962 1.410140 12 O 2.505568 5.438734 4.677876 3.404963 2.240313 13 O 3.510019 4.745548 3.852895 1.218722 2.240308 14 H 4.501065 3.407387 2.155053 5.027659 4.866245 15 H 3.525446 3.934034 2.221846 3.817010 3.292519 16 H 3.068670 2.224872 3.934377 4.815081 5.124884 17 H 4.273339 2.155663 3.404960 5.562853 5.818135 18 H 3.367584 2.216466 2.201411 2.601660 3.691363 19 H 2.351759 3.420095 3.407838 4.060473 3.691677 20 H 2.217655 2.955602 3.824418 2.271477 3.383637 21 H 1.089621 3.618904 4.355891 3.376507 3.383611 22 H 4.599731 1.125108 2.867376 5.109064 5.818128 23 H 3.547335 1.119099 3.433799 4.229398 5.124771 24 H 3.948518 3.432909 1.119930 3.046523 3.292408 25 H 4.812564 2.867706 1.125175 4.519514 4.866183 11 12 13 14 15 11 C 0.000000 12 O 1.218723 0.000000 13 O 3.404957 4.445311 0.000000 14 H 4.519476 4.787282 5.692431 0.000000 15 H 3.046401 3.213002 4.545717 1.816274 0.000000 16 H 4.229750 4.845135 5.815969 3.896786 4.242991 17 H 5.109230 5.621579 6.408355 2.801817 3.896867 18 H 4.060404 5.173545 2.787144 4.189699 3.968491 19 H 2.601967 2.787567 5.173682 2.904527 2.410661 20 H 3.376517 4.564647 2.938562 5.334661 4.765145 21 H 2.271451 2.938523 4.564638 4.754463 4.040328 22 H 5.563069 6.408585 5.621329 3.520621 4.487680 23 H 4.815293 5.816257 4.844600 4.489382 4.839390 24 H 3.816888 4.545391 3.213305 2.874084 2.325531 25 H 5.027640 5.692243 4.787428 2.133469 2.874059 16 17 18 19 20 16 H 0.000000 17 H 1.815352 0.000000 18 H 3.986551 4.198264 0.000000 19 H 2.436956 2.919557 4.273477 0.000000 20 H 3.559782 4.670206 2.186743 4.063094 0.000000 21 H 2.506613 3.996214 4.063589 2.186560 2.744674 22 H 2.873386 2.129827 2.919621 4.198346 3.995838 23 H 2.329294 2.873432 2.436915 3.986614 2.506066 24 H 4.839400 4.487592 2.410620 3.968584 4.040482 25 H 4.489413 3.520559 2.904598 4.189756 4.754462 21 22 23 24 25 21 H 0.000000 22 H 4.670865 0.000000 23 H 3.560580 1.815342 0.000000 24 H 4.765374 3.896951 4.242973 0.000000 25 H 5.335033 2.801978 3.896857 1.816267 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.357336 0.791977 1.455260 2 6 0 -2.370319 0.793644 -0.811498 3 6 0 -1.420563 -1.340158 0.124067 4 6 0 -1.420461 1.340235 0.123623 5 6 0 0.770992 -0.679622 -1.247114 6 6 0 0.771162 0.679642 -1.247138 7 6 0 -2.370359 -0.793826 -0.811264 8 6 0 -1.357378 -0.791473 1.455528 9 6 0 1.673911 -1.137056 -0.150679 10 8 0 2.209325 -0.000123 0.489028 11 6 0 1.674132 1.136906 -0.150682 12 8 0 2.021602 2.222551 0.280508 13 8 0 2.021288 -2.222759 0.280439 14 1 0 -2.277435 1.067106 2.041557 15 1 0 -0.463835 1.163086 2.019334 16 1 0 -2.197750 1.164395 -1.853200 17 1 0 -3.421510 1.064884 -0.516034 18 1 0 -0.727966 -2.136694 -0.169413 19 1 0 -0.727973 2.136783 -0.170057 20 1 0 0.298114 -1.372276 -1.942734 21 1 0 0.298607 1.372398 -1.942878 22 1 0 -3.421580 -1.064943 -0.515799 23 1 0 -2.197738 -1.164899 -1.852844 24 1 0 -0.463879 -1.162445 2.019693 25 1 0 -2.277466 -1.066363 2.041951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501106 0.7173021 0.5889859 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0851606925 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1 EXO.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=918038. 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) = -0.699435838845E-02 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 64 NOA= 35 NOB= 35 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 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=895492. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 78. LinEq1: Iter= 0 NonCon= 78 RMS=3.70D-01 Max=9.56D+00 NDo= 78 AX will form 78 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 78 RMS=7.04D-02 Max=6.79D-01 NDo= 78 LinEq1: Iter= 2 NonCon= 78 RMS=2.20D-02 Max=3.53D-01 NDo= 78 LinEq1: Iter= 3 NonCon= 78 RMS=3.71D-03 Max=3.13D-02 NDo= 78 LinEq1: Iter= 4 NonCon= 78 RMS=4.35D-04 Max=3.15D-03 NDo= 78 LinEq1: Iter= 5 NonCon= 78 RMS=5.52D-05 Max=6.05D-04 NDo= 78 LinEq1: Iter= 6 NonCon= 78 RMS=9.00D-06 Max=9.38D-05 NDo= 78 LinEq1: Iter= 7 NonCon= 78 RMS=1.23D-06 Max=1.34D-05 NDo= 78 LinEq1: Iter= 8 NonCon= 42 RMS=2.04D-07 Max=3.97D-06 NDo= 78 LinEq1: Iter= 9 NonCon= 3 RMS=5.88D-08 Max=1.03D-06 NDo= 78 LinEq1: Iter= 10 NonCon= 2 RMS=1.53D-08 Max=1.67D-07 NDo= 78 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.79D-08 NDo= 78 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 123.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55045 -1.45073 -1.43450 -1.37944 -1.26190 Alpha occ. eigenvalues -- -1.17211 -1.16889 -0.97894 -0.90143 -0.84719 Alpha occ. eigenvalues -- -0.83927 -0.82591 -0.68498 -0.67669 -0.65596 Alpha occ. eigenvalues -- -0.64054 -0.62966 -0.59903 -0.58739 -0.57807 Alpha occ. eigenvalues -- -0.55991 -0.55516 -0.55508 -0.53199 -0.51556 Alpha occ. eigenvalues -- -0.47649 -0.47114 -0.46734 -0.45250 -0.45145 Alpha occ. eigenvalues -- -0.43910 -0.43488 -0.43082 -0.41382 -0.26887 Alpha virt. eigenvalues -- -0.05615 -0.04522 0.04698 0.04784 0.05921 Alpha virt. eigenvalues -- 0.07848 0.09631 0.12090 0.12469 0.12516 Alpha virt. eigenvalues -- 0.13185 0.13658 0.13861 0.14070 0.14549 Alpha virt. eigenvalues -- 0.14850 0.14879 0.15530 0.15809 0.15935 Alpha virt. eigenvalues -- 0.16166 0.17412 0.17723 0.18514 0.18645 Alpha virt. eigenvalues -- 0.18946 0.19335 0.22045 0.22332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132722 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.126853 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.225541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.225565 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170396 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170375 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.126852 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.132723 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.681727 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.257545 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.681728 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.248185 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.248186 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894037 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900388 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.917242 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.895356 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862398 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862393 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.816380 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.816384 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.895356 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.917243 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900387 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 O 0.000000 11 C 0.000000 12 O 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.894039 Mulliken charges: 1 1 C -0.132722 2 C -0.126853 3 C -0.225541 4 C -0.225565 5 C -0.170396 6 C -0.170375 7 C -0.126852 8 C -0.132723 9 C 0.318273 10 O -0.257545 11 C 0.318272 12 O -0.248185 13 O -0.248186 14 H 0.105963 15 H 0.099612 16 H 0.082758 17 H 0.104644 18 H 0.137602 19 H 0.137607 20 H 0.183620 21 H 0.183616 22 H 0.104644 23 H 0.082757 24 H 0.099613 25 H 0.105961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072852 2 C 0.060550 3 C -0.087939 4 C -0.087958 5 C 0.013225 6 C 0.013241 7 C 0.060549 8 C 0.072851 9 C 0.318273 10 O -0.257545 11 C 0.318272 12 O -0.248185 13 O -0.248186 APT charges: 1 1 C -0.101136 2 C -0.071096 3 C -0.287374 4 C -0.287391 5 C -0.074624 6 C -0.074487 7 C -0.071077 8 C -0.101118 9 C 1.063409 10 O -0.765067 11 C 1.063411 12 O -0.660998 13 O -0.660994 14 H 0.065164 15 H 0.061027 16 H 0.041724 17 H 0.061181 18 H 0.156851 19 H 0.156865 20 H 0.128304 21 H 0.128299 22 H 0.061187 23 H 0.041723 24 H 0.061027 25 H 0.065164 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025055 2 C 0.031808 3 C -0.130523 4 C -0.130526 5 C 0.053680 6 C 0.053812 7 C 0.031832 8 C 0.025073 9 C 1.063409 10 O -0.765067 11 C 1.063411 12 O -0.660998 13 O -0.660994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5838 Y= 0.0005 Z= -2.7715 Tot= 5.3566 N-N= 4.790851606925D+02 E-N=-8.579807673564D+02 KE=-4.842918522384D+01 Exact polarizability: 115.106 0.005 171.357 -1.169 -0.010 82.888 Approx polarizability: 68.085 0.007 171.599 4.778 -0.011 62.144 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 --- -230.7376 -0.4654 -0.3523 -0.0114 0.4477 0.8081 Low frequencies --- 1.1563 34.9781 51.7156 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 109.0490147 24.5489992 28.0397688 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 -- -230.7376 34.9780 51.7156 Red. masses -- 5.7087 2.3051 3.8765 Frc consts -- 0.1791 0.0017 0.0061 IR Inten -- 100.2432 0.1838 5.8858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.07 0.15 -0.05 0.01 0.22 0.00 -0.08 2 6 -0.10 0.04 0.06 -0.04 0.06 0.09 -0.08 0.00 0.06 3 6 -0.15 0.00 0.09 -0.05 -0.01 -0.03 0.03 0.00 -0.06 4 6 -0.15 0.00 0.09 0.05 -0.01 0.03 0.03 0.00 -0.07 5 6 0.29 0.02 -0.21 0.02 -0.05 0.02 0.08 0.00 -0.09 6 6 0.29 -0.02 -0.21 -0.02 -0.05 -0.02 0.08 0.00 -0.09 7 6 -0.10 -0.04 0.06 0.04 0.05 -0.09 -0.08 0.00 0.06 8 6 -0.14 -0.04 0.07 -0.15 -0.05 -0.01 0.22 0.00 -0.07 9 6 0.10 0.00 -0.05 0.03 0.00 0.03 -0.05 0.00 0.03 10 8 0.01 0.00 0.03 0.00 0.03 0.00 -0.13 0.00 0.09 11 6 0.10 0.00 -0.05 -0.03 0.00 -0.03 -0.05 0.00 0.03 12 8 0.01 0.00 0.01 -0.05 0.02 -0.06 -0.11 0.00 0.08 13 8 0.01 0.00 0.01 0.05 0.02 0.06 -0.11 0.00 0.07 14 1 -0.15 -0.05 0.10 0.30 0.10 0.17 0.31 0.00 0.06 15 1 -0.14 0.01 0.07 0.31 -0.22 -0.12 0.31 0.00 -0.21 16 1 -0.06 0.01 0.06 -0.19 0.17 0.11 -0.21 0.00 0.03 17 1 -0.13 -0.04 0.01 -0.01 -0.03 0.26 -0.05 0.00 0.19 18 1 0.17 0.32 -0.05 -0.04 -0.01 -0.01 0.00 0.01 -0.17 19 1 0.17 -0.32 -0.05 0.04 -0.01 0.01 0.00 -0.01 -0.17 20 1 0.22 -0.01 -0.14 0.04 -0.08 0.04 0.14 0.00 -0.12 21 1 0.22 0.01 -0.14 -0.04 -0.08 -0.04 0.14 0.00 -0.12 22 1 -0.13 0.04 0.01 0.01 -0.03 -0.26 -0.05 0.00 0.19 23 1 -0.06 -0.01 0.06 0.19 0.17 -0.11 -0.21 0.00 0.04 24 1 -0.14 -0.01 0.07 -0.31 -0.22 0.12 0.30 0.00 -0.21 25 1 -0.15 0.05 0.10 -0.30 0.10 -0.17 0.30 0.00 0.06 4 5 6 A A A Frequencies -- 53.4355 75.5408 96.3331 Red. masses -- 4.4975 3.9392 4.8877 Frc consts -- 0.0076 0.0132 0.0267 IR Inten -- 0.4484 0.6304 1.8090 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.17 -0.07 0.07 0.00 -0.03 -0.02 0.00 0.10 2 6 -0.07 -0.05 -0.02 -0.11 -0.13 0.04 0.24 0.00 -0.01 3 6 0.04 0.06 0.11 0.08 -0.04 0.05 0.13 0.00 0.09 4 6 -0.04 0.06 -0.11 -0.08 -0.04 -0.05 0.13 0.00 0.09 5 6 0.02 -0.02 -0.03 -0.05 0.13 -0.01 0.01 0.00 -0.13 6 6 -0.02 -0.02 0.03 0.05 0.13 0.01 0.01 0.00 -0.13 7 6 0.07 -0.05 0.01 0.11 -0.13 -0.04 0.24 0.00 -0.01 8 6 -0.08 0.17 0.07 -0.07 0.00 0.03 -0.02 0.00 0.10 9 6 0.06 -0.05 -0.08 -0.10 0.04 -0.01 -0.09 0.00 -0.05 10 8 0.00 -0.07 0.00 0.00 -0.01 0.00 -0.15 0.00 0.00 11 6 -0.06 -0.05 0.08 0.10 0.04 0.01 -0.09 0.00 -0.05 12 8 -0.14 -0.06 0.18 0.21 0.01 0.00 -0.16 0.00 0.00 13 8 0.15 -0.06 -0.18 -0.21 0.01 0.00 -0.16 0.00 0.00 14 1 0.17 0.30 0.02 0.17 0.10 0.09 -0.09 0.00 -0.01 15 1 0.18 0.15 -0.22 0.17 -0.03 -0.18 -0.09 0.00 0.21 16 1 -0.20 -0.06 -0.04 -0.27 -0.07 0.03 0.36 0.00 0.01 17 1 -0.07 -0.14 0.08 -0.11 -0.28 0.17 0.21 0.00 -0.13 18 1 0.10 0.08 0.21 0.14 -0.02 0.13 0.19 0.02 0.17 19 1 -0.10 0.08 -0.21 -0.14 -0.02 -0.13 0.19 -0.02 0.17 20 1 0.01 -0.01 -0.04 -0.10 0.17 -0.02 0.04 -0.01 -0.15 21 1 -0.02 -0.01 0.05 0.10 0.17 0.02 0.04 0.01 -0.15 22 1 0.07 -0.14 -0.08 0.11 -0.28 -0.17 0.21 0.00 -0.13 23 1 0.21 -0.06 0.04 0.27 -0.07 -0.03 0.36 0.00 0.01 24 1 -0.18 0.15 0.23 -0.17 -0.03 0.18 -0.09 0.00 0.21 25 1 -0.18 0.30 -0.02 -0.17 0.10 -0.09 -0.09 0.00 -0.01 7 8 9 A A A Frequencies -- 145.6702 159.6829 302.8529 Red. masses -- 3.1183 15.6980 2.1721 Frc consts -- 0.0390 0.2358 0.1174 IR Inten -- 0.8628 1.0321 0.1791 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 -0.05 0.00 0.00 -0.01 0.04 0.00 0.03 2 6 0.15 -0.05 -0.09 -0.01 0.00 -0.01 0.02 0.00 -0.06 3 6 -0.14 -0.08 0.07 0.00 0.00 -0.01 0.13 0.05 -0.06 4 6 0.14 -0.08 -0.07 0.00 0.00 -0.01 -0.13 0.05 0.06 5 6 -0.01 0.06 0.00 0.01 0.00 0.00 0.09 -0.01 -0.07 6 6 0.01 0.06 0.00 0.01 0.00 0.00 -0.09 -0.01 0.07 7 6 -0.15 -0.05 0.09 -0.01 0.00 -0.01 -0.02 0.00 0.06 8 6 -0.12 -0.05 0.05 0.00 0.00 -0.01 -0.04 0.00 -0.03 9 6 -0.01 0.04 -0.02 0.09 0.00 -0.06 0.06 -0.01 -0.04 10 8 0.00 0.03 0.00 0.57 0.00 -0.47 0.00 -0.01 0.00 11 6 0.01 0.04 0.02 0.09 0.00 -0.06 -0.06 -0.01 0.04 12 8 0.00 0.04 0.05 -0.34 -0.01 0.30 0.04 -0.01 -0.05 13 8 0.00 0.04 -0.05 -0.34 0.01 0.30 -0.04 -0.01 0.05 14 1 0.18 0.11 -0.02 0.01 0.00 -0.01 0.19 0.03 0.23 15 1 0.20 -0.14 -0.11 0.01 0.01 -0.02 0.18 -0.06 -0.14 16 1 0.32 -0.20 -0.12 -0.02 0.00 -0.01 0.25 -0.07 -0.05 17 1 0.16 0.16 -0.24 -0.01 0.00 0.00 -0.04 0.04 -0.32 18 1 -0.10 -0.03 0.03 -0.01 0.00 -0.01 0.18 0.11 -0.08 19 1 0.10 -0.03 -0.03 -0.01 0.00 -0.01 -0.18 0.11 0.08 20 1 -0.06 0.08 0.02 -0.06 0.00 0.05 0.21 -0.01 -0.16 21 1 0.06 0.08 -0.02 -0.06 0.00 0.05 -0.21 -0.01 0.16 22 1 -0.16 0.16 0.24 -0.01 0.00 0.00 0.04 0.04 0.32 23 1 -0.32 -0.20 0.12 -0.02 0.00 -0.01 -0.25 -0.07 0.05 24 1 -0.20 -0.14 0.11 0.01 -0.01 -0.02 -0.18 -0.06 0.14 25 1 -0.18 0.11 0.02 0.01 0.00 -0.01 -0.19 0.03 -0.23 10 11 12 A A A Frequencies -- 328.4211 368.6116 384.1877 Red. masses -- 3.2787 1.9815 12.8194 Frc consts -- 0.2084 0.1586 1.1148 IR Inten -- 0.0081 14.3197 21.3195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 -0.08 0.01 -0.04 -0.01 0.00 -0.02 2 6 0.01 -0.01 0.04 -0.03 0.01 0.09 -0.01 0.00 0.02 3 6 -0.13 -0.04 0.07 0.15 0.02 -0.07 0.04 0.00 -0.02 4 6 0.13 -0.04 -0.07 0.15 -0.02 -0.07 0.04 0.00 -0.02 5 6 0.17 0.01 -0.14 0.00 0.00 -0.01 0.12 0.02 0.17 6 6 -0.17 0.01 0.14 0.00 0.00 -0.01 0.12 -0.02 0.17 7 6 -0.01 -0.01 -0.04 -0.03 -0.01 0.09 -0.01 0.00 0.02 8 6 0.02 0.01 0.04 -0.08 -0.01 -0.04 -0.01 0.00 -0.02 9 6 0.10 0.00 -0.09 -0.01 0.00 0.00 0.11 0.01 0.15 10 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.20 0.00 0.22 11 6 -0.10 0.00 0.09 -0.01 0.00 0.00 0.11 -0.01 0.15 12 8 0.07 0.00 -0.04 0.01 -0.01 0.01 -0.28 0.30 -0.35 13 8 -0.07 0.00 0.04 0.01 0.01 0.01 -0.28 -0.30 -0.35 14 1 -0.15 0.00 -0.23 -0.23 -0.01 -0.27 -0.05 -0.01 -0.07 15 1 -0.14 0.06 0.10 -0.22 0.01 0.17 -0.05 0.00 0.03 16 1 -0.20 0.04 0.03 -0.28 0.01 0.05 -0.07 0.00 0.01 17 1 0.06 -0.04 0.27 0.04 -0.01 0.36 0.01 -0.01 0.09 18 1 -0.01 0.08 0.00 0.17 0.06 -0.07 0.05 0.02 -0.03 19 1 0.01 0.08 0.00 0.17 -0.06 -0.07 0.05 -0.02 -0.03 20 1 0.32 0.01 -0.24 0.05 0.01 -0.05 0.15 -0.02 0.18 21 1 -0.32 0.01 0.24 0.05 -0.01 -0.05 0.15 0.02 0.18 22 1 -0.06 -0.04 -0.27 0.04 0.01 0.36 0.01 0.01 0.09 23 1 0.20 0.04 -0.02 -0.28 -0.01 0.05 -0.07 0.00 0.01 24 1 0.14 0.06 -0.10 -0.22 -0.01 0.17 -0.05 0.00 0.03 25 1 0.15 0.00 0.23 -0.23 0.01 -0.27 -0.05 0.01 -0.07 13 14 15 A A A Frequencies -- 488.2738 527.1431 601.2235 Red. masses -- 4.8384 6.3017 3.2028 Frc consts -- 0.6796 1.0317 0.6821 IR Inten -- 0.0217 5.6145 2.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 0.20 0.00 0.01 0.01 0.02 -0.01 0.09 2 6 0.14 -0.19 0.14 0.00 0.00 0.00 -0.06 -0.01 -0.08 3 6 -0.06 0.00 -0.13 0.00 0.00 -0.01 0.04 0.26 -0.02 4 6 0.06 0.00 0.13 0.00 0.00 0.01 0.04 -0.26 -0.02 5 6 0.00 0.00 0.00 0.10 -0.14 0.13 -0.02 0.00 0.01 6 6 0.00 0.00 0.00 -0.10 -0.14 -0.13 -0.02 0.00 0.01 7 6 -0.14 -0.19 -0.14 0.00 0.00 0.00 -0.06 0.01 -0.08 8 6 -0.01 0.20 -0.20 0.00 0.01 -0.01 0.02 0.01 0.09 9 6 0.00 0.00 0.00 0.14 0.15 0.18 -0.08 0.00 0.06 10 8 0.00 0.00 0.00 0.00 0.21 0.00 0.04 0.00 -0.04 11 6 0.00 0.00 0.00 -0.14 0.15 -0.18 -0.08 0.00 0.06 12 8 0.00 0.00 0.00 0.15 -0.09 0.19 0.02 0.00 -0.02 13 8 0.00 0.00 0.00 -0.15 -0.09 -0.19 0.02 0.00 -0.02 14 1 0.04 0.16 0.24 0.01 0.01 0.03 0.07 0.07 0.12 15 1 0.01 0.16 0.23 0.00 0.00 0.00 0.07 0.03 -0.01 16 1 0.17 -0.16 0.15 0.02 0.00 0.00 0.05 0.03 -0.05 17 1 0.16 -0.15 0.18 0.00 0.01 -0.02 -0.04 0.07 -0.12 18 1 -0.04 -0.02 -0.04 -0.02 -0.04 0.01 0.25 0.47 -0.10 19 1 0.04 -0.02 0.04 0.02 -0.04 -0.01 0.25 -0.47 -0.10 20 1 0.00 0.01 -0.01 0.27 -0.39 0.26 0.19 0.01 -0.14 21 1 0.00 0.01 0.01 -0.27 -0.39 -0.26 0.19 -0.01 -0.14 22 1 -0.16 -0.15 -0.18 0.00 0.01 0.02 -0.04 -0.07 -0.12 23 1 -0.17 -0.16 -0.15 -0.02 0.00 0.00 0.05 -0.03 -0.05 24 1 -0.01 0.16 -0.23 0.00 0.00 0.00 0.07 -0.03 -0.01 25 1 -0.04 0.16 -0.24 -0.01 0.01 -0.03 0.07 -0.07 0.12 16 17 18 A A A Frequencies -- 630.8775 670.7539 692.5416 Red. masses -- 4.4314 1.9850 2.0609 Frc consts -- 1.0392 0.5262 0.5824 IR Inten -- 0.5103 9.2198 82.0172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 -0.03 0.06 0.06 -0.01 0.06 -0.03 2 6 -0.04 -0.04 -0.04 -0.07 0.06 -0.02 0.03 0.12 0.00 3 6 0.03 0.14 -0.02 0.01 -0.12 0.00 -0.02 -0.05 0.00 4 6 0.03 -0.14 -0.02 -0.01 -0.12 0.00 -0.02 0.05 0.00 5 6 -0.03 0.00 0.03 -0.01 -0.02 -0.02 -0.06 0.02 0.01 6 6 -0.03 0.00 0.03 0.01 -0.02 0.02 -0.06 -0.02 0.01 7 6 -0.04 0.04 -0.04 0.07 0.06 0.02 0.03 -0.12 0.00 8 6 0.00 0.04 0.05 0.03 0.06 -0.06 -0.01 -0.06 -0.03 9 6 0.24 0.00 -0.19 0.06 0.01 -0.09 0.02 0.08 -0.01 10 8 -0.12 0.00 0.12 0.00 0.01 0.00 0.04 0.00 0.07 11 6 0.24 0.00 -0.19 -0.06 0.01 0.09 0.02 -0.08 -0.01 12 8 -0.06 0.00 0.05 0.03 0.02 -0.01 -0.02 -0.08 -0.02 13 8 -0.06 0.00 0.05 -0.03 0.02 0.01 -0.02 0.08 -0.02 14 1 0.01 0.06 0.01 0.06 0.11 0.16 0.08 -0.01 0.11 15 1 0.00 0.01 0.02 0.04 0.04 -0.04 0.09 -0.04 -0.12 16 1 -0.05 0.02 -0.02 0.04 0.04 -0.01 -0.01 0.08 -0.01 17 1 0.00 0.05 0.00 -0.08 0.10 -0.14 -0.01 -0.13 0.02 18 1 -0.07 0.02 0.07 -0.34 -0.47 0.14 0.44 0.37 -0.11 19 1 -0.07 -0.02 0.07 0.34 -0.47 -0.14 0.44 -0.37 -0.10 20 1 -0.48 0.01 0.32 -0.13 -0.03 0.07 -0.17 -0.03 0.13 21 1 -0.48 -0.01 0.32 0.13 -0.03 -0.07 -0.17 0.03 0.13 22 1 0.00 -0.05 0.00 0.08 0.10 0.14 -0.01 0.13 0.02 23 1 -0.05 -0.02 -0.02 -0.04 0.04 0.01 -0.01 -0.08 -0.01 24 1 0.00 -0.01 0.02 -0.04 0.04 0.04 0.09 0.04 -0.12 25 1 0.01 -0.06 0.01 -0.06 0.11 -0.16 0.08 0.01 0.11 19 20 21 A A A Frequencies -- 699.9462 720.4506 728.3141 Red. masses -- 4.6115 3.5806 1.5688 Frc consts -- 1.3311 1.0950 0.4903 IR Inten -- 14.3108 0.2365 11.0698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 0.02 -0.04 -0.03 0.06 0.12 -0.02 2 6 0.03 0.11 0.00 0.04 -0.04 0.02 -0.04 -0.06 0.03 3 6 -0.01 -0.05 0.00 0.00 0.09 -0.01 0.00 -0.02 0.01 4 6 -0.01 0.05 0.00 0.00 0.09 0.01 0.00 0.02 0.01 5 6 0.01 -0.01 0.07 -0.10 0.01 0.09 -0.02 0.00 0.01 6 6 0.01 0.01 0.07 0.10 0.01 -0.09 -0.02 0.00 0.01 7 6 0.03 -0.11 0.00 -0.04 -0.03 -0.02 -0.04 0.06 0.03 8 6 -0.01 -0.05 -0.02 -0.02 -0.04 0.03 0.06 -0.12 -0.02 9 6 0.01 -0.21 -0.02 0.23 0.00 -0.16 0.01 0.00 -0.01 10 8 -0.15 0.00 -0.16 0.00 0.01 0.00 -0.01 0.00 0.00 11 6 0.01 0.21 -0.02 -0.23 0.00 0.16 0.01 0.00 -0.01 12 8 0.04 0.20 0.06 0.05 -0.02 -0.04 0.00 0.00 0.00 13 8 0.04 -0.20 0.06 -0.05 -0.02 0.04 0.00 0.00 0.00 14 1 0.07 0.00 0.10 -0.04 -0.07 -0.09 -0.15 -0.24 -0.18 15 1 0.09 -0.05 -0.10 -0.03 -0.04 0.03 -0.13 0.20 0.17 16 1 -0.02 0.07 -0.01 0.00 -0.03 0.02 0.26 -0.19 0.02 17 1 -0.01 -0.11 0.02 0.05 -0.06 0.08 -0.05 0.19 -0.26 18 1 0.37 0.31 -0.09 0.13 0.20 -0.02 0.08 0.13 -0.20 19 1 0.37 -0.31 -0.09 -0.13 0.20 0.02 0.08 -0.13 -0.20 20 1 -0.19 0.18 0.02 -0.44 0.01 0.32 -0.05 0.01 0.02 21 1 -0.19 -0.18 0.02 0.44 0.01 -0.32 -0.05 -0.01 0.02 22 1 -0.01 0.11 0.02 -0.05 -0.06 -0.08 -0.05 -0.19 -0.26 23 1 -0.02 -0.07 -0.01 0.00 -0.03 -0.02 0.26 0.19 0.02 24 1 0.09 0.05 -0.10 0.02 -0.04 -0.03 -0.13 -0.20 0.17 25 1 0.07 0.00 0.10 0.04 -0.07 0.09 -0.15 0.24 -0.18 22 23 24 A A A Frequencies -- 769.2212 850.2235 885.0749 Red. masses -- 7.6466 1.4338 2.4745 Frc consts -- 2.6657 0.6107 1.1421 IR Inten -- 7.6928 4.4467 3.0984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.07 -0.03 -0.03 0.07 -0.15 -0.01 2 6 -0.03 0.03 -0.01 -0.02 -0.03 0.07 -0.06 0.18 0.01 3 6 -0.01 -0.08 0.01 0.03 -0.02 -0.01 0.00 -0.01 0.02 4 6 0.01 -0.08 -0.01 0.03 0.02 -0.01 0.00 0.01 0.02 5 6 0.14 0.36 0.15 -0.04 -0.01 0.03 -0.02 0.00 0.02 6 6 -0.14 0.36 -0.15 -0.04 0.01 0.03 -0.02 0.00 0.02 7 6 0.03 0.03 0.01 -0.02 0.03 0.07 -0.06 -0.18 0.01 8 6 0.01 0.03 -0.03 -0.07 0.03 -0.03 0.07 0.15 -0.01 9 6 0.14 -0.08 0.16 0.04 0.00 -0.04 0.02 0.00 -0.02 10 8 0.00 -0.04 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 11 6 -0.14 -0.08 -0.16 0.04 0.00 -0.04 0.02 0.00 -0.02 12 8 -0.07 -0.20 -0.08 -0.01 0.00 0.01 0.00 0.00 0.00 13 8 0.07 -0.20 0.08 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.02 0.06 0.07 0.12 0.19 0.14 -0.14 -0.08 -0.31 15 1 0.01 0.04 -0.01 0.14 -0.23 -0.19 -0.16 0.00 0.24 16 1 0.01 0.03 -0.01 0.22 -0.23 0.02 0.21 0.09 0.03 17 1 -0.03 0.06 -0.06 -0.01 0.17 -0.15 -0.14 0.04 -0.28 18 1 -0.07 -0.13 0.01 0.09 0.05 -0.05 0.02 -0.03 0.14 19 1 0.07 -0.13 -0.01 0.09 -0.05 -0.05 0.02 0.03 0.14 20 1 0.09 0.37 0.17 0.31 0.01 -0.21 0.20 -0.01 -0.13 21 1 -0.09 0.37 -0.17 0.31 -0.01 -0.21 0.20 0.01 -0.13 22 1 0.03 0.06 0.06 -0.01 -0.17 -0.15 -0.14 -0.04 -0.28 23 1 -0.01 0.03 0.01 0.22 0.23 0.02 0.21 -0.09 0.03 24 1 -0.01 0.04 0.01 0.14 0.23 -0.19 -0.16 0.00 0.24 25 1 -0.02 0.06 -0.07 0.12 -0.19 0.14 -0.14 0.08 -0.31 25 26 27 A A A Frequencies -- 889.5760 920.7387 934.2106 Red. masses -- 1.5122 1.4416 1.7620 Frc consts -- 0.7050 0.7201 0.9060 IR Inten -- 22.9179 4.4127 17.9999 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.04 -0.09 -0.02 -0.01 0.02 -0.04 -0.04 2 6 0.02 0.00 -0.05 0.07 -0.01 -0.05 0.00 -0.04 0.05 3 6 -0.03 -0.02 0.01 0.01 0.04 0.01 0.03 0.13 -0.02 4 6 -0.03 0.02 0.01 -0.01 0.04 -0.01 -0.03 0.13 0.02 5 6 -0.05 -0.01 0.05 0.00 0.01 0.01 0.08 0.02 -0.05 6 6 -0.05 0.01 0.05 0.00 0.01 -0.01 -0.08 0.02 0.05 7 6 0.02 0.00 -0.05 -0.07 -0.01 0.05 0.00 -0.04 -0.05 8 6 0.02 -0.07 0.04 0.09 -0.02 0.01 -0.02 -0.04 0.04 9 6 0.06 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 0.02 10 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.06 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 -0.02 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 14 1 -0.03 -0.09 0.02 0.13 -0.04 0.31 -0.05 -0.01 -0.14 15 1 -0.05 0.16 0.07 0.10 -0.03 -0.27 -0.01 -0.13 0.04 16 1 -0.19 0.16 -0.02 -0.25 -0.05 -0.10 0.10 -0.13 0.03 17 1 0.03 -0.14 0.15 0.17 0.02 0.33 -0.01 -0.04 -0.04 18 1 -0.05 -0.01 -0.05 -0.20 -0.10 -0.11 -0.41 -0.34 0.20 19 1 -0.05 0.01 -0.05 0.20 -0.10 0.11 0.41 -0.34 -0.20 20 1 0.47 0.00 -0.32 0.06 0.00 -0.03 -0.19 -0.01 0.17 21 1 0.47 0.00 -0.32 -0.06 0.00 0.03 0.19 -0.01 -0.17 22 1 0.03 0.14 0.15 -0.17 0.02 -0.33 0.01 -0.04 0.04 23 1 -0.19 -0.16 -0.02 0.25 -0.05 0.10 -0.10 -0.13 -0.03 24 1 -0.05 -0.16 0.07 -0.10 -0.03 0.27 0.01 -0.13 -0.04 25 1 -0.03 0.09 0.02 -0.13 -0.04 -0.31 0.05 -0.01 0.14 28 29 30 A A A Frequencies -- 959.4220 1002.5549 1058.4593 Red. masses -- 1.4096 2.8264 2.3536 Frc consts -- 0.7645 1.6738 1.5536 IR Inten -- 22.4461 35.7122 12.4458 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.04 0.17 0.08 0.02 0.00 0.00 2 6 -0.01 -0.02 0.02 -0.07 0.16 -0.02 0.00 0.00 -0.02 3 6 0.01 0.04 -0.01 0.10 0.00 -0.05 0.01 0.00 0.00 4 6 -0.01 0.04 0.01 0.10 0.00 -0.05 -0.01 0.00 0.00 5 6 -0.09 0.01 0.07 0.02 -0.01 -0.01 -0.08 -0.04 -0.10 6 6 0.09 0.01 -0.07 0.02 0.01 -0.01 0.08 -0.04 0.10 7 6 0.01 -0.02 -0.02 -0.07 -0.16 -0.02 0.00 0.00 0.02 8 6 -0.02 -0.01 0.02 -0.04 -0.17 0.08 -0.02 0.00 0.00 9 6 0.03 0.00 -0.03 -0.01 0.00 0.00 0.04 -0.03 0.05 10 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.20 0.00 11 6 -0.03 0.00 0.03 -0.01 0.00 0.00 -0.04 -0.03 -0.05 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.08 -0.01 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.08 0.01 14 1 -0.03 0.02 -0.11 0.07 0.22 0.16 -0.02 0.03 -0.05 15 1 -0.01 -0.05 0.04 0.09 0.04 -0.04 -0.01 -0.01 0.05 16 1 0.05 -0.06 0.01 0.09 0.03 -0.04 -0.04 -0.01 -0.02 17 1 -0.02 -0.01 -0.05 -0.07 0.21 -0.15 0.01 0.00 0.03 18 1 -0.19 -0.16 0.07 -0.28 -0.39 0.08 -0.05 -0.05 -0.01 19 1 0.19 -0.16 -0.07 -0.28 0.39 0.08 0.05 -0.05 0.01 20 1 0.52 0.00 -0.33 0.00 -0.05 0.05 -0.26 0.42 -0.43 21 1 -0.53 0.00 0.33 0.00 0.05 0.05 0.26 0.42 0.43 22 1 0.02 -0.01 0.05 -0.07 -0.21 -0.15 -0.01 0.00 -0.03 23 1 -0.05 -0.06 -0.01 0.09 -0.03 -0.04 0.04 -0.01 0.02 24 1 0.01 -0.05 -0.04 0.09 -0.04 -0.04 0.01 -0.01 -0.05 25 1 0.03 0.02 0.11 0.07 -0.22 0.16 0.02 0.03 0.05 31 32 33 A A A Frequencies -- 1062.7373 1091.6520 1103.0076 Red. masses -- 1.8803 4.2499 1.2766 Frc consts -- 1.2512 2.9840 0.9151 IR Inten -- 14.2432 7.3321 14.9211 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.08 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.01 0.01 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.05 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.05 0.01 0.02 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.01 0.01 0.01 0.19 0.01 0.23 -0.03 0.01 -0.04 6 6 -0.01 0.01 -0.01 0.19 -0.01 0.23 -0.03 -0.01 -0.04 7 6 -0.01 0.01 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 -0.11 0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 -0.01 -0.05 0.05 -0.05 -0.01 -0.02 0.00 10 8 0.00 -0.02 0.00 -0.11 0.00 -0.14 0.07 0.00 0.09 11 6 0.00 0.00 0.01 -0.05 -0.05 -0.05 -0.01 0.02 0.00 12 8 0.00 0.01 0.00 -0.05 -0.13 -0.06 0.01 0.02 0.01 13 8 0.00 0.01 0.00 -0.05 0.13 -0.06 0.01 -0.02 0.01 14 1 -0.07 -0.02 -0.16 0.00 0.05 -0.02 0.00 0.07 -0.03 15 1 -0.09 -0.09 0.42 0.00 -0.03 0.04 0.00 -0.04 0.04 16 1 -0.37 -0.09 -0.21 -0.01 0.01 0.00 -0.01 0.02 0.00 17 1 0.07 -0.03 0.17 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 18 1 -0.04 -0.08 0.01 -0.02 -0.01 -0.06 -0.04 -0.02 -0.06 19 1 0.04 -0.08 -0.01 -0.02 0.01 -0.06 -0.04 0.02 -0.06 20 1 0.02 -0.05 0.05 -0.11 0.57 -0.12 -0.26 0.51 -0.39 21 1 -0.02 -0.05 -0.05 -0.11 -0.57 -0.12 -0.26 -0.51 -0.39 22 1 -0.07 -0.03 -0.17 -0.01 0.00 -0.01 -0.01 0.02 -0.03 23 1 0.37 -0.09 0.21 -0.01 -0.01 0.00 -0.01 -0.02 0.00 24 1 0.09 -0.09 -0.42 0.00 0.03 0.04 0.00 0.04 0.04 25 1 0.07 -0.02 0.16 0.00 -0.05 -0.02 0.00 -0.07 -0.03 34 35 36 A A A Frequencies -- 1111.1231 1119.3769 1126.8743 Red. masses -- 1.1025 1.2797 1.0807 Frc consts -- 0.8020 0.9447 0.8085 IR Inten -- 0.0088 0.8062 0.5626 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.06 0.00 0.04 0.00 0.03 0.01 2 6 -0.04 0.00 0.03 -0.07 0.00 0.02 0.02 -0.02 0.04 3 6 0.00 0.00 0.00 -0.04 0.02 0.02 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.04 0.02 -0.02 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.00 -0.03 0.07 0.00 -0.02 0.02 0.02 0.04 8 6 -0.04 0.00 0.00 0.06 0.00 -0.04 0.00 -0.03 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.37 0.12 0.02 0.26 0.02 -0.04 0.28 -0.18 15 1 -0.05 0.26 -0.03 0.07 -0.41 0.11 0.05 -0.17 0.06 16 1 0.01 -0.29 -0.07 -0.03 -0.38 -0.11 0.09 0.25 0.14 17 1 0.09 0.39 0.09 -0.01 0.23 -0.03 -0.13 -0.36 -0.16 18 1 0.05 0.00 0.13 0.07 0.12 -0.03 -0.12 0.01 -0.26 19 1 -0.05 0.00 -0.13 -0.07 0.12 0.03 -0.12 -0.01 -0.26 20 1 0.01 0.00 -0.01 -0.01 0.01 0.00 0.02 -0.07 0.06 21 1 -0.01 0.00 0.01 0.01 0.01 0.00 0.02 0.07 0.06 22 1 -0.09 0.39 -0.09 0.01 0.23 0.03 -0.13 0.36 -0.16 23 1 -0.01 -0.29 0.07 0.03 -0.38 0.11 0.09 -0.24 0.14 24 1 0.05 0.26 0.03 -0.07 -0.41 -0.10 0.05 0.17 0.06 25 1 -0.01 -0.37 -0.12 -0.02 0.26 -0.02 -0.04 -0.28 -0.18 37 38 39 A A A Frequencies -- 1140.6835 1156.3227 1194.2104 Red. masses -- 1.4083 1.3212 1.2264 Frc consts -- 1.0796 1.0408 1.0305 IR Inten -- 1.0665 54.9399 5.7293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.07 0.00 -0.01 -0.04 0.00 -0.03 0.05 2 6 0.03 0.02 0.07 0.03 -0.01 0.02 0.04 0.03 0.04 3 6 0.01 0.07 0.00 0.09 -0.05 -0.04 -0.02 0.00 -0.05 4 6 0.01 -0.07 0.00 -0.09 -0.05 0.04 -0.02 0.00 -0.05 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.02 0.07 -0.03 -0.01 -0.02 0.04 -0.03 0.04 8 6 -0.04 -0.01 -0.07 0.00 -0.01 0.04 0.00 0.03 0.05 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.32 0.15 -0.06 0.37 -0.28 0.01 0.20 -0.04 15 1 -0.01 0.29 -0.30 0.00 0.06 -0.08 -0.09 0.41 -0.10 16 1 0.20 0.21 0.16 0.06 0.08 0.06 -0.02 -0.42 -0.13 17 1 -0.05 -0.17 -0.04 0.18 0.37 0.24 -0.03 -0.21 0.00 18 1 -0.12 -0.08 0.08 0.08 -0.06 0.00 -0.06 0.01 -0.14 19 1 -0.12 0.08 0.08 -0.08 -0.06 0.00 -0.06 -0.01 -0.14 20 1 0.00 0.07 -0.06 -0.01 -0.01 0.01 -0.01 -0.01 0.01 21 1 0.00 -0.07 -0.06 0.01 -0.01 -0.01 -0.01 0.01 0.01 22 1 -0.05 0.17 -0.04 -0.18 0.37 -0.24 -0.03 0.21 0.00 23 1 0.20 -0.21 0.16 -0.06 0.08 -0.06 -0.02 0.42 -0.13 24 1 -0.01 -0.29 -0.30 0.00 0.06 0.08 -0.09 -0.41 -0.10 25 1 0.01 0.32 0.15 0.06 0.37 0.28 0.01 -0.20 -0.04 40 41 42 A A A Frequencies -- 1195.6803 1220.3525 1253.9614 Red. masses -- 4.7181 1.0756 1.0837 Frc consts -- 3.9742 0.9438 1.0040 IR Inten -- 181.3259 1.9685 0.3939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.02 0.02 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.02 -0.04 0.01 0.02 4 6 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.04 -0.01 0.02 5 6 0.03 0.06 0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 6 6 -0.03 0.06 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.02 -0.02 0.00 8 6 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.01 -0.01 9 6 -0.13 -0.19 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.33 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.13 -0.19 0.17 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.05 -0.04 -0.01 -0.09 0.09 -0.04 0.22 -0.18 15 1 0.00 0.03 -0.01 0.03 -0.23 0.07 0.01 0.15 -0.14 16 1 0.00 -0.01 0.00 0.02 0.22 0.06 0.17 0.19 0.09 17 1 0.01 0.04 0.01 0.06 0.06 0.04 0.19 0.37 0.26 18 1 0.02 0.03 -0.06 0.21 -0.02 0.56 -0.09 0.05 -0.22 19 1 -0.02 0.03 0.06 -0.21 -0.02 -0.56 -0.09 -0.05 -0.22 20 1 0.26 -0.40 0.34 0.04 -0.02 -0.01 0.00 -0.01 0.01 21 1 -0.26 -0.40 -0.34 -0.04 -0.02 0.01 0.00 0.01 0.01 22 1 -0.01 0.04 -0.01 -0.06 0.06 -0.04 0.19 -0.37 0.26 23 1 0.00 -0.01 0.00 -0.02 0.22 -0.06 0.17 -0.19 0.09 24 1 0.00 0.03 0.01 -0.03 -0.23 -0.07 0.01 -0.15 -0.14 25 1 0.01 0.05 0.04 0.01 -0.09 -0.09 -0.04 -0.22 -0.18 43 44 45 A A A Frequencies -- 1255.5890 1282.2011 1306.1938 Red. masses -- 1.0886 1.5170 2.4417 Frc consts -- 1.0111 1.4694 2.4545 IR Inten -- 0.1902 4.0425 1.9914 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.02 0.07 -0.04 0.00 0.01 0.00 2 6 -0.02 -0.04 0.00 0.04 0.05 0.02 0.00 -0.01 0.00 3 6 -0.01 -0.01 0.00 -0.06 0.09 0.03 0.01 0.00 0.01 4 6 -0.01 0.01 0.00 -0.06 -0.09 0.03 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.13 -0.08 0.17 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.13 -0.08 -0.17 7 6 -0.02 0.04 0.00 0.04 -0.05 0.02 0.00 -0.01 0.00 8 6 0.02 -0.03 -0.01 0.02 -0.07 -0.04 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.06 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 14 1 -0.04 0.29 -0.22 -0.14 -0.05 -0.26 -0.02 -0.07 0.00 15 1 0.03 0.20 -0.15 0.16 -0.33 -0.04 0.02 -0.09 0.03 16 1 -0.02 0.10 0.05 0.08 -0.34 -0.10 0.02 0.08 0.03 17 1 -0.04 -0.02 -0.08 0.06 -0.10 0.22 0.03 0.07 0.02 18 1 0.22 0.01 0.48 -0.12 -0.03 0.20 -0.01 -0.01 0.00 19 1 0.22 -0.01 0.48 -0.12 0.03 0.20 0.01 -0.01 0.00 20 1 0.01 0.02 -0.03 0.03 0.02 -0.04 -0.17 0.55 -0.26 21 1 0.01 -0.02 -0.03 0.03 -0.02 -0.04 0.17 0.55 0.26 22 1 -0.04 0.02 -0.08 0.06 0.10 0.22 -0.03 0.07 -0.02 23 1 -0.02 -0.10 0.05 0.08 0.34 -0.10 -0.02 0.08 -0.03 24 1 0.03 -0.20 -0.15 0.16 0.33 -0.04 -0.02 -0.09 -0.03 25 1 -0.04 -0.29 -0.22 -0.14 0.05 -0.26 0.02 -0.07 0.00 46 47 48 A A A Frequencies -- 1327.1744 1356.6922 1372.8037 Red. masses -- 1.2942 1.1623 1.1178 Frc consts -- 1.3431 1.2605 1.2412 IR Inten -- 0.1591 6.4703 0.0574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 -0.01 -0.05 -0.01 0.01 0.00 -0.04 2 6 0.03 0.07 0.01 0.00 -0.05 0.01 -0.03 0.02 -0.02 3 6 -0.02 0.00 -0.05 -0.02 0.03 0.01 0.02 -0.01 0.03 4 6 0.02 0.00 0.05 0.02 0.03 -0.01 -0.02 -0.01 -0.04 5 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.07 -0.01 0.00 -0.05 -0.01 0.03 0.02 0.02 8 6 0.01 -0.06 -0.02 0.01 -0.05 0.01 -0.01 0.00 0.04 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.27 -0.03 0.23 0.24 0.24 0.16 0.06 0.20 15 1 -0.08 0.29 -0.10 -0.25 0.20 0.23 -0.18 -0.02 0.28 16 1 -0.01 -0.31 -0.12 -0.21 0.19 0.04 0.42 -0.04 0.04 17 1 -0.05 -0.29 0.03 -0.01 0.20 -0.22 0.05 -0.13 0.34 18 1 0.12 -0.01 0.31 -0.03 0.02 0.02 -0.01 0.00 -0.05 19 1 -0.12 -0.01 -0.31 0.03 0.02 -0.02 0.01 0.00 0.05 20 1 -0.01 0.06 -0.04 0.00 0.01 -0.01 0.01 -0.01 0.00 21 1 0.01 0.06 0.04 0.00 0.01 0.01 -0.01 -0.01 0.00 22 1 0.05 -0.29 -0.03 0.01 0.20 0.22 -0.05 -0.13 -0.34 23 1 0.01 -0.31 0.12 0.21 0.19 -0.04 -0.41 -0.04 -0.04 24 1 0.08 0.29 0.10 0.25 0.20 -0.23 0.18 -0.02 -0.28 25 1 -0.05 0.27 0.03 -0.23 0.24 -0.24 -0.16 0.05 -0.20 49 50 51 A A A Frequencies -- 1373.5331 1385.6756 1433.8704 Red. masses -- 1.1218 7.7157 1.5294 Frc consts -- 1.2469 8.7287 1.8527 IR Inten -- 6.1285 183.1331 0.2925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.03 0.09 2 6 0.02 0.01 0.01 0.01 0.00 0.00 -0.07 -0.02 -0.06 3 6 0.03 0.00 0.05 0.01 0.01 0.01 0.04 -0.06 -0.02 4 6 0.03 0.00 0.05 0.01 -0.01 0.01 0.04 0.06 -0.02 5 6 0.00 0.00 0.00 -0.09 0.03 -0.10 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 -0.09 -0.03 -0.10 0.00 0.01 0.00 7 6 0.02 -0.01 0.01 0.01 0.00 0.00 -0.07 0.02 -0.06 8 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.03 0.09 9 6 -0.01 -0.01 -0.01 0.26 0.21 0.31 0.00 0.00 0.01 10 8 0.01 0.00 0.01 -0.21 0.00 -0.25 0.00 0.00 0.00 11 6 -0.01 0.01 -0.01 0.26 -0.21 0.31 0.00 0.00 0.01 12 8 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 -0.19 -0.13 -0.21 -0.03 -0.01 -0.05 -0.20 -0.22 -0.15 15 1 0.20 -0.01 -0.32 0.04 -0.02 -0.06 0.21 -0.03 -0.26 16 1 -0.36 0.01 -0.07 -0.11 0.00 -0.02 0.36 -0.02 0.03 17 1 -0.04 0.12 -0.28 -0.01 0.05 -0.08 -0.02 -0.22 0.26 18 1 -0.04 0.00 -0.13 -0.05 -0.04 0.01 0.07 -0.02 -0.04 19 1 -0.04 0.00 -0.13 -0.05 0.04 0.01 0.07 0.02 -0.04 20 1 0.01 -0.02 0.01 -0.17 0.28 -0.27 -0.02 0.00 0.01 21 1 0.01 0.02 0.01 -0.17 -0.28 -0.27 -0.02 0.00 0.01 22 1 -0.04 -0.12 -0.28 -0.01 -0.05 -0.08 -0.02 0.22 0.26 23 1 -0.37 -0.01 -0.07 -0.11 0.00 -0.02 0.36 0.02 0.03 24 1 0.20 0.01 -0.33 0.04 0.02 -0.06 0.21 0.03 -0.26 25 1 -0.19 0.13 -0.22 -0.03 0.01 -0.05 -0.20 0.22 -0.15 52 53 54 A A A Frequencies -- 1473.7997 1529.6558 1613.2235 Red. masses -- 2.6085 3.7571 9.7849 Frc consts -- 3.3383 5.1796 15.0036 IR Inten -- 20.8914 6.3472 0.3189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.15 -0.02 0.00 -0.14 0.04 -0.10 0.27 2 6 -0.12 -0.07 -0.10 -0.09 0.00 -0.11 0.17 0.10 0.21 3 6 -0.07 0.09 0.03 0.12 0.00 0.27 0.20 0.00 0.44 4 6 0.07 0.09 -0.03 0.12 0.00 0.27 -0.20 0.00 -0.44 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.12 -0.07 0.10 -0.09 0.00 -0.11 -0.17 0.10 -0.21 8 6 0.00 -0.08 -0.15 -0.02 0.00 -0.14 -0.04 -0.10 -0.27 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 0.10 -0.15 0.14 0.30 0.01 -0.08 0.05 -0.08 15 1 0.12 0.25 -0.27 -0.11 0.20 -0.07 0.02 0.11 0.06 16 1 0.31 0.25 0.09 0.03 -0.20 -0.13 0.02 -0.11 0.06 17 1 0.04 0.09 0.20 -0.08 -0.31 0.13 -0.01 -0.04 -0.12 18 1 -0.08 0.07 0.04 -0.07 0.00 -0.17 -0.07 -0.01 -0.17 19 1 0.08 0.07 -0.04 -0.07 0.00 -0.17 0.07 -0.01 0.17 20 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.04 0.09 -0.20 -0.08 0.31 0.13 0.01 -0.04 0.12 23 1 -0.31 0.25 -0.09 0.03 0.20 -0.13 -0.02 -0.11 -0.06 24 1 -0.12 0.25 0.27 -0.11 -0.20 -0.07 -0.02 0.11 -0.06 25 1 0.11 0.10 0.15 0.14 -0.30 0.01 0.08 0.05 0.08 55 56 57 A A A Frequencies -- 1716.6397 2104.7024 2182.6597 Red. masses -- 8.2743 13.1699 12.7818 Frc consts -- 14.3661 34.3728 35.8769 IR Inten -- 132.0469 506.9973 166.1435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.03 0.57 -0.01 0.03 -0.04 0.03 0.04 0.03 0.05 6 6 -0.03 -0.57 -0.01 -0.03 -0.04 -0.03 0.04 -0.03 0.05 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.04 -0.02 -0.20 0.50 -0.24 -0.17 0.53 -0.21 10 8 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 11 6 0.00 0.04 -0.02 0.20 0.50 0.24 -0.17 -0.53 -0.21 12 8 0.01 0.00 0.01 -0.11 -0.34 -0.14 0.10 0.32 0.13 13 8 0.01 0.00 0.01 0.11 -0.34 0.14 0.10 -0.32 0.13 14 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.03 -0.06 0.03 0.00 -0.01 -0.01 0.01 0.01 -0.01 19 1 -0.03 0.06 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.01 20 1 0.26 0.18 0.26 -0.02 0.01 -0.02 0.02 0.08 0.05 21 1 0.26 -0.18 0.26 0.02 0.01 0.02 0.02 -0.08 0.05 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 58 59 60 A A A Frequencies -- 2984.7823 2986.2741 3007.9874 Red. masses -- 1.0833 1.0836 1.0888 Frc consts -- 5.6864 5.6936 5.8044 IR Inten -- 0.0405 2.3695 5.5365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 -0.03 0.00 0.01 0.06 0.00 -0.01 2 6 0.02 0.00 -0.02 -0.04 0.00 0.03 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.02 0.04 0.00 -0.03 -0.02 0.00 0.01 8 6 0.05 0.00 -0.01 0.03 0.00 -0.01 0.06 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.45 -0.14 -0.30 0.25 -0.08 -0.17 -0.49 0.15 0.33 15 1 0.20 0.09 0.15 0.11 0.05 0.08 -0.19 -0.09 -0.15 16 1 -0.01 -0.05 0.14 0.02 0.09 -0.24 0.01 0.03 -0.09 17 1 -0.29 0.08 0.08 0.52 -0.13 -0.13 0.21 -0.06 -0.05 18 1 0.01 -0.01 0.00 0.03 -0.03 -0.01 0.01 -0.01 0.00 19 1 -0.01 -0.01 0.00 -0.03 -0.03 0.01 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.29 0.08 -0.08 -0.52 -0.13 0.13 0.21 0.06 -0.05 23 1 0.01 -0.05 -0.14 -0.02 0.09 0.24 0.01 -0.03 -0.09 24 1 -0.20 0.09 -0.15 -0.11 0.05 -0.08 -0.19 0.09 -0.15 25 1 -0.45 -0.14 0.30 -0.25 -0.08 0.17 -0.49 -0.15 0.33 61 62 63 A A A Frequencies -- 3009.0372 3083.6913 3086.0330 Red. masses -- 1.0885 1.0545 1.0527 Frc consts -- 5.8069 5.9081 5.9067 IR Inten -- 20.4419 5.3486 13.7155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.02 0.03 -0.02 -0.02 -0.04 2 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 -0.02 0.00 0.00 -0.02 0.02 -0.03 -0.02 0.02 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.18 -0.06 -0.12 0.27 -0.07 -0.15 -0.24 0.06 0.13 15 1 0.07 0.04 0.06 -0.51 -0.20 -0.31 0.50 0.20 0.31 16 1 0.02 0.09 -0.23 0.01 0.02 -0.05 -0.03 -0.05 0.14 17 1 0.57 -0.15 -0.15 -0.02 0.00 0.01 0.06 -0.01 -0.02 18 1 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.57 0.15 -0.15 0.02 0.00 -0.01 0.06 0.01 -0.02 23 1 0.02 -0.09 -0.23 -0.01 0.02 0.05 -0.03 0.05 0.14 24 1 0.07 -0.04 0.06 0.51 -0.20 0.31 0.50 -0.20 0.31 25 1 0.18 0.06 -0.12 -0.27 -0.07 0.15 -0.24 -0.06 0.13 64 65 66 A A A Frequencies -- 3087.0030 3089.7992 3190.0829 Red. masses -- 1.0548 1.0542 1.0793 Frc consts -- 5.9224 5.9298 6.4713 IR Inten -- 2.3676 2.4087 187.1997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.06 -0.01 -0.03 0.02 -0.01 -0.01 15 1 -0.04 -0.02 -0.02 -0.12 -0.05 -0.07 0.01 0.00 0.01 16 1 -0.11 -0.20 0.59 -0.10 -0.20 0.59 0.00 0.00 -0.01 17 1 0.28 -0.06 -0.10 0.25 -0.05 -0.09 0.02 -0.01 -0.01 18 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.44 0.51 0.19 19 1 0.00 0.00 0.00 0.01 0.01 0.00 0.44 0.51 -0.19 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 -0.28 -0.06 0.10 0.25 0.05 -0.09 -0.02 -0.01 0.01 23 1 0.11 -0.20 -0.59 -0.10 0.20 0.58 0.00 0.00 0.01 24 1 0.04 -0.02 0.02 -0.12 0.05 -0.07 -0.01 0.00 -0.01 25 1 -0.02 -0.01 0.01 0.06 0.01 -0.03 -0.02 -0.01 0.01 67 68 69 A A A Frequencies -- 3197.2456 3246.0856 3254.9288 Red. masses -- 1.0805 1.0818 1.0942 Frc consts -- 6.5077 6.7162 6.8302 IR Inten -- 3.2323 56.8634 86.6935 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.03 -0.04 -0.04 6 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.03 0.04 -0.04 7 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 0.51 0.19 -0.01 0.01 0.00 0.00 0.01 0.00 19 1 -0.44 -0.51 0.19 0.01 0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 -0.01 0.31 0.45 0.45 0.30 0.45 0.45 21 1 0.00 0.00 -0.01 -0.31 0.45 -0.45 0.30 -0.45 0.45 22 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 180.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1569.189242516.012613064.14998 X 1.00000 0.00000 -0.00075 Y 0.00000 1.00000 0.00000 Z 0.00075 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05520 0.03443 0.02827 Rotational constants (GHZ): 1.15011 0.71730 0.58899 1 imaginary frequencies ignored. Zero-point vibrational energy 536787.0 (Joules/Mol) 128.29518 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.33 74.41 76.88 108.69 138.60 (Kelvin) 209.59 229.75 435.74 472.52 530.35 552.76 702.52 758.44 865.03 907.69 965.06 996.41 1007.07 1036.57 1047.88 1106.74 1223.28 1273.42 1279.90 1324.74 1344.12 1380.39 1442.45 1522.88 1529.04 1570.64 1586.98 1598.66 1610.53 1621.32 1641.19 1663.69 1718.20 1720.32 1755.81 1804.17 1806.51 1844.80 1879.32 1909.51 1951.98 1975.16 1976.21 1993.68 2063.02 2120.47 2200.83 2321.07 2469.86 3028.19 3140.36 4294.43 4296.58 4327.82 4329.33 4436.74 4440.11 4441.50 4445.53 4589.81 4600.12 4670.39 4683.11 Zero-point correction= 0.204451 (Hartree/Particle) Thermal correction to Energy= 0.216208 Thermal correction to Enthalpy= 0.217152 Thermal correction to Gibbs Free Energy= 0.164581 Sum of electronic and zero-point Energies= 0.197457 Sum of electronic and thermal Energies= 0.209213 Sum of electronic and thermal Enthalpies= 0.210158 Sum of electronic and thermal Free Energies= 0.157587 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.672 43.233 110.644 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.871 Vibrational 133.895 37.271 38.302 Vibration 1 0.594 1.982 5.525 Vibration 2 0.596 1.977 4.751 Vibration 3 0.596 1.976 4.686 Vibration 4 0.599 1.965 4.004 Vibration 5 0.603 1.952 3.527 Vibration 6 0.617 1.907 2.728 Vibration 7 0.622 1.892 2.554 Vibration 8 0.694 1.668 1.401 Vibration 9 0.712 1.619 1.268 Vibration 10 0.741 1.537 1.086 Vibration 11 0.753 1.504 1.023 Vibration 12 0.844 1.276 0.688 Vibration 13 0.882 1.190 0.594 Vibration 14 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.198583D-75 -75.702059 -174.310432 Total V=0 0.218195D+19 18.338846 42.226753 Vib (Bot) 0.167918D-89 -89.774903 -206.714353 Vib (Bot) 1 0.591740D+01 0.772131 1.777897 Vib (Bot) 2 0.399663D+01 0.601694 1.385452 Vib (Bot) 3 0.386732D+01 0.587410 1.352561 Vib (Bot) 4 0.272809D+01 0.435858 1.003601 Vib (Bot) 5 0.213188D+01 0.328763 0.757004 Vib (Bot) 6 0.139369D+01 0.144166 0.331954 Vib (Bot) 7 0.126617D+01 0.102491 0.235995 Vib (Bot) 8 0.626939D+00 -0.202775 -0.466906 Vib (Bot) 9 0.569474D+00 -0.244526 -0.563042 Vib (Bot) 10 0.494372D+00 -0.305946 -0.704466 Vib (Bot) 11 0.469235D+00 -0.328609 -0.756651 Vib (Bot) 12 0.340087D+00 -0.468410 -1.078554 Vib (Bot) 13 0.304195D+00 -0.516848 -1.190087 Vib (Bot) 14 0.248047D+00 -0.605466 -1.394136 Vib (V=0) 0.184502D+05 4.266002 9.822832 Vib (V=0) 1 0.643849D+01 0.808784 1.862293 Vib (V=0) 2 0.452779D+01 0.655886 1.510233 Vib (V=0) 3 0.439950D+01 0.643404 1.481492 Vib (V=0) 4 0.327353D+01 0.515016 1.185869 Vib (V=0) 5 0.268973D+01 0.429709 0.989440 Vib (V=0) 6 0.198067D+01 0.296811 0.683433 Vib (V=0) 7 0.186132D+01 0.269820 0.621283 Vib (V=0) 8 0.130191D+01 0.114580 0.263829 Vib (V=0) 9 0.125783D+01 0.099621 0.229385 Vib (V=0) 10 0.120314D+01 0.080316 0.184934 Vib (V=0) 11 0.118570D+01 0.073974 0.170332 Vib (V=0) 12 0.110470D+01 0.043243 0.099572 Vib (V=0) 13 0.108526D+01 0.035536 0.081824 Vib (V=0) 14 0.105815D+01 0.024546 0.056519 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949836D+08 7.977649 18.369215 Rotational 0.124507D+07 6.095195 14.034706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003001 -0.000001405 0.000002220 2 6 0.000000272 0.000008320 -0.000003490 3 6 -0.000005230 -0.000003036 0.000001183 4 6 0.000007540 -0.000003081 0.000002783 5 6 -0.000001019 -0.000000068 0.000008311 6 6 0.000001434 0.000001758 -0.000004107 7 6 -0.000000355 -0.000008467 0.000001425 8 6 0.000002171 0.000003486 -0.000002247 9 6 -0.000002649 -0.000002968 -0.000006896 10 8 -0.000003942 0.000001257 -0.000000522 11 6 0.000000553 -0.000000355 0.000000974 12 8 0.000001087 0.000001302 -0.000000284 13 8 0.000004617 0.000000111 0.000002122 14 1 0.000000106 0.000001099 -0.000000442 15 1 0.000000392 -0.000000448 -0.000000102 16 1 -0.000000209 -0.000000059 0.000000262 17 1 0.000000160 0.000000472 -0.000000249 18 1 0.000001079 -0.000000870 -0.000000181 19 1 -0.000002506 0.000002206 -0.000001144 20 1 -0.000003489 0.000000794 -0.000001245 21 1 0.000002301 0.000001716 0.000001220 22 1 0.000000058 -0.000000673 0.000001017 23 1 0.000000105 -0.000000300 0.000000024 24 1 0.000000118 -0.000000031 -0.000000132 25 1 0.000000405 -0.000000762 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008467 RMS 0.000002712 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009154 RMS 0.000001183 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 --- -0.01149 0.00013 0.00157 0.00222 0.00334 Eigenvalues --- 0.00531 0.00754 0.00804 0.01035 0.01049 Eigenvalues --- 0.01275 0.01612 0.01919 0.02021 0.02621 Eigenvalues --- 0.02899 0.03090 0.03191 0.03342 0.03354 Eigenvalues --- 0.03402 0.03625 0.03809 0.03855 0.04058 Eigenvalues --- 0.04467 0.04695 0.05071 0.05278 0.05702 Eigenvalues --- 0.05879 0.06227 0.06233 0.07393 0.07716 Eigenvalues --- 0.08604 0.09224 0.09964 0.10675 0.11502 Eigenvalues --- 0.13212 0.14988 0.16380 0.21678 0.27078 Eigenvalues --- 0.28186 0.31481 0.31502 0.31750 0.31961 Eigenvalues --- 0.33232 0.33414 0.33811 0.34148 0.35042 Eigenvalues --- 0.35227 0.35974 0.36583 0.37488 0.38575 Eigenvalues --- 0.38826 0.43397 0.45824 0.46869 0.48133 Eigenvalues --- 0.59481 0.70583 1.18034 1.18858 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D63 D27 1 -0.54432 -0.54426 -0.15974 0.15971 0.15963 D53 A24 A15 D21 D52 1 -0.15960 0.15263 0.15257 0.14621 -0.14618 Angle between quadratic step and forces= 66.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013968 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72398 0.00000 0.00000 0.00000 0.00000 2.72398 R2 2.99229 0.00000 0.00000 0.00001 0.00001 2.99230 R3 2.12628 0.00000 0.00000 0.00000 0.00000 2.12627 R4 2.11636 0.00000 0.00000 0.00000 0.00000 2.11636 R5 2.72241 0.00000 0.00000 0.00001 0.00001 2.72242 R6 2.99988 -0.00001 0.00000 -0.00006 -0.00006 2.99983 R7 2.11479 0.00000 0.00000 0.00000 0.00000 2.11479 R8 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 R9 5.04219 0.00000 0.00000 -0.00026 -0.00026 5.04193 R10 2.72241 0.00000 0.00000 0.00002 0.00002 2.72242 R11 2.72398 0.00000 0.00000 -0.00001 -0.00001 2.72398 R12 2.07034 0.00000 0.00000 -0.00001 -0.00001 2.07034 R13 5.04192 0.00000 0.00000 0.00001 0.00001 5.04193 R14 2.07033 0.00000 0.00000 0.00000 0.00000 2.07034 R15 2.56864 0.00000 0.00000 0.00000 0.00000 2.56864 R16 2.81986 0.00000 0.00000 -0.00001 -0.00001 2.81985 R17 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R18 2.81985 0.00000 0.00000 0.00000 0.00000 2.81985 R19 2.05909 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.12615 0.00000 0.00000 0.00001 0.00001 2.12615 R21 2.11479 0.00000 0.00000 0.00000 0.00000 2.11479 R22 2.11636 0.00000 0.00000 0.00000 0.00000 2.11636 R23 2.12627 0.00000 0.00000 0.00000 0.00000 2.12627 R24 2.66479 0.00000 0.00000 0.00000 0.00000 2.66479 R25 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 R26 2.66478 0.00000 0.00000 0.00001 0.00001 2.66479 R27 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 A1 1.96114 0.00000 0.00000 -0.00001 -0.00001 1.96112 A2 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A3 1.95433 0.00000 0.00000 0.00001 0.00001 1.95433 A4 1.81771 0.00000 0.00000 -0.00001 -0.00001 1.81770 A5 1.90848 0.00000 0.00000 0.00001 0.00001 1.90849 A6 1.88487 0.00000 0.00000 0.00000 0.00000 1.88487 A7 1.95987 0.00000 0.00000 -0.00001 -0.00001 1.95986 A8 1.95718 0.00000 0.00000 -0.00001 -0.00001 1.95717 A9 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A10 1.90862 0.00000 0.00000 0.00001 0.00001 1.90863 A11 1.81421 0.00000 0.00000 0.00002 0.00002 1.81423 A12 1.88457 0.00000 0.00000 -0.00001 -0.00001 1.88456 A13 1.68503 0.00000 0.00000 0.00004 0.00004 1.68507 A14 1.92244 0.00000 0.00000 0.00007 0.00007 1.92251 A15 1.07365 0.00000 0.00000 0.00002 0.00002 1.07367 A16 2.07630 0.00000 0.00000 -0.00003 -0.00003 2.07627 A17 2.11599 0.00000 0.00000 0.00002 0.00002 2.11601 A18 2.09032 0.00000 0.00000 0.00002 0.00002 2.09034 A19 2.07626 0.00000 0.00000 0.00002 0.00002 2.07627 A20 1.92248 0.00000 0.00000 0.00004 0.00004 1.92251 A21 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A22 1.68521 0.00000 0.00000 -0.00014 -0.00014 1.68507 A23 2.11601 0.00000 0.00000 -0.00001 -0.00001 2.11601 A24 1.07366 0.00000 0.00000 0.00002 0.00002 1.07367 A25 1.82107 0.00000 0.00000 -0.00009 -0.00009 1.82098 A26 1.61432 0.00000 0.00000 0.00019 0.00019 1.61451 A27 1.38396 0.00000 0.00000 0.00003 0.00003 1.38399 A28 1.88229 0.00000 0.00000 0.00001 0.00001 1.88230 A29 2.25975 0.00000 0.00000 0.00000 0.00000 2.25975 A30 2.13746 0.00000 0.00000 -0.00002 -0.00002 2.13744 A31 1.82088 0.00000 0.00000 0.00010 0.00010 1.82098 A32 1.61450 0.00000 0.00000 0.00001 0.00001 1.61451 A33 1.38410 0.00000 0.00000 -0.00012 -0.00012 1.38399 A34 1.88231 0.00000 0.00000 -0.00001 -0.00001 1.88230 A35 2.25976 0.00000 0.00000 -0.00001 -0.00001 2.25975 A36 2.13742 0.00000 0.00000 0.00002 0.00002 2.13744 A37 1.95984 0.00000 0.00000 0.00002 0.00002 1.95986 A38 1.81423 0.00000 0.00000 0.00001 0.00001 1.81423 A39 1.90863 0.00000 0.00000 0.00001 0.00001 1.90863 A40 1.93276 0.00000 0.00000 -0.00003 -0.00003 1.93273 A41 1.95717 0.00000 0.00000 0.00000 0.00000 1.95717 A42 1.88456 0.00000 0.00000 0.00000 0.00000 1.88456 A43 1.96112 0.00000 0.00000 0.00000 0.00000 1.96112 A44 1.90849 0.00000 0.00000 0.00001 0.00001 1.90849 A45 1.81772 0.00000 0.00000 -0.00002 -0.00002 1.81770 A46 1.95432 0.00000 0.00000 0.00001 0.00001 1.95433 A47 1.93111 0.00000 0.00000 -0.00001 -0.00001 1.93110 A48 1.88486 0.00000 0.00000 0.00001 0.00001 1.88487 A49 1.89222 0.00000 0.00000 0.00000 0.00000 1.89222 A50 2.35390 0.00000 0.00000 -0.00001 -0.00001 2.35389 A51 2.03706 0.00000 0.00000 0.00001 0.00001 2.03707 A52 1.87570 0.00000 0.00000 -0.00001 -0.00001 1.87569 A53 1.89222 0.00000 0.00000 0.00000 0.00000 1.89222 A54 2.35389 0.00000 0.00000 0.00000 0.00000 2.35389 A55 2.03707 0.00000 0.00000 0.00000 0.00000 2.03707 D1 0.80030 0.00000 0.00000 -0.00001 -0.00001 0.80028 D2 -1.11961 0.00000 0.00000 0.00014 0.00014 -1.11947 D3 -2.30562 0.00000 0.00000 0.00010 0.00010 -2.30552 D4 -1.22325 0.00000 0.00000 0.00000 0.00000 -1.22324 D5 3.14004 0.00000 0.00000 0.00015 0.00015 3.14019 D6 1.95402 0.00000 0.00000 0.00012 0.00012 1.95414 D7 2.95627 0.00000 0.00000 0.00000 0.00000 2.95626 D8 1.03636 0.00000 0.00000 0.00014 0.00014 1.03651 D9 -0.14965 0.00000 0.00000 0.00011 0.00011 -0.14954 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 2.18132 0.00000 0.00000 0.00004 0.00004 2.18136 D12 -2.09082 0.00000 0.00000 0.00005 0.00005 -2.09077 D13 2.09075 0.00000 0.00000 0.00001 0.00001 2.09077 D14 -2.01109 0.00000 0.00000 0.00003 0.00003 -2.01105 D15 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D16 -2.18138 0.00000 0.00000 0.00001 0.00001 -2.18136 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 2.01101 0.00000 0.00000 0.00004 0.00004 2.01105 D19 -0.79977 0.00000 0.00000 0.00002 0.00002 -0.79975 D20 1.24891 0.00000 0.00000 -0.00003 -0.00003 1.24888 D21 2.30560 0.00000 0.00000 -0.00010 -0.00010 2.30551 D22 -2.95714 0.00000 0.00000 0.00002 0.00002 -2.95712 D23 -0.90846 0.00000 0.00000 -0.00003 -0.00003 -0.90849 D24 0.14823 0.00000 0.00000 -0.00010 -0.00010 0.14814 D25 1.21968 0.00000 0.00000 0.00005 0.00005 1.21972 D26 -3.01483 0.00000 0.00000 0.00000 0.00000 -3.01483 D27 -1.95814 0.00000 0.00000 -0.00007 -0.00007 -1.95821 D28 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D29 2.09000 0.00000 0.00000 -0.00006 -0.00006 2.08993 D30 -2.18419 0.00000 0.00000 -0.00006 -0.00006 -2.18425 D31 2.18430 0.00000 0.00000 -0.00006 -0.00006 2.18425 D32 -2.00893 0.00000 0.00000 -0.00008 -0.00008 -2.00901 D33 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D34 -2.08988 0.00000 0.00000 -0.00005 -0.00005 -2.08993 D35 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D36 2.00907 0.00000 0.00000 -0.00007 -0.00007 2.00901 D37 1.13377 0.00000 0.00000 -0.00018 -0.00018 1.13359 D38 3.03851 0.00000 0.00000 -0.00013 -0.00013 3.03838 D39 -1.10509 0.00000 0.00000 -0.00019 -0.00019 -1.10528 D40 -1.03297 0.00000 0.00000 -0.00020 -0.00020 -1.03317 D41 0.87177 0.00000 0.00000 -0.00015 -0.00015 0.87162 D42 3.01135 0.00000 0.00000 -0.00021 -0.00021 3.01115 D43 -3.01810 0.00000 0.00000 -0.00019 -0.00019 -3.01829 D44 -1.11336 0.00000 0.00000 -0.00014 -0.00014 -1.11350 D45 1.02622 0.00000 0.00000 -0.00020 -0.00020 1.02602 D46 -1.24882 0.00000 0.00000 -0.00006 -0.00006 -1.24888 D47 3.01490 0.00000 0.00000 -0.00006 -0.00006 3.01484 D48 0.90853 0.00000 0.00000 -0.00004 -0.00004 0.90849 D49 0.79971 0.00000 0.00000 0.00004 0.00004 0.79975 D50 -1.21976 0.00000 0.00000 0.00004 0.00004 -1.21972 D51 2.95706 0.00000 0.00000 0.00006 0.00006 2.95712 D52 -2.30540 0.00000 0.00000 -0.00011 -0.00011 -2.30550 D53 1.95832 0.00000 0.00000 -0.00011 -0.00011 1.95821 D54 -0.14805 0.00000 0.00000 -0.00009 -0.00009 -0.14814 D55 1.11941 0.00000 0.00000 0.00007 0.00007 1.11947 D56 -1.03655 0.00000 0.00000 0.00005 0.00005 -1.03651 D57 -3.14023 0.00000 0.00000 0.00004 0.00004 -3.14019 D58 -0.80026 0.00000 0.00000 -0.00002 -0.00002 -0.80028 D59 -2.95622 0.00000 0.00000 -0.00004 -0.00004 -2.95626 D60 1.22329 0.00000 0.00000 -0.00005 -0.00005 1.22324 D61 2.30539 0.00000 0.00000 0.00012 0.00012 2.30552 D62 0.14943 0.00000 0.00000 0.00011 0.00011 0.14954 D63 -1.95424 0.00000 0.00000 0.00010 0.00010 -1.95414 D64 1.03342 0.00000 0.00000 -0.00025 -0.00025 1.03317 D65 -0.87137 0.00000 0.00000 -0.00025 -0.00025 -0.87162 D66 -3.01087 0.00000 0.00000 -0.00028 -0.00028 -3.01115 D67 -1.13339 0.00000 0.00000 -0.00020 -0.00020 -1.13359 D68 -3.03817 0.00000 0.00000 -0.00021 -0.00021 -3.03838 D69 1.10552 0.00000 0.00000 -0.00024 -0.00024 1.10528 D70 3.01857 0.00000 0.00000 -0.00027 -0.00027 3.01829 D71 1.11378 0.00000 0.00000 -0.00028 -0.00028 1.11350 D72 -1.02572 0.00000 0.00000 -0.00031 -0.00031 -1.02602 D73 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D74 1.70060 0.00000 0.00000 0.00023 0.00023 1.70083 D75 -1.53316 0.00000 0.00000 0.00025 0.00025 -1.53291 D76 -1.70083 0.00000 0.00000 0.00000 0.00000 -1.70083 D77 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D78 3.04938 0.00000 0.00000 0.00007 0.00007 3.04945 D79 1.53277 0.00000 0.00000 0.00014 0.00014 1.53291 D80 -3.04964 0.00000 0.00000 0.00019 0.00019 -3.04945 D81 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D82 -1.85368 0.00000 0.00000 -0.00009 -0.00009 -1.85377 D83 1.28605 0.00000 0.00000 -0.00021 -0.00021 1.28584 D84 -0.00486 0.00000 0.00000 -0.00012 -0.00012 -0.00497 D85 3.13487 0.00000 0.00000 -0.00024 -0.00024 3.13463 D86 3.05258 0.00000 0.00000 -0.00024 -0.00024 3.05234 D87 -0.09088 0.00000 0.00000 -0.00036 -0.00036 -0.09124 D88 1.85362 0.00000 0.00000 0.00014 0.00014 1.85377 D89 -1.28598 0.00000 0.00000 0.00014 0.00014 -1.28584 D90 0.00494 0.00000 0.00000 0.00003 0.00003 0.00497 D91 -3.13466 0.00000 0.00000 0.00003 0.00003 -3.13463 D92 -3.05235 0.00000 0.00000 0.00001 0.00001 -3.05234 D93 0.09123 0.00000 0.00000 0.00001 0.00001 0.09124 D94 0.00787 0.00000 0.00000 0.00014 0.00014 0.00801 D95 -3.13224 0.00000 0.00000 0.00023 0.00023 -3.13201 D96 -0.00790 0.00000 0.00000 -0.00011 -0.00011 -0.00801 D97 3.13211 0.00000 0.00000 -0.00010 -0.00010 3.13201 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-4.496098D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4415 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5834 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1252 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1199 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4406 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5875 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1191 -DE/DX = 0.0 ! ! R8 R(2,17) 1.1251 -DE/DX = 0.0 ! ! R9 R(3,5) 2.6682 -DE/DX = 0.0 ! ! R10 R(3,7) 1.4406 -DE/DX = 0.0 ! ! R11 R(3,8) 1.4415 -DE/DX = 0.0 ! ! R12 R(3,18) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,6) 2.6681 -DE/DX = 0.0 ! ! R14 R(4,19) 1.0956 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3593 -DE/DX = 0.0 ! ! R16 R(5,9) 1.4922 -DE/DX = 0.0 ! ! R17 R(5,20) 1.0896 -DE/DX = 0.0 ! ! R18 R(6,11) 1.4922 -DE/DX = 0.0 ! ! R19 R(6,21) 1.0896 -DE/DX = 0.0 ! ! R20 R(7,22) 1.1251 -DE/DX = 0.0 ! ! R21 R(7,23) 1.1191 -DE/DX = 0.0 ! ! R22 R(8,24) 1.1199 -DE/DX = 0.0 ! ! R23 R(8,25) 1.1252 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4101 -DE/DX = 0.0 ! ! R25 R(9,13) 1.2187 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4101 -DE/DX = 0.0 ! ! R27 R(11,12) 1.2187 -DE/DX = 0.0 ! ! A1 A(4,1,8) 112.3648 -DE/DX = 0.0 ! ! A2 A(4,1,14) 110.6436 -DE/DX = 0.0 ! ! A3 A(4,1,15) 111.9746 -DE/DX = 0.0 ! ! A4 A(8,1,14) 104.147 -DE/DX = 0.0 ! ! A5 A(8,1,15) 109.348 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.9949 -DE/DX = 0.0 ! ! A7 A(4,2,7) 112.2922 -DE/DX = 0.0 ! ! A8 A(4,2,16) 112.1383 -DE/DX = 0.0 ! ! A9 A(4,2,17) 110.7374 -DE/DX = 0.0 ! ! A10 A(7,2,16) 109.3559 -DE/DX = 0.0 ! ! A11 A(7,2,17) 103.9465 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.978 -DE/DX = 0.0 ! ! A13 A(5,3,7) 96.5451 -DE/DX = 0.0 ! ! A14 A(5,3,8) 110.1477 -DE/DX = 0.0 ! ! A15 A(5,3,18) 61.5158 -DE/DX = 0.0 ! ! A16 A(7,3,8) 118.9632 -DE/DX = 0.0 ! ! A17 A(7,3,18) 121.2374 -DE/DX = 0.0 ! ! A18 A(8,3,18) 119.7665 -DE/DX = 0.0 ! ! A19 A(1,4,2) 118.9608 -DE/DX = 0.0 ! ! A20 A(1,4,6) 110.1498 -DE/DX = 0.0 ! ! A21 A(1,4,19) 119.7682 -DE/DX = 0.0 ! ! A22 A(2,4,6) 96.5556 -DE/DX = 0.0 ! ! A23 A(2,4,19) 121.2387 -DE/DX = 0.0 ! ! A24 A(6,4,19) 61.516 -DE/DX = 0.0 ! ! A25 A(3,5,6) 104.3396 -DE/DX = 0.0 ! ! A26 A(3,5,9) 92.4937 -DE/DX = 0.0 ! ! A27 A(3,5,20) 79.2951 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.8475 -DE/DX = 0.0 ! ! A29 A(6,5,20) 129.474 -DE/DX = 0.0 ! ! A30 A(9,5,20) 122.4672 -DE/DX = 0.0 ! ! A31 A(4,6,5) 104.3285 -DE/DX = 0.0 ! ! A32 A(4,6,11) 92.5038 -DE/DX = 0.0 ! ! A33 A(4,6,21) 79.3034 -DE/DX = 0.0 ! ! A34 A(5,6,11) 107.8484 -DE/DX = 0.0 ! ! A35 A(5,6,21) 129.4744 -DE/DX = 0.0 ! ! A36 A(11,6,21) 122.4651 -DE/DX = 0.0 ! ! A37 A(2,7,3) 112.2908 -DE/DX = 0.0 ! ! A38 A(2,7,22) 103.9475 -DE/DX = 0.0 ! ! A39 A(2,7,23) 109.3562 -DE/DX = 0.0 ! ! A40 A(3,7,22) 110.739 -DE/DX = 0.0 ! ! A41 A(3,7,23) 112.1378 -DE/DX = 0.0 ! ! A42 A(22,7,23) 107.9772 -DE/DX = 0.0 ! ! A43 A(1,8,3) 112.3639 -DE/DX = 0.0 ! ! A44 A(1,8,24) 109.3483 -DE/DX = 0.0 ! ! A45 A(1,8,25) 104.1475 -DE/DX = 0.0 ! ! A46 A(3,8,24) 111.9743 -DE/DX = 0.0 ! ! A47 A(3,8,25) 110.6446 -DE/DX = 0.0 ! ! A48 A(24,8,25) 107.9945 -DE/DX = 0.0 ! ! A49 A(5,9,10) 108.4162 -DE/DX = 0.0 ! ! A50 A(5,9,13) 134.8687 -DE/DX = 0.0 ! ! A51 A(10,9,13) 116.7151 -DE/DX = 0.0 ! ! A52 A(9,10,11) 107.4697 -DE/DX = 0.0 ! ! A53 A(6,11,10) 108.4161 -DE/DX = 0.0 ! ! A54 A(6,11,12) 134.868 -DE/DX = 0.0 ! ! A55 A(10,11,12) 116.7158 -DE/DX = 0.0 ! ! D1 D(8,1,4,2) 45.8536 -DE/DX = 0.0 ! ! D2 D(8,1,4,6) -64.1487 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -132.1023 -DE/DX = 0.0 ! ! D4 D(14,1,4,2) -70.0869 -DE/DX = 0.0 ! ! D5 D(14,1,4,6) 179.9108 -DE/DX = 0.0 ! ! D6 D(14,1,4,19) 111.9572 -DE/DX = 0.0 ! ! D7 D(15,1,4,2) 169.3815 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 59.3792 -DE/DX = 0.0 ! ! D9 D(15,1,4,19) -8.5744 -DE/DX = 0.0 ! ! D10 D(4,1,8,3) -0.0013 -DE/DX = 0.0 ! ! D11 D(4,1,8,24) 124.9805 -DE/DX = 0.0 ! ! D12 D(4,1,8,25) -119.7949 -DE/DX = 0.0 ! ! D13 D(14,1,8,3) 119.7914 -DE/DX = 0.0 ! ! D14 D(14,1,8,24) -115.2268 -DE/DX = 0.0 ! ! D15 D(14,1,8,25) -0.0022 -DE/DX = 0.0 ! ! D16 D(15,1,8,3) -124.9838 -DE/DX = 0.0 ! ! D17 D(15,1,8,24) -0.0021 -DE/DX = 0.0 ! ! D18 D(15,1,8,25) 115.2225 -DE/DX = 0.0 ! ! D19 D(7,2,4,1) -45.8235 -DE/DX = 0.0 ! ! D20 D(7,2,4,6) 71.557 -DE/DX = 0.0 ! ! D21 D(7,2,4,19) 132.1012 -DE/DX = 0.0 ! ! D22 D(16,2,4,1) -169.4315 -DE/DX = 0.0 ! ! D23 D(16,2,4,6) -52.051 -DE/DX = 0.0 ! ! D24 D(16,2,4,19) 8.4932 -DE/DX = 0.0 ! ! D25 D(17,2,4,1) 69.8823 -DE/DX = 0.0 ! ! D26 D(17,2,4,6) -172.7372 -DE/DX = 0.0 ! ! D27 D(17,2,4,19) -112.193 -DE/DX = 0.0 ! ! D28 D(4,2,7,3) 0.0025 -DE/DX = 0.0 ! ! D29 D(4,2,7,22) 119.748 -DE/DX = 0.0 ! ! D30 D(4,2,7,23) -125.1449 -DE/DX = 0.0 ! ! D31 D(16,2,7,3) 125.1512 -DE/DX = 0.0 ! ! D32 D(16,2,7,22) -115.1033 -DE/DX = 0.0 ! ! D33 D(16,2,7,23) 0.0039 -DE/DX = 0.0 ! ! D34 D(17,2,7,3) -119.7412 -DE/DX = 0.0 ! ! D35 D(17,2,7,22) 0.0042 -DE/DX = 0.0 ! ! D36 D(17,2,7,23) 115.1114 -DE/DX = 0.0 ! ! D37 D(7,3,5,6) 64.9602 -DE/DX = 0.0 ! ! D38 D(7,3,5,9) 174.0939 -DE/DX = 0.0 ! ! D39 D(7,3,5,20) -63.317 -DE/DX = 0.0 ! ! D40 D(8,3,5,6) -59.1849 -DE/DX = 0.0 ! ! D41 D(8,3,5,9) 49.9489 -DE/DX = 0.0 ! ! D42 D(8,3,5,20) 172.5379 -DE/DX = 0.0 ! ! D43 D(18,3,5,6) -172.9246 -DE/DX = 0.0 ! ! D44 D(18,3,5,9) -63.7909 -DE/DX = 0.0 ! ! D45 D(18,3,5,20) 58.7981 -DE/DX = 0.0 ! ! D46 D(5,3,7,2) -71.5519 -DE/DX = 0.0 ! ! D47 D(5,3,7,22) 172.741 -DE/DX = 0.0 ! ! D48 D(5,3,7,23) 52.0551 -DE/DX = 0.0 ! ! D49 D(8,3,7,2) 45.8199 -DE/DX = 0.0 ! ! D50 D(8,3,7,22) -69.8872 -DE/DX = 0.0 ! ! D51 D(8,3,7,23) 169.4269 -DE/DX = 0.0 ! ! D52 D(18,3,7,2) -132.0895 -DE/DX = 0.0 ! ! D53 D(18,3,7,22) 112.2033 -DE/DX = 0.0 ! ! D54 D(18,3,7,23) -8.4825 -DE/DX = 0.0 ! ! D55 D(5,3,8,1) 64.1372 -DE/DX = 0.0 ! ! D56 D(5,3,8,24) -59.3902 -DE/DX = 0.0 ! ! D57 D(5,3,8,25) -179.9217 -DE/DX = 0.0 ! ! D58 D(7,3,8,1) -45.8515 -DE/DX = 0.0 ! ! D59 D(7,3,8,24) -169.3789 -DE/DX = 0.0 ! ! D60 D(7,3,8,25) 70.0896 -DE/DX = 0.0 ! ! D61 D(18,3,8,1) 132.0894 -DE/DX = 0.0 ! ! D62 D(18,3,8,24) 8.5619 -DE/DX = 0.0 ! ! D63 D(18,3,8,25) -111.9696 -DE/DX = 0.0 ! ! D64 D(1,4,6,5) 59.2103 -DE/DX = 0.0 ! ! D65 D(1,4,6,11) -49.9257 -DE/DX = 0.0 ! ! D66 D(1,4,6,21) -172.51 -DE/DX = 0.0 ! ! D67 D(2,4,6,5) -64.9383 -DE/DX = 0.0 ! ! D68 D(2,4,6,11) -174.0743 -DE/DX = 0.0 ! ! D69 D(2,4,6,21) 63.3414 -DE/DX = 0.0 ! ! D70 D(19,4,6,5) 172.9511 -DE/DX = 0.0 ! ! D71 D(19,4,6,11) 63.8151 -DE/DX = 0.0 ! ! D72 D(19,4,6,21) -58.7692 -DE/DX = 0.0 ! ! D73 D(3,5,6,4) -0.0102 -DE/DX = 0.0 ! ! D74 D(3,5,6,11) 97.4371 -DE/DX = 0.0 ! ! D75 D(3,5,6,21) -87.8434 -DE/DX = 0.0 ! ! D76 D(9,5,6,4) -97.4502 -DE/DX = 0.0 ! ! D77 D(9,5,6,11) -0.0029 -DE/DX = 0.0 ! ! D78 D(9,5,6,21) 174.7166 -DE/DX = 0.0 ! ! D79 D(20,5,6,4) 87.8211 -DE/DX = 0.0 ! ! D80 D(20,5,6,11) -174.7316 -DE/DX = 0.0 ! ! D81 D(20,5,6,21) -0.0121 -DE/DX = 0.0 ! ! D82 D(3,5,9,10) -106.2081 -DE/DX = 0.0 ! ! D83 D(3,5,9,13) 73.685 -DE/DX = 0.0 ! ! D84 D(6,5,9,10) -0.2783 -DE/DX = 0.0 ! ! D85 D(6,5,9,13) 179.6148 -DE/DX = 0.0 ! ! D86 D(20,5,9,10) 174.9 -DE/DX = 0.0 ! ! D87 D(20,5,9,13) -5.2069 -DE/DX = 0.0 ! ! D88 D(4,6,11,10) 106.2048 -DE/DX = 0.0 ! ! D89 D(4,6,11,12) -73.6812 -DE/DX = 0.0 ! ! D90 D(5,6,11,10) 0.2832 -DE/DX = 0.0 ! ! D91 D(5,6,11,12) -179.6028 -DE/DX = 0.0 ! ! D92 D(21,6,11,10) -174.8869 -DE/DX = 0.0 ! ! D93 D(21,6,11,12) 5.2271 -DE/DX = 0.0 ! ! D94 D(5,9,10,11) 0.4509 -DE/DX = 0.0 ! ! D95 D(13,9,10,11) -179.4643 -DE/DX = 0.0 ! ! D96 D(9,10,11,6) -0.4526 -DE/DX = 0.0 ! ! D97 D(9,10,11,12) 179.4569 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RAM1|ZDO|C10H12O3|LMB110|20-Mar-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,2.2542630516,-0.4893915379,2.2494209562|C,3. 240954035,-0.9352126236,0.0151397188|C,2.487652902,1.3932682757,0.5992 119081|C,2.2568369675,-1.2436415309,1.021036247|C,0.2339699993,0.71748 97276,-0.6591977935|C,0.1168037421,-0.6196817199,-0.4450861603|C,3.377 6353406,0.6265020028,-0.234715593|C,2.3906005229,1.0683730286,2.000232 3956|C,-0.6153751809,1.4180833052,0.3480066115|O,-1.2403315704,0.44657 06981,1.1567728557|C,-0.8113228882,-0.818919176,0.7062373361|O,-1.2466 823074,-1.7890379232,1.3017352122|O,-0.8637473976,2.5840189116,0.60136 35566|H,3.1529999773,-0.7474759714,2.8752702823|H,1.3377387808,-0.6884 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NY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 16:46:31 2014.